For BMRB entry 17810: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 121.626 3.614 RESID 2 (Q): C 175.080 175.080 174.639 0.441 RESID 2 (Q): CA 55.880 55.880 54.624 1.256 RESID 2 (Q): CB 30.450 30.450 30.760 -0.310 RESID 3 (Y): N 123.340 123.340 123.086 0.254 RESID 3 (Y): C 174.980 174.980 175.470 -0.490 RESID 3 (Y): CA 57.010 57.010 56.336 0.674 RESID 3 (Y): CB 43.670 43.670 42.433 1.237 RESID 4 (K): N 122.670 122.670 120.832 1.838 RESID 4 (K): C 173.310 173.310 174.023 -0.713 RESID 4 (K): CA 54.880 54.880 54.713 0.167 RESID 4 (K): CB 36.250 36.250 37.277 -1.027 RESID 5 (L): N 126.980 126.980 126.054 0.926 RESID 5 (L): C 174.800 174.800 174.538 0.262 RESID 5 (L): CA 52.970 52.970 52.612 0.358 RESID 5 (L): CB 42.540 42.540 45.367 -2.827 RESID 6 (I): N 126.260 126.260 125.196 1.064 RESID 6 (I): C 175.310 175.310 174.354 0.956 RESID 6 (I): CA 59.970 59.970 58.523 1.448 RESID 6 (I): CB 37.850 37.850 38.471 -0.621 RESID 7 (L): N 127.080 127.080 128.107 -1.027 RESID 7 (L): C 175.120 175.120 176.011 -0.891 RESID 7 (L): CA 54.660 54.660 54.205 0.455 RESID 7 (L): CB 42.900 42.900 43.349 -0.449 RESID 8 (N): N 125.110 125.110 122.293 2.817 RESID 8 (N): C 176.430 176.430 174.708 1.722 RESID 8 (N): CA 50.720 50.720 51.939 -1.219 RESID 8 (N): CB 38.370 38.370 38.266 0.104 RESID 9 (G): N 109.620 109.620 108.302 1.318 RESID 9 (G): C 173.220 173.220 174.630 -1.410 RESID 9 (G): CA 44.580 44.580 43.670 0.910 RESID 10 (K): N 121.070 121.070 123.280 -2.210 RESID 10 (K): C 179.170 179.170 177.078 2.092 RESID 10 (K): CA 59.270 59.270 58.910 0.360 RESID 10 (K): CB 32.850 32.850 32.283 0.567 RESID 11 (T): N 106.400 106.400 110.504 -4.104 RESID 11 (T): C 173.420 173.420 174.325 -0.905 RESID 11 (T): CA 61.910 61.910 62.151 -0.241 RESID 11 (T): CB 69.490 69.490 70.516 -1.026 RESID 12 (L): N 127.760 127.760 123.091 4.669 RESID 12 (L): C 173.850 173.850 174.219 -0.369 RESID 12 (L): CA 54.430 54.430 54.624 -0.194 RESID 12 (L): CB 43.070 43.070 43.849 -0.779 RESID 13 (K): N 123.250 123.250 124.558 -1.308 RESID 13 (K): C 175.830 175.830 175.862 -0.032 RESID 13 (K): CA 53.340 53.340 55.121 -1.781 RESID 13 (K): CB 38.830 38.830 36.366 2.464 RESID 14 (G): N 105.610 105.610 111.614 -6.004 RESID 14 (G): C 171.370 171.370 172.189 -0.819 RESID 14 (G): CA 44.890 44.890 45.041 -0.152 RESID 15 (E): N 121.070 121.070 120.483 0.587 RESID 15 (E): C 174.110 174.110 175.245 -1.135 RESID 15 (E): CA 53.890 53.890 55.542 -1.652 RESID 15 (E): CB 34.160 34.160 34.173 -0.013 RESID 16 (T): N 115.180 115.180 116.597 -1.417 RESID 16 (T): C 172.040 172.040 172.412 -0.372 RESID 16 (T): CA 60.120 60.120 61.257 -1.137 RESID 16 (T): CB 70.510 70.510 70.325 0.185 RESID 17 (T): N 116.050 116.050 116.484 -0.434 RESID 17 (T): C 174.250 174.250 173.596 0.654 RESID 17 (T): CA 60.320 60.320 60.430 -0.110 RESID 17 (T): CB 72.640 72.640 71.288 1.352 RESID 18 (T): N 116.260 116.260 116.765 -0.505 RESID 18 (T): C 171.270 171.270 172.214 -0.944 RESID 18 (T): CA 61.310 61.310 61.500 -0.190 RESID 18 (T): CB 70.840 70.840 70.500 0.340 RESID 19 (E): N 125.350 125.350 125.511 -0.161 RESID 19 (E): C 175.900 175.900 175.324 0.576 RESID 19 (E): CA 54.330 54.330 54.970 -0.640 RESID 19 (E): CB 30.560 30.560 31.661 -1.101 RESID 20 (A): N 125.880 125.880 128.495 -2.615 RESID 20 (A): C 177.790 177.790 176.537 1.253 RESID 20 (A): CA 50.690 50.690 51.205 -0.515 RESID 20 (A): CB 23.670 23.670 21.675 1.995 RESID 21 (V): N 116.280 116.280 118.757 -2.477 RESID 21 (V): C 175.100 175.100 174.796 0.304 RESID 21 (V): CA 63.470 63.470 65.138 -1.668 RESID 21 (V): CB 31.960 31.960 31.498 0.462 RESID 22 (D): N 115.520 115.520 113.976 1.544 RESID 22 (D): C 175.080 175.080 175.890 -0.810 RESID 22 (D): CA 52.530 52.530 53.247 -0.717 RESID 22 (D): CB 42.300 42.300 41.812 0.488 RESID 23 (A): N 122.820 122.820 121.812 1.008 RESID 23 (A): C 179.730 179.730 178.688 1.042 RESID 23 (A): CA 54.550 54.550 54.894 -0.344 RESID 23 (A): CB 18.200 18.200 18.365 -0.165 RESID 24 (A): N 120.750 120.750 121.137 -0.387 RESID 24 (A): C 181.530 181.530 179.352 2.178 RESID 24 (A): CA 54.540 54.540 54.596 -0.056 RESID 24 (A): CB 18.200 18.200 18.020 0.180 RESID 25 (T): N 117.370 117.370 114.859 2.511 RESID 25 (T): C 175.920 175.920 175.908 0.012 RESID 25 (T): CA 67.230 67.230 65.771 1.459 RESID 25 (T): CB 67.820 67.820 68.980 -1.160 RESID 26 (A): N 123.990 123.990 124.255 -0.265 RESID 26 (A): C 177.280 177.280 178.423 -1.143 RESID 26 (A): CA 55.020 55.020 54.690 0.330 RESID 26 (A): CB 17.550 17.550 17.357 0.193 RESID 27 (E): N 116.350 116.350 117.028 -0.678 RESID 27 (E): C 177.820 177.820 178.324 -0.504 RESID 27 (E): CA 59.090 59.090 59.059 0.031 RESID 27 (E): CB 29.060 29.060 28.829 0.231 RESID 28 (K): N 117.380 117.380 119.287 -1.907 RESID 28 (K): C 179.240 179.240 179.070 0.170 RESID 28 (K): CA 60.190 60.190 58.754 1.436 RESID 28 (K): CB 32.790 32.790 32.139 0.651 RESID 29 (V): N 119.340 119.340 120.147 -0.807 RESID 29 (V): C 178.980 178.980 178.012 0.968 RESID 29 (V): CA 66.310 66.310 66.357 -0.047 RESID 29 (V): CB 31.920 31.920 31.051 0.869 RESID 30 (F): N 118.680 118.680 119.126 -0.446 RESID 30 (F): C 179.090 179.090 177.860 1.230 RESID 30 (F): CA 57.540 57.540 61.839 -4.299 RESID 30 (F): CB 37.490 37.490 37.886 -0.396 RESID 31 (K): N 120.760 120.760 119.508 1.252 RESID 31 (K): C 179.570 179.570 178.638 0.932 RESID 31 (K): CA 60.110 60.110 59.764 0.346 RESID 31 (K): CB 31.610 31.610 31.623 -0.013 RESID 32 (Q): N 121.290 121.290 119.938 1.352 RESID 32 (Q): C 177.580 177.580 177.945 -0.365 RESID 32 (Q): CA 58.920 58.920 59.197 -0.277 RESID 32 (Q): CB 28.970 28.970 28.598 0.372 RESID 33 (Y): N 120.990 120.990 121.832 -0.842 RESID 33 (Y): C 178.820 178.820 177.660 1.160 RESID 33 (Y): CA 61.590 61.590 60.920 0.670 RESID 33 (Y): CB 36.980 36.980 38.260 -1.280 RESID 34 (A): N 122.680 122.680 120.509 2.171 RESID 34 (A): C 179.620 179.620 179.577 0.043 RESID 34 (A): CA 56.070 56.070 55.441 0.629 RESID 34 (A): CB 18.100 18.100 18.578 -0.478 RESID 35 (N): N 118.200 118.200 118.097 0.103 RESID 35 (N): C 179.560 179.560 177.822 1.738 RESID 35 (N): CA 57.040 57.040 56.166 0.874 RESID 35 (N): CB 39.250 39.250 38.868 0.382 RESID 36 (D): N 121.080 121.080 120.838 0.242 RESID 36 (D): C 176.180 176.180 177.495 -1.315 RESID 36 (D): CA 55.910 55.910 56.395 -0.485 RESID 36 (D): CB 38.310 38.310 40.184 -1.874 RESID 37 (N): N 115.040 115.040 116.377 -1.337 RESID 37 (N): C 174.280 174.280 175.223 -0.943 RESID 37 (N): CA 53.510 53.510 52.212 1.298 RESID 37 (N): CB 40.350 40.350 38.059 2.291 RESID 38 (G): N 108.350 108.350 107.945 0.405 RESID 38 (G): C 174.030 174.030 174.447 -0.417 RESID 38 (G): CA 46.800 46.800 46.058 0.742 RESID 39 (V): N 121.790 121.790 120.068 1.722 RESID 39 (V): C 175.200 175.200 174.562 0.638 RESID 39 (V): CA 61.720 61.720 62.123 -0.403 RESID 39 (V): CB 31.940 31.940 32.692 -0.752 RESID 40 (D): N 131.050 131.050 127.392 3.658 RESID 40 (D): C 174.890 174.890 174.670 0.220 RESID 40 (D): CA 52.770 52.770 53.089 -0.319 RESID 40 (D): CB 41.710 41.710 43.019 -1.309 RESID 41 (G): N 108.100 108.100 110.229 -2.129 RESID 41 (G): C 172.810 172.810 173.003 -0.193 RESID 41 (G): CA 45.100 45.100 44.975 0.125 RESID 42 (E): N 119.020 119.020 120.905 -1.885 RESID 42 (E): C 177.940 177.940 175.749 2.191 RESID 42 (E): CA 55.100 55.100 55.449 -0.349 RESID 42 (E): CB 31.480 31.480 32.029 -0.549 RESID 43 (W): N 124.950 124.950 123.168 1.782 RESID 43 (W): C 177.420 177.420 177.056 0.364 RESID 43 (W): CA 57.460 57.460 56.359 1.101 RESID 43 (W): CB 33.810 33.810 32.175 1.635 RESID 44 (T): N 109.210 109.210 116.324 -7.114 RESID 44 (T): C 174.030 174.030 172.161 1.869 RESID 44 (T): CA 60.940 60.940 60.806 0.134 RESID 44 (T): CB 73.090 73.090 70.351 2.739 RESID 45 (Y): N 118.610 118.610 124.130 -5.520 RESID 45 (Y): C 171.910 171.910 173.323 -1.413 RESID 45 (Y): CA 57.840 57.840 56.785 1.055 RESID 45 (Y): CB 42.620 42.620 41.880 0.740 RESID 46 (D): N 126.340 126.340 125.963 0.377 RESID 46 (D): C 176.300 176.300 175.155 1.145 RESID 46 (D): CA 50.890 50.890 51.237 -0.347 RESID 46 (D): CB 42.600 42.600 43.092 -0.492 RESID 47 (D): N 123.390 123.390 126.315 -2.925 RESID 47 (D): C 177.510 177.510 176.754 0.756 RESID 47 (D): CA 54.640 54.640 55.081 -0.442 RESID 47 (D): CB 43.000 43.000 40.373 2.627 RESID 48 (A): N 118.980 118.980 121.754 -2.774 RESID 48 (A): C 179.700 179.700 178.260 1.440 RESID 48 (A): CA 53.990 53.990 53.695 0.295 RESID 48 (A): CB 19.000 19.000 19.497 -0.497 RESID 49 (T): N 104.230 104.230 108.937 -4.707 RESID 49 (T): C 175.840 175.840 175.109 0.731 RESID 49 (T): CA 60.270 60.270 61.631 -1.361 RESID 49 (T): CB 69.900 69.900 70.711 -0.811 RESID 50 (K): N 119.710 119.710 117.719 1.991 RESID 50 (K): C 175.470 175.470 174.863 0.607 RESID 50 (K): CA 55.590 55.590 57.090 -1.500 RESID 50 (K): CB 28.030 28.030 29.119 -1.089 RESID 51 (T): N 112.000 112.000 114.766 -2.766 RESID 51 (T): C 174.440 174.440 173.491 0.949 RESID 51 (T): CA 62.470 62.470 62.164 0.306 RESID 51 (T): CB 71.710 71.710 71.191 0.519 RESID 52 (F): N 130.280 130.280 126.394 3.886 RESID 52 (F): C 175.810 175.810 175.307 0.503 RESID 52 (F): CA 56.580 56.580 56.713 -0.133 RESID 52 (F): CB 43.060 43.060 42.933 0.127 RESID 53 (T): N 112.210 112.210 113.569 -1.359 RESID 53 (T): C 172.250 172.250 172.498 -0.248 RESID 53 (T): CA 60.390 60.390 60.564 -0.174 RESID 53 (T): CB 71.890 71.890 72.045 -0.155 RESID 54 (V): N 118.430 118.430 122.980 -4.550 RESID 54 (V): C 172.620 172.620 173.338 -0.718 RESID 54 (V): CA 58.480 58.480 58.986 -0.506 RESID 54 (V): CB 32.720 32.720 34.791 -2.071 RESID 55 (T): N 124.100 124.100 124.633 -0.533 RESID 55 (T): C 174.170 174.170 173.608 0.562 RESID 55 (T): CA 61.320 61.320 61.375 -0.055 RESID 55 (T): CB 72.090 72.090 70.831 1.259 N HA C CA CB H RESID 3 (Y): 0.254 ----- -0.490 0.674 1.237 ----- RESID 4 (K): 1.838 ----- -0.713 0.167 -1.027 ----- RESID 5 (L): 0.926 ----- 0.262 0.358 -2.827 ----- RESID 6 (I): 1.064 ----- 0.956 1.448 -0.621 ----- RESID 7 (L): -1.027 ----- -0.891 0.455 -0.449 ----- RESID 8 (N): 2.817 ----- 1.722 -1.219 0.104 ----- RESID 9 (G): 1.318 ----- -1.410 0.910 ----- ----- RESID 10 (K): -2.210 ----- 2.092 0.360 0.567 ----- RESID 11 (T): -4.104 ----- -0.905 -0.241 -1.026 ----- RESID 12 (L): 4.669 ----- -0.369 -0.194 -0.779 ----- RESID 13 (K): -1.308 ----- -0.032 -1.781 2.464 ----- RESID 14 (G): -6.004 ----- -0.819 -0.152 ----- ----- RESID 15 (E): 0.587 ----- -1.135 -1.652 -0.013 ----- RESID 16 (T): -1.417 ----- -0.372 -1.137 0.185 ----- RESID 17 (T): -0.434 ----- 0.654 -0.110 1.352 ----- RESID 18 (T): -0.505 ----- -0.944 -0.190 0.340 ----- RESID 19 (E): -0.161 ----- 0.576 -0.640 -1.101 ----- RESID 20 (A): -2.615 ----- 1.253 -0.515 1.995 ----- RESID 21 (V): -2.477 ----- 0.304 -1.668 0.462 ----- RESID 22 (D): 1.544 ----- -0.810 -0.717 0.488 ----- RESID 23 (A): 1.008 ----- 1.042 -0.344 -0.165 ----- RESID 24 (A): -0.387 ----- 2.178 -0.056 0.180 ----- RESID 25 (T): 2.511 ----- 0.012 1.459 -1.160 ----- RESID 26 (A): -0.265 ----- -1.143 0.330 0.193 ----- RESID 27 (E): -0.678 ----- -0.504 0.031 0.231 ----- RESID 28 (K): -1.907 ----- 0.170 1.436 0.651 ----- RESID 29 (V): -0.807 ----- 0.968 -0.047 0.869 ----- RESID 30 (F): -0.446 ----- 1.230 -4.299 -0.396 ----- RESID 31 (K): 1.252 ----- 0.932 0.346 -0.013 ----- RESID 32 (Q): 1.352 ----- -0.365 -0.277 0.372 ----- RESID 33 (Y): -0.842 ----- 1.160 0.670 -1.280 ----- RESID 34 (A): 2.171 ----- 0.043 0.629 -0.478 ----- RESID 35 (N): 0.103 ----- 1.738 0.874 0.382 ----- RESID 36 (D): 0.242 ----- -1.315 -0.485 -1.874 ----- RESID 37 (N): -1.337 ----- -0.943 1.298 2.291 ----- RESID 38 (G): 0.405 ----- -0.417 0.742 ----- ----- RESID 39 (V): 1.722 ----- 0.638 -0.403 -0.752 ----- RESID 40 (D): 3.658 ----- 0.220 -0.319 -1.309 ----- RESID 41 (G): -2.129 ----- -0.193 0.125 ----- ----- RESID 42 (E): -1.885 ----- 2.191 -0.349 -0.549 ----- RESID 43 (W): 1.782 ----- 0.364 1.101 1.635 ----- RESID 44 (T): -7.114 ----- 1.869 0.134 2.739 ----- RESID 45 (Y): -5.520 ----- -1.413 1.055 0.740 ----- RESID 46 (D): 0.377 ----- 1.145 -0.347 -0.492 ----- RESID 47 (D): -2.925 ----- 0.756 -0.442 2.627 ----- RESID 48 (A): -2.774 ----- 1.440 0.295 -0.497 ----- RESID 49 (T): -4.707 ----- 0.731 -1.361 -0.811 ----- RESID 50 (K): 1.991 ----- 0.607 -1.500 -1.089 ----- RESID 51 (T): -2.766 ----- 0.949 0.306 0.519 ----- RESID 52 (F): 3.886 ----- 0.503 -0.133 0.127 ----- RESID 53 (T): -1.359 ----- -0.248 -0.174 -0.155 ----- RESID 54 (V): -4.550 ----- -0.718 -0.506 -2.071 ----- RESID 55 (T): -0.533 ----- 0.562 -0.055 1.259 ----- DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 54 Average Difference: 0.446 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 54 Average Difference: -0.251 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 54 Average Difference: 0.090 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 50 Average Difference: -0.055 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.300 1.940 RESID 2 (Q): C 175.080 175.080 174.114 0.966 RESID 2 (Q): CA 55.880 55.880 54.612 1.268 RESID 2 (Q): CB 30.450 30.450 31.293 -0.843 RESID 3 (Y): N 123.340 123.340 124.778 -1.438 RESID 3 (Y): C 174.980 174.980 174.782 0.198 RESID 3 (Y): CA 57.010 57.010 56.409 0.601 RESID 3 (Y): CB 43.670 43.670 42.985 0.685 RESID 4 (K): N 122.670 122.670 120.492 2.178 RESID 4 (K): C 173.310 173.310 174.042 -0.732 RESID 4 (K): CA 54.880 54.880 54.850 0.030 RESID 4 (K): CB 36.250 36.250 37.379 -1.129 RESID 5 (L): N 126.980 126.980 125.460 1.520 RESID 5 (L): C 174.800 174.800 174.592 0.208 RESID 5 (L): CA 52.970 52.970 52.751 0.220 RESID 5 (L): CB 42.540 42.540 45.347 -2.807 RESID 6 (I): N 126.260 126.260 125.320 0.940 RESID 6 (I): C 175.310 175.310 174.404 0.906 RESID 6 (I): CA 59.970 59.970 58.622 1.348 RESID 6 (I): CB 37.850 37.850 38.343 -0.493 RESID 7 (L): N 127.080 127.080 127.734 -0.654 RESID 7 (L): C 175.120 175.120 175.720 -0.600 RESID 7 (L): CA 54.660 54.660 54.105 0.555 RESID 7 (L): CB 42.900 42.900 43.472 -0.572 RESID 8 (N): N 125.110 125.110 122.872 2.238 RESID 8 (N): C 176.430 176.430 174.657 1.773 RESID 8 (N): CA 50.720 50.720 51.747 -1.027 RESID 8 (N): CB 38.370 38.370 39.417 -1.048 RESID 9 (G): N 109.620 109.620 108.108 1.512 RESID 9 (G): C 173.220 173.220 174.572 -1.352 RESID 9 (G): CA 44.580 44.580 43.718 0.862 RESID 10 (K): N 121.070 121.070 122.094 -1.024 RESID 10 (K): C 179.170 179.170 177.517 1.653 RESID 10 (K): CA 59.270 59.270 58.706 0.564 RESID 10 (K): CB 32.850 32.850 32.467 0.383 RESID 11 (T): N 106.400 106.400 110.492 -4.092 RESID 11 (T): C 173.420 173.420 174.572 -1.152 RESID 11 (T): CA 61.910 61.910 62.583 -0.673 RESID 11 (T): CB 69.490 69.490 70.868 -1.379 RESID 12 (L): N 127.760 127.760 122.858 4.902 RESID 12 (L): C 173.850 173.850 174.025 -0.175 RESID 12 (L): CA 54.430 54.430 54.853 -0.423 RESID 12 (L): CB 43.070 43.070 43.958 -0.888 RESID 13 (K): N 123.250 123.250 124.762 -1.512 RESID 13 (K): C 175.830 175.830 175.951 -0.121 RESID 13 (K): CA 53.340 53.340 55.237 -1.897 RESID 13 (K): CB 38.830 38.830 35.712 3.118 RESID 14 (G): N 105.610 105.610 112.739 -7.129 RESID 14 (G): C 171.370 171.370 172.043 -0.673 RESID 14 (G): CA 44.890 44.890 44.875 0.015 RESID 15 (E): N 121.070 121.070 120.902 0.168 RESID 15 (E): C 174.110 174.110 175.047 -0.937 RESID 15 (E): CA 53.890 53.890 55.208 -1.318 RESID 15 (E): CB 34.160 34.160 34.473 -0.313 RESID 16 (T): N 115.180 115.180 115.562 -0.382 RESID 16 (T): C 172.040 172.040 172.339 -0.299 RESID 16 (T): CA 60.120 60.120 62.009 -1.889 RESID 16 (T): CB 70.510 70.510 71.921 -1.411 RESID 17 (T): N 116.050 116.050 119.688 -3.638 RESID 17 (T): C 174.250 174.250 173.350 0.900 RESID 17 (T): CA 60.320 60.320 60.370 -0.050 RESID 17 (T): CB 72.640 72.640 70.504 2.136 RESID 18 (T): N 116.260 116.260 119.922 -3.662 RESID 18 (T): C 171.270 171.270 172.220 -0.950 RESID 18 (T): CA 61.310 61.310 61.163 0.148 RESID 18 (T): CB 70.840 70.840 70.692 0.148 RESID 19 (E): N 125.350 125.350 125.552 -0.202 RESID 19 (E): C 175.900 175.900 175.297 0.603 RESID 19 (E): CA 54.330 54.330 55.077 -0.746 RESID 19 (E): CB 30.560 30.560 31.526 -0.966 RESID 20 (A): N 125.880 125.880 128.476 -2.596 RESID 20 (A): C 177.790 177.790 176.567 1.223 RESID 20 (A): CA 50.690 50.690 50.845 -0.155 RESID 20 (A): CB 23.670 23.670 22.069 1.601 RESID 21 (V): N 116.280 116.280 119.735 -3.455 RESID 21 (V): C 175.100 175.100 176.049 -0.949 RESID 21 (V): CA 63.470 63.470 64.685 -1.215 RESID 21 (V): CB 31.960 31.960 32.280 -0.320 RESID 22 (D): N 115.520 115.520 116.155 -0.635 RESID 22 (D): C 175.080 175.080 175.760 -0.680 RESID 22 (D): CA 52.530 52.530 52.711 -0.181 RESID 22 (D): CB 42.300 42.300 41.814 0.486 RESID 23 (A): N 122.820 122.820 121.764 1.056 RESID 23 (A): C 179.730 179.730 178.732 0.998 RESID 23 (A): CA 54.550 54.550 54.944 -0.394 RESID 23 (A): CB 18.200 18.200 18.383 -0.183 RESID 24 (A): N 120.750 120.750 121.190 -0.440 RESID 24 (A): C 181.530 181.530 179.281 2.249 RESID 24 (A): CA 54.540 54.540 54.694 -0.154 RESID 24 (A): CB 18.200 18.200 18.081 0.119 RESID 25 (T): N 117.370 117.370 111.007 6.363 RESID 25 (T): C 175.920 175.920 176.176 -0.256 RESID 25 (T): CA 67.230 67.230 64.394 2.836 RESID 25 (T): CB 67.820 67.820 69.189 -1.369 RESID 26 (A): N 123.990 123.990 124.633 -0.643 RESID 26 (A): C 177.280 177.280 178.641 -1.361 RESID 26 (A): CA 55.020 55.020 54.692 0.328 RESID 26 (A): CB 17.550 17.550 17.502 0.048 RESID 27 (E): N 116.350 116.350 117.052 -0.702 RESID 27 (E): C 177.820 177.820 178.333 -0.513 RESID 27 (E): CA 59.090 59.090 59.112 -0.022 RESID 27 (E): CB 29.060 29.060 28.849 0.211 RESID 28 (K): N 117.380 117.380 119.178 -1.798 RESID 28 (K): C 179.240 179.240 179.091 0.149 RESID 28 (K): CA 60.190 60.190 58.664 1.526 RESID 28 (K): CB 32.790 32.790 32.163 0.627 RESID 29 (V): N 119.340 119.340 120.456 -1.116 RESID 29 (V): C 178.980 178.980 177.882 1.098 RESID 29 (V): CA 66.310 66.310 66.429 -0.119 RESID 29 (V): CB 31.920 31.920 31.450 0.470 RESID 30 (F): N 118.680 118.680 118.939 -0.259 RESID 30 (F): C 179.090 179.090 177.725 1.365 RESID 30 (F): CA 57.540 57.540 61.662 -4.122 RESID 30 (F): CB 37.490 37.490 38.026 -0.536 RESID 31 (K): N 120.760 120.760 119.166 1.594 RESID 31 (K): C 179.570 179.570 178.639 0.931 RESID 31 (K): CA 60.110 60.110 59.584 0.526 RESID 31 (K): CB 31.610 31.610 31.589 0.021 RESID 32 (Q): N 121.290 121.290 119.975 1.315 RESID 32 (Q): C 177.580 177.580 178.012 -0.432 RESID 32 (Q): CA 58.920 58.920 59.142 -0.223 RESID 32 (Q): CB 28.970 28.970 28.663 0.307 RESID 33 (Y): N 120.990 120.990 121.285 -0.295 RESID 33 (Y): C 178.820 178.820 177.108 1.712 RESID 33 (Y): CA 61.590 61.590 61.332 0.258 RESID 33 (Y): CB 36.980 36.980 38.292 -1.312 RESID 34 (A): N 122.680 122.680 119.823 2.857 RESID 34 (A): C 179.620 179.620 179.349 0.271 RESID 34 (A): CA 56.070 56.070 54.849 1.221 RESID 34 (A): CB 18.100 18.100 18.541 -0.441 RESID 35 (N): N 118.200 118.200 117.146 1.054 RESID 35 (N): C 179.560 179.560 178.125 1.435 RESID 35 (N): CA 57.040 57.040 55.977 1.063 RESID 35 (N): CB 39.250 39.250 38.785 0.465 RESID 36 (D): N 121.080 121.080 120.939 0.141 RESID 36 (D): C 176.180 176.180 176.816 -0.636 RESID 36 (D): CA 55.910 55.910 56.217 -0.307 RESID 36 (D): CB 38.310 38.310 40.266 -1.956 RESID 37 (N): N 115.040 115.040 115.437 -0.397 RESID 37 (N): C 174.280 174.280 175.469 -1.189 RESID 37 (N): CA 53.510 53.510 52.458 1.052 RESID 37 (N): CB 40.350 40.350 38.575 1.775 RESID 38 (G): N 108.350 108.350 107.332 1.018 RESID 38 (G): C 174.030 174.030 174.150 -0.120 RESID 38 (G): CA 46.800 46.800 45.647 1.153 RESID 39 (V): N 121.790 121.790 120.726 1.064 RESID 39 (V): C 175.200 175.200 174.589 0.611 RESID 39 (V): CA 61.720 61.720 62.845 -1.125 RESID 39 (V): CB 31.940 31.940 32.412 -0.472 RESID 40 (D): N 131.050 131.050 126.407 4.643 RESID 40 (D): C 174.890 174.890 175.103 -0.213 RESID 40 (D): CA 52.770 52.770 52.956 -0.186 RESID 40 (D): CB 41.710 41.710 43.640 -1.930 RESID 41 (G): N 108.100 108.100 109.853 -1.753 RESID 41 (G): C 172.810 172.810 173.191 -0.381 RESID 41 (G): CA 45.100 45.100 44.690 0.410 RESID 42 (E): N 119.020 119.020 120.878 -1.858 RESID 42 (E): C 177.940 177.940 175.557 2.383 RESID 42 (E): CA 55.100 55.100 55.717 -0.617 RESID 42 (E): CB 31.480 31.480 32.076 -0.596 RESID 43 (W): N 124.950 124.950 122.687 2.263 RESID 43 (W): C 177.420 177.420 177.276 0.144 RESID 43 (W): CA 57.460 57.460 56.309 1.151 RESID 43 (W): CB 33.810 33.810 32.323 1.487 RESID 44 (T): N 109.210 109.210 117.520 -8.310 RESID 44 (T): C 174.030 174.030 172.457 1.573 RESID 44 (T): CA 60.940 60.940 60.604 0.336 RESID 44 (T): CB 73.090 73.090 71.186 1.904 RESID 45 (Y): N 118.610 118.610 124.666 -6.056 RESID 45 (Y): C 171.910 171.910 173.372 -1.462 RESID 45 (Y): CA 57.840 57.840 56.778 1.062 RESID 45 (Y): CB 42.620 42.620 41.868 0.752 RESID 46 (D): N 126.340 126.340 126.135 0.205 RESID 46 (D): C 176.300 176.300 175.185 1.115 RESID 46 (D): CA 50.890 50.890 51.272 -0.382 RESID 46 (D): CB 42.600 42.600 43.040 -0.440 RESID 47 (D): N 123.390 123.390 126.308 -2.918 RESID 47 (D): C 177.510 177.510 176.756 0.754 RESID 47 (D): CA 54.640 54.640 55.085 -0.445 RESID 47 (D): CB 43.000 43.000 40.383 2.617 RESID 48 (A): N 118.980 118.980 122.731 -3.751 RESID 48 (A): C 179.700 179.700 178.540 1.160 RESID 48 (A): CA 53.990 53.990 54.108 -0.117 RESID 48 (A): CB 19.000 19.000 19.201 -0.201 RESID 49 (T): N 104.230 104.230 108.121 -3.891 RESID 49 (T): C 175.840 175.840 174.526 1.314 RESID 49 (T): CA 60.270 60.270 61.615 -1.345 RESID 49 (T): CB 69.900 69.900 70.691 -0.791 RESID 50 (K): N 119.710 119.710 117.900 1.810 RESID 50 (K): C 175.470 175.470 174.812 0.658 RESID 50 (K): CA 55.590 55.590 57.242 -1.652 RESID 50 (K): CB 28.030 28.030 29.153 -1.123 RESID 51 (T): N 112.000 112.000 114.198 -2.198 RESID 51 (T): C 174.440 174.440 173.313 1.127 RESID 51 (T): CA 62.470 62.470 62.154 0.316 RESID 51 (T): CB 71.710 71.710 71.244 0.466 RESID 52 (F): N 130.280 130.280 126.451 3.829 RESID 52 (F): C 175.810 175.810 175.226 0.584 RESID 52 (F): CA 56.580 56.580 56.658 -0.078 RESID 52 (F): CB 43.060 43.060 42.526 0.534 RESID 53 (T): N 112.210 112.210 114.339 -2.129 RESID 53 (T): C 172.250 172.250 172.607 -0.357 RESID 53 (T): CA 60.390 60.390 60.395 -0.005 RESID 53 (T): CB 71.890 71.890 72.209 -0.319 RESID 54 (V): N 118.430 118.430 123.139 -4.709 RESID 54 (V): C 172.620 172.620 173.277 -0.657 RESID 54 (V): CA 58.480 58.480 58.701 -0.221 RESID 54 (V): CB 32.720 32.720 34.287 -1.567 RESID 55 (T): N 124.100 124.100 124.446 -0.346 RESID 55 (T): C 174.170 174.170 173.909 0.261 RESID 55 (T): CA 61.320 61.320 61.181 0.139 RESID 55 (T): CB 72.090 72.090 71.134 0.956 N HA C CA CB H RESID 3 (Y): -1.438 ----- 0.198 0.601 0.685 ----- RESID 4 (K): 2.178 ----- -0.732 0.030 -1.129 ----- RESID 5 (L): 1.520 ----- 0.208 0.220 -2.807 ----- RESID 6 (I): 0.940 ----- 0.906 1.348 -0.493 ----- RESID 7 (L): -0.654 ----- -0.600 0.555 -0.572 ----- RESID 8 (N): 2.238 ----- 1.773 -1.027 -1.048 ----- RESID 9 (G): 1.512 ----- -1.352 0.862 ----- ----- RESID 10 (K): -1.024 ----- 1.653 0.564 0.383 ----- RESID 11 (T): -4.092 ----- -1.152 -0.673 -1.379 ----- RESID 12 (L): 4.902 ----- -0.175 -0.423 -0.888 ----- RESID 13 (K): -1.512 ----- -0.121 -1.897 3.118 ----- RESID 14 (G): -7.129 ----- -0.673 0.015 ----- ----- RESID 15 (E): 0.168 ----- -0.937 -1.318 -0.313 ----- RESID 16 (T): -0.382 ----- -0.299 -1.889 -1.411 ----- RESID 17 (T): -3.638 ----- 0.900 -0.050 2.136 ----- RESID 18 (T): -3.662 ----- -0.950 0.148 0.148 ----- RESID 19 (E): -0.202 ----- 0.603 -0.746 -0.966 ----- RESID 20 (A): -2.596 ----- 1.223 -0.155 1.601 ----- RESID 21 (V): -3.455 ----- -0.949 -1.215 -0.320 ----- RESID 22 (D): -0.635 ----- -0.680 -0.181 0.486 ----- RESID 23 (A): 1.056 ----- 0.998 -0.394 -0.183 ----- RESID 24 (A): -0.440 ----- 2.249 -0.154 0.119 ----- RESID 25 (T): 6.363 ----- -0.256 2.836 -1.369 ----- RESID 26 (A): -0.643 ----- -1.361 0.328 0.048 ----- RESID 27 (E): -0.702 ----- -0.513 -0.022 0.211 ----- RESID 28 (K): -1.798 ----- 0.149 1.526 0.627 ----- RESID 29 (V): -1.116 ----- 1.098 -0.119 0.470 ----- RESID 30 (F): -0.259 ----- 1.365 -4.122 -0.536 ----- RESID 31 (K): 1.594 ----- 0.931 0.526 0.021 ----- RESID 32 (Q): 1.315 ----- -0.432 -0.223 0.307 ----- RESID 33 (Y): -0.295 ----- 1.712 0.258 -1.312 ----- RESID 34 (A): 2.857 ----- 0.271 1.221 -0.441 ----- RESID 35 (N): 1.054 ----- 1.435 1.063 0.465 ----- RESID 36 (D): 0.141 ----- -0.636 -0.307 -1.956 ----- RESID 37 (N): -0.397 ----- -1.189 1.052 1.775 ----- RESID 38 (G): 1.018 ----- -0.120 1.153 ----- ----- RESID 39 (V): 1.064 ----- 0.611 -1.125 -0.472 ----- RESID 40 (D): 4.643 ----- -0.213 -0.186 -1.930 ----- RESID 41 (G): -1.753 ----- -0.381 0.410 ----- ----- RESID 42 (E): -1.858 ----- 2.383 -0.617 -0.596 ----- RESID 43 (W): 2.263 ----- 0.144 1.151 1.487 ----- RESID 44 (T): -8.310 ----- 1.573 0.336 1.904 ----- RESID 45 (Y): -6.056 ----- -1.462 1.062 0.752 ----- RESID 46 (D): 0.205 ----- 1.115 -0.382 -0.440 ----- RESID 47 (D): -2.918 ----- 0.754 -0.445 2.617 ----- RESID 48 (A): -3.751 ----- 1.160 -0.117 -0.201 ----- RESID 49 (T): -3.891 ----- 1.314 -1.345 -0.791 ----- RESID 50 (K): 1.810 ----- 0.658 -1.652 -1.123 ----- RESID 51 (T): -2.198 ----- 1.127 0.316 0.466 ----- RESID 52 (F): 3.829 ----- 0.584 -0.078 0.534 ----- RESID 53 (T): -2.129 ----- -0.357 -0.005 -0.319 ----- RESID 54 (V): -4.709 ----- -0.657 -0.221 -1.567 ----- RESID 55 (T): -0.346 ----- 0.261 0.139 0.956 ----- DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 54 Average Difference: 0.544 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 54 Average Difference: -0.262 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 54 Average Difference: 0.039 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 50 Average Difference: 0.082 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 122.287 2.953 RESID 2 (Q): C 175.080 175.080 174.206 0.874 RESID 2 (Q): CA 55.880 55.880 54.723 1.157 RESID 2 (Q): CB 30.450 30.450 30.559 -0.109 RESID 3 (Y): N 123.340 123.340 125.004 -1.664 RESID 3 (Y): C 174.980 174.980 175.336 -0.356 RESID 3 (Y): CA 57.010 57.010 56.461 0.549 RESID 3 (Y): CB 43.670 43.670 42.169 1.501 RESID 4 (K): N 122.670 122.670 120.925 1.745 RESID 4 (K): C 173.310 173.310 174.094 -0.784 RESID 4 (K): CA 54.880 54.880 54.729 0.151 RESID 4 (K): CB 36.250 36.250 37.307 -1.057 RESID 5 (L): N 126.980 126.980 126.207 0.773 RESID 5 (L): C 174.800 174.800 174.627 0.173 RESID 5 (L): CA 52.970 52.970 52.758 0.212 RESID 5 (L): CB 42.540 42.540 45.483 -2.943 RESID 6 (I): N 126.260 126.260 125.337 0.923 RESID 6 (I): C 175.310 175.310 174.421 0.889 RESID 6 (I): CA 59.970 59.970 58.580 1.390 RESID 6 (I): CB 37.850 37.850 38.397 -0.547 RESID 7 (L): N 127.080 127.080 127.970 -0.890 RESID 7 (L): C 175.120 175.120 175.700 -0.580 RESID 7 (L): CA 54.660 54.660 54.172 0.488 RESID 7 (L): CB 42.900 42.900 43.293 -0.393 RESID 8 (N): N 125.110 125.110 122.940 2.170 RESID 8 (N): C 176.430 176.430 174.732 1.698 RESID 8 (N): CA 50.720 50.720 51.714 -0.994 RESID 8 (N): CB 38.370 38.370 39.332 -0.962 RESID 9 (G): N 109.620 109.620 108.438 1.182 RESID 9 (G): C 173.220 173.220 174.578 -1.358 RESID 9 (G): CA 44.580 44.580 43.642 0.938 RESID 10 (K): N 121.070 121.070 121.085 -0.015 RESID 10 (K): C 179.170 179.170 177.499 1.671 RESID 10 (K): CA 59.270 59.270 58.887 0.383 RESID 10 (K): CB 32.850 32.850 32.479 0.371 RESID 11 (T): N 106.400 106.400 110.675 -4.275 RESID 11 (T): C 173.420 173.420 174.440 -1.020 RESID 11 (T): CA 61.910 61.910 62.167 -0.257 RESID 11 (T): CB 69.490 69.490 70.653 -1.163 RESID 12 (L): N 127.760 127.760 122.674 5.086 RESID 12 (L): C 173.850 173.850 174.152 -0.302 RESID 12 (L): CA 54.430 54.430 54.852 -0.422 RESID 12 (L): CB 43.070 43.070 43.830 -0.760 RESID 13 (K): N 123.250 123.250 124.457 -1.207 RESID 13 (K): C 175.830 175.830 175.884 -0.054 RESID 13 (K): CA 53.340 53.340 55.161 -1.821 RESID 13 (K): CB 38.830 38.830 36.355 2.475 RESID 14 (G): N 105.610 105.610 111.364 -5.754 RESID 14 (G): C 171.370 171.370 172.226 -0.856 RESID 14 (G): CA 44.890 44.890 44.947 -0.057 RESID 15 (E): N 121.070 121.070 120.508 0.562 RESID 15 (E): C 174.110 174.110 175.314 -1.204 RESID 15 (E): CA 53.890 53.890 55.535 -1.645 RESID 15 (E): CB 34.160 34.160 34.314 -0.154 RESID 16 (T): N 115.180 115.180 115.910 -0.730 RESID 16 (T): C 172.040 172.040 172.638 -0.598 RESID 16 (T): CA 60.120 60.120 61.694 -1.574 RESID 16 (T): CB 70.510 70.510 71.321 -0.811 RESID 17 (T): N 116.050 116.050 116.633 -0.583 RESID 17 (T): C 174.250 174.250 173.631 0.619 RESID 17 (T): CA 60.320 60.320 60.243 0.077 RESID 17 (T): CB 72.640 72.640 71.781 0.859 RESID 18 (T): N 116.260 116.260 116.908 -0.648 RESID 18 (T): C 171.270 171.270 172.235 -0.965 RESID 18 (T): CA 61.310 61.310 61.060 0.250 RESID 18 (T): CB 70.840 70.840 70.611 0.229 RESID 19 (E): N 125.350 125.350 125.407 -0.057 RESID 19 (E): C 175.900 175.900 175.133 0.767 RESID 19 (E): CA 54.330 54.330 55.319 -0.989 RESID 19 (E): CB 30.560 30.560 31.694 -1.134 RESID 20 (A): N 125.880 125.880 128.088 -2.208 RESID 20 (A): C 177.790 177.790 175.975 1.815 RESID 20 (A): CA 50.690 50.690 51.021 -0.331 RESID 20 (A): CB 23.670 23.670 21.358 2.312 RESID 21 (V): N 116.280 116.280 117.966 -1.686 RESID 21 (V): C 175.100 175.100 174.910 0.190 RESID 21 (V): CA 63.470 63.470 65.329 -1.859 RESID 21 (V): CB 31.960 31.960 31.846 0.114 RESID 22 (D): N 115.520 115.520 114.033 1.487 RESID 22 (D): C 175.080 175.080 175.936 -0.856 RESID 22 (D): CA 52.530 52.530 53.247 -0.717 RESID 22 (D): CB 42.300 42.300 41.823 0.477 RESID 23 (A): N 122.820 122.820 121.805 1.015 RESID 23 (A): C 179.730 179.730 178.729 1.001 RESID 23 (A): CA 54.550 54.550 54.896 -0.346 RESID 23 (A): CB 18.200 18.200 18.350 -0.150 RESID 24 (A): N 120.750 120.750 120.922 -0.172 RESID 24 (A): C 181.530 181.530 179.315 2.215 RESID 24 (A): CA 54.540 54.540 54.736 -0.196 RESID 24 (A): CB 18.200 18.200 17.919 0.281 RESID 25 (T): N 117.370 117.370 114.806 2.564 RESID 25 (T): C 175.920 175.920 175.913 0.007 RESID 25 (T): CA 67.230 67.230 65.378 1.852 RESID 25 (T): CB 67.820 67.820 68.830 -1.010 RESID 26 (A): N 123.990 123.990 124.345 -0.355 RESID 26 (A): C 177.280 177.280 178.384 -1.104 RESID 26 (A): CA 55.020 55.020 54.723 0.297 RESID 26 (A): CB 17.550 17.550 17.412 0.138 RESID 27 (E): N 116.350 116.350 117.098 -0.748 RESID 27 (E): C 177.820 177.820 178.320 -0.500 RESID 27 (E): CA 59.090 59.090 59.151 -0.061 RESID 27 (E): CB 29.060 29.060 28.857 0.203 RESID 28 (K): N 117.380 117.380 119.190 -1.810 RESID 28 (K): C 179.240 179.240 179.038 0.202 RESID 28 (K): CA 60.190 60.190 58.751 1.439 RESID 28 (K): CB 32.790 32.790 32.120 0.670 RESID 29 (V): N 119.340 119.340 120.113 -0.773 RESID 29 (V): C 178.980 178.980 177.607 1.373 RESID 29 (V): CA 66.310 66.310 65.979 0.331 RESID 29 (V): CB 31.920 31.920 31.004 0.916 RESID 30 (F): N 118.680 118.680 119.037 -0.357 RESID 30 (F): C 179.090 179.090 177.738 1.352 RESID 30 (F): CA 57.540 57.540 62.141 -4.601 RESID 30 (F): CB 37.490 37.490 37.852 -0.362 RESID 31 (K): N 120.760 120.760 118.755 2.005 RESID 31 (K): C 179.570 179.570 178.540 1.030 RESID 31 (K): CA 60.110 60.110 59.806 0.304 RESID 31 (K): CB 31.610 31.610 31.563 0.047 RESID 32 (Q): N 121.290 121.290 120.137 1.153 RESID 32 (Q): C 177.580 177.580 177.890 -0.310 RESID 32 (Q): CA 58.920 58.920 59.168 -0.248 RESID 32 (Q): CB 28.970 28.970 28.531 0.439 RESID 33 (Y): N 120.990 120.990 121.254 -0.264 RESID 33 (Y): C 178.820 178.820 176.912 1.908 RESID 33 (Y): CA 61.590 61.590 61.315 0.275 RESID 33 (Y): CB 36.980 36.980 38.367 -1.387 RESID 34 (A): N 122.680 122.680 119.601 3.079 RESID 34 (A): C 179.620 179.620 179.426 0.194 RESID 34 (A): CA 56.070 56.070 54.726 1.344 RESID 34 (A): CB 18.100 18.100 18.784 -0.684 RESID 35 (N): N 118.200 118.200 117.326 0.874 RESID 35 (N): C 179.560 179.560 177.949 1.611 RESID 35 (N): CA 57.040 57.040 56.155 0.885 RESID 35 (N): CB 39.250 39.250 38.611 0.639 RESID 36 (D): N 121.080 121.080 120.922 0.158 RESID 36 (D): C 176.180 176.180 176.815 -0.635 RESID 36 (D): CA 55.910 55.910 56.168 -0.258 RESID 36 (D): CB 38.310 38.310 40.230 -1.920 RESID 37 (N): N 115.040 115.040 115.440 -0.400 RESID 37 (N): C 174.280 174.280 175.463 -1.183 RESID 37 (N): CA 53.510 53.510 52.405 1.105 RESID 37 (N): CB 40.350 40.350 38.798 1.552 RESID 38 (G): N 108.350 108.350 107.461 0.889 RESID 38 (G): C 174.030 174.030 174.133 -0.103 RESID 38 (G): CA 46.800 46.800 45.561 1.239 RESID 39 (V): N 121.790 121.790 121.113 0.677 RESID 39 (V): C 175.200 175.200 174.615 0.585 RESID 39 (V): CA 61.720 61.720 61.424 0.296 RESID 39 (V): CB 31.940 31.940 31.741 0.199 RESID 40 (D): N 131.050 131.050 126.406 4.644 RESID 40 (D): C 174.890 174.890 175.010 -0.120 RESID 40 (D): CA 52.770 52.770 52.981 -0.211 RESID 40 (D): CB 41.710 41.710 43.459 -1.749 RESID 41 (G): N 108.100 108.100 110.033 -1.933 RESID 41 (G): C 172.810 172.810 173.176 -0.366 RESID 41 (G): CA 45.100 45.100 44.700 0.400 RESID 42 (E): N 119.020 119.020 121.052 -2.032 RESID 42 (E): C 177.940 177.940 175.515 2.425 RESID 42 (E): CA 55.100 55.100 55.679 -0.579 RESID 42 (E): CB 31.480 31.480 32.186 -0.706 RESID 43 (W): N 124.950 124.950 123.192 1.758 RESID 43 (W): C 177.420 177.420 177.072 0.348 RESID 43 (W): CA 57.460 57.460 56.218 1.242 RESID 43 (W): CB 33.810 33.810 32.159 1.651 RESID 44 (T): N 109.210 109.210 116.186 -6.976 RESID 44 (T): C 174.030 174.030 172.209 1.821 RESID 44 (T): CA 60.940 60.940 60.728 0.211 RESID 44 (T): CB 73.090 73.090 70.345 2.745 RESID 45 (Y): N 118.610 118.610 124.323 -5.713 RESID 45 (Y): C 171.910 171.910 173.382 -1.472 RESID 45 (Y): CA 57.840 57.840 56.779 1.061 RESID 45 (Y): CB 42.620 42.620 41.914 0.706 RESID 46 (D): N 126.340 126.340 126.223 0.117 RESID 46 (D): C 176.300 176.300 174.470 1.830 RESID 46 (D): CA 50.890 50.890 51.713 -0.823 RESID 46 (D): CB 42.600 42.600 43.136 -0.536 RESID 47 (D): N 123.390 123.390 127.561 -4.171 RESID 47 (D): C 177.510 177.510 176.832 0.678 RESID 47 (D): CA 54.640 54.640 54.853 -0.214 RESID 47 (D): CB 43.000 43.000 41.167 1.833 RESID 48 (A): N 118.980 118.980 120.385 -1.405 RESID 48 (A): C 179.700 179.700 178.377 1.323 RESID 48 (A): CA 53.990 53.990 53.895 0.095 RESID 48 (A): CB 19.000 19.000 19.176 -0.176 RESID 49 (T): N 104.230 104.230 106.406 -2.176 RESID 49 (T): C 175.840 175.840 174.583 1.257 RESID 49 (T): CA 60.270 60.270 61.420 -1.151 RESID 49 (T): CB 69.900 69.900 70.215 -0.315 RESID 50 (K): N 119.710 119.710 118.436 1.274 RESID 50 (K): C 175.470 175.470 174.780 0.690 RESID 50 (K): CA 55.590 55.590 57.070 -1.480 RESID 50 (K): CB 28.030 28.030 29.111 -1.081 RESID 51 (T): N 112.000 112.000 114.658 -2.658 RESID 51 (T): C 174.440 174.440 173.514 0.926 RESID 51 (T): CA 62.470 62.470 62.086 0.384 RESID 51 (T): CB 71.710 71.710 71.093 0.617 RESID 52 (F): N 130.280 130.280 126.901 3.379 RESID 52 (F): C 175.810 175.810 175.158 0.652 RESID 52 (F): CA 56.580 56.580 56.575 0.005 RESID 52 (F): CB 43.060 43.060 42.789 0.271 RESID 53 (T): N 112.210 112.210 114.279 -2.069 RESID 53 (T): C 172.250 172.250 172.620 -0.370 RESID 53 (T): CA 60.390 60.390 60.421 -0.031 RESID 53 (T): CB 71.890 71.890 72.206 -0.316 RESID 54 (V): N 118.430 118.430 123.313 -4.883 RESID 54 (V): C 172.620 172.620 173.312 -0.692 RESID 54 (V): CA 58.480 58.480 58.840 -0.360 RESID 54 (V): CB 32.720 32.720 34.280 -1.560 RESID 55 (T): N 124.100 124.100 124.857 -0.757 RESID 55 (T): C 174.170 174.170 173.545 0.625 RESID 55 (T): CA 61.320 61.320 61.078 0.242 RESID 55 (T): CB 72.090 72.090 70.971 1.119 N HA C CA CB H RESID 3 (Y): -1.664 ----- -0.356 0.549 1.501 ----- RESID 4 (K): 1.745 ----- -0.784 0.151 -1.057 ----- RESID 5 (L): 0.773 ----- 0.173 0.212 -2.943 ----- RESID 6 (I): 0.923 ----- 0.889 1.390 -0.547 ----- RESID 7 (L): -0.890 ----- -0.580 0.488 -0.393 ----- RESID 8 (N): 2.170 ----- 1.698 -0.994 -0.962 ----- RESID 9 (G): 1.182 ----- -1.358 0.938 ----- ----- RESID 10 (K): -0.015 ----- 1.671 0.383 0.371 ----- RESID 11 (T): -4.275 ----- -1.020 -0.257 -1.163 ----- RESID 12 (L): 5.086 ----- -0.302 -0.422 -0.760 ----- RESID 13 (K): -1.207 ----- -0.054 -1.821 2.475 ----- RESID 14 (G): -5.754 ----- -0.856 -0.057 ----- ----- RESID 15 (E): 0.562 ----- -1.204 -1.645 -0.154 ----- RESID 16 (T): -0.730 ----- -0.598 -1.574 -0.811 ----- RESID 17 (T): -0.583 ----- 0.619 0.077 0.859 ----- RESID 18 (T): -0.648 ----- -0.965 0.250 0.229 ----- RESID 19 (E): -0.057 ----- 0.767 -0.989 -1.134 ----- RESID 20 (A): -2.208 ----- 1.815 -0.331 2.312 ----- RESID 21 (V): -1.686 ----- 0.190 -1.859 0.114 ----- RESID 22 (D): 1.487 ----- -0.856 -0.717 0.477 ----- RESID 23 (A): 1.015 ----- 1.001 -0.346 -0.150 ----- RESID 24 (A): -0.172 ----- 2.215 -0.196 0.281 ----- RESID 25 (T): 2.564 ----- 0.007 1.852 -1.010 ----- RESID 26 (A): -0.355 ----- -1.104 0.297 0.138 ----- RESID 27 (E): -0.748 ----- -0.500 -0.061 0.203 ----- RESID 28 (K): -1.810 ----- 0.202 1.439 0.670 ----- RESID 29 (V): -0.773 ----- 1.373 0.331 0.916 ----- RESID 30 (F): -0.357 ----- 1.352 -4.601 -0.362 ----- RESID 31 (K): 2.005 ----- 1.030 0.304 0.047 ----- RESID 32 (Q): 1.153 ----- -0.310 -0.248 0.439 ----- RESID 33 (Y): -0.264 ----- 1.908 0.275 -1.387 ----- RESID 34 (A): 3.079 ----- 0.194 1.344 -0.684 ----- RESID 35 (N): 0.874 ----- 1.611 0.885 0.639 ----- RESID 36 (D): 0.158 ----- -0.635 -0.258 -1.920 ----- RESID 37 (N): -0.400 ----- -1.183 1.105 1.552 ----- RESID 38 (G): 0.889 ----- -0.103 1.239 ----- ----- RESID 39 (V): 0.677 ----- 0.585 0.296 0.199 ----- RESID 40 (D): 4.644 ----- -0.120 -0.211 -1.749 ----- RESID 41 (G): -1.933 ----- -0.366 0.400 ----- ----- RESID 42 (E): -2.032 ----- 2.425 -0.579 -0.706 ----- RESID 43 (W): 1.758 ----- 0.348 1.242 1.651 ----- RESID 44 (T): -6.976 ----- 1.821 0.211 2.745 ----- RESID 45 (Y): -5.713 ----- -1.472 1.061 0.706 ----- RESID 46 (D): 0.117 ----- 1.830 -0.823 -0.536 ----- RESID 47 (D): -4.171 ----- 0.678 -0.214 1.833 ----- RESID 48 (A): -1.405 ----- 1.323 0.095 -0.176 ----- RESID 49 (T): -2.176 ----- 1.257 -1.151 -0.315 ----- RESID 50 (K): 1.274 ----- 0.690 -1.480 -1.081 ----- RESID 51 (T): -2.658 ----- 0.926 0.384 0.617 ----- RESID 52 (F): 3.379 ----- 0.652 0.005 0.271 ----- RESID 53 (T): -2.069 ----- -0.370 -0.031 -0.316 ----- RESID 54 (V): -4.883 ----- -0.692 -0.360 -1.560 ----- RESID 55 (T): -0.757 ----- 0.625 0.242 1.119 ----- DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 54 Average Difference: 0.350 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 54 Average Difference: -0.314 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 54 Average Difference: 0.049 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 50 Average Difference: -0.008 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.381 1.859 RESID 2 (Q): C 175.080 175.080 174.086 0.994 RESID 2 (Q): CA 55.880 55.880 54.595 1.285 RESID 2 (Q): CB 30.450 30.450 31.331 -0.881 RESID 3 (Y): N 123.340 123.340 124.793 -1.453 RESID 3 (Y): C 174.980 174.980 174.799 0.181 RESID 3 (Y): CA 57.010 57.010 56.448 0.562 RESID 3 (Y): CB 43.670 43.670 43.015 0.655 RESID 4 (K): N 122.670 122.670 120.542 2.128 RESID 4 (K): C 173.310 173.310 174.043 -0.733 RESID 4 (K): CA 54.880 54.880 54.788 0.092 RESID 4 (K): CB 36.250 36.250 37.367 -1.117 RESID 5 (L): N 126.980 126.980 125.371 1.609 RESID 5 (L): C 174.800 174.800 174.577 0.223 RESID 5 (L): CA 52.970 52.970 52.723 0.247 RESID 5 (L): CB 42.540 42.540 45.336 -2.796 RESID 6 (I): N 126.260 126.260 125.111 1.149 RESID 6 (I): C 175.310 175.310 174.400 0.910 RESID 6 (I): CA 59.970 59.970 58.510 1.460 RESID 6 (I): CB 37.850 37.850 38.386 -0.536 RESID 7 (L): N 127.080 127.080 127.981 -0.901 RESID 7 (L): C 175.120 175.120 175.757 -0.637 RESID 7 (L): CA 54.660 54.660 54.118 0.542 RESID 7 (L): CB 42.900 42.900 43.552 -0.652 RESID 8 (N): N 125.110 125.110 122.927 2.183 RESID 8 (N): C 176.430 176.430 174.737 1.693 RESID 8 (N): CA 50.720 50.720 51.700 -0.980 RESID 8 (N): CB 38.370 38.370 39.315 -0.945 RESID 9 (G): N 109.620 109.620 108.345 1.275 RESID 9 (G): C 173.220 173.220 173.775 -0.555 RESID 9 (G): CA 44.580 44.580 43.772 0.808 RESID 10 (K): N 121.070 121.070 119.653 1.417 RESID 10 (K): C 179.170 179.170 177.388 1.782 RESID 10 (K): CA 59.270 59.270 58.451 0.819 RESID 10 (K): CB 32.850 32.850 32.219 0.631 RESID 11 (T): N 106.400 106.400 109.537 -3.137 RESID 11 (T): C 173.420 173.420 174.424 -1.004 RESID 11 (T): CA 61.910 61.910 62.058 -0.148 RESID 11 (T): CB 69.490 69.490 70.690 -1.200 RESID 12 (L): N 127.760 127.760 123.376 4.384 RESID 12 (L): C 173.850 173.850 174.087 -0.237 RESID 12 (L): CA 54.430 54.430 54.612 -0.182 RESID 12 (L): CB 43.070 43.070 44.236 -1.166 RESID 13 (K): N 123.250 123.250 122.376 0.874 RESID 13 (K): C 175.830 175.830 175.409 0.421 RESID 13 (K): CA 53.340 53.340 54.852 -1.512 RESID 13 (K): CB 38.830 38.830 35.548 3.282 RESID 14 (G): N 105.610 105.610 110.466 -4.856 RESID 14 (G): C 171.370 171.370 172.176 -0.806 RESID 14 (G): CA 44.890 44.890 45.130 -0.241 RESID 15 (E): N 121.070 121.070 120.795 0.275 RESID 15 (E): C 174.110 174.110 175.258 -1.148 RESID 15 (E): CA 53.890 53.890 55.239 -1.349 RESID 15 (E): CB 34.160 34.160 34.170 -0.010 RESID 16 (T): N 115.180 115.180 116.357 -1.177 RESID 16 (T): C 172.040 172.040 172.273 -0.233 RESID 16 (T): CA 60.120 60.120 61.627 -1.507 RESID 16 (T): CB 70.510 70.510 70.785 -0.275 RESID 17 (T): N 116.050 116.050 119.207 -3.157 RESID 17 (T): C 174.250 174.250 173.492 0.758 RESID 17 (T): CA 60.320 60.320 60.957 -0.637 RESID 17 (T): CB 72.640 72.640 70.470 2.170 RESID 18 (T): N 116.260 116.260 121.198 -4.938 RESID 18 (T): C 171.270 171.270 172.081 -0.811 RESID 18 (T): CA 61.310 61.310 61.990 -0.680 RESID 18 (T): CB 70.840 70.840 70.470 0.370 RESID 19 (E): N 125.350 125.350 125.763 -0.413 RESID 19 (E): C 175.900 175.900 175.317 0.583 RESID 19 (E): CA 54.330 54.330 55.053 -0.723 RESID 19 (E): CB 30.560 30.560 31.677 -1.117 RESID 20 (A): N 125.880 125.880 128.851 -2.971 RESID 20 (A): C 177.790 177.790 175.997 1.793 RESID 20 (A): CA 50.690 50.690 50.937 -0.247 RESID 20 (A): CB 23.670 23.670 21.480 2.190 RESID 21 (V): N 116.280 116.280 117.711 -1.431 RESID 21 (V): C 175.100 175.100 175.699 -0.599 RESID 21 (V): CA 63.470 63.470 64.433 -0.963 RESID 21 (V): CB 31.960 31.960 32.510 -0.550 RESID 22 (D): N 115.520 115.520 115.880 -0.360 RESID 22 (D): C 175.080 175.080 175.959 -0.879 RESID 22 (D): CA 52.530 52.530 52.647 -0.117 RESID 22 (D): CB 42.300 42.300 42.149 0.151 RESID 23 (A): N 122.820 122.820 121.722 1.098 RESID 23 (A): C 179.730 179.730 178.710 1.020 RESID 23 (A): CA 54.550 54.550 54.917 -0.367 RESID 23 (A): CB 18.200 18.200 18.345 -0.145 RESID 24 (A): N 120.750 120.750 121.162 -0.412 RESID 24 (A): C 181.530 181.530 179.284 2.246 RESID 24 (A): CA 54.540 54.540 54.685 -0.145 RESID 24 (A): CB 18.200 18.200 18.069 0.131 RESID 25 (T): N 117.370 117.370 111.061 6.309 RESID 25 (T): C 175.920 175.920 176.181 -0.261 RESID 25 (T): CA 67.230 67.230 64.436 2.794 RESID 25 (T): CB 67.820 67.820 69.169 -1.349 RESID 26 (A): N 123.990 123.990 124.597 -0.607 RESID 26 (A): C 177.280 177.280 178.646 -1.366 RESID 26 (A): CA 55.020 55.020 54.658 0.362 RESID 26 (A): CB 17.550 17.550 17.498 0.051 RESID 27 (E): N 116.350 116.350 117.062 -0.712 RESID 27 (E): C 177.820 177.820 178.345 -0.525 RESID 27 (E): CA 59.090 59.090 59.103 -0.013 RESID 27 (E): CB 29.060 29.060 28.830 0.230 RESID 28 (K): N 117.380 117.380 119.312 -1.932 RESID 28 (K): C 179.240 179.240 179.063 0.177 RESID 28 (K): CA 60.190 60.190 58.772 1.418 RESID 28 (K): CB 32.790 32.790 32.146 0.644 RESID 29 (V): N 119.340 119.340 120.207 -0.867 RESID 29 (V): C 178.980 178.980 177.988 0.992 RESID 29 (V): CA 66.310 66.310 66.377 -0.067 RESID 29 (V): CB 31.920 31.920 31.033 0.887 RESID 30 (F): N 118.680 118.680 119.079 -0.399 RESID 30 (F): C 179.090 179.090 177.824 1.266 RESID 30 (F): CA 57.540 57.540 61.812 -4.271 RESID 30 (F): CB 37.490 37.490 37.811 -0.321 RESID 31 (K): N 120.760 120.760 119.331 1.429 RESID 31 (K): C 179.570 179.570 178.750 0.820 RESID 31 (K): CA 60.110 60.110 59.696 0.414 RESID 31 (K): CB 31.610 31.610 31.623 -0.013 RESID 32 (Q): N 121.290 121.290 119.898 1.392 RESID 32 (Q): C 177.580 177.580 177.929 -0.349 RESID 32 (Q): CA 58.920 58.920 58.757 0.163 RESID 32 (Q): CB 28.970 28.970 28.065 0.905 RESID 33 (Y): N 120.990 120.990 121.136 -0.146 RESID 33 (Y): C 178.820 178.820 177.329 1.491 RESID 33 (Y): CA 61.590 61.590 61.553 0.037 RESID 33 (Y): CB 36.980 36.980 38.274 -1.294 RESID 34 (A): N 122.680 122.680 120.737 1.943 RESID 34 (A): C 179.620 179.620 179.717 -0.097 RESID 34 (A): CA 56.070 56.070 55.218 0.852 RESID 34 (A): CB 18.100 18.100 18.389 -0.289 RESID 35 (N): N 118.200 118.200 118.138 0.062 RESID 35 (N): C 179.560 179.560 178.136 1.424 RESID 35 (N): CA 57.040 57.040 55.677 1.363 RESID 35 (N): CB 39.250 39.250 38.642 0.607 RESID 36 (D): N 121.080 121.080 120.400 0.680 RESID 36 (D): C 176.180 176.180 177.122 -0.942 RESID 36 (D): CA 55.910 55.910 56.485 -0.575 RESID 36 (D): CB 38.310 38.310 40.289 -1.980 RESID 37 (N): N 115.040 115.040 114.687 0.353 RESID 37 (N): C 174.280 174.280 175.377 -1.097 RESID 37 (N): CA 53.510 53.510 52.364 1.145 RESID 37 (N): CB 40.350 40.350 38.281 2.069 RESID 38 (G): N 108.350 108.350 108.375 -0.025 RESID 38 (G): C 174.030 174.030 174.517 -0.487 RESID 38 (G): CA 46.800 46.800 46.080 0.720 RESID 39 (V): N 121.790 121.790 120.049 1.741 RESID 39 (V): C 175.200 175.200 174.722 0.478 RESID 39 (V): CA 61.720 61.720 62.945 -1.225 RESID 39 (V): CB 31.940 31.940 32.547 -0.607 RESID 40 (D): N 131.050 131.050 127.714 3.336 RESID 40 (D): C 174.890 174.890 174.841 0.049 RESID 40 (D): CA 52.770 52.770 53.045 -0.275 RESID 40 (D): CB 41.710 41.710 43.191 -1.482 RESID 41 (G): N 108.100 108.100 109.937 -1.837 RESID 41 (G): C 172.810 172.810 173.296 -0.486 RESID 41 (G): CA 45.100 45.100 45.060 0.040 RESID 42 (E): N 119.020 119.020 120.266 -1.246 RESID 42 (E): C 177.940 177.940 175.746 2.194 RESID 42 (E): CA 55.100 55.100 54.993 0.107 RESID 42 (E): CB 31.480 31.480 31.761 -0.281 RESID 43 (W): N 124.950 124.950 123.229 1.721 RESID 43 (W): C 177.420 177.420 177.122 0.298 RESID 43 (W): CA 57.460 57.460 56.205 1.255 RESID 43 (W): CB 33.810 33.810 32.272 1.538 RESID 44 (T): N 109.210 109.210 116.654 -7.444 RESID 44 (T): C 174.030 174.030 172.132 1.898 RESID 44 (T): CA 60.940 60.940 60.649 0.291 RESID 44 (T): CB 73.090 73.090 70.572 2.518 RESID 45 (Y): N 118.610 118.610 124.612 -6.002 RESID 45 (Y): C 171.910 171.910 173.480 -1.570 RESID 45 (Y): CA 57.840 57.840 56.602 1.238 RESID 45 (Y): CB 42.620 42.620 41.925 0.695 RESID 46 (D): N 126.340 126.340 126.112 0.228 RESID 46 (D): C 176.300 176.300 175.167 1.133 RESID 46 (D): CA 50.890 50.890 51.272 -0.382 RESID 46 (D): CB 42.600 42.600 43.035 -0.435 RESID 47 (D): N 123.390 123.390 125.648 -2.258 RESID 47 (D): C 177.510 177.510 176.866 0.644 RESID 47 (D): CA 54.640 54.640 55.080 -0.440 RESID 47 (D): CB 43.000 43.000 40.429 2.571 RESID 48 (A): N 118.980 118.980 121.269 -2.289 RESID 48 (A): C 179.700 179.700 178.400 1.300 RESID 48 (A): CA 53.990 53.990 54.229 -0.239 RESID 48 (A): CB 19.000 19.000 19.003 -0.003 RESID 49 (T): N 104.230 104.230 107.963 -3.733 RESID 49 (T): C 175.840 175.840 174.521 1.319 RESID 49 (T): CA 60.270 60.270 61.268 -0.998 RESID 49 (T): CB 69.900 69.900 70.358 -0.458 RESID 50 (K): N 119.710 119.710 117.377 2.333 RESID 50 (K): C 175.470 175.470 174.885 0.585 RESID 50 (K): CA 55.590 55.590 57.300 -1.710 RESID 50 (K): CB 28.030 28.030 28.933 -0.903 RESID 51 (T): N 112.000 112.000 114.635 -2.635 RESID 51 (T): C 174.440 174.440 173.496 0.944 RESID 51 (T): CA 62.470 62.470 62.130 0.340 RESID 51 (T): CB 71.710 71.710 71.180 0.530 RESID 52 (F): N 130.280 130.280 126.345 3.935 RESID 52 (F): C 175.810 175.810 175.244 0.566 RESID 52 (F): CA 56.580 56.580 56.568 0.012 RESID 52 (F): CB 43.060 43.060 42.968 0.092 RESID 53 (T): N 112.210 112.210 113.276 -1.066 RESID 53 (T): C 172.250 172.250 172.457 -0.207 RESID 53 (T): CA 60.390 60.390 60.177 0.213 RESID 53 (T): CB 71.890 71.890 72.241 -0.351 RESID 54 (V): N 118.430 118.430 123.143 -4.713 RESID 54 (V): C 172.620 172.620 173.162 -0.542 RESID 54 (V): CA 58.480 58.480 59.262 -0.782 RESID 54 (V): CB 32.720 32.720 34.907 -2.187 RESID 55 (T): N 124.100 124.100 124.954 -0.854 RESID 55 (T): C 174.170 174.170 173.410 0.760 RESID 55 (T): CA 61.320 61.320 61.110 0.210 RESID 55 (T): CB 72.090 72.090 70.804 1.286 N HA C CA CB H RESID 3 (Y): -1.453 ----- 0.181 0.562 0.655 ----- RESID 4 (K): 2.128 ----- -0.733 0.092 -1.117 ----- RESID 5 (L): 1.609 ----- 0.223 0.247 -2.796 ----- RESID 6 (I): 1.149 ----- 0.910 1.460 -0.536 ----- RESID 7 (L): -0.901 ----- -0.637 0.542 -0.652 ----- RESID 8 (N): 2.183 ----- 1.693 -0.980 -0.945 ----- RESID 9 (G): 1.275 ----- -0.555 0.808 ----- ----- RESID 10 (K): 1.417 ----- 1.782 0.819 0.631 ----- RESID 11 (T): -3.137 ----- -1.004 -0.148 -1.200 ----- RESID 12 (L): 4.384 ----- -0.237 -0.182 -1.166 ----- RESID 13 (K): 0.874 ----- 0.421 -1.512 3.282 ----- RESID 14 (G): -4.856 ----- -0.806 -0.241 ----- ----- RESID 15 (E): 0.275 ----- -1.148 -1.349 -0.010 ----- RESID 16 (T): -1.177 ----- -0.233 -1.507 -0.275 ----- RESID 17 (T): -3.157 ----- 0.758 -0.637 2.170 ----- RESID 18 (T): -4.938 ----- -0.811 -0.680 0.370 ----- RESID 19 (E): -0.413 ----- 0.583 -0.723 -1.117 ----- RESID 20 (A): -2.971 ----- 1.793 -0.247 2.190 ----- RESID 21 (V): -1.431 ----- -0.599 -0.963 -0.550 ----- RESID 22 (D): -0.360 ----- -0.879 -0.117 0.151 ----- RESID 23 (A): 1.098 ----- 1.020 -0.367 -0.145 ----- RESID 24 (A): -0.412 ----- 2.246 -0.145 0.131 ----- RESID 25 (T): 6.309 ----- -0.261 2.794 -1.349 ----- RESID 26 (A): -0.607 ----- -1.366 0.362 0.051 ----- RESID 27 (E): -0.712 ----- -0.525 -0.013 0.230 ----- RESID 28 (K): -1.932 ----- 0.177 1.418 0.644 ----- RESID 29 (V): -0.867 ----- 0.992 -0.067 0.887 ----- RESID 30 (F): -0.399 ----- 1.266 -4.271 -0.321 ----- RESID 31 (K): 1.429 ----- 0.820 0.414 -0.013 ----- RESID 32 (Q): 1.392 ----- -0.349 0.163 0.905 ----- RESID 33 (Y): -0.146 ----- 1.491 0.037 -1.294 ----- RESID 34 (A): 1.943 ----- -0.097 0.852 -0.289 ----- RESID 35 (N): 0.062 ----- 1.424 1.363 0.607 ----- RESID 36 (D): 0.680 ----- -0.942 -0.575 -1.980 ----- RESID 37 (N): 0.353 ----- -1.097 1.145 2.069 ----- RESID 38 (G): -0.025 ----- -0.487 0.720 ----- ----- RESID 39 (V): 1.741 ----- 0.478 -1.225 -0.607 ----- RESID 40 (D): 3.336 ----- 0.049 -0.275 -1.482 ----- RESID 41 (G): -1.837 ----- -0.486 0.040 ----- ----- RESID 42 (E): -1.246 ----- 2.194 0.107 -0.281 ----- RESID 43 (W): 1.721 ----- 0.298 1.255 1.538 ----- RESID 44 (T): -7.444 ----- 1.898 0.291 2.518 ----- RESID 45 (Y): -6.002 ----- -1.570 1.238 0.695 ----- RESID 46 (D): 0.228 ----- 1.133 -0.382 -0.435 ----- RESID 47 (D): -2.258 ----- 0.644 -0.440 2.571 ----- RESID 48 (A): -2.289 ----- 1.300 -0.239 -0.003 ----- RESID 49 (T): -3.733 ----- 1.319 -0.998 -0.458 ----- RESID 50 (K): 2.333 ----- 0.585 -1.710 -0.903 ----- RESID 51 (T): -2.635 ----- 0.944 0.340 0.530 ----- RESID 52 (F): 3.935 ----- 0.566 0.012 0.092 ----- RESID 53 (T): -1.066 ----- -0.207 0.213 -0.351 ----- RESID 54 (V): -4.713 ----- -0.542 -0.782 -2.187 ----- RESID 55 (T): -0.854 ----- 0.760 0.210 1.286 ----- DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 54 Average Difference: 0.375 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 54 Average Difference: -0.285 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 54 Average Difference: 0.037 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 50 Average Difference: -0.017 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 122.375 2.865 RESID 2 (Q): C 175.080 175.080 173.696 1.384 RESID 2 (Q): CA 55.880 55.880 53.990 1.890 RESID 2 (Q): CB 30.450 30.450 32.208 -1.758 RESID 3 (Y): N 123.340 123.340 120.607 2.733 RESID 3 (Y): C 174.980 174.980 174.755 0.225 RESID 3 (Y): CA 57.010 57.010 55.963 1.047 RESID 3 (Y): CB 43.670 43.670 42.505 1.165 RESID 4 (K): N 122.670 122.670 120.603 2.067 RESID 4 (K): C 173.310 173.310 174.232 -0.922 RESID 4 (K): CA 54.880 54.880 54.499 0.381 RESID 4 (K): CB 36.250 36.250 37.086 -0.836 RESID 5 (L): N 126.980 126.980 126.464 0.516 RESID 5 (L): C 174.800 174.800 174.640 0.160 RESID 5 (L): CA 52.970 52.970 52.794 0.177 RESID 5 (L): CB 42.540 42.540 45.089 -2.549 RESID 6 (I): N 126.260 126.260 125.200 1.060 RESID 6 (I): C 175.310 175.310 174.686 0.624 RESID 6 (I): CA 59.970 59.970 58.254 1.716 RESID 6 (I): CB 37.850 37.850 38.573 -0.723 RESID 7 (L): N 127.080 127.080 127.855 -0.775 RESID 7 (L): C 175.120 175.120 175.785 -0.665 RESID 7 (L): CA 54.660 54.660 54.176 0.484 RESID 7 (L): CB 42.900 42.900 43.374 -0.474 RESID 8 (N): N 125.110 125.110 122.964 2.146 RESID 8 (N): C 176.430 176.430 174.864 1.566 RESID 8 (N): CA 50.720 50.720 51.720 -1.000 RESID 8 (N): CB 38.370 38.370 39.408 -1.038 RESID 9 (G): N 109.620 109.620 108.385 1.235 RESID 9 (G): C 173.220 173.220 174.568 -1.348 RESID 9 (G): CA 44.580 44.580 43.853 0.727 RESID 10 (K): N 121.070 121.070 122.785 -1.715 RESID 10 (K): C 179.170 179.170 177.442 1.728 RESID 10 (K): CA 59.270 59.270 58.906 0.364 RESID 10 (K): CB 32.850 32.850 32.326 0.524 RESID 11 (T): N 106.400 106.400 110.081 -3.681 RESID 11 (T): C 173.420 173.420 174.452 -1.032 RESID 11 (T): CA 61.910 61.910 62.545 -0.635 RESID 11 (T): CB 69.490 69.490 71.030 -1.540 RESID 12 (L): N 127.760 127.760 122.934 4.826 RESID 12 (L): C 173.850 173.850 174.130 -0.280 RESID 12 (L): CA 54.430 54.430 54.738 -0.308 RESID 12 (L): CB 43.070 43.070 43.877 -0.807 RESID 13 (K): N 123.250 123.250 123.949 -0.699 RESID 13 (K): C 175.830 175.830 175.785 0.045 RESID 13 (K): CA 53.340 53.340 55.312 -1.972 RESID 13 (K): CB 38.830 38.830 35.770 3.061 RESID 14 (G): N 105.610 105.610 109.443 -3.833 RESID 14 (G): C 171.370 171.370 171.877 -0.507 RESID 14 (G): CA 44.890 44.890 45.449 -0.559 RESID 15 (E): N 121.070 121.070 119.061 2.009 RESID 15 (E): C 174.110 174.110 175.553 -1.443 RESID 15 (E): CA 53.890 53.890 54.596 -0.707 RESID 15 (E): CB 34.160 34.160 33.710 0.450 RESID 16 (T): N 115.180 115.180 116.294 -1.114 RESID 16 (T): C 172.040 172.040 172.572 -0.532 RESID 16 (T): CA 60.120 60.120 61.434 -1.314 RESID 16 (T): CB 70.510 70.510 70.529 -0.019 RESID 17 (T): N 116.050 116.050 117.218 -1.168 RESID 17 (T): C 174.250 174.250 173.994 0.256 RESID 17 (T): CA 60.320 60.320 60.438 -0.118 RESID 17 (T): CB 72.640 72.640 71.682 0.958 RESID 18 (T): N 116.260 116.260 117.430 -1.170 RESID 18 (T): C 171.270 171.270 172.233 -0.963 RESID 18 (T): CA 61.310 61.310 61.935 -0.625 RESID 18 (T): CB 70.840 70.840 70.633 0.207 RESID 19 (E): N 125.350 125.350 125.826 -0.476 RESID 19 (E): C 175.900 175.900 175.286 0.614 RESID 19 (E): CA 54.330 54.330 55.082 -0.752 RESID 19 (E): CB 30.560 30.560 31.586 -1.026 RESID 20 (A): N 125.880 125.880 128.687 -2.807 RESID 20 (A): C 177.790 177.790 176.707 1.083 RESID 20 (A): CA 50.690 50.690 50.956 -0.266 RESID 20 (A): CB 23.670 23.670 22.024 1.645 RESID 21 (V): N 116.280 116.280 119.904 -3.624 RESID 21 (V): C 175.100 175.100 176.066 -0.966 RESID 21 (V): CA 63.470 63.470 64.627 -1.157 RESID 21 (V): CB 31.960 31.960 32.319 -0.359 RESID 22 (D): N 115.520 115.520 115.765 -0.245 RESID 22 (D): C 175.080 175.080 175.997 -0.917 RESID 22 (D): CA 52.530 52.530 52.806 -0.276 RESID 22 (D): CB 42.300 42.300 41.793 0.507 RESID 23 (A): N 122.820 122.820 122.208 0.612 RESID 23 (A): C 179.730 179.730 178.870 0.860 RESID 23 (A): CA 54.550 54.550 54.938 -0.388 RESID 23 (A): CB 18.200 18.200 18.619 -0.419 RESID 24 (A): N 120.750 120.750 121.199 -0.449 RESID 24 (A): C 181.530 181.530 179.243 2.287 RESID 24 (A): CA 54.540 54.540 54.726 -0.186 RESID 24 (A): CB 18.200 18.200 18.067 0.133 RESID 25 (T): N 117.370 117.370 110.934 6.436 RESID 25 (T): C 175.920 175.920 176.243 -0.323 RESID 25 (T): CA 67.230 67.230 64.387 2.843 RESID 25 (T): CB 67.820 67.820 69.244 -1.424 RESID 26 (A): N 123.990 123.990 124.606 -0.616 RESID 26 (A): C 177.280 177.280 178.600 -1.320 RESID 26 (A): CA 55.020 55.020 54.639 0.381 RESID 26 (A): CB 17.550 17.550 17.525 0.025 RESID 27 (E): N 116.350 116.350 117.170 -0.820 RESID 27 (E): C 177.820 177.820 178.450 -0.630 RESID 27 (E): CA 59.090 59.090 59.368 -0.278 RESID 27 (E): CB 29.060 29.060 28.850 0.210 RESID 28 (K): N 117.380 117.380 119.218 -1.838 RESID 28 (K): C 179.240 179.240 179.101 0.139 RESID 28 (K): CA 60.190 60.190 58.660 1.530 RESID 28 (K): CB 32.790 32.790 32.172 0.618 RESID 29 (V): N 119.340 119.340 120.434 -1.094 RESID 29 (V): C 178.980 178.980 177.839 1.141 RESID 29 (V): CA 66.310 66.310 66.373 -0.063 RESID 29 (V): CB 31.920 31.920 31.435 0.485 RESID 30 (F): N 118.680 118.680 118.923 -0.243 RESID 30 (F): C 179.090 179.090 177.757 1.333 RESID 30 (F): CA 57.540 57.540 61.701 -4.161 RESID 30 (F): CB 37.490 37.490 37.959 -0.469 RESID 31 (K): N 120.760 120.760 119.012 1.748 RESID 31 (K): C 179.570 179.570 178.568 1.002 RESID 31 (K): CA 60.110 60.110 59.946 0.164 RESID 31 (K): CB 31.610 31.610 31.591 0.019 RESID 32 (Q): N 121.290 121.290 120.119 1.171 RESID 32 (Q): C 177.580 177.580 177.864 -0.284 RESID 32 (Q): CA 58.920 58.920 59.276 -0.356 RESID 32 (Q): CB 28.970 28.970 28.608 0.362 RESID 33 (Y): N 120.990 120.990 121.066 -0.076 RESID 33 (Y): C 178.820 178.820 177.237 1.583 RESID 33 (Y): CA 61.590 61.590 61.399 0.191 RESID 33 (Y): CB 36.980 36.980 38.253 -1.273 RESID 34 (A): N 122.680 122.680 120.746 1.934 RESID 34 (A): C 179.620 179.620 179.738 -0.118 RESID 34 (A): CA 56.070 56.070 55.147 0.923 RESID 34 (A): CB 18.100 18.100 18.342 -0.242 RESID 35 (N): N 118.200 118.200 117.531 0.669 RESID 35 (N): C 179.560 179.560 177.875 1.685 RESID 35 (N): CA 57.040 57.040 56.327 0.713 RESID 35 (N): CB 39.250 39.250 38.634 0.616 RESID 36 (D): N 121.080 121.080 121.440 -0.360 RESID 36 (D): C 176.180 176.180 177.405 -1.225 RESID 36 (D): CA 55.910 55.910 56.460 -0.550 RESID 36 (D): CB 38.310 38.310 40.315 -2.005 RESID 37 (N): N 115.040 115.040 114.740 0.300 RESID 37 (N): C 174.280 174.280 175.311 -1.031 RESID 37 (N): CA 53.510 53.510 52.273 1.237 RESID 37 (N): CB 40.350 40.350 38.301 2.049 RESID 38 (G): N 108.350 108.350 108.097 0.253 RESID 38 (G): C 174.030 174.030 174.422 -0.392 RESID 38 (G): CA 46.800 46.800 46.037 0.763 RESID 39 (V): N 121.790 121.790 119.913 1.877 RESID 39 (V): C 175.200 175.200 174.645 0.555 RESID 39 (V): CA 61.720 61.720 62.048 -0.328 RESID 39 (V): CB 31.940 31.940 32.721 -0.781 RESID 40 (D): N 131.050 131.050 127.632 3.418 RESID 40 (D): C 174.890 174.890 174.702 0.188 RESID 40 (D): CA 52.770 52.770 53.090 -0.320 RESID 40 (D): CB 41.710 41.710 43.087 -1.377 RESID 41 (G): N 108.100 108.100 110.157 -2.057 RESID 41 (G): C 172.810 172.810 173.134 -0.324 RESID 41 (G): CA 45.100 45.100 45.089 0.011 RESID 42 (E): N 119.020 119.020 120.496 -1.476 RESID 42 (E): C 177.940 177.940 175.770 2.170 RESID 42 (E): CA 55.100 55.100 55.423 -0.323 RESID 42 (E): CB 31.480 31.480 32.080 -0.600 RESID 43 (W): N 124.950 124.950 123.241 1.709 RESID 43 (W): C 177.420 177.420 177.089 0.331 RESID 43 (W): CA 57.460 57.460 56.295 1.165 RESID 43 (W): CB 33.810 33.810 32.066 1.744 RESID 44 (T): N 109.210 109.210 116.400 -7.190 RESID 44 (T): C 174.030 174.030 172.143 1.887 RESID 44 (T): CA 60.940 60.940 60.778 0.162 RESID 44 (T): CB 73.090 73.090 70.345 2.745 RESID 45 (Y): N 118.610 118.610 124.440 -5.830 RESID 45 (Y): C 171.910 171.910 173.346 -1.436 RESID 45 (Y): CA 57.840 57.840 56.763 1.077 RESID 45 (Y): CB 42.620 42.620 41.846 0.774 RESID 46 (D): N 126.340 126.340 126.073 0.267 RESID 46 (D): C 176.300 176.300 175.164 1.136 RESID 46 (D): CA 50.890 50.890 51.294 -0.404 RESID 46 (D): CB 42.600 42.600 43.087 -0.487 RESID 47 (D): N 123.390 123.390 125.387 -1.997 RESID 47 (D): C 177.510 177.510 176.488 1.022 RESID 47 (D): CA 54.640 54.640 54.946 -0.306 RESID 47 (D): CB 43.000 43.000 40.298 2.702 RESID 48 (A): N 118.980 118.980 121.025 -2.045 RESID 48 (A): C 179.700 179.700 178.847 0.853 RESID 48 (A): CA 53.990 53.990 53.958 0.032 RESID 48 (A): CB 19.000 19.000 19.293 -0.293 RESID 49 (T): N 104.230 104.230 107.067 -2.837 RESID 49 (T): C 175.840 175.840 174.546 1.294 RESID 49 (T): CA 60.270 60.270 61.933 -1.663 RESID 49 (T): CB 69.900 69.900 70.519 -0.619 RESID 50 (K): N 119.710 119.710 118.977 0.733 RESID 50 (K): C 175.470 175.470 174.782 0.688 RESID 50 (K): CA 55.590 55.590 57.209 -1.619 RESID 50 (K): CB 28.030 28.030 28.961 -0.931 RESID 51 (T): N 112.000 112.000 114.675 -2.675 RESID 51 (T): C 174.440 174.440 173.477 0.963 RESID 51 (T): CA 62.470 62.470 62.111 0.359 RESID 51 (T): CB 71.710 71.710 71.224 0.486 RESID 52 (F): N 130.280 130.280 126.374 3.906 RESID 52 (F): C 175.810 175.810 175.294 0.516 RESID 52 (F): CA 56.580 56.580 56.646 -0.066 RESID 52 (F): CB 43.060 43.060 42.794 0.266 RESID 53 (T): N 112.210 112.210 113.755 -1.545 RESID 53 (T): C 172.250 172.250 172.514 -0.264 RESID 53 (T): CA 60.390 60.390 60.579 -0.189 RESID 53 (T): CB 71.890 71.890 72.068 -0.178 RESID 54 (V): N 118.430 118.430 123.406 -4.976 RESID 54 (V): C 172.620 172.620 173.294 -0.674 RESID 54 (V): CA 58.480 58.480 59.170 -0.690 RESID 54 (V): CB 32.720 32.720 34.796 -2.076 RESID 55 (T): N 124.100 124.100 124.869 -0.769 RESID 55 (T): C 174.170 174.170 173.416 0.754 RESID 55 (T): CA 61.320 61.320 61.092 0.228 RESID 55 (T): CB 72.090 72.090 70.827 1.263 N HA C CA CB H RESID 3 (Y): 2.733 ----- 0.225 1.047 1.165 ----- RESID 4 (K): 2.067 ----- -0.922 0.381 -0.836 ----- RESID 5 (L): 0.516 ----- 0.160 0.177 -2.549 ----- RESID 6 (I): 1.060 ----- 0.624 1.716 -0.723 ----- RESID 7 (L): -0.775 ----- -0.665 0.484 -0.474 ----- RESID 8 (N): 2.146 ----- 1.566 -1.000 -1.038 ----- RESID 9 (G): 1.235 ----- -1.348 0.727 ----- ----- RESID 10 (K): -1.715 ----- 1.728 0.364 0.524 ----- RESID 11 (T): -3.681 ----- -1.032 -0.635 -1.540 ----- RESID 12 (L): 4.826 ----- -0.280 -0.308 -0.807 ----- RESID 13 (K): -0.699 ----- 0.045 -1.972 3.061 ----- RESID 14 (G): -3.833 ----- -0.507 -0.559 ----- ----- RESID 15 (E): 2.009 ----- -1.443 -0.707 0.450 ----- RESID 16 (T): -1.114 ----- -0.532 -1.314 -0.019 ----- RESID 17 (T): -1.168 ----- 0.256 -0.118 0.958 ----- RESID 18 (T): -1.170 ----- -0.963 -0.625 0.207 ----- RESID 19 (E): -0.476 ----- 0.614 -0.752 -1.026 ----- RESID 20 (A): -2.807 ----- 1.083 -0.266 1.645 ----- RESID 21 (V): -3.624 ----- -0.966 -1.157 -0.359 ----- RESID 22 (D): -0.245 ----- -0.917 -0.276 0.507 ----- RESID 23 (A): 0.612 ----- 0.860 -0.388 -0.419 ----- RESID 24 (A): -0.449 ----- 2.287 -0.186 0.133 ----- RESID 25 (T): 6.436 ----- -0.323 2.843 -1.424 ----- RESID 26 (A): -0.616 ----- -1.320 0.381 0.025 ----- RESID 27 (E): -0.820 ----- -0.630 -0.278 0.210 ----- RESID 28 (K): -1.838 ----- 0.139 1.530 0.618 ----- RESID 29 (V): -1.094 ----- 1.141 -0.063 0.485 ----- RESID 30 (F): -0.243 ----- 1.333 -4.161 -0.469 ----- RESID 31 (K): 1.748 ----- 1.002 0.164 0.019 ----- RESID 32 (Q): 1.171 ----- -0.284 -0.356 0.362 ----- RESID 33 (Y): -0.076 ----- 1.583 0.191 -1.273 ----- RESID 34 (A): 1.934 ----- -0.118 0.923 -0.242 ----- RESID 35 (N): 0.669 ----- 1.685 0.713 0.616 ----- RESID 36 (D): -0.360 ----- -1.225 -0.550 -2.005 ----- RESID 37 (N): 0.300 ----- -1.031 1.237 2.049 ----- RESID 38 (G): 0.253 ----- -0.392 0.763 ----- ----- RESID 39 (V): 1.877 ----- 0.555 -0.328 -0.781 ----- RESID 40 (D): 3.418 ----- 0.188 -0.320 -1.377 ----- RESID 41 (G): -2.057 ----- -0.324 0.011 ----- ----- RESID 42 (E): -1.476 ----- 2.170 -0.323 -0.600 ----- RESID 43 (W): 1.709 ----- 0.331 1.165 1.744 ----- RESID 44 (T): -7.190 ----- 1.887 0.162 2.745 ----- RESID 45 (Y): -5.830 ----- -1.436 1.077 0.774 ----- RESID 46 (D): 0.267 ----- 1.136 -0.404 -0.487 ----- RESID 47 (D): -1.997 ----- 1.022 -0.306 2.702 ----- RESID 48 (A): -2.045 ----- 0.853 0.032 -0.293 ----- RESID 49 (T): -2.837 ----- 1.294 -1.663 -0.619 ----- RESID 50 (K): 0.733 ----- 0.688 -1.619 -0.931 ----- RESID 51 (T): -2.675 ----- 0.963 0.359 0.486 ----- RESID 52 (F): 3.906 ----- 0.516 -0.066 0.266 ----- RESID 53 (T): -1.545 ----- -0.264 -0.189 -0.178 ----- RESID 54 (V): -4.976 ----- -0.674 -0.690 -2.076 ----- RESID 55 (T): -0.769 ----- 0.754 0.228 1.263 ----- DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 54 Average Difference: 0.291 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 54 Average Difference: -0.231 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 54 Average Difference: 0.056 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 50 Average Difference: 0.026 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.446 1.794 RESID 2 (Q): C 175.080 175.080 174.155 0.925 RESID 2 (Q): CA 55.880 55.880 54.589 1.292 RESID 2 (Q): CB 30.450 30.450 31.329 -0.879 RESID 3 (Y): N 123.340 123.340 124.702 -1.362 RESID 3 (Y): C 174.980 174.980 174.709 0.271 RESID 3 (Y): CA 57.010 57.010 56.369 0.641 RESID 3 (Y): CB 43.670 43.670 43.048 0.622 RESID 4 (K): N 122.670 122.670 120.853 1.817 RESID 4 (K): C 173.310 173.310 174.089 -0.779 RESID 4 (K): CA 54.880 54.880 54.719 0.161 RESID 4 (K): CB 36.250 36.250 37.247 -0.997 RESID 5 (L): N 126.980 126.980 126.276 0.704 RESID 5 (L): C 174.800 174.800 174.581 0.219 RESID 5 (L): CA 52.970 52.970 52.858 0.112 RESID 5 (L): CB 42.540 42.540 45.439 -2.899 RESID 6 (I): N 126.260 126.260 125.318 0.942 RESID 6 (I): C 175.310 175.310 174.425 0.885 RESID 6 (I): CA 59.970 59.970 58.171 1.799 RESID 6 (I): CB 37.850 37.850 37.925 -0.075 RESID 7 (L): N 127.080 127.080 126.352 0.728 RESID 7 (L): C 175.120 175.120 175.832 -0.712 RESID 7 (L): CA 54.660 54.660 52.517 2.143 RESID 7 (L): CB 42.900 42.900 41.757 1.143 RESID 8 (N): N 125.110 125.110 122.215 2.895 RESID 8 (N): C 176.430 176.430 175.062 1.368 RESID 8 (N): CA 50.720 50.720 51.641 -0.921 RESID 8 (N): CB 38.370 38.370 39.317 -0.947 RESID 9 (G): N 109.620 109.620 108.250 1.370 RESID 9 (G): C 173.220 173.220 173.829 -0.609 RESID 9 (G): CA 44.580 44.580 43.689 0.891 RESID 10 (K): N 121.070 121.070 121.045 0.025 RESID 10 (K): C 179.170 179.170 177.806 1.364 RESID 10 (K): CA 59.270 59.270 58.702 0.569 RESID 10 (K): CB 32.850 32.850 32.329 0.521 RESID 11 (T): N 106.400 106.400 110.045 -3.645 RESID 11 (T): C 173.420 173.420 174.684 -1.264 RESID 11 (T): CA 61.910 61.910 62.050 -0.140 RESID 11 (T): CB 69.490 69.490 70.889 -1.399 RESID 12 (L): N 127.760 127.760 122.827 4.933 RESID 12 (L): C 173.850 173.850 174.202 -0.352 RESID 12 (L): CA 54.430 54.430 54.734 -0.304 RESID 12 (L): CB 43.070 43.070 44.250 -1.180 RESID 13 (K): N 123.250 123.250 124.656 -1.406 RESID 13 (K): C 175.830 175.830 176.116 -0.286 RESID 13 (K): CA 53.340 53.340 54.675 -1.335 RESID 13 (K): CB 38.830 38.830 36.477 2.353 RESID 14 (G): N 105.610 105.610 111.787 -6.177 RESID 14 (G): C 171.370 171.370 172.357 -0.987 RESID 14 (G): CA 44.890 44.890 45.072 -0.182 RESID 15 (E): N 121.070 121.070 120.912 0.158 RESID 15 (E): C 174.110 174.110 175.284 -1.174 RESID 15 (E): CA 53.890 53.890 54.893 -1.003 RESID 15 (E): CB 34.160 34.160 33.921 0.239 RESID 16 (T): N 115.180 115.180 115.935 -0.755 RESID 16 (T): C 172.040 172.040 172.494 -0.454 RESID 16 (T): CA 60.120 60.120 62.157 -2.038 RESID 16 (T): CB 70.510 70.510 71.871 -1.361 RESID 17 (T): N 116.050 116.050 119.801 -3.751 RESID 17 (T): C 174.250 174.250 173.190 1.060 RESID 17 (T): CA 60.320 60.320 61.082 -0.762 RESID 17 (T): CB 72.640 72.640 70.535 2.105 RESID 18 (T): N 116.260 116.260 120.896 -4.636 RESID 18 (T): C 171.270 171.270 172.011 -0.741 RESID 18 (T): CA 61.310 61.310 61.255 0.055 RESID 18 (T): CB 70.840 70.840 70.195 0.645 RESID 19 (E): N 125.350 125.350 125.535 -0.185 RESID 19 (E): C 175.900 175.900 175.173 0.727 RESID 19 (E): CA 54.330 54.330 55.423 -1.093 RESID 19 (E): CB 30.560 30.560 31.650 -1.090 RESID 20 (A): N 125.880 125.880 127.928 -2.048 RESID 20 (A): C 177.790 177.790 175.957 1.833 RESID 20 (A): CA 50.690 50.690 51.043 -0.353 RESID 20 (A): CB 23.670 23.670 21.316 2.354 RESID 21 (V): N 116.280 116.280 118.531 -2.251 RESID 21 (V): C 175.100 175.100 175.380 -0.280 RESID 21 (V): CA 63.470 63.470 64.628 -1.158 RESID 21 (V): CB 31.960 31.960 32.028 -0.068 RESID 22 (D): N 115.520 115.520 113.624 1.896 RESID 22 (D): C 175.080 175.080 176.343 -1.263 RESID 22 (D): CA 52.530 52.530 53.083 -0.553 RESID 22 (D): CB 42.300 42.300 41.310 0.990 RESID 23 (A): N 122.820 122.820 121.840 0.980 RESID 23 (A): C 179.730 179.730 178.696 1.034 RESID 23 (A): CA 54.550 54.550 54.885 -0.335 RESID 23 (A): CB 18.200 18.200 18.416 -0.216 RESID 24 (A): N 120.750 120.750 121.115 -0.365 RESID 24 (A): C 181.530 181.530 179.420 2.110 RESID 24 (A): CA 54.540 54.540 54.676 -0.136 RESID 24 (A): CB 18.200 18.200 17.983 0.217 RESID 25 (T): N 117.370 117.370 114.800 2.570 RESID 25 (T): C 175.920 175.920 175.906 0.014 RESID 25 (T): CA 67.230 67.230 65.715 1.516 RESID 25 (T): CB 67.820 67.820 69.001 -1.181 RESID 26 (A): N 123.990 123.990 124.308 -0.318 RESID 26 (A): C 177.280 177.280 178.498 -1.218 RESID 26 (A): CA 55.020 55.020 54.709 0.311 RESID 26 (A): CB 17.550 17.550 17.408 0.142 RESID 27 (E): N 116.350 116.350 117.051 -0.701 RESID 27 (E): C 177.820 177.820 178.353 -0.533 RESID 27 (E): CA 59.090 59.090 59.125 -0.035 RESID 27 (E): CB 29.060 29.060 28.867 0.193 RESID 28 (K): N 117.380 117.380 119.219 -1.839 RESID 28 (K): C 179.240 179.240 179.115 0.125 RESID 28 (K): CA 60.190 60.190 58.666 1.524 RESID 28 (K): CB 32.790 32.790 32.184 0.607 RESID 29 (V): N 119.340 119.340 120.386 -1.046 RESID 29 (V): C 178.980 178.980 177.858 1.122 RESID 29 (V): CA 66.310 66.310 66.325 -0.015 RESID 29 (V): CB 31.920 31.920 31.461 0.459 RESID 30 (F): N 118.680 118.680 118.978 -0.298 RESID 30 (F): C 179.090 179.090 177.731 1.359 RESID 30 (F): CA 57.540 57.540 61.579 -4.039 RESID 30 (F): CB 37.490 37.490 38.060 -0.570 RESID 31 (K): N 120.760 120.760 119.146 1.614 RESID 31 (K): C 179.570 179.570 178.597 0.973 RESID 31 (K): CA 60.110 60.110 59.620 0.490 RESID 31 (K): CB 31.610 31.610 31.658 -0.048 RESID 32 (Q): N 121.290 121.290 120.091 1.199 RESID 32 (Q): C 177.580 177.580 177.799 -0.219 RESID 32 (Q): CA 58.920 58.920 59.265 -0.345 RESID 32 (Q): CB 28.970 28.970 28.540 0.430 RESID 33 (Y): N 120.990 120.990 120.967 0.023 RESID 33 (Y): C 178.820 178.820 177.169 1.651 RESID 33 (Y): CA 61.590 61.590 61.444 0.146 RESID 33 (Y): CB 36.980 36.980 38.275 -1.295 RESID 34 (A): N 122.680 122.680 120.578 2.102 RESID 34 (A): C 179.620 179.620 179.526 0.094 RESID 34 (A): CA 56.070 56.070 55.076 0.994 RESID 34 (A): CB 18.100 18.100 18.316 -0.216 RESID 35 (N): N 118.200 118.200 117.336 0.864 RESID 35 (N): C 179.560 179.560 177.899 1.661 RESID 35 (N): CA 57.040 57.040 56.247 0.793 RESID 35 (N): CB 39.250 39.250 38.708 0.542 RESID 36 (D): N 121.080 121.080 121.361 -0.281 RESID 36 (D): C 176.180 176.180 177.409 -1.229 RESID 36 (D): CA 55.910 55.910 56.443 -0.533 RESID 36 (D): CB 38.310 38.310 40.373 -2.063 RESID 37 (N): N 115.040 115.040 114.928 0.112 RESID 37 (N): C 174.280 174.280 175.302 -1.022 RESID 37 (N): CA 53.510 53.510 52.260 1.250 RESID 37 (N): CB 40.350 40.350 38.226 2.124 RESID 38 (G): N 108.350 108.350 107.891 0.459 RESID 38 (G): C 174.030 174.030 174.458 -0.428 RESID 38 (G): CA 46.800 46.800 46.081 0.719 RESID 39 (V): N 121.790 121.790 120.192 1.598 RESID 39 (V): C 175.200 175.200 174.491 0.709 RESID 39 (V): CA 61.720 61.720 62.256 -0.536 RESID 39 (V): CB 31.940 31.940 32.642 -0.702 RESID 40 (D): N 131.050 131.050 127.631 3.419 RESID 40 (D): C 174.890 174.890 174.721 0.169 RESID 40 (D): CA 52.770 52.770 53.218 -0.448 RESID 40 (D): CB 41.710 41.710 43.237 -1.527 RESID 41 (G): N 108.100 108.100 110.142 -2.042 RESID 41 (G): C 172.810 172.810 173.125 -0.315 RESID 41 (G): CA 45.100 45.100 45.038 0.062 RESID 42 (E): N 119.020 119.020 120.489 -1.469 RESID 42 (E): C 177.940 177.940 175.779 2.161 RESID 42 (E): CA 55.100 55.100 55.429 -0.329 RESID 42 (E): CB 31.480 31.480 32.035 -0.555 RESID 43 (W): N 124.950 124.950 123.289 1.661 RESID 43 (W): C 177.420 177.420 177.103 0.317 RESID 43 (W): CA 57.460 57.460 56.308 1.152 RESID 43 (W): CB 33.810 33.810 32.081 1.729 RESID 44 (T): N 109.210 109.210 116.393 -7.183 RESID 44 (T): C 174.030 174.030 172.152 1.878 RESID 44 (T): CA 60.940 60.940 60.830 0.110 RESID 44 (T): CB 73.090 73.090 70.350 2.740 RESID 45 (Y): N 118.610 118.610 124.288 -5.678 RESID 45 (Y): C 171.910 171.910 173.313 -1.403 RESID 45 (Y): CA 57.840 57.840 56.802 1.038 RESID 45 (Y): CB 42.620 42.620 41.802 0.818 RESID 46 (D): N 126.340 126.340 126.259 0.081 RESID 46 (D): C 176.300 176.300 174.380 1.920 RESID 46 (D): CA 50.890 50.890 51.821 -0.931 RESID 46 (D): CB 42.600 42.600 43.257 -0.657 RESID 47 (D): N 123.390 123.390 127.025 -3.635 RESID 47 (D): C 177.510 177.510 176.898 0.612 RESID 47 (D): CA 54.640 54.640 55.390 -0.750 RESID 47 (D): CB 43.000 43.000 41.267 1.733 RESID 48 (A): N 118.980 118.980 120.618 -1.638 RESID 48 (A): C 179.700 179.700 178.378 1.322 RESID 48 (A): CA 53.990 53.990 54.278 -0.288 RESID 48 (A): CB 19.000 19.000 18.726 0.274 RESID 49 (T): N 104.230 104.230 108.924 -4.694 RESID 49 (T): C 175.840 175.840 174.663 1.177 RESID 49 (T): CA 60.270 60.270 60.994 -0.724 RESID 49 (T): CB 69.900 69.900 70.355 -0.454 RESID 50 (K): N 119.710 119.710 117.454 2.256 RESID 50 (K): C 175.470 175.470 174.945 0.525 RESID 50 (K): CA 55.590 55.590 57.211 -1.621 RESID 50 (K): CB 28.030 28.030 29.143 -1.113 RESID 51 (T): N 112.000 112.000 114.734 -2.734 RESID 51 (T): C 174.440 174.440 173.447 0.993 RESID 51 (T): CA 62.470 62.470 62.169 0.301 RESID 51 (T): CB 71.710 71.710 71.185 0.525 RESID 52 (F): N 130.280 130.280 126.329 3.951 RESID 52 (F): C 175.810 175.810 175.129 0.681 RESID 52 (F): CA 56.580 56.580 56.592 -0.012 RESID 52 (F): CB 43.060 43.060 42.903 0.157 RESID 53 (T): N 112.210 112.210 113.650 -1.440 RESID 53 (T): C 172.250 172.250 172.457 -0.207 RESID 53 (T): CA 60.390 60.390 60.118 0.272 RESID 53 (T): CB 71.890 71.890 72.146 -0.256 RESID 54 (V): N 118.430 118.430 123.370 -4.940 RESID 54 (V): C 172.620 172.620 173.247 -0.627 RESID 54 (V): CA 58.480 58.480 59.141 -0.661 RESID 54 (V): CB 32.720 32.720 35.045 -2.325 RESID 55 (T): N 124.100 124.100 124.609 -0.509 RESID 55 (T): C 174.170 174.170 173.535 0.635 RESID 55 (T): CA 61.320 61.320 61.366 -0.046 RESID 55 (T): CB 72.090 72.090 70.901 1.189 N HA C CA CB H RESID 3 (Y): -1.362 ----- 0.271 0.641 0.622 ----- RESID 4 (K): 1.817 ----- -0.779 0.161 -0.997 ----- RESID 5 (L): 0.704 ----- 0.219 0.112 -2.899 ----- RESID 6 (I): 0.942 ----- 0.885 1.799 -0.075 ----- RESID 7 (L): 0.728 ----- -0.712 2.143 1.143 ----- RESID 8 (N): 2.895 ----- 1.368 -0.921 -0.947 ----- RESID 9 (G): 1.370 ----- -0.609 0.891 ----- ----- RESID 10 (K): 0.025 ----- 1.364 0.569 0.521 ----- RESID 11 (T): -3.645 ----- -1.264 -0.140 -1.399 ----- RESID 12 (L): 4.933 ----- -0.352 -0.304 -1.180 ----- RESID 13 (K): -1.406 ----- -0.286 -1.335 2.353 ----- RESID 14 (G): -6.177 ----- -0.987 -0.182 ----- ----- RESID 15 (E): 0.158 ----- -1.174 -1.003 0.239 ----- RESID 16 (T): -0.755 ----- -0.454 -2.038 -1.361 ----- RESID 17 (T): -3.751 ----- 1.060 -0.762 2.105 ----- RESID 18 (T): -4.636 ----- -0.741 0.055 0.645 ----- RESID 19 (E): -0.185 ----- 0.727 -1.093 -1.090 ----- RESID 20 (A): -2.048 ----- 1.833 -0.353 2.354 ----- RESID 21 (V): -2.251 ----- -0.280 -1.158 -0.068 ----- RESID 22 (D): 1.896 ----- -1.263 -0.553 0.990 ----- RESID 23 (A): 0.980 ----- 1.034 -0.335 -0.216 ----- RESID 24 (A): -0.365 ----- 2.110 -0.136 0.217 ----- RESID 25 (T): 2.570 ----- 0.014 1.516 -1.181 ----- RESID 26 (A): -0.318 ----- -1.218 0.311 0.142 ----- RESID 27 (E): -0.701 ----- -0.533 -0.035 0.193 ----- RESID 28 (K): -1.839 ----- 0.125 1.524 0.607 ----- RESID 29 (V): -1.046 ----- 1.122 -0.015 0.459 ----- RESID 30 (F): -0.298 ----- 1.359 -4.039 -0.570 ----- RESID 31 (K): 1.614 ----- 0.973 0.490 -0.048 ----- RESID 32 (Q): 1.199 ----- -0.219 -0.345 0.430 ----- RESID 33 (Y): 0.023 ----- 1.651 0.146 -1.295 ----- RESID 34 (A): 2.102 ----- 0.094 0.994 -0.216 ----- RESID 35 (N): 0.864 ----- 1.661 0.793 0.542 ----- RESID 36 (D): -0.281 ----- -1.229 -0.533 -2.063 ----- RESID 37 (N): 0.112 ----- -1.022 1.250 2.124 ----- RESID 38 (G): 0.459 ----- -0.428 0.719 ----- ----- RESID 39 (V): 1.598 ----- 0.709 -0.536 -0.702 ----- RESID 40 (D): 3.419 ----- 0.169 -0.448 -1.527 ----- RESID 41 (G): -2.042 ----- -0.315 0.062 ----- ----- RESID 42 (E): -1.469 ----- 2.161 -0.329 -0.555 ----- RESID 43 (W): 1.661 ----- 0.317 1.152 1.729 ----- RESID 44 (T): -7.183 ----- 1.878 0.110 2.740 ----- RESID 45 (Y): -5.678 ----- -1.403 1.038 0.818 ----- RESID 46 (D): 0.081 ----- 1.920 -0.931 -0.657 ----- RESID 47 (D): -3.635 ----- 0.612 -0.750 1.733 ----- RESID 48 (A): -1.638 ----- 1.322 -0.288 0.274 ----- RESID 49 (T): -4.694 ----- 1.177 -0.724 -0.454 ----- RESID 50 (K): 2.256 ----- 0.525 -1.621 -1.113 ----- RESID 51 (T): -2.734 ----- 0.993 0.301 0.525 ----- RESID 52 (F): 3.951 ----- 0.681 -0.012 0.157 ----- RESID 53 (T): -1.440 ----- -0.207 0.272 -0.256 ----- RESID 54 (V): -4.940 ----- -0.627 -0.661 -2.325 ----- RESID 55 (T): -0.509 ----- 0.635 -0.046 1.189 ----- DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 54 Average Difference: 0.498 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 54 Average Difference: -0.292 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 54 Average Difference: 0.061 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 50 Average Difference: -0.016 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 122.478 2.762 RESID 2 (Q): C 175.080 175.080 174.213 0.867 RESID 2 (Q): CA 55.880 55.880 54.704 1.176 RESID 2 (Q): CB 30.450 30.450 30.526 -0.076 RESID 3 (Y): N 123.340 123.340 125.062 -1.722 RESID 3 (Y): C 174.980 174.980 175.378 -0.398 RESID 3 (Y): CA 57.010 57.010 56.441 0.569 RESID 3 (Y): CB 43.670 43.670 42.111 1.560 RESID 4 (K): N 122.670 122.670 120.785 1.885 RESID 4 (K): C 173.310 173.310 174.059 -0.749 RESID 4 (K): CA 54.880 54.880 54.723 0.157 RESID 4 (K): CB 36.250 36.250 37.285 -1.035 RESID 5 (L): N 126.980 126.980 125.768 1.212 RESID 5 (L): C 174.800 174.800 174.496 0.304 RESID 5 (L): CA 52.970 52.970 52.810 0.160 RESID 5 (L): CB 42.540 42.540 45.275 -2.735 RESID 6 (I): N 126.260 126.260 125.911 0.349 RESID 6 (I): C 175.310 175.310 174.202 1.108 RESID 6 (I): CA 59.970 59.970 59.220 0.750 RESID 6 (I): CB 37.850 37.850 39.968 -2.118 RESID 7 (L): N 127.080 127.080 128.354 -1.274 RESID 7 (L): C 175.120 175.120 175.846 -0.726 RESID 7 (L): CA 54.660 54.660 54.125 0.535 RESID 7 (L): CB 42.900 42.900 43.275 -0.375 RESID 8 (N): N 125.110 125.110 122.220 2.890 RESID 8 (N): C 176.430 176.430 174.614 1.816 RESID 8 (N): CA 50.720 50.720 51.858 -1.139 RESID 8 (N): CB 38.370 38.370 38.171 0.199 RESID 9 (G): N 109.620 109.620 108.114 1.506 RESID 9 (G): C 173.220 173.220 174.641 -1.421 RESID 9 (G): CA 44.580 44.580 43.539 1.041 RESID 10 (K): N 121.070 121.070 121.698 -0.628 RESID 10 (K): C 179.170 179.170 177.476 1.694 RESID 10 (K): CA 59.270 59.270 59.037 0.233 RESID 10 (K): CB 32.850 32.850 32.601 0.249 RESID 11 (T): N 106.400 106.400 110.449 -4.049 RESID 11 (T): C 173.420 173.420 174.546 -1.126 RESID 11 (T): CA 61.910 61.910 62.537 -0.627 RESID 11 (T): CB 69.490 69.490 70.920 -1.430 RESID 12 (L): N 127.760 127.760 122.841 4.919 RESID 12 (L): C 173.850 173.850 174.026 -0.176 RESID 12 (L): CA 54.430 54.430 54.895 -0.465 RESID 12 (L): CB 43.070 43.070 44.013 -0.943 RESID 13 (K): N 123.250 123.250 124.823 -1.573 RESID 13 (K): C 175.830 175.830 175.912 -0.082 RESID 13 (K): CA 53.340 53.340 55.142 -1.802 RESID 13 (K): CB 38.830 38.830 35.760 3.070 RESID 14 (G): N 105.610 105.610 112.868 -7.258 RESID 14 (G): C 171.370 171.370 172.154 -0.784 RESID 14 (G): CA 44.890 44.890 44.926 -0.036 RESID 15 (E): N 121.070 121.070 121.076 -0.006 RESID 15 (E): C 174.110 174.110 175.364 -1.254 RESID 15 (E): CA 53.890 53.890 55.557 -1.667 RESID 15 (E): CB 34.160 34.160 34.622 -0.462 RESID 16 (T): N 115.180 115.180 116.602 -1.422 RESID 16 (T): C 172.040 172.040 172.571 -0.531 RESID 16 (T): CA 60.120 60.120 61.716 -1.596 RESID 16 (T): CB 70.510 70.510 71.637 -1.127 RESID 17 (T): N 116.050 116.050 116.050 0.000 RESID 17 (T): C 174.250 174.250 173.594 0.656 RESID 17 (T): CA 60.320 60.320 60.177 0.143 RESID 17 (T): CB 72.640 72.640 71.852 0.788 RESID 18 (T): N 116.260 116.260 116.839 -0.579 RESID 18 (T): C 171.270 171.270 172.222 -0.952 RESID 18 (T): CA 61.310 61.310 61.150 0.160 RESID 18 (T): CB 70.840 70.840 70.597 0.243 RESID 19 (E): N 125.350 125.350 125.522 -0.172 RESID 19 (E): C 175.900 175.900 175.138 0.762 RESID 19 (E): CA 54.330 54.330 55.303 -0.973 RESID 19 (E): CB 30.560 30.560 31.629 -1.069 RESID 20 (A): N 125.880 125.880 128.658 -2.778 RESID 20 (A): C 177.790 177.790 175.947 1.843 RESID 20 (A): CA 50.690 50.690 50.726 -0.036 RESID 20 (A): CB 23.670 23.670 21.772 1.898 RESID 21 (V): N 116.280 116.280 119.223 -2.943 RESID 21 (V): C 175.100 175.100 175.947 -0.847 RESID 21 (V): CA 63.470 63.470 64.242 -0.772 RESID 21 (V): CB 31.960 31.960 32.376 -0.416 RESID 22 (D): N 115.520 115.520 115.510 0.010 RESID 22 (D): C 175.080 175.080 175.960 -0.880 RESID 22 (D): CA 52.530 52.530 52.682 -0.152 RESID 22 (D): CB 42.300 42.300 41.709 0.591 RESID 23 (A): N 122.820 122.820 121.705 1.115 RESID 23 (A): C 179.730 179.730 178.718 1.012 RESID 23 (A): CA 54.550 54.550 54.917 -0.367 RESID 23 (A): CB 18.200 18.200 18.319 -0.119 RESID 24 (A): N 120.750 120.750 121.113 -0.363 RESID 24 (A): C 181.530 181.530 179.315 2.215 RESID 24 (A): CA 54.540 54.540 54.629 -0.089 RESID 24 (A): CB 18.200 18.200 18.203 -0.003 RESID 25 (T): N 117.370 117.370 111.924 5.446 RESID 25 (T): C 175.920 175.920 176.058 -0.138 RESID 25 (T): CA 67.230 67.230 64.848 2.382 RESID 25 (T): CB 67.820 67.820 68.798 -0.978 RESID 26 (A): N 123.990 123.990 124.565 -0.575 RESID 26 (A): C 177.280 177.280 178.457 -1.177 RESID 26 (A): CA 55.020 55.020 54.580 0.440 RESID 26 (A): CB 17.550 17.550 17.387 0.163 RESID 27 (E): N 116.350 116.350 116.909 -0.559 RESID 27 (E): C 177.820 177.820 178.343 -0.523 RESID 27 (E): CA 59.090 59.090 59.039 0.051 RESID 27 (E): CB 29.060 29.060 28.864 0.196 RESID 28 (K): N 117.380 117.380 119.351 -1.971 RESID 28 (K): C 179.240 179.240 179.096 0.144 RESID 28 (K): CA 60.190 60.190 58.736 1.454 RESID 28 (K): CB 32.790 32.790 32.172 0.618 RESID 29 (V): N 119.340 119.340 120.168 -0.828 RESID 29 (V): C 178.980 178.980 178.009 0.971 RESID 29 (V): CA 66.310 66.310 66.437 -0.127 RESID 29 (V): CB 31.920 31.920 31.041 0.879 RESID 30 (F): N 118.680 118.680 119.107 -0.427 RESID 30 (F): C 179.090 179.090 177.824 1.266 RESID 30 (F): CA 57.540 57.540 61.881 -4.341 RESID 30 (F): CB 37.490 37.490 37.899 -0.409 RESID 31 (K): N 120.760 120.760 118.938 1.822 RESID 31 (K): C 179.570 179.570 178.604 0.966 RESID 31 (K): CA 60.110 60.110 59.906 0.204 RESID 31 (K): CB 31.610 31.610 31.493 0.117 RESID 32 (Q): N 121.290 121.290 120.061 1.229 RESID 32 (Q): C 177.580 177.580 178.035 -0.455 RESID 32 (Q): CA 58.920 58.920 59.169 -0.249 RESID 32 (Q): CB 28.970 28.970 28.630 0.340 RESID 33 (Y): N 120.990 120.990 121.281 -0.291 RESID 33 (Y): C 178.820 178.820 177.259 1.561 RESID 33 (Y): CA 61.590 61.590 61.339 0.251 RESID 33 (Y): CB 36.980 36.980 38.319 -1.339 RESID 34 (A): N 122.680 122.680 120.017 2.663 RESID 34 (A): C 179.620 179.620 179.445 0.175 RESID 34 (A): CA 56.070 56.070 54.885 1.185 RESID 34 (A): CB 18.100 18.100 18.486 -0.386 RESID 35 (N): N 118.200 118.200 117.398 0.802 RESID 35 (N): C 179.560 179.560 178.093 1.467 RESID 35 (N): CA 57.040 57.040 56.103 0.937 RESID 35 (N): CB 39.250 39.250 38.527 0.723 RESID 36 (D): N 121.080 121.080 121.146 -0.066 RESID 36 (D): C 176.180 176.180 176.859 -0.679 RESID 36 (D): CA 55.910 55.910 56.217 -0.307 RESID 36 (D): CB 38.310 38.310 40.356 -2.046 RESID 37 (N): N 115.040 115.040 114.900 0.140 RESID 37 (N): C 174.280 174.280 175.309 -1.029 RESID 37 (N): CA 53.510 53.510 51.968 1.542 RESID 37 (N): CB 40.350 40.350 38.841 1.509 RESID 38 (G): N 108.350 108.350 107.000 1.350 RESID 38 (G): C 174.030 174.030 174.193 -0.163 RESID 38 (G): CA 46.800 46.800 45.516 1.284 RESID 39 (V): N 121.790 121.790 120.779 1.011 RESID 39 (V): C 175.200 175.200 174.632 0.568 RESID 39 (V): CA 61.720 61.720 62.969 -1.250 RESID 39 (V): CB 31.940 31.940 32.420 -0.480 RESID 40 (D): N 131.050 131.050 126.565 4.485 RESID 40 (D): C 174.890 174.890 175.132 -0.242 RESID 40 (D): CA 52.770 52.770 52.974 -0.204 RESID 40 (D): CB 41.710 41.710 43.585 -1.875 RESID 41 (G): N 108.100 108.100 109.977 -1.877 RESID 41 (G): C 172.810 172.810 173.245 -0.435 RESID 41 (G): CA 45.100 45.100 44.778 0.322 RESID 42 (E): N 119.020 119.020 120.960 -1.940 RESID 42 (E): C 177.940 177.940 175.542 2.398 RESID 42 (E): CA 55.100 55.100 55.727 -0.627 RESID 42 (E): CB 31.480 31.480 32.064 -0.584 RESID 43 (W): N 124.950 124.950 123.294 1.656 RESID 43 (W): C 177.420 177.420 177.168 0.252 RESID 43 (W): CA 57.460 57.460 56.245 1.215 RESID 43 (W): CB 33.810 33.810 32.361 1.449 RESID 44 (T): N 109.210 109.210 117.938 -8.728 RESID 44 (T): C 174.030 174.030 172.197 1.833 RESID 44 (T): CA 60.940 60.940 60.783 0.157 RESID 44 (T): CB 73.090 73.090 71.480 1.610 RESID 45 (Y): N 118.610 118.610 124.685 -6.075 RESID 45 (Y): C 171.910 171.910 173.500 -1.590 RESID 45 (Y): CA 57.840 57.840 56.775 1.065 RESID 45 (Y): CB 42.620 42.620 41.764 0.856 RESID 46 (D): N 126.340 126.340 126.004 0.336 RESID 46 (D): C 176.300 176.300 175.176 1.124 RESID 46 (D): CA 50.890 50.890 51.303 -0.413 RESID 46 (D): CB 42.600 42.600 43.030 -0.430 RESID 47 (D): N 123.390 123.390 125.562 -2.172 RESID 47 (D): C 177.510 177.510 176.941 0.569 RESID 47 (D): CA 54.640 54.640 55.242 -0.602 RESID 47 (D): CB 43.000 43.000 40.504 2.496 RESID 48 (A): N 118.980 118.980 121.521 -2.541 RESID 48 (A): C 179.700 179.700 178.597 1.103 RESID 48 (A): CA 53.990 53.990 54.203 -0.213 RESID 48 (A): CB 19.000 19.000 18.870 0.130 RESID 49 (T): N 104.230 104.230 108.759 -4.529 RESID 49 (T): C 175.840 175.840 174.872 0.968 RESID 49 (T): CA 60.270 60.270 61.568 -1.298 RESID 49 (T): CB 69.900 69.900 70.657 -0.757 RESID 50 (K): N 119.710 119.710 117.972 1.738 RESID 50 (K): C 175.470 175.470 174.876 0.594 RESID 50 (K): CA 55.590 55.590 57.175 -1.585 RESID 50 (K): CB 28.030 28.030 29.281 -1.251 RESID 51 (T): N 112.000 112.000 114.687 -2.687 RESID 51 (T): C 174.440 174.440 173.497 0.943 RESID 51 (T): CA 62.470 62.470 62.160 0.310 RESID 51 (T): CB 71.710 71.710 71.216 0.494 RESID 52 (F): N 130.280 130.280 126.448 3.832 RESID 52 (F): C 175.810 175.810 175.208 0.602 RESID 52 (F): CA 56.580 56.580 56.591 -0.011 RESID 52 (F): CB 43.060 43.060 43.034 0.026 RESID 53 (T): N 112.210 112.210 113.434 -1.224 RESID 53 (T): C 172.250 172.250 172.434 -0.184 RESID 53 (T): CA 60.390 60.390 60.094 0.296 RESID 53 (T): CB 71.890 71.890 72.206 -0.316 RESID 54 (V): N 118.430 118.430 123.342 -4.912 RESID 54 (V): C 172.620 172.620 173.178 -0.558 RESID 54 (V): CA 58.480 58.480 59.176 -0.696 RESID 54 (V): CB 32.720 32.720 35.085 -2.365 RESID 55 (T): N 124.100 124.100 124.716 -0.616 RESID 55 (T): C 174.170 174.170 173.448 0.722 RESID 55 (T): CA 61.320 61.320 61.244 0.076 RESID 55 (T): CB 72.090 72.090 70.920 1.170 N HA C CA CB H RESID 3 (Y): -1.722 ----- -0.398 0.569 1.560 ----- RESID 4 (K): 1.885 ----- -0.749 0.157 -1.035 ----- RESID 5 (L): 1.212 ----- 0.304 0.160 -2.735 ----- RESID 6 (I): 0.349 ----- 1.108 0.750 -2.118 ----- RESID 7 (L): -1.274 ----- -0.726 0.535 -0.375 ----- RESID 8 (N): 2.890 ----- 1.816 -1.139 0.199 ----- RESID 9 (G): 1.506 ----- -1.421 1.041 ----- ----- RESID 10 (K): -0.628 ----- 1.694 0.233 0.249 ----- RESID 11 (T): -4.049 ----- -1.126 -0.627 -1.430 ----- RESID 12 (L): 4.919 ----- -0.176 -0.465 -0.943 ----- RESID 13 (K): -1.573 ----- -0.082 -1.802 3.070 ----- RESID 14 (G): -7.258 ----- -0.784 -0.036 ----- ----- RESID 15 (E): -0.006 ----- -1.254 -1.667 -0.462 ----- RESID 16 (T): -1.422 ----- -0.531 -1.596 -1.127 ----- RESID 17 (T): 0.000 ----- 0.656 0.143 0.788 ----- RESID 18 (T): -0.579 ----- -0.952 0.160 0.243 ----- RESID 19 (E): -0.172 ----- 0.762 -0.973 -1.069 ----- RESID 20 (A): -2.778 ----- 1.843 -0.036 1.898 ----- RESID 21 (V): -2.943 ----- -0.847 -0.772 -0.416 ----- RESID 22 (D): 0.010 ----- -0.880 -0.152 0.591 ----- RESID 23 (A): 1.115 ----- 1.012 -0.367 -0.119 ----- RESID 24 (A): -0.363 ----- 2.215 -0.089 -0.003 ----- RESID 25 (T): 5.446 ----- -0.138 2.382 -0.978 ----- RESID 26 (A): -0.575 ----- -1.177 0.440 0.163 ----- RESID 27 (E): -0.559 ----- -0.523 0.051 0.196 ----- RESID 28 (K): -1.971 ----- 0.144 1.454 0.618 ----- RESID 29 (V): -0.828 ----- 0.971 -0.127 0.879 ----- RESID 30 (F): -0.427 ----- 1.266 -4.341 -0.409 ----- RESID 31 (K): 1.822 ----- 0.966 0.204 0.117 ----- RESID 32 (Q): 1.229 ----- -0.455 -0.249 0.340 ----- RESID 33 (Y): -0.291 ----- 1.561 0.251 -1.339 ----- RESID 34 (A): 2.663 ----- 0.175 1.185 -0.386 ----- RESID 35 (N): 0.802 ----- 1.467 0.937 0.723 ----- RESID 36 (D): -0.066 ----- -0.679 -0.307 -2.046 ----- RESID 37 (N): 0.140 ----- -1.029 1.542 1.509 ----- RESID 38 (G): 1.350 ----- -0.163 1.284 ----- ----- RESID 39 (V): 1.011 ----- 0.568 -1.250 -0.480 ----- RESID 40 (D): 4.485 ----- -0.242 -0.204 -1.875 ----- RESID 41 (G): -1.877 ----- -0.435 0.322 ----- ----- RESID 42 (E): -1.940 ----- 2.398 -0.627 -0.584 ----- RESID 43 (W): 1.656 ----- 0.252 1.215 1.449 ----- RESID 44 (T): -8.728 ----- 1.833 0.157 1.610 ----- RESID 45 (Y): -6.075 ----- -1.590 1.065 0.856 ----- RESID 46 (D): 0.336 ----- 1.124 -0.413 -0.430 ----- RESID 47 (D): -2.172 ----- 0.569 -0.602 2.496 ----- RESID 48 (A): -2.541 ----- 1.103 -0.213 0.130 ----- RESID 49 (T): -4.529 ----- 0.968 -1.298 -0.757 ----- RESID 50 (K): 1.738 ----- 0.594 -1.585 -1.251 ----- RESID 51 (T): -2.687 ----- 0.943 0.310 0.494 ----- RESID 52 (F): 3.832 ----- 0.602 -0.011 0.026 ----- RESID 53 (T): -1.224 ----- -0.184 0.296 -0.316 ----- RESID 54 (V): -4.912 ----- -0.558 -0.696 -2.365 ----- RESID 55 (T): -0.616 ----- 0.722 0.076 1.170 ----- DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 54 Average Difference: 0.438 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 54 Average Difference: -0.248 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 54 Average Difference: 0.066 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 50 Average Difference: 0.075 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.695 1.545 RESID 2 (Q): C 175.080 175.080 174.012 1.068 RESID 2 (Q): CA 55.880 55.880 54.870 1.010 RESID 2 (Q): CB 30.450 30.450 31.189 -0.739 RESID 3 (Y): N 123.340 123.340 124.927 -1.587 RESID 3 (Y): C 174.980 174.980 174.759 0.221 RESID 3 (Y): CA 57.010 57.010 56.427 0.583 RESID 3 (Y): CB 43.670 43.670 43.193 0.477 RESID 4 (K): N 122.670 122.670 120.758 1.912 RESID 4 (K): C 173.310 173.310 174.018 -0.708 RESID 4 (K): CA 54.880 54.880 54.835 0.045 RESID 4 (K): CB 36.250 36.250 37.285 -1.035 RESID 5 (L): N 126.980 126.980 125.904 1.076 RESID 5 (L): C 174.800 174.800 174.506 0.294 RESID 5 (L): CA 52.970 52.970 52.608 0.362 RESID 5 (L): CB 42.540 42.540 45.426 -2.886 RESID 6 (I): N 126.260 126.260 125.056 1.204 RESID 6 (I): C 175.310 175.310 174.352 0.958 RESID 6 (I): CA 59.970 59.970 58.560 1.410 RESID 6 (I): CB 37.850 37.850 38.503 -0.653 RESID 7 (L): N 127.080 127.080 127.767 -0.687 RESID 7 (L): C 175.120 175.120 175.803 -0.683 RESID 7 (L): CA 54.660 54.660 54.127 0.533 RESID 7 (L): CB 42.900 42.900 43.455 -0.554 RESID 8 (N): N 125.110 125.110 123.154 1.956 RESID 8 (N): C 176.430 176.430 174.563 1.867 RESID 8 (N): CA 50.720 50.720 51.767 -1.047 RESID 8 (N): CB 38.370 38.370 39.451 -1.081 RESID 9 (G): N 109.620 109.620 107.962 1.658 RESID 9 (G): C 173.220 173.220 174.606 -1.386 RESID 9 (G): CA 44.580 44.580 43.589 0.991 RESID 10 (K): N 121.070 121.070 122.470 -1.400 RESID 10 (K): C 179.170 179.170 177.385 1.785 RESID 10 (K): CA 59.270 59.270 58.904 0.366 RESID 10 (K): CB 32.850 32.850 32.419 0.431 RESID 11 (T): N 106.400 106.400 109.389 -2.989 RESID 11 (T): C 173.420 173.420 174.412 -0.992 RESID 11 (T): CA 61.910 61.910 62.107 -0.197 RESID 11 (T): CB 69.490 69.490 70.635 -1.145 RESID 12 (L): N 127.760 127.760 122.925 4.835 RESID 12 (L): C 173.850 173.850 174.283 -0.433 RESID 12 (L): CA 54.430 54.430 54.609 -0.179 RESID 12 (L): CB 43.070 43.070 44.126 -1.056 RESID 13 (K): N 123.250 123.250 124.504 -1.254 RESID 13 (K): C 175.830 175.830 175.815 0.015 RESID 13 (K): CA 53.340 53.340 55.156 -1.816 RESID 13 (K): CB 38.830 38.830 36.404 2.426 RESID 14 (G): N 105.610 105.610 111.573 -5.963 RESID 14 (G): C 171.370 171.370 172.189 -0.819 RESID 14 (G): CA 44.890 44.890 45.049 -0.159 RESID 15 (E): N 121.070 121.070 120.450 0.620 RESID 15 (E): C 174.110 174.110 175.232 -1.122 RESID 15 (E): CA 53.890 53.890 55.573 -1.683 RESID 15 (E): CB 34.160 34.160 34.174 -0.014 RESID 16 (T): N 115.180 115.180 117.022 -1.842 RESID 16 (T): C 172.040 172.040 172.525 -0.485 RESID 16 (T): CA 60.120 60.120 61.252 -1.133 RESID 16 (T): CB 70.510 70.510 70.296 0.214 RESID 17 (T): N 116.050 116.050 116.488 -0.438 RESID 17 (T): C 174.250 174.250 173.682 0.568 RESID 17 (T): CA 60.320 60.320 60.582 -0.262 RESID 17 (T): CB 72.640 72.640 71.398 1.242 RESID 18 (T): N 116.260 116.260 117.302 -1.042 RESID 18 (T): C 171.270 171.270 172.219 -0.949 RESID 18 (T): CA 61.310 61.310 61.394 -0.084 RESID 18 (T): CB 70.840 70.840 70.273 0.567 RESID 19 (E): N 125.350 125.350 125.502 -0.152 RESID 19 (E): C 175.900 175.900 175.167 0.733 RESID 19 (E): CA 54.330 54.330 55.382 -1.052 RESID 19 (E): CB 30.560 30.560 31.650 -1.090 RESID 20 (A): N 125.880 125.880 127.895 -2.015 RESID 20 (A): C 177.790 177.790 175.880 1.910 RESID 20 (A): CA 50.690 50.690 51.034 -0.344 RESID 20 (A): CB 23.670 23.670 21.315 2.355 RESID 21 (V): N 116.280 116.280 117.231 -0.951 RESID 21 (V): C 175.100 175.100 174.867 0.233 RESID 21 (V): CA 63.470 63.470 64.506 -1.036 RESID 21 (V): CB 31.960 31.960 32.410 -0.450 RESID 22 (D): N 115.520 115.520 112.527 2.993 RESID 22 (D): C 175.080 175.080 175.845 -0.765 RESID 22 (D): CA 52.530 52.530 52.590 -0.061 RESID 22 (D): CB 42.300 42.300 42.127 0.173 RESID 23 (A): N 122.820 122.820 121.833 0.987 RESID 23 (A): C 179.730 179.730 178.728 1.002 RESID 23 (A): CA 54.550 54.550 54.928 -0.378 RESID 23 (A): CB 18.200 18.200 18.404 -0.203 RESID 24 (A): N 120.750 120.750 121.100 -0.350 RESID 24 (A): C 181.530 181.530 179.345 2.185 RESID 24 (A): CA 54.540 54.540 54.584 -0.044 RESID 24 (A): CB 18.200 18.200 18.081 0.119 RESID 25 (T): N 117.370 117.370 114.970 2.400 RESID 25 (T): C 175.920 175.920 175.994 -0.074 RESID 25 (T): CA 67.230 67.230 66.128 1.102 RESID 25 (T): CB 67.820 67.820 68.713 -0.893 RESID 26 (A): N 123.990 123.990 124.190 -0.200 RESID 26 (A): C 177.280 177.280 178.300 -1.020 RESID 26 (A): CA 55.020 55.020 54.561 0.459 RESID 26 (A): CB 17.550 17.550 17.330 0.220 RESID 27 (E): N 116.350 116.350 117.107 -0.757 RESID 27 (E): C 177.820 177.820 178.306 -0.486 RESID 27 (E): CA 59.090 59.090 59.100 -0.010 RESID 27 (E): CB 29.060 29.060 28.843 0.216 RESID 28 (K): N 117.380 117.380 119.237 -1.857 RESID 28 (K): C 179.240 179.240 179.056 0.184 RESID 28 (K): CA 60.190 60.190 58.749 1.441 RESID 28 (K): CB 32.790 32.790 32.143 0.647 RESID 29 (V): N 119.340 119.340 120.161 -0.821 RESID 29 (V): C 178.980 178.980 178.004 0.976 RESID 29 (V): CA 66.310 66.310 66.370 -0.060 RESID 29 (V): CB 31.920 31.920 31.023 0.897 RESID 30 (F): N 118.680 118.680 119.096 -0.416 RESID 30 (F): C 179.090 179.090 177.852 1.238 RESID 30 (F): CA 57.540 57.540 61.858 -4.317 RESID 30 (F): CB 37.490 37.490 37.860 -0.370 RESID 31 (K): N 120.760 120.760 119.416 1.344 RESID 31 (K): C 179.570 179.570 178.638 0.932 RESID 31 (K): CA 60.110 60.110 59.715 0.395 RESID 31 (K): CB 31.610 31.610 31.611 -0.001 RESID 32 (Q): N 121.290 121.290 120.053 1.237 RESID 32 (Q): C 177.580 177.580 177.865 -0.285 RESID 32 (Q): CA 58.920 58.920 59.259 -0.339 RESID 32 (Q): CB 28.970 28.970 28.580 0.390 RESID 33 (Y): N 120.990 120.990 121.400 -0.410 RESID 33 (Y): C 178.820 178.820 177.459 1.361 RESID 33 (Y): CA 61.590 61.590 61.326 0.264 RESID 33 (Y): CB 36.980 36.980 38.282 -1.302 RESID 34 (A): N 122.680 122.680 120.873 1.807 RESID 34 (A): C 179.620 179.620 179.733 -0.113 RESID 34 (A): CA 56.070 56.070 55.278 0.792 RESID 34 (A): CB 18.100 18.100 18.381 -0.281 RESID 35 (N): N 118.200 118.200 117.882 0.318 RESID 35 (N): C 179.560 179.560 178.114 1.446 RESID 35 (N): CA 57.040 57.040 55.798 1.242 RESID 35 (N): CB 39.250 39.250 38.613 0.637 RESID 36 (D): N 121.080 121.080 120.980 0.100 RESID 36 (D): C 176.180 176.180 177.123 -0.943 RESID 36 (D): CA 55.910 55.910 56.568 -0.658 RESID 36 (D): CB 38.310 38.310 40.247 -1.937 RESID 37 (N): N 115.040 115.040 114.916 0.124 RESID 37 (N): C 174.280 174.280 175.323 -1.043 RESID 37 (N): CA 53.510 53.510 52.279 1.231 RESID 37 (N): CB 40.350 40.350 38.212 2.138 RESID 38 (G): N 108.350 108.350 108.295 0.055 RESID 38 (G): C 174.030 174.030 174.556 -0.526 RESID 38 (G): CA 46.800 46.800 45.982 0.818 RESID 39 (V): N 121.790 121.790 120.073 1.717 RESID 39 (V): C 175.200 175.200 174.788 0.412 RESID 39 (V): CA 61.720 61.720 61.146 0.574 RESID 39 (V): CB 31.940 31.940 31.831 0.109 RESID 40 (D): N 131.050 131.050 127.547 3.503 RESID 40 (D): C 174.890 174.890 174.705 0.185 RESID 40 (D): CA 52.770 52.770 53.197 -0.427 RESID 40 (D): CB 41.710 41.710 43.220 -1.510 RESID 41 (G): N 108.100 108.100 110.259 -2.159 RESID 41 (G): C 172.810 172.810 172.957 -0.147 RESID 41 (G): CA 45.100 45.100 44.965 0.135 RESID 42 (E): N 119.020 119.020 120.973 -1.953 RESID 42 (E): C 177.940 177.940 175.757 2.183 RESID 42 (E): CA 55.100 55.100 55.413 -0.314 RESID 42 (E): CB 31.480 31.480 31.990 -0.510 RESID 43 (W): N 124.950 124.950 123.664 1.286 RESID 43 (W): C 177.420 177.420 177.052 0.368 RESID 43 (W): CA 57.460 57.460 56.323 1.137 RESID 43 (W): CB 33.810 33.810 31.927 1.883 RESID 44 (T): N 109.210 109.210 117.015 -7.805 RESID 44 (T): C 174.030 174.030 172.086 1.944 RESID 44 (T): CA 60.940 60.940 60.679 0.261 RESID 44 (T): CB 73.090 73.090 70.571 2.519 RESID 45 (Y): N 118.610 118.610 124.479 -5.869 RESID 45 (Y): C 171.910 171.910 173.510 -1.600 RESID 45 (Y): CA 57.840 57.840 56.473 1.367 RESID 45 (Y): CB 42.620 42.620 41.892 0.727 RESID 46 (D): N 126.340 126.340 126.053 0.287 RESID 46 (D): C 176.300 176.300 174.399 1.901 RESID 46 (D): CA 50.890 50.890 51.832 -0.942 RESID 46 (D): CB 42.600 42.600 43.286 -0.686 RESID 47 (D): N 123.390 123.390 127.219 -3.829 RESID 47 (D): C 177.510 177.510 176.864 0.646 RESID 47 (D): CA 54.640 54.640 55.150 -0.510 RESID 47 (D): CB 43.000 43.000 41.250 1.750 RESID 48 (A): N 118.980 118.980 120.467 -1.487 RESID 48 (A): C 179.700 179.700 178.382 1.318 RESID 48 (A): CA 53.990 53.990 53.971 0.019 RESID 48 (A): CB 19.000 19.000 18.917 0.083 RESID 49 (T): N 104.230 104.230 107.971 -3.741 RESID 49 (T): C 175.840 175.840 174.932 0.908 RESID 49 (T): CA 60.270 60.270 61.067 -0.797 RESID 49 (T): CB 69.900 69.900 70.315 -0.415 RESID 50 (K): N 119.710 119.710 117.820 1.890 RESID 50 (K): C 175.470 175.470 174.974 0.496 RESID 50 (K): CA 55.590 55.590 57.117 -1.528 RESID 50 (K): CB 28.030 28.030 29.427 -1.397 RESID 51 (T): N 112.000 112.000 114.672 -2.672 RESID 51 (T): C 174.440 174.440 173.514 0.926 RESID 51 (T): CA 62.470 62.470 62.132 0.338 RESID 51 (T): CB 71.710 71.710 71.136 0.574 RESID 52 (F): N 130.280 130.280 126.481 3.799 RESID 52 (F): C 175.810 175.810 175.234 0.576 RESID 52 (F): CA 56.580 56.580 56.786 -0.206 RESID 52 (F): CB 43.060 43.060 42.978 0.082 RESID 53 (T): N 112.210 112.210 113.653 -1.443 RESID 53 (T): C 172.250 172.250 172.497 -0.247 RESID 53 (T): CA 60.390 60.390 60.492 -0.102 RESID 53 (T): CB 71.890 71.890 72.091 -0.201 RESID 54 (V): N 118.430 118.430 123.501 -5.071 RESID 54 (V): C 172.620 172.620 173.189 -0.569 RESID 54 (V): CA 58.480 58.480 58.750 -0.270 RESID 54 (V): CB 32.720 32.720 33.985 -1.265 RESID 55 (T): N 124.100 124.100 124.117 -0.017 RESID 55 (T): C 174.170 174.170 173.694 0.476 RESID 55 (T): CA 61.320 61.320 61.323 -0.003 RESID 55 (T): CB 72.090 72.090 71.148 0.942 N HA C CA CB H RESID 3 (Y): -1.587 ----- 0.221 0.583 0.477 ----- RESID 4 (K): 1.912 ----- -0.708 0.045 -1.035 ----- RESID 5 (L): 1.076 ----- 0.294 0.362 -2.886 ----- RESID 6 (I): 1.204 ----- 0.958 1.410 -0.653 ----- RESID 7 (L): -0.687 ----- -0.683 0.533 -0.554 ----- RESID 8 (N): 1.956 ----- 1.867 -1.047 -1.081 ----- RESID 9 (G): 1.658 ----- -1.386 0.991 ----- ----- RESID 10 (K): -1.400 ----- 1.785 0.366 0.431 ----- RESID 11 (T): -2.989 ----- -0.992 -0.197 -1.145 ----- RESID 12 (L): 4.835 ----- -0.433 -0.179 -1.056 ----- RESID 13 (K): -1.254 ----- 0.015 -1.816 2.426 ----- RESID 14 (G): -5.963 ----- -0.819 -0.159 ----- ----- RESID 15 (E): 0.620 ----- -1.122 -1.683 -0.014 ----- RESID 16 (T): -1.842 ----- -0.485 -1.133 0.214 ----- RESID 17 (T): -0.438 ----- 0.568 -0.262 1.242 ----- RESID 18 (T): -1.042 ----- -0.949 -0.084 0.567 ----- RESID 19 (E): -0.152 ----- 0.733 -1.052 -1.090 ----- RESID 20 (A): -2.015 ----- 1.910 -0.344 2.355 ----- RESID 21 (V): -0.951 ----- 0.233 -1.036 -0.450 ----- RESID 22 (D): 2.993 ----- -0.765 -0.061 0.173 ----- RESID 23 (A): 0.987 ----- 1.002 -0.378 -0.203 ----- RESID 24 (A): -0.350 ----- 2.185 -0.044 0.119 ----- RESID 25 (T): 2.400 ----- -0.074 1.102 -0.893 ----- RESID 26 (A): -0.200 ----- -1.020 0.459 0.220 ----- RESID 27 (E): -0.757 ----- -0.486 -0.010 0.216 ----- RESID 28 (K): -1.857 ----- 0.184 1.441 0.647 ----- RESID 29 (V): -0.821 ----- 0.976 -0.060 0.897 ----- RESID 30 (F): -0.416 ----- 1.238 -4.317 -0.370 ----- RESID 31 (K): 1.344 ----- 0.932 0.395 -0.001 ----- RESID 32 (Q): 1.237 ----- -0.285 -0.339 0.390 ----- RESID 33 (Y): -0.410 ----- 1.361 0.264 -1.302 ----- RESID 34 (A): 1.807 ----- -0.113 0.792 -0.281 ----- RESID 35 (N): 0.318 ----- 1.446 1.242 0.637 ----- RESID 36 (D): 0.100 ----- -0.943 -0.658 -1.937 ----- RESID 37 (N): 0.124 ----- -1.043 1.231 2.138 ----- RESID 38 (G): 0.055 ----- -0.526 0.818 ----- ----- RESID 39 (V): 1.717 ----- 0.412 0.574 0.109 ----- RESID 40 (D): 3.503 ----- 0.185 -0.427 -1.510 ----- RESID 41 (G): -2.159 ----- -0.147 0.135 ----- ----- RESID 42 (E): -1.953 ----- 2.183 -0.314 -0.510 ----- RESID 43 (W): 1.286 ----- 0.368 1.137 1.883 ----- RESID 44 (T): -7.805 ----- 1.944 0.261 2.519 ----- RESID 45 (Y): -5.869 ----- -1.600 1.367 0.727 ----- RESID 46 (D): 0.287 ----- 1.901 -0.942 -0.686 ----- RESID 47 (D): -3.829 ----- 0.646 -0.510 1.750 ----- RESID 48 (A): -1.487 ----- 1.318 0.019 0.083 ----- RESID 49 (T): -3.741 ----- 0.908 -0.797 -0.415 ----- RESID 50 (K): 1.890 ----- 0.496 -1.528 -1.397 ----- RESID 51 (T): -2.672 ----- 0.926 0.338 0.574 ----- RESID 52 (F): 3.799 ----- 0.576 -0.206 0.082 ----- RESID 53 (T): -1.443 ----- -0.247 -0.102 -0.201 ----- RESID 54 (V): -5.071 ----- -0.569 -0.270 -1.265 ----- RESID 55 (T): -0.017 ----- 0.476 -0.003 0.942 ----- DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 54 Average Difference: 0.417 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 54 Average Difference: -0.295 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 54 Average Difference: 0.057 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 50 Average Difference: -0.003 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.125 2.115 RESID 2 (Q): C 175.080 175.080 174.784 0.296 RESID 2 (Q): CA 55.880 55.880 54.734 1.146 RESID 2 (Q): CB 30.450 30.450 30.488 -0.038 RESID 3 (Y): N 123.340 123.340 123.651 -0.311 RESID 3 (Y): C 174.980 174.980 174.872 0.108 RESID 3 (Y): CA 57.010 57.010 56.617 0.393 RESID 3 (Y): CB 43.670 43.670 42.984 0.686 RESID 4 (K): N 122.670 122.670 120.529 2.141 RESID 4 (K): C 173.310 173.310 174.041 -0.731 RESID 4 (K): CA 54.880 54.880 54.834 0.046 RESID 4 (K): CB 36.250 36.250 37.353 -1.103 RESID 5 (L): N 126.980 126.980 125.487 1.493 RESID 5 (L): C 174.800 174.800 174.598 0.202 RESID 5 (L): CA 52.970 52.970 52.662 0.308 RESID 5 (L): CB 42.540 42.540 45.270 -2.730 RESID 6 (I): N 126.260 126.260 125.257 1.003 RESID 6 (I): C 175.310 175.310 174.398 0.912 RESID 6 (I): CA 59.970 59.970 58.601 1.369 RESID 6 (I): CB 37.850 37.850 38.438 -0.588 RESID 7 (L): N 127.080 127.080 128.051 -0.971 RESID 7 (L): C 175.120 175.120 175.995 -0.875 RESID 7 (L): CA 54.660 54.660 54.205 0.455 RESID 7 (L): CB 42.900 42.900 43.447 -0.547 RESID 8 (N): N 125.110 125.110 122.168 2.942 RESID 8 (N): C 176.430 176.430 174.722 1.708 RESID 8 (N): CA 50.720 50.720 51.862 -1.142 RESID 8 (N): CB 38.370 38.370 38.146 0.224 RESID 9 (G): N 109.620 109.620 108.398 1.222 RESID 9 (G): C 173.220 173.220 174.409 -1.189 RESID 9 (G): CA 44.580 44.580 43.496 1.084 RESID 10 (K): N 121.070 121.070 120.816 0.254 RESID 10 (K): C 179.170 179.170 176.863 2.307 RESID 10 (K): CA 59.270 59.270 59.049 0.221 RESID 10 (K): CB 32.850 32.850 31.960 0.890 RESID 11 (T): N 106.400 106.400 108.410 -2.010 RESID 11 (T): C 173.420 173.420 174.067 -0.647 RESID 11 (T): CA 61.910 61.910 61.577 0.333 RESID 11 (T): CB 69.490 69.490 70.215 -0.725 RESID 12 (L): N 127.760 127.760 122.843 4.917 RESID 12 (L): C 173.850 173.850 174.309 -0.459 RESID 12 (L): CA 54.430 54.430 54.536 -0.106 RESID 12 (L): CB 43.070 43.070 44.091 -1.021 RESID 13 (K): N 123.250 123.250 124.388 -1.138 RESID 13 (K): C 175.830 175.830 175.856 -0.026 RESID 13 (K): CA 53.340 53.340 55.125 -1.785 RESID 13 (K): CB 38.830 38.830 36.371 2.459 RESID 14 (G): N 105.610 105.610 111.586 -5.976 RESID 14 (G): C 171.370 171.370 172.191 -0.821 RESID 14 (G): CA 44.890 44.890 44.984 -0.094 RESID 15 (E): N 121.070 121.070 120.960 0.110 RESID 15 (E): C 174.110 174.110 174.922 -0.812 RESID 15 (E): CA 53.890 53.890 55.528 -1.638 RESID 15 (E): CB 34.160 34.160 34.401 -0.241 RESID 16 (T): N 115.180 115.180 116.692 -1.512 RESID 16 (T): C 172.040 172.040 172.302 -0.262 RESID 16 (T): CA 60.120 60.120 61.572 -1.452 RESID 16 (T): CB 70.510 70.510 70.782 -0.272 RESID 17 (T): N 116.050 116.050 118.954 -2.904 RESID 17 (T): C 174.250 174.250 173.197 1.053 RESID 17 (T): CA 60.320 60.320 60.889 -0.569 RESID 17 (T): CB 72.640 72.640 70.680 1.960 RESID 18 (T): N 116.260 116.260 120.680 -4.420 RESID 18 (T): C 171.270 171.270 172.055 -0.785 RESID 18 (T): CA 61.310 61.310 61.624 -0.314 RESID 18 (T): CB 70.840 70.840 70.306 0.534 RESID 19 (E): N 125.350 125.350 125.534 -0.184 RESID 19 (E): C 175.900 175.900 175.286 0.614 RESID 19 (E): CA 54.330 54.330 54.961 -0.630 RESID 19 (E): CB 30.560 30.560 31.690 -1.130 RESID 20 (A): N 125.880 125.880 128.708 -2.828 RESID 20 (A): C 177.790 177.790 176.410 1.380 RESID 20 (A): CA 50.690 50.690 51.260 -0.570 RESID 20 (A): CB 23.670 23.670 21.598 2.072 RESID 21 (V): N 116.280 116.280 118.570 -2.290 RESID 21 (V): C 175.100 175.100 174.671 0.429 RESID 21 (V): CA 63.470 63.470 65.066 -1.596 RESID 21 (V): CB 31.960 31.960 32.016 -0.056 RESID 22 (D): N 115.520 115.520 113.770 1.750 RESID 22 (D): C 175.080 175.080 175.822 -0.742 RESID 22 (D): CA 52.530 52.530 52.923 -0.393 RESID 22 (D): CB 42.300 42.300 41.934 0.366 RESID 23 (A): N 122.820 122.820 121.795 1.025 RESID 23 (A): C 179.730 179.730 178.698 1.032 RESID 23 (A): CA 54.550 54.550 54.886 -0.336 RESID 23 (A): CB 18.200 18.200 18.339 -0.139 RESID 24 (A): N 120.750 120.750 120.839 -0.089 RESID 24 (A): C 181.530 181.530 179.354 2.176 RESID 24 (A): CA 54.540 54.540 54.681 -0.141 RESID 24 (A): CB 18.200 18.200 17.948 0.253 RESID 25 (T): N 117.370 117.370 114.458 2.912 RESID 25 (T): C 175.920 175.920 176.052 -0.132 RESID 25 (T): CA 67.230 67.230 65.446 1.784 RESID 25 (T): CB 67.820 67.820 68.790 -0.970 RESID 26 (A): N 123.990 123.990 124.282 -0.292 RESID 26 (A): C 177.280 177.280 178.346 -1.066 RESID 26 (A): CA 55.020 55.020 54.668 0.352 RESID 26 (A): CB 17.550 17.550 17.353 0.197 RESID 27 (E): N 116.350 116.350 116.959 -0.609 RESID 27 (E): C 177.820 177.820 178.330 -0.510 RESID 27 (E): CA 59.090 59.090 59.046 0.044 RESID 27 (E): CB 29.060 29.060 28.876 0.184 RESID 28 (K): N 117.380 117.380 118.990 -1.610 RESID 28 (K): C 179.240 179.240 179.090 0.150 RESID 28 (K): CA 60.190 60.190 58.645 1.545 RESID 28 (K): CB 32.790 32.790 32.162 0.628 RESID 29 (V): N 119.340 119.340 120.246 -0.906 RESID 29 (V): C 178.980 178.980 177.859 1.121 RESID 29 (V): CA 66.310 66.310 66.132 0.178 RESID 29 (V): CB 31.920 31.920 31.187 0.733 RESID 30 (F): N 118.680 118.680 118.884 -0.204 RESID 30 (F): C 179.090 179.090 177.809 1.281 RESID 30 (F): CA 57.540 57.540 61.778 -4.238 RESID 30 (F): CB 37.490 37.490 38.055 -0.565 RESID 31 (K): N 120.760 120.760 119.328 1.432 RESID 31 (K): C 179.570 179.570 178.594 0.976 RESID 31 (K): CA 60.110 60.110 59.647 0.463 RESID 31 (K): CB 31.610 31.610 31.547 0.063 RESID 32 (Q): N 121.290 121.290 120.023 1.267 RESID 32 (Q): C 177.580 177.580 177.992 -0.412 RESID 32 (Q): CA 58.920 58.920 59.178 -0.258 RESID 32 (Q): CB 28.970 28.970 28.607 0.363 RESID 33 (Y): N 120.990 120.990 121.245 -0.255 RESID 33 (Y): C 178.820 178.820 177.165 1.655 RESID 33 (Y): CA 61.590 61.590 61.301 0.289 RESID 33 (Y): CB 36.980 36.980 38.310 -1.330 RESID 34 (A): N 122.680 122.680 119.836 2.844 RESID 34 (A): C 179.620 179.620 179.180 0.440 RESID 34 (A): CA 56.070 56.070 55.229 0.841 RESID 34 (A): CB 18.100 18.100 18.792 -0.692 RESID 35 (N): N 118.200 118.200 117.378 0.822 RESID 35 (N): C 179.560 179.560 177.993 1.567 RESID 35 (N): CA 57.040 57.040 56.167 0.873 RESID 35 (N): CB 39.250 39.250 38.618 0.632 RESID 36 (D): N 121.080 121.080 121.157 -0.077 RESID 36 (D): C 176.180 176.180 176.826 -0.646 RESID 36 (D): CA 55.910 55.910 56.194 -0.284 RESID 36 (D): CB 38.310 38.310 40.266 -1.956 RESID 37 (N): N 115.040 115.040 114.880 0.160 RESID 37 (N): C 174.280 174.280 175.442 -1.162 RESID 37 (N): CA 53.510 53.510 51.969 1.541 RESID 37 (N): CB 40.350 40.350 38.709 1.641 RESID 38 (G): N 108.350 108.350 106.828 1.522 RESID 38 (G): C 174.030 174.030 174.311 -0.281 RESID 38 (G): CA 46.800 46.800 45.222 1.578 RESID 39 (V): N 121.790 121.790 121.492 0.298 RESID 39 (V): C 175.200 175.200 174.321 0.879 RESID 39 (V): CA 61.720 61.720 62.509 -0.789 RESID 39 (V): CB 31.940 31.940 32.207 -0.267 RESID 40 (D): N 131.050 131.050 126.440 4.610 RESID 40 (D): C 174.890 174.890 175.079 -0.189 RESID 40 (D): CA 52.770 52.770 53.091 -0.321 RESID 40 (D): CB 41.710 41.710 42.774 -1.064 RESID 41 (G): N 108.100 108.100 109.870 -1.770 RESID 41 (G): C 172.810 172.810 173.259 -0.449 RESID 41 (G): CA 45.100 45.100 44.700 0.399 RESID 42 (E): N 119.020 119.020 120.945 -1.925 RESID 42 (E): C 177.940 177.940 175.557 2.383 RESID 42 (E): CA 55.100 55.100 55.751 -0.651 RESID 42 (E): CB 31.480 31.480 32.077 -0.597 RESID 43 (W): N 124.950 124.950 123.540 1.410 RESID 43 (W): C 177.420 177.420 177.056 0.364 RESID 43 (W): CA 57.460 57.460 56.250 1.210 RESID 43 (W): CB 33.810 33.810 31.951 1.859 RESID 44 (T): N 109.210 109.210 116.920 -7.710 RESID 44 (T): C 174.030 174.030 172.092 1.938 RESID 44 (T): CA 60.940 60.940 60.598 0.342 RESID 44 (T): CB 73.090 73.090 70.575 2.515 RESID 45 (Y): N 118.610 118.610 124.724 -6.114 RESID 45 (Y): C 171.910 171.910 173.503 -1.593 RESID 45 (Y): CA 57.840 57.840 56.577 1.264 RESID 45 (Y): CB 42.620 42.620 41.937 0.683 RESID 46 (D): N 126.340 126.340 125.693 0.647 RESID 46 (D): C 176.300 176.300 175.154 1.146 RESID 46 (D): CA 50.890 50.890 51.263 -0.373 RESID 46 (D): CB 42.600 42.600 43.111 -0.511 RESID 47 (D): N 123.390 123.390 125.635 -2.245 RESID 47 (D): C 177.510 177.510 176.719 0.791 RESID 47 (D): CA 54.640 54.640 55.030 -0.390 RESID 47 (D): CB 43.000 43.000 40.439 2.561 RESID 48 (A): N 118.980 118.980 121.343 -2.363 RESID 48 (A): C 179.700 179.700 178.511 1.189 RESID 48 (A): CA 53.990 53.990 53.881 0.109 RESID 48 (A): CB 19.000 19.000 19.193 -0.193 RESID 49 (T): N 104.230 104.230 108.097 -3.867 RESID 49 (T): C 175.840 175.840 174.944 0.896 RESID 49 (T): CA 60.270 60.270 61.109 -0.839 RESID 49 (T): CB 69.900 69.900 70.302 -0.402 RESID 50 (K): N 119.710 119.710 118.160 1.550 RESID 50 (K): C 175.470 175.470 174.985 0.485 RESID 50 (K): CA 55.590 55.590 57.225 -1.635 RESID 50 (K): CB 28.030 28.030 29.368 -1.338 RESID 51 (T): N 112.000 112.000 114.173 -2.173 RESID 51 (T): C 174.440 174.440 173.317 1.123 RESID 51 (T): CA 62.470 62.470 62.119 0.351 RESID 51 (T): CB 71.710 71.710 71.231 0.479 RESID 52 (F): N 130.280 130.280 126.610 3.670 RESID 52 (F): C 175.810 175.810 175.168 0.642 RESID 52 (F): CA 56.580 56.580 56.746 -0.166 RESID 52 (F): CB 43.060 43.060 42.560 0.500 RESID 53 (T): N 112.210 112.210 114.489 -2.279 RESID 53 (T): C 172.250 172.250 172.478 -0.228 RESID 53 (T): CA 60.390 60.390 60.357 0.033 RESID 53 (T): CB 71.890 71.890 72.007 -0.117 RESID 54 (V): N 118.430 118.430 123.099 -4.669 RESID 54 (V): C 172.620 172.620 173.315 -0.695 RESID 54 (V): CA 58.480 58.480 59.032 -0.552 RESID 54 (V): CB 32.720 32.720 34.587 -1.867 RESID 55 (T): N 124.100 124.100 124.489 -0.389 RESID 55 (T): C 174.170 174.170 173.656 0.514 RESID 55 (T): CA 61.320 61.320 61.345 -0.025 RESID 55 (T): CB 72.090 72.090 70.833 1.257 N HA C CA CB H RESID 3 (Y): -0.311 ----- 0.108 0.393 0.686 ----- RESID 4 (K): 2.141 ----- -0.731 0.046 -1.103 ----- RESID 5 (L): 1.493 ----- 0.202 0.308 -2.730 ----- RESID 6 (I): 1.003 ----- 0.912 1.369 -0.588 ----- RESID 7 (L): -0.971 ----- -0.875 0.455 -0.547 ----- RESID 8 (N): 2.942 ----- 1.708 -1.142 0.224 ----- RESID 9 (G): 1.222 ----- -1.189 1.084 ----- ----- RESID 10 (K): 0.254 ----- 2.307 0.221 0.890 ----- RESID 11 (T): -2.010 ----- -0.647 0.333 -0.725 ----- RESID 12 (L): 4.917 ----- -0.459 -0.106 -1.021 ----- RESID 13 (K): -1.138 ----- -0.026 -1.785 2.459 ----- RESID 14 (G): -5.976 ----- -0.821 -0.094 ----- ----- RESID 15 (E): 0.110 ----- -0.812 -1.638 -0.241 ----- RESID 16 (T): -1.512 ----- -0.262 -1.452 -0.272 ----- RESID 17 (T): -2.904 ----- 1.053 -0.569 1.960 ----- RESID 18 (T): -4.420 ----- -0.785 -0.314 0.534 ----- RESID 19 (E): -0.184 ----- 0.614 -0.630 -1.130 ----- RESID 20 (A): -2.828 ----- 1.380 -0.570 2.072 ----- RESID 21 (V): -2.290 ----- 0.429 -1.596 -0.056 ----- RESID 22 (D): 1.750 ----- -0.742 -0.393 0.366 ----- RESID 23 (A): 1.025 ----- 1.032 -0.336 -0.139 ----- RESID 24 (A): -0.089 ----- 2.176 -0.141 0.253 ----- RESID 25 (T): 2.912 ----- -0.132 1.784 -0.970 ----- RESID 26 (A): -0.292 ----- -1.066 0.352 0.197 ----- RESID 27 (E): -0.609 ----- -0.510 0.044 0.184 ----- RESID 28 (K): -1.610 ----- 0.150 1.545 0.628 ----- RESID 29 (V): -0.906 ----- 1.121 0.178 0.733 ----- RESID 30 (F): -0.204 ----- 1.281 -4.238 -0.565 ----- RESID 31 (K): 1.432 ----- 0.976 0.463 0.063 ----- RESID 32 (Q): 1.267 ----- -0.412 -0.258 0.363 ----- RESID 33 (Y): -0.255 ----- 1.655 0.289 -1.330 ----- RESID 34 (A): 2.844 ----- 0.440 0.841 -0.692 ----- RESID 35 (N): 0.822 ----- 1.567 0.873 0.632 ----- RESID 36 (D): -0.077 ----- -0.646 -0.284 -1.956 ----- RESID 37 (N): 0.160 ----- -1.162 1.541 1.641 ----- RESID 38 (G): 1.522 ----- -0.281 1.578 ----- ----- RESID 39 (V): 0.298 ----- 0.879 -0.789 -0.267 ----- RESID 40 (D): 4.610 ----- -0.189 -0.321 -1.064 ----- RESID 41 (G): -1.770 ----- -0.449 0.399 ----- ----- RESID 42 (E): -1.925 ----- 2.383 -0.651 -0.597 ----- RESID 43 (W): 1.410 ----- 0.364 1.210 1.859 ----- RESID 44 (T): -7.710 ----- 1.938 0.342 2.515 ----- RESID 45 (Y): -6.114 ----- -1.593 1.264 0.683 ----- RESID 46 (D): 0.647 ----- 1.146 -0.373 -0.511 ----- RESID 47 (D): -2.245 ----- 0.791 -0.390 2.561 ----- RESID 48 (A): -2.363 ----- 1.189 0.109 -0.193 ----- RESID 49 (T): -3.867 ----- 0.896 -0.839 -0.402 ----- RESID 50 (K): 1.550 ----- 0.485 -1.635 -1.338 ----- RESID 51 (T): -2.173 ----- 1.123 0.351 0.479 ----- RESID 52 (F): 3.670 ----- 0.642 -0.166 0.500 ----- RESID 53 (T): -2.279 ----- -0.228 0.033 -0.117 ----- RESID 54 (V): -4.669 ----- -0.695 -0.552 -1.867 ----- RESID 55 (T): -0.389 ----- 0.514 -0.025 1.257 ----- DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 54 Average Difference: 0.407 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 54 Average Difference: -0.316 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 54 Average Difference: 0.051 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 50 Average Difference: -0.066 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.240 125.240 123.356 1.884 RESID 2 (Q): C 175.080 175.080 174.189 0.891 RESID 2 (Q): CA 55.880 55.880 54.906 0.974 RESID 2 (Q): CB 30.450 30.450 30.524 -0.074 RESID 3 (Y): N 123.340 123.340 125.268 -1.928 RESID 3 (Y): C 174.980 174.980 174.897 0.083 RESID 3 (Y): CA 57.010 57.010 56.447 0.563 RESID 3 (Y): CB 43.670 43.670 43.175 0.495 RESID 4 (K): N 122.670 122.670 120.526 2.144 RESID 4 (K): C 173.310 173.310 174.005 -0.695 RESID 4 (K): CA 54.880 54.880 54.858 0.023 RESID 4 (K): CB 36.250 36.250 37.362 -1.112 RESID 5 (L): N 126.980 126.980 125.328 1.652 RESID 5 (L): C 174.800 174.800 174.403 0.397 RESID 5 (L): CA 52.970 52.970 52.857 0.113 RESID 5 (L): CB 42.540 42.540 45.291 -2.751 RESID 6 (I): N 126.260 126.260 126.682 -0.422 RESID 6 (I): C 175.310 175.310 174.345 0.965 RESID 6 (I): CA 59.970 59.970 59.046 0.924 RESID 6 (I): CB 37.850 37.850 39.152 -1.302 RESID 7 (L): N 127.080 127.080 126.674 0.406 RESID 7 (L): C 175.120 175.120 175.705 -0.585 RESID 7 (L): CA 54.660 54.660 52.508 2.152 RESID 7 (L): CB 42.900 42.900 41.820 1.080 RESID 8 (N): N 125.110 125.110 121.978 3.132 RESID 8 (N): C 176.430 176.430 175.139 1.291 RESID 8 (N): CA 50.720 50.720 51.656 -0.936 RESID 8 (N): CB 38.370 38.370 39.219 -0.849 RESID 9 (G): N 109.620 109.620 108.423 1.197 RESID 9 (G): C 173.220 173.220 173.979 -0.759 RESID 9 (G): CA 44.580 44.580 43.937 0.644 RESID 10 (K): N 121.070 121.070 121.489 -0.419 RESID 10 (K): C 179.170 179.170 177.252 1.918 RESID 10 (K): CA 59.270 59.270 58.588 0.682 RESID 10 (K): CB 32.850 32.850 32.092 0.758 RESID 11 (T): N 106.400 106.400 109.195 -2.795 RESID 11 (T): C 173.420 173.420 174.414 -0.994 RESID 11 (T): CA 61.910 61.910 61.946 -0.036 RESID 11 (T): CB 69.490 69.490 70.558 -1.067 RESID 12 (L): N 127.760 127.760 122.946 4.814 RESID 12 (L): C 173.850 173.850 174.217 -0.367 RESID 12 (L): CA 54.430 54.430 54.599 -0.169 RESID 12 (L): CB 43.070 43.070 44.017 -0.947 RESID 13 (K): N 123.250 123.250 124.710 -1.460 RESID 13 (K): C 175.830 175.830 176.139 -0.309 RESID 13 (K): CA 53.340 53.340 54.672 -1.332 RESID 13 (K): CB 38.830 38.830 36.417 2.413 RESID 14 (G): N 105.610 105.610 112.243 -6.633 RESID 14 (G): C 171.370 171.370 172.338 -0.968 RESID 14 (G): CA 44.890 44.890 45.057 -0.167 RESID 15 (E): N 121.070 121.070 120.854 0.216 RESID 15 (E): C 174.110 174.110 175.170 -1.060 RESID 15 (E): CA 53.890 53.890 55.607 -1.717 RESID 15 (E): CB 34.160 34.160 34.524 -0.364 RESID 16 (T): N 115.180 115.180 116.352 -1.172 RESID 16 (T): C 172.040 172.040 172.425 -0.385 RESID 16 (T): CA 60.120 60.120 61.854 -1.734 RESID 16 (T): CB 70.510 70.510 71.659 -1.149 RESID 17 (T): N 116.050 116.050 119.745 -3.695 RESID 17 (T): C 174.250 174.250 173.241 1.009 RESID 17 (T): CA 60.320 60.320 60.233 0.087 RESID 17 (T): CB 72.640 72.640 70.431 2.209 RESID 18 (T): N 116.260 116.260 119.808 -3.548 RESID 18 (T): C 171.270 171.270 172.153 -0.883 RESID 18 (T): CA 61.310 61.310 61.107 0.203 RESID 18 (T): CB 70.840 70.840 70.761 0.079 RESID 19 (E): N 125.350 125.350 125.481 -0.131 RESID 19 (E): C 175.900 175.900 175.279 0.621 RESID 19 (E): CA 54.330 54.330 54.971 -0.641 RESID 19 (E): CB 30.560 30.560 31.563 -1.003 RESID 20 (A): N 125.880 125.880 128.884 -3.004 RESID 20 (A): C 177.790 177.790 176.038 1.752 RESID 20 (A): CA 50.690 50.690 50.702 -0.012 RESID 20 (A): CB 23.670 23.670 21.682 1.988 RESID 21 (V): N 116.280 116.280 119.529 -3.249 RESID 21 (V): C 175.100 175.100 175.338 -0.238 RESID 21 (V): CA 63.470 63.470 64.267 -0.797 RESID 21 (V): CB 31.960 31.960 32.421 -0.461 RESID 22 (D): N 115.520 115.520 115.764 -0.244 RESID 22 (D): C 175.080 175.080 175.661 -0.581 RESID 22 (D): CA 52.530 52.530 52.487 0.043 RESID 22 (D): CB 42.300 42.300 41.971 0.329 RESID 23 (A): N 122.820 122.820 121.725 1.095 RESID 23 (A): C 179.730 179.730 178.711 1.019 RESID 23 (A): CA 54.550 54.550 54.908 -0.358 RESID 23 (A): CB 18.200 18.200 18.339 -0.139 RESID 24 (A): N 120.750 120.750 120.685 0.065 RESID 24 (A): C 181.530 181.530 179.184 2.346 RESID 24 (A): CA 54.540 54.540 54.693 -0.153 RESID 24 (A): CB 18.200 18.200 18.065 0.135 RESID 25 (T): N 117.370 117.370 112.879 4.491 RESID 25 (T): C 175.920 175.920 175.991 -0.071 RESID 25 (T): CA 67.230 67.230 64.594 2.636 RESID 25 (T): CB 67.820 67.820 68.588 -0.768 RESID 26 (A): N 123.990 123.990 124.718 -0.728 RESID 26 (A): C 177.280 177.280 178.509 -1.229 RESID 26 (A): CA 55.020 55.020 54.648 0.372 RESID 26 (A): CB 17.550 17.550 17.407 0.143 RESID 27 (E): N 116.350 116.350 117.010 -0.660 RESID 27 (E): C 177.820 177.820 178.363 -0.543 RESID 27 (E): CA 59.090 59.090 59.056 0.034 RESID 27 (E): CB 29.060 29.060 28.849 0.211 RESID 28 (K): N 117.380 117.380 119.055 -1.675 RESID 28 (K): C 179.240 179.240 179.107 0.133 RESID 28 (K): CA 60.190 60.190 58.663 1.527 RESID 28 (K): CB 32.790 32.790 32.164 0.626 RESID 29 (V): N 119.340 119.340 120.325 -0.985 RESID 29 (V): C 178.980 178.980 177.858 1.122 RESID 29 (V): CA 66.310 66.310 66.177 0.133 RESID 29 (V): CB 31.920 31.920 31.197 0.723 RESID 30 (F): N 118.680 118.680 118.909 -0.229 RESID 30 (F): C 179.090 179.090 177.840 1.250 RESID 30 (F): CA 57.540 57.540 61.497 -3.957 RESID 30 (F): CB 37.490 37.490 37.976 -0.486 RESID 31 (K): N 120.760 120.760 119.371 1.389 RESID 31 (K): C 179.570 179.570 178.599 0.971 RESID 31 (K): CA 60.110 60.110 59.657 0.453 RESID 31 (K): CB 31.610 31.610 31.622 -0.012 RESID 32 (Q): N 121.290 121.290 119.974 1.316 RESID 32 (Q): C 177.580 177.580 177.800 -0.220 RESID 32 (Q): CA 58.920 58.920 59.287 -0.367 RESID 32 (Q): CB 28.970 28.970 28.546 0.424 RESID 33 (Y): N 120.990 120.990 121.244 -0.254 RESID 33 (Y): C 178.820 178.820 177.382 1.438 RESID 33 (Y): CA 61.590 61.590 61.162 0.428 RESID 33 (Y): CB 36.980 36.980 38.167 -1.187 RESID 34 (A): N 122.680 122.680 120.824 1.856 RESID 34 (A): C 179.620 179.620 179.605 0.015 RESID 34 (A): CA 56.070 56.070 55.084 0.986 RESID 34 (A): CB 18.100 18.100 18.298 -0.198 RESID 35 (N): N 118.200 118.200 117.438 0.762 RESID 35 (N): C 179.560 179.560 177.914 1.646 RESID 35 (N): CA 57.040 57.040 56.351 0.689 RESID 35 (N): CB 39.250 39.250 38.634 0.616 RESID 36 (D): N 121.080 121.080 121.352 -0.272 RESID 36 (D): C 176.180 176.180 177.415 -1.235 RESID 36 (D): CA 55.910 55.910 56.431 -0.521 RESID 36 (D): CB 38.310 38.310 40.390 -2.080 RESID 37 (N): N 115.040 115.040 114.903 0.137 RESID 37 (N): C 174.280 174.280 175.307 -1.027 RESID 37 (N): CA 53.510 53.510 52.300 1.210 RESID 37 (N): CB 40.350 40.350 38.304 2.046 RESID 38 (G): N 108.350 108.350 108.396 -0.046 RESID 38 (G): C 174.030 174.030 174.587 -0.557 RESID 38 (G): CA 46.800 46.800 46.034 0.766 RESID 39 (V): N 121.790 121.790 120.364 1.426 RESID 39 (V): C 175.200 175.200 174.831 0.369 RESID 39 (V): CA 61.720 61.720 61.274 0.446 RESID 39 (V): CB 31.940 31.940 31.738 0.202 RESID 40 (D): N 131.050 131.050 127.801 3.249 RESID 40 (D): C 174.890 174.890 174.770 0.120 RESID 40 (D): CA 52.770 52.770 53.291 -0.521 RESID 40 (D): CB 41.710 41.710 43.008 -1.298 RESID 41 (G): N 108.100 108.100 110.073 -1.973 RESID 41 (G): C 172.810 172.810 173.132 -0.322 RESID 41 (G): CA 45.100 45.100 45.060 0.040 RESID 42 (E): N 119.020 119.020 120.508 -1.488 RESID 42 (E): C 177.940 177.940 175.640 2.300 RESID 42 (E): CA 55.100 55.100 55.395 -0.295 RESID 42 (E): CB 31.480 31.480 32.174 -0.694 RESID 43 (W): N 124.950 124.950 123.034 1.916 RESID 43 (W): C 177.420 177.420 177.104 0.316 RESID 43 (W): CA 57.460 57.460 56.285 1.175 RESID 43 (W): CB 33.810 33.810 32.084 1.726 RESID 44 (T): N 109.210 109.210 116.358 -7.148 RESID 44 (T): C 174.030 174.030 172.180 1.850 RESID 44 (T): CA 60.940 60.940 60.813 0.127 RESID 44 (T): CB 73.090 73.090 70.358 2.732 RESID 45 (Y): N 118.610 118.610 124.266 -5.656 RESID 45 (Y): C 171.910 171.910 173.324 -1.414 RESID 45 (Y): CA 57.840 57.840 56.836 1.004 RESID 45 (Y): CB 42.620 42.620 41.881 0.739 RESID 46 (D): N 126.340 126.340 126.129 0.211 RESID 46 (D): C 176.300 176.300 174.398 1.902 RESID 46 (D): CA 50.890 50.890 51.805 -0.915 RESID 46 (D): CB 42.600 42.600 43.317 -0.717 RESID 47 (D): N 123.390 123.390 127.005 -3.615 RESID 47 (D): C 177.510 177.510 176.718 0.792 RESID 47 (D): CA 54.640 54.640 55.104 -0.464 RESID 47 (D): CB 43.000 43.000 41.301 1.699 RESID 48 (A): N 118.980 118.980 120.504 -1.524 RESID 48 (A): C 179.700 179.700 178.668 1.032 RESID 48 (A): CA 53.990 53.990 54.007 -0.017 RESID 48 (A): CB 19.000 19.000 19.022 -0.022 RESID 49 (T): N 104.230 104.230 106.866 -2.636 RESID 49 (T): C 175.840 175.840 174.319 1.521 RESID 49 (T): CA 60.270 60.270 61.829 -1.559 RESID 49 (T): CB 69.900 69.900 70.593 -0.693 RESID 50 (K): N 119.710 119.710 118.328 1.382 RESID 50 (K): C 175.470 175.470 174.754 0.716 RESID 50 (K): CA 55.590 55.590 57.091 -1.501 RESID 50 (K): CB 28.030 28.030 28.981 -0.951 RESID 51 (T): N 112.000 112.000 114.611 -2.611 RESID 51 (T): C 174.440 174.440 173.521 0.919 RESID 51 (T): CA 62.470 62.470 62.082 0.388 RESID 51 (T): CB 71.710 71.710 71.201 0.509 RESID 52 (F): N 130.280 130.280 126.367 3.913 RESID 52 (F): C 175.810 175.810 175.225 0.585 RESID 52 (F): CA 56.580 56.580 56.800 -0.219 RESID 52 (F): CB 43.060 43.060 42.938 0.122 RESID 53 (T): N 112.210 112.210 113.711 -1.501 RESID 53 (T): C 172.250 172.250 172.550 -0.300 RESID 53 (T): CA 60.390 60.390 60.444 -0.054 RESID 53 (T): CB 71.890 71.890 72.106 -0.216 RESID 54 (V): N 118.430 118.430 122.733 -4.303 RESID 54 (V): C 172.620 172.620 173.210 -0.590 RESID 54 (V): CA 58.480 58.480 58.796 -0.316 RESID 54 (V): CB 32.720 32.720 33.746 -1.026 RESID 55 (T): N 124.100 124.100 123.972 0.128 RESID 55 (T): C 174.170 174.170 173.691 0.479 RESID 55 (T): CA 61.320 61.320 61.541 -0.221 RESID 55 (T): CB 72.090 72.090 71.057 1.033 N HA C CA CB H RESID 3 (Y): -1.928 ----- 0.083 0.563 0.495 ----- RESID 4 (K): 2.144 ----- -0.695 0.023 -1.112 ----- RESID 5 (L): 1.652 ----- 0.397 0.113 -2.751 ----- RESID 6 (I): -0.422 ----- 0.965 0.924 -1.302 ----- RESID 7 (L): 0.406 ----- -0.585 2.152 1.080 ----- RESID 8 (N): 3.132 ----- 1.291 -0.936 -0.849 ----- RESID 9 (G): 1.197 ----- -0.759 0.644 ----- ----- RESID 10 (K): -0.419 ----- 1.918 0.682 0.758 ----- RESID 11 (T): -2.795 ----- -0.994 -0.036 -1.067 ----- RESID 12 (L): 4.814 ----- -0.367 -0.169 -0.947 ----- RESID 13 (K): -1.460 ----- -0.309 -1.332 2.413 ----- RESID 14 (G): -6.633 ----- -0.968 -0.167 ----- ----- RESID 15 (E): 0.216 ----- -1.060 -1.717 -0.364 ----- RESID 16 (T): -1.172 ----- -0.385 -1.734 -1.149 ----- RESID 17 (T): -3.695 ----- 1.009 0.087 2.209 ----- RESID 18 (T): -3.548 ----- -0.883 0.203 0.079 ----- RESID 19 (E): -0.131 ----- 0.621 -0.641 -1.003 ----- RESID 20 (A): -3.004 ----- 1.752 -0.012 1.988 ----- RESID 21 (V): -3.249 ----- -0.238 -0.797 -0.461 ----- RESID 22 (D): -0.244 ----- -0.581 0.043 0.329 ----- RESID 23 (A): 1.095 ----- 1.019 -0.358 -0.139 ----- RESID 24 (A): 0.065 ----- 2.346 -0.153 0.135 ----- RESID 25 (T): 4.491 ----- -0.071 2.636 -0.768 ----- RESID 26 (A): -0.728 ----- -1.229 0.372 0.143 ----- RESID 27 (E): -0.660 ----- -0.543 0.034 0.211 ----- RESID 28 (K): -1.675 ----- 0.133 1.527 0.626 ----- RESID 29 (V): -0.985 ----- 1.122 0.133 0.723 ----- RESID 30 (F): -0.229 ----- 1.250 -3.957 -0.486 ----- RESID 31 (K): 1.389 ----- 0.971 0.453 -0.012 ----- RESID 32 (Q): 1.316 ----- -0.220 -0.367 0.424 ----- RESID 33 (Y): -0.254 ----- 1.438 0.428 -1.187 ----- RESID 34 (A): 1.856 ----- 0.015 0.986 -0.198 ----- RESID 35 (N): 0.762 ----- 1.646 0.689 0.616 ----- RESID 36 (D): -0.272 ----- -1.235 -0.521 -2.080 ----- RESID 37 (N): 0.137 ----- -1.027 1.210 2.046 ----- RESID 38 (G): -0.046 ----- -0.557 0.766 ----- ----- RESID 39 (V): 1.426 ----- 0.369 0.446 0.202 ----- RESID 40 (D): 3.249 ----- 0.120 -0.521 -1.298 ----- RESID 41 (G): -1.973 ----- -0.322 0.040 ----- ----- RESID 42 (E): -1.488 ----- 2.300 -0.295 -0.694 ----- RESID 43 (W): 1.916 ----- 0.316 1.175 1.726 ----- RESID 44 (T): -7.148 ----- 1.850 0.127 2.732 ----- RESID 45 (Y): -5.656 ----- -1.414 1.004 0.739 ----- RESID 46 (D): 0.211 ----- 1.902 -0.915 -0.717 ----- RESID 47 (D): -3.615 ----- 0.792 -0.464 1.699 ----- RESID 48 (A): -1.524 ----- 1.032 -0.017 -0.022 ----- RESID 49 (T): -2.636 ----- 1.521 -1.559 -0.693 ----- RESID 50 (K): 1.382 ----- 0.716 -1.501 -0.951 ----- RESID 51 (T): -2.611 ----- 0.919 0.388 0.509 ----- RESID 52 (F): 3.913 ----- 0.585 -0.219 0.122 ----- RESID 53 (T): -1.501 ----- -0.300 -0.054 -0.216 ----- RESID 54 (V): -4.303 ----- -0.590 -0.316 -1.026 ----- RESID 55 (T): 0.128 ----- 0.479 -0.221 1.033 ----- DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 54 Average Difference: 0.504 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 54 Average Difference: -0.304 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 54 Average Difference: 0.003 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 50 Average Difference: -0.029 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm