For BMRB entry 18952: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.193 0.607 RESID 2 (E): H 9.240 9.240 8.733 0.507 RESID 3 (K): N 120.200 120.200 120.005 0.195 RESID 3 (K): H 8.270 8.270 8.381 -0.111 RESID 4 (V): N 117.600 117.600 120.423 -2.823 RESID 4 (V): H 7.750 7.750 7.893 -0.143 RESID 5 (Q): N 120.800 120.800 119.168 1.632 RESID 5 (Q): H 8.190 8.190 8.495 -0.305 RESID 6 (Y): N 119.300 119.300 122.157 -2.857 RESID 6 (Y): H 8.020 8.020 8.422 -0.402 RESID 7 (L): N 120.400 120.400 119.826 0.574 RESID 7 (L): H 8.110 8.110 8.557 -0.447 RESID 8 (T): N 111.200 111.200 116.326 -5.126 RESID 8 (T): H 7.890 7.890 8.464 -0.574 RESID 9 (R): N 120.700 120.700 121.629 -0.929 RESID 9 (R): H 8.220 8.220 8.199 0.021 RESID 10 (S): N 114.500 114.500 115.170 -0.670 RESID 10 (S): H 7.990 7.990 8.150 -0.160 RESID 11 (A): N 124.000 124.000 124.857 -0.857 RESID 11 (A): H 8.060 8.060 8.150 -0.090 RESID 12 (I): N 115.900 115.900 118.800 -2.900 RESID 12 (I): H 7.780 7.780 7.994 -0.214 RESID 13 (R): N 121.100 121.100 119.874 1.226 RESID 13 (R): H 7.910 7.910 8.164 -0.254 RESID 14 (R): N 120.270 120.270 118.598 1.672 RESID 14 (R): H 8.060 8.060 7.989 0.071 RESID 18 (I): N 122.100 122.100 125.083 -2.983 RESID 18 (I): H 7.720 7.720 8.411 -0.691 RESID 19 (E): N 124.800 124.800 125.610 -0.810 RESID 19 (E): H 8.250 8.250 8.411 -0.161 RESID 20 (M): N 122.700 122.700 121.084 1.616 RESID 20 (M): H 8.480 8.480 8.696 -0.216 RESID 22 (Q): N 121.600 121.600 117.866 3.734 RESID 22 (Q): H 8.710 8.710 8.493 0.217 RESID 23 (Q): N 119.000 119.000 117.736 1.264 RESID 23 (Q): H 8.620 8.620 8.295 0.325 RESID 24 (A): N 122.400 122.400 124.304 -1.904 RESID 24 (A): H 7.840 7.840 7.519 0.321 RESID 26 (Q): N 118.340 118.340 118.314 0.026 RESID 26 (Q): H 8.780 8.780 8.018 0.762 RESID 27 (N): N 117.920 117.920 118.801 -0.881 RESID 27 (N): H 8.000 8.000 7.962 0.038 RESID 28 (L): N 121.400 121.400 120.075 1.325 RESID 28 (L): H 8.210 8.210 8.341 -0.131 RESID 29 (Q): N 117.930 117.930 119.295 -1.365 RESID 29 (Q): H 8.130 8.130 7.892 0.238 RESID 30 (N): N 117.040 117.040 119.324 -2.284 RESID 30 (N): H 8.100 8.100 8.198 -0.098 RESID 31 (L): N 121.200 121.200 120.918 0.282 RESID 31 (L): H 8.060 8.060 7.955 0.105 RESID 32 (F): N 118.310 118.310 117.349 0.961 RESID 32 (F): H 8.450 8.450 7.711 0.739 RESID 33 (I): N 119.700 119.700 119.907 -0.207 RESID 33 (I): H 8.420 8.420 8.806 -0.386 RESID 34 (N): N 117.580 117.580 118.167 -0.587 RESID 34 (N): H 8.030 8.030 8.014 0.016 RESID 35 (F): N 119.400 119.400 121.383 -1.983 RESID 35 (F): H 8.570 8.570 7.808 0.762 RESID 36 (C): N 116.680 116.680 118.547 -1.867 RESID 36 (C): H 8.160 8.160 8.010 0.150 RESID 37 (L): N 118.190 118.190 121.087 -2.897 RESID 37 (L): H 8.170 8.170 8.475 -0.305 RESID 38 (I): N 119.700 119.700 119.241 0.459 RESID 38 (I): H 8.390 8.390 8.501 -0.111 RESID 39 (L): N 119.400 119.400 120.076 -0.676 RESID 39 (L): H 7.990 7.990 7.599 0.391 RESID 40 (I): N 119.250 119.250 119.719 -0.469 RESID 40 (I): H 8.140 8.140 8.204 -0.064 RESID 41 (C): N 117.800 117.800 118.715 -0.915 RESID 41 (C): H 7.980 7.980 8.522 -0.542 RESID 42 (L): N 117.900 117.900 119.985 -2.085 RESID 42 (L): H 8.290 8.290 8.209 0.081 RESID 43 (L): N 119.700 119.700 119.995 -0.295 RESID 43 (L): H 8.390 8.390 7.990 0.400 RESID 44 (L): N 117.800 117.800 120.536 -2.736 RESID 44 (L): H 8.180 8.180 8.093 0.087 RESID 45 (I): N 117.690 117.690 120.604 -2.914 RESID 45 (I): H 8.170 8.170 8.022 0.148 RESID 46 (C): N 117.020 117.020 118.367 -1.347 RESID 46 (C): H 8.150 8.150 7.711 0.439 RESID 47 (I): N 117.300 117.300 121.035 -3.735 RESID 47 (I): H 8.230 8.230 7.610 0.620 RESID 48 (I): N 117.690 117.690 120.642 -2.952 RESID 48 (I): H 8.200 8.200 8.404 -0.204 RESID 49 (V): N 115.700 115.700 120.298 -4.598 RESID 49 (V): H 8.340 8.340 8.387 -0.047 RESID 50 (M): N 115.500 115.500 118.062 -2.562 RESID 50 (M): H 7.920 7.920 8.051 -0.131 RESID 51 (L): N 118.100 118.100 119.481 -1.381 RESID 51 (L): H 7.880 7.880 8.033 -0.153 N HA C CA CB H RESID 2 (E): 0.607 ----- ----- ----- ----- 0.507 RESID 3 (K): 0.195 ----- ----- ----- ----- -0.111 RESID 4 (V): -2.823 ----- ----- ----- ----- -0.143 RESID 5 (Q): 1.632 ----- ----- ----- ----- -0.305 RESID 6 (Y): -2.857 ----- ----- ----- ----- -0.402 RESID 7 (L): 0.574 ----- ----- ----- ----- -0.447 RESID 8 (T): -5.126 ----- ----- ----- ----- -0.574 RESID 9 (R): -0.929 ----- ----- ----- ----- 0.021 RESID 10 (S): -0.670 ----- ----- ----- ----- -0.160 RESID 11 (A): -0.857 ----- ----- ----- ----- -0.090 RESID 12 (I): -2.900 ----- ----- ----- ----- -0.214 RESID 13 (R): 1.226 ----- ----- ----- ----- -0.254 RESID 14 (R): 1.672 ----- ----- ----- ----- 0.071 RESID 18 (I): -2.983 ----- ----- ----- ----- -0.691 RESID 19 (E): -0.810 ----- ----- ----- ----- -0.161 RESID 20 (M): 1.616 ----- ----- ----- ----- -0.216 RESID 22 (Q): 3.734 ----- ----- ----- ----- 0.217 RESID 23 (Q): 1.264 ----- ----- ----- ----- 0.325 RESID 24 (A): -1.904 ----- ----- ----- ----- 0.321 RESID 26 (Q): 0.026 ----- ----- ----- ----- 0.762 RESID 27 (N): -0.881 ----- ----- ----- ----- 0.038 RESID 28 (L): 1.325 ----- ----- ----- ----- -0.131 RESID 29 (Q): -1.365 ----- ----- ----- ----- 0.238 RESID 30 (N): -2.284 ----- ----- ----- ----- -0.098 RESID 31 (L): 0.282 ----- ----- ----- ----- 0.105 RESID 32 (F): 0.961 ----- ----- ----- ----- 0.739 RESID 33 (I): -0.207 ----- ----- ----- ----- -0.386 RESID 34 (N): -0.587 ----- ----- ----- ----- 0.016 RESID 35 (F): -1.983 ----- ----- ----- ----- 0.762 RESID 36 (C): -1.867 ----- ----- ----- ----- 0.150 RESID 37 (L): -2.897 ----- ----- ----- ----- -0.305 RESID 38 (I): 0.459 ----- ----- ----- ----- -0.111 RESID 39 (L): -0.676 ----- ----- ----- ----- 0.391 RESID 40 (I): -0.469 ----- ----- ----- ----- -0.064 RESID 41 (C): -0.915 ----- ----- ----- ----- -0.542 RESID 42 (L): -2.085 ----- ----- ----- ----- 0.081 RESID 43 (L): -0.295 ----- ----- ----- ----- 0.400 RESID 44 (L): -2.736 ----- ----- ----- ----- 0.087 RESID 45 (I): -2.914 ----- ----- ----- ----- 0.148 RESID 46 (C): -1.347 ----- ----- ----- ----- 0.439 RESID 47 (I): -3.735 ----- ----- ----- ----- 0.620 RESID 48 (I): -2.952 ----- ----- ----- ----- -0.204 RESID 49 (V): -4.598 ----- ----- ----- ----- -0.047 RESID 50 (M): -2.562 ----- ----- ----- ----- -0.131 RESID 51 (L): -1.381 ----- ----- ----- ----- -0.153 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 45 Average Difference: 1.000 +/- 1.846 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 45 Average Difference: -0.011 +/- 0.351 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.240 0.560 RESID 2 (E): H 9.240 9.240 8.730 0.510 RESID 3 (K): N 120.200 120.200 119.255 0.945 RESID 3 (K): H 8.270 8.270 8.372 -0.102 RESID 4 (V): N 117.600 117.600 120.393 -2.793 RESID 4 (V): H 7.750 7.750 7.898 -0.148 RESID 5 (Q): N 120.800 120.800 119.166 1.634 RESID 5 (Q): H 8.190 8.190 8.542 -0.352 RESID 6 (Y): N 119.300 119.300 122.501 -3.201 RESID 6 (Y): H 8.020 8.020 8.395 -0.375 RESID 7 (L): N 120.400 120.400 119.711 0.689 RESID 7 (L): H 8.110 8.110 8.440 -0.330 RESID 8 (T): N 111.200 111.200 116.006 -4.806 RESID 8 (T): H 7.890 7.890 8.289 -0.399 RESID 9 (R): N 120.700 120.700 121.630 -0.930 RESID 9 (R): H 8.220 8.220 8.280 -0.060 RESID 10 (S): N 114.500 114.500 115.239 -0.739 RESID 10 (S): H 7.990 7.990 8.150 -0.160 RESID 11 (A): N 124.000 124.000 124.676 -0.676 RESID 11 (A): H 8.060 8.060 7.943 0.117 RESID 12 (I): N 115.900 115.900 118.333 -2.433 RESID 12 (I): H 7.780 7.780 8.023 -0.243 RESID 13 (R): N 121.100 121.100 120.316 0.784 RESID 13 (R): H 7.910 7.910 8.194 -0.284 RESID 14 (R): N 120.270 120.270 117.654 2.616 RESID 14 (R): H 8.060 8.060 7.917 0.143 RESID 18 (I): N 122.100 122.100 121.295 0.805 RESID 18 (I): H 7.720 7.720 8.068 -0.348 RESID 19 (E): N 124.800 124.800 126.869 -2.069 RESID 19 (E): H 8.250 8.250 8.763 -0.513 RESID 20 (M): N 122.700 122.700 121.281 1.419 RESID 20 (M): H 8.480 8.480 7.891 0.589 RESID 22 (Q): N 121.600 121.600 124.557 -2.957 RESID 22 (Q): H 8.710 8.710 8.664 0.046 RESID 23 (Q): N 119.000 119.000 118.579 0.421 RESID 23 (Q): H 8.620 8.620 8.273 0.347 RESID 24 (A): N 122.400 122.400 122.784 -0.384 RESID 24 (A): H 7.840 7.840 7.625 0.215 RESID 26 (Q): N 118.340 118.340 117.859 0.481 RESID 26 (Q): H 8.780 8.780 8.207 0.573 RESID 27 (N): N 117.920 117.920 117.060 0.860 RESID 27 (N): H 8.000 8.000 7.845 0.155 RESID 28 (L): N 121.400 121.400 120.789 0.611 RESID 28 (L): H 8.210 8.210 8.239 -0.029 RESID 29 (Q): N 117.930 117.930 118.351 -0.421 RESID 29 (Q): H 8.130 8.130 7.782 0.348 RESID 30 (N): N 117.040 117.040 117.476 -0.436 RESID 30 (N): H 8.100 8.100 7.420 0.680 RESID 31 (L): N 121.200 121.200 121.477 -0.277 RESID 31 (L): H 8.060 8.060 7.183 0.877 RESID 32 (F): N 118.310 118.310 118.024 0.286 RESID 32 (F): H 8.450 8.450 6.945 1.505 RESID 33 (I): N 119.700 119.700 119.582 0.118 RESID 33 (I): H 8.420 8.420 8.519 -0.099 RESID 34 (N): N 117.580 117.580 118.721 -1.141 RESID 34 (N): H 8.030 8.030 8.401 -0.371 RESID 35 (F): N 119.400 119.400 121.994 -2.594 RESID 35 (F): H 8.570 8.570 8.426 0.144 RESID 36 (C): N 116.680 116.680 118.432 -1.752 RESID 36 (C): H 8.160 8.160 7.766 0.394 RESID 37 (L): N 118.190 118.190 120.997 -2.807 RESID 37 (L): H 8.170 8.170 7.905 0.265 RESID 38 (I): N 119.700 119.700 119.485 0.215 RESID 38 (I): H 8.390 8.390 8.579 -0.189 RESID 39 (L): N 119.400 119.400 120.368 -0.968 RESID 39 (L): H 7.990 7.990 7.663 0.327 RESID 40 (I): N 119.250 119.250 119.791 -0.541 RESID 40 (I): H 8.140 8.140 8.273 -0.133 RESID 41 (C): N 117.800 117.800 118.881 -1.081 RESID 41 (C): H 7.980 7.980 8.396 -0.416 RESID 42 (L): N 117.900 117.900 119.997 -2.097 RESID 42 (L): H 8.290 8.290 8.394 -0.104 RESID 43 (L): N 119.700 119.700 119.016 0.684 RESID 43 (L): H 8.390 8.390 7.941 0.449 RESID 44 (L): N 117.800 117.800 121.242 -3.442 RESID 44 (L): H 8.180 8.180 8.067 0.113 RESID 45 (I): N 117.690 117.690 120.245 -2.555 RESID 45 (I): H 8.170 8.170 7.771 0.399 RESID 46 (C): N 117.020 117.020 118.350 -1.330 RESID 46 (C): H 8.150 8.150 7.515 0.635 RESID 47 (I): N 117.300 117.300 121.259 -3.959 RESID 47 (I): H 8.230 8.230 7.926 0.304 RESID 48 (I): N 117.690 117.690 120.373 -2.683 RESID 48 (I): H 8.200 8.200 8.212 -0.012 RESID 49 (V): N 115.700 115.700 120.496 -4.796 RESID 49 (V): H 8.340 8.340 8.315 0.025 RESID 50 (M): N 115.500 115.500 117.568 -2.068 RESID 50 (M): H 7.920 7.920 8.266 -0.346 RESID 51 (L): N 118.100 118.100 119.866 -1.766 RESID 51 (L): H 7.880 7.880 7.698 0.182 N HA C CA CB H RESID 3 (K): 0.945 ----- ----- ----- ----- -0.102 RESID 4 (V): -2.793 ----- ----- ----- ----- -0.148 RESID 5 (Q): 1.634 ----- ----- ----- ----- -0.352 RESID 6 (Y): -3.201 ----- ----- ----- ----- -0.375 RESID 7 (L): 0.689 ----- ----- ----- ----- -0.330 RESID 8 (T): -4.806 ----- ----- ----- ----- -0.399 RESID 9 (R): -0.930 ----- ----- ----- ----- -0.060 RESID 10 (S): -0.739 ----- ----- ----- ----- -0.160 RESID 11 (A): -0.676 ----- ----- ----- ----- 0.117 RESID 12 (I): -2.433 ----- ----- ----- ----- -0.243 RESID 13 (R): 0.784 ----- ----- ----- ----- -0.284 RESID 14 (R): 2.616 ----- ----- ----- ----- 0.143 RESID 18 (I): 0.805 ----- ----- ----- ----- -0.348 RESID 19 (E): -2.069 ----- ----- ----- ----- -0.513 RESID 20 (M): 1.419 ----- ----- ----- ----- 0.589 RESID 22 (Q): -2.957 ----- ----- ----- ----- 0.046 RESID 23 (Q): 0.421 ----- ----- ----- ----- 0.347 RESID 24 (A): -0.384 ----- ----- ----- ----- 0.215 RESID 26 (Q): 0.481 ----- ----- ----- ----- 0.573 RESID 27 (N): 0.860 ----- ----- ----- ----- 0.155 RESID 28 (L): 0.611 ----- ----- ----- ----- -0.029 RESID 29 (Q): -0.421 ----- ----- ----- ----- 0.348 RESID 30 (N): -0.436 ----- ----- ----- ----- 0.680 RESID 31 (L): -0.277 ----- ----- ----- ----- 0.877 RESID 32 (F): 0.286 ----- ----- ----- ----- 1.505 RESID 33 (I): 0.118 ----- ----- ----- ----- -0.099 RESID 34 (N): -1.141 ----- ----- ----- ----- -0.371 RESID 35 (F): -2.594 ----- ----- ----- ----- 0.144 RESID 36 (C): -1.752 ----- ----- ----- ----- 0.394 RESID 37 (L): -2.807 ----- ----- ----- ----- 0.265 RESID 38 (I): 0.215 ----- ----- ----- ----- -0.189 RESID 39 (L): -0.968 ----- ----- ----- ----- 0.327 RESID 40 (I): -0.541 ----- ----- ----- ----- -0.133 RESID 41 (C): -1.081 ----- ----- ----- ----- -0.416 RESID 42 (L): -2.097 ----- ----- ----- ----- -0.104 RESID 43 (L): 0.684 ----- ----- ----- ----- 0.449 RESID 44 (L): -3.442 ----- ----- ----- ----- 0.113 RESID 45 (I): -2.555 ----- ----- ----- ----- 0.399 RESID 46 (C): -1.330 ----- ----- ----- ----- 0.635 RESID 47 (I): -3.959 ----- ----- ----- ----- 0.304 RESID 48 (I): -2.683 ----- ----- ----- ----- -0.012 RESID 49 (V): -4.796 ----- ----- ----- ----- 0.025 RESID 50 (M): -2.068 ----- ----- ----- ----- -0.346 RESID 51 (L): -1.766 ----- ----- ----- ----- 0.182 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 45 Average Difference: 0.991 +/- 1.746 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 45 Average Difference: -0.096 +/- 0.406 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.791 -0.991 RESID 2 (E): H 9.240 9.240 8.926 0.314 RESID 3 (K): N 120.200 120.200 119.910 0.290 RESID 3 (K): H 8.270 8.270 8.362 -0.092 RESID 4 (V): N 117.600 117.600 120.622 -3.022 RESID 4 (V): H 7.750 7.750 7.877 -0.127 RESID 5 (Q): N 120.800 120.800 118.978 1.822 RESID 5 (Q): H 8.190 8.190 8.579 -0.389 RESID 6 (Y): N 119.300 119.300 121.861 -2.561 RESID 6 (Y): H 8.020 8.020 8.273 -0.253 RESID 7 (L): N 120.400 120.400 120.037 0.363 RESID 7 (L): H 8.110 8.110 8.447 -0.337 RESID 8 (T): N 111.200 111.200 115.989 -4.789 RESID 8 (T): H 7.890 7.890 8.580 -0.690 RESID 9 (R): N 120.700 120.700 121.648 -0.948 RESID 9 (R): H 8.220 8.220 8.064 0.156 RESID 10 (S): N 114.500 114.500 115.020 -0.520 RESID 10 (S): H 7.990 7.990 8.125 -0.135 RESID 11 (A): N 124.000 124.000 124.923 -0.923 RESID 11 (A): H 8.060 8.060 8.183 -0.123 RESID 12 (I): N 115.900 115.900 118.567 -2.667 RESID 12 (I): H 7.780 7.780 8.029 -0.249 RESID 13 (R): N 121.100 121.100 119.030 2.070 RESID 13 (R): H 7.910 7.910 7.842 0.068 RESID 14 (R): N 120.270 120.270 118.248 2.022 RESID 14 (R): H 8.060 8.060 7.913 0.147 RESID 18 (I): N 122.100 122.100 119.901 2.199 RESID 18 (I): H 7.720 7.720 8.244 -0.524 RESID 19 (E): N 124.800 124.800 123.348 1.452 RESID 19 (E): H 8.250 8.250 8.504 -0.254 RESID 20 (M): N 122.700 122.700 118.770 3.930 RESID 20 (M): H 8.480 8.480 7.690 0.790 RESID 22 (Q): N 121.600 121.600 114.848 6.752 RESID 22 (Q): H 8.710 8.710 8.382 0.328 RESID 23 (Q): N 119.000 119.000 119.859 -0.859 RESID 23 (Q): H 8.620 8.620 8.030 0.590 RESID 24 (A): N 122.400 122.400 119.680 2.720 RESID 24 (A): H 7.840 7.840 7.495 0.345 RESID 26 (Q): N 118.340 118.340 120.973 -2.633 RESID 26 (Q): H 8.780 8.780 8.872 -0.092 RESID 27 (N): N 117.920 117.920 117.883 0.037 RESID 27 (N): H 8.000 8.000 8.230 -0.230 RESID 28 (L): N 121.400 121.400 119.936 1.464 RESID 28 (L): H 8.210 8.210 8.105 0.105 RESID 29 (Q): N 117.930 117.930 119.173 -1.243 RESID 29 (Q): H 8.130 8.130 8.124 0.006 RESID 30 (N): N 117.040 117.040 118.859 -1.819 RESID 30 (N): H 8.100 8.100 7.566 0.534 RESID 31 (L): N 121.200 121.200 120.948 0.252 RESID 31 (L): H 8.060 8.060 7.148 0.912 RESID 32 (F): N 118.310 118.310 118.199 0.111 RESID 32 (F): H 8.450 8.450 7.338 1.112 RESID 33 (I): N 119.700 119.700 119.705 -0.005 RESID 33 (I): H 8.420 8.420 8.756 -0.336 RESID 34 (N): N 117.580 117.580 118.463 -0.883 RESID 34 (N): H 8.030 8.030 8.279 -0.249 RESID 35 (F): N 119.400 119.400 121.546 -2.146 RESID 35 (F): H 8.570 8.570 8.040 0.530 RESID 36 (C): N 116.680 116.680 118.329 -1.649 RESID 36 (C): H 8.160 8.160 8.084 0.076 RESID 37 (L): N 118.190 118.190 121.481 -3.291 RESID 37 (L): H 8.170 8.170 8.539 -0.369 RESID 38 (I): N 119.700 119.700 119.393 0.307 RESID 38 (I): H 8.390 8.390 8.404 -0.014 RESID 39 (L): N 119.400 119.400 120.202 -0.802 RESID 39 (L): H 7.990 7.990 7.593 0.397 RESID 40 (I): N 119.250 119.250 118.893 0.357 RESID 40 (I): H 8.140 8.140 7.939 0.201 RESID 41 (C): N 117.800 117.800 118.697 -0.897 RESID 41 (C): H 7.980 7.980 8.357 -0.377 RESID 42 (L): N 117.900 117.900 120.011 -2.111 RESID 42 (L): H 8.290 8.290 8.189 0.101 RESID 43 (L): N 119.700 119.700 119.996 -0.296 RESID 43 (L): H 8.390 8.390 8.078 0.312 RESID 44 (L): N 117.800 117.800 120.447 -2.647 RESID 44 (L): H 8.180 8.180 8.304 -0.124 RESID 45 (I): N 117.690 117.690 119.858 -2.168 RESID 45 (I): H 8.170 8.170 7.582 0.588 RESID 46 (C): N 117.020 117.020 118.454 -1.434 RESID 46 (C): H 8.150 8.150 7.619 0.531 RESID 47 (I): N 117.300 117.300 121.277 -3.977 RESID 47 (I): H 8.230 8.230 7.983 0.247 RESID 48 (I): N 117.690 117.690 120.025 -2.335 RESID 48 (I): H 8.200 8.200 7.972 0.228 RESID 49 (V): N 115.700 115.700 119.017 -3.317 RESID 49 (V): H 8.340 8.340 8.115 0.225 RESID 50 (M): N 115.500 115.500 118.075 -2.575 RESID 50 (M): H 7.920 7.920 8.192 -0.272 RESID 51 (L): N 118.100 118.100 119.483 -1.383 RESID 51 (L): H 7.880 7.880 7.791 0.089 N HA C CA CB H RESID 3 (K): 0.290 ----- ----- ----- ----- -0.092 RESID 4 (V): -3.022 ----- ----- ----- ----- -0.127 RESID 5 (Q): 1.822 ----- ----- ----- ----- -0.389 RESID 6 (Y): -2.561 ----- ----- ----- ----- -0.253 RESID 7 (L): 0.363 ----- ----- ----- ----- -0.337 RESID 8 (T): -4.789 ----- ----- ----- ----- -0.690 RESID 9 (R): -0.948 ----- ----- ----- ----- 0.156 RESID 10 (S): -0.520 ----- ----- ----- ----- -0.135 RESID 11 (A): -0.923 ----- ----- ----- ----- -0.123 RESID 12 (I): -2.667 ----- ----- ----- ----- -0.249 RESID 13 (R): 2.070 ----- ----- ----- ----- 0.068 RESID 14 (R): 2.022 ----- ----- ----- ----- 0.147 RESID 18 (I): 2.199 ----- ----- ----- ----- -0.524 RESID 19 (E): 1.452 ----- ----- ----- ----- -0.254 RESID 20 (M): 3.930 ----- ----- ----- ----- 0.790 RESID 22 (Q): 6.752 ----- ----- ----- ----- 0.328 RESID 23 (Q): -0.859 ----- ----- ----- ----- 0.590 RESID 24 (A): 2.720 ----- ----- ----- ----- 0.345 RESID 26 (Q): -2.633 ----- ----- ----- ----- -0.092 RESID 27 (N): 0.037 ----- ----- ----- ----- -0.230 RESID 28 (L): 1.464 ----- ----- ----- ----- 0.105 RESID 29 (Q): -1.243 ----- ----- ----- ----- 0.006 RESID 30 (N): -1.819 ----- ----- ----- ----- 0.534 RESID 31 (L): 0.252 ----- ----- ----- ----- 0.912 RESID 32 (F): 0.111 ----- ----- ----- ----- 1.112 RESID 33 (I): -0.005 ----- ----- ----- ----- -0.336 RESID 34 (N): -0.883 ----- ----- ----- ----- -0.249 RESID 35 (F): -2.146 ----- ----- ----- ----- 0.530 RESID 36 (C): -1.649 ----- ----- ----- ----- 0.076 RESID 37 (L): -3.291 ----- ----- ----- ----- -0.369 RESID 38 (I): 0.307 ----- ----- ----- ----- -0.014 RESID 39 (L): -0.802 ----- ----- ----- ----- 0.397 RESID 40 (I): 0.357 ----- ----- ----- ----- 0.201 RESID 41 (C): -0.897 ----- ----- ----- ----- -0.377 RESID 42 (L): -2.111 ----- ----- ----- ----- 0.101 RESID 43 (L): -0.296 ----- ----- ----- ----- 0.312 RESID 44 (L): -2.647 ----- ----- ----- ----- -0.124 RESID 45 (I): -2.168 ----- ----- ----- ----- 0.588 RESID 46 (C): -1.434 ----- ----- ----- ----- 0.531 RESID 47 (I): -3.977 ----- ----- ----- ----- 0.247 RESID 48 (I): -2.335 ----- ----- ----- ----- 0.228 RESID 49 (V): -3.317 ----- ----- ----- ----- 0.225 RESID 50 (M): -2.575 ----- ----- ----- ----- -0.272 RESID 51 (L): -1.383 ----- ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 45 Average Difference: 0.639 +/- 2.196 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 45 Average Difference: -0.082 +/- 0.389 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.782 -0.982 RESID 2 (E): H 9.240 9.240 8.928 0.312 RESID 3 (K): N 120.200 120.200 119.919 0.281 RESID 3 (K): H 8.270 8.270 8.365 -0.095 RESID 4 (V): N 117.600 117.600 120.642 -3.042 RESID 4 (V): H 7.750 7.750 7.871 -0.121 RESID 5 (Q): N 120.800 120.800 118.927 1.873 RESID 5 (Q): H 8.190 8.190 8.565 -0.375 RESID 6 (Y): N 119.300 119.300 121.896 -2.596 RESID 6 (Y): H 8.020 8.020 8.365 -0.345 RESID 7 (L): N 120.400 120.400 120.066 0.334 RESID 7 (L): H 8.110 8.110 8.519 -0.409 RESID 8 (T): N 111.200 111.200 115.950 -4.750 RESID 8 (T): H 7.890 7.890 8.544 -0.654 RESID 9 (R): N 120.700 120.700 121.587 -0.887 RESID 9 (R): H 8.220 8.220 7.931 0.289 RESID 10 (S): N 114.500 114.500 115.103 -0.603 RESID 10 (S): H 7.990 7.990 8.164 -0.174 RESID 11 (A): N 124.000 124.000 124.794 -0.794 RESID 11 (A): H 8.060 8.060 8.198 -0.138 RESID 12 (I): N 115.900 115.900 118.460 -2.560 RESID 12 (I): H 7.780 7.780 7.922 -0.142 RESID 13 (R): N 121.100 121.100 119.163 1.937 RESID 13 (R): H 7.910 7.910 7.908 0.002 RESID 14 (R): N 120.270 120.270 118.076 2.194 RESID 14 (R): H 8.060 8.060 8.010 0.050 RESID 18 (I): N 122.100 122.100 123.189 -1.089 RESID 18 (I): H 7.720 7.720 7.922 -0.202 RESID 19 (E): N 124.800 124.800 124.475 0.325 RESID 19 (E): H 8.250 8.250 8.550 -0.300 RESID 20 (M): N 122.700 122.700 121.698 1.002 RESID 20 (M): H 8.480 8.480 8.600 -0.120 RESID 22 (Q): N 121.600 121.600 119.433 2.167 RESID 22 (Q): H 8.710 8.710 8.357 0.353 RESID 23 (Q): N 119.000 119.000 120.243 -1.243 RESID 23 (Q): H 8.620 8.620 8.681 -0.061 RESID 24 (A): N 122.400 122.400 122.624 -0.224 RESID 24 (A): H 7.840 7.840 7.951 -0.111 RESID 26 (Q): N 118.340 118.340 119.613 -1.273 RESID 26 (Q): H 8.780 8.780 8.454 0.326 RESID 27 (N): N 117.920 117.920 118.347 -0.427 RESID 27 (N): H 8.000 8.000 7.730 0.270 RESID 28 (L): N 121.400 121.400 120.051 1.349 RESID 28 (L): H 8.210 8.210 7.428 0.781 RESID 29 (Q): N 117.930 117.930 118.876 -0.946 RESID 29 (Q): H 8.130 8.130 7.711 0.419 RESID 30 (N): N 117.040 117.040 119.239 -2.199 RESID 30 (N): H 8.100 8.100 7.860 0.240 RESID 31 (L): N 121.200 121.200 121.017 0.183 RESID 31 (L): H 8.060 8.060 8.083 -0.023 RESID 32 (F): N 118.310 118.310 117.745 0.565 RESID 32 (F): H 8.450 8.450 7.563 0.887 RESID 33 (I): N 119.700 119.700 119.841 -0.141 RESID 33 (I): H 8.420 8.420 8.646 -0.226 RESID 34 (N): N 117.580 117.580 118.101 -0.521 RESID 34 (N): H 8.030 8.030 7.951 0.079 RESID 35 (F): N 119.400 119.400 121.521 -2.121 RESID 35 (F): H 8.570 8.570 7.798 0.772 RESID 36 (C): N 116.680 116.680 118.523 -1.843 RESID 36 (C): H 8.160 8.160 7.956 0.204 RESID 37 (L): N 118.190 118.190 121.115 -2.925 RESID 37 (L): H 8.170 8.170 8.324 -0.154 RESID 38 (I): N 119.700 119.700 119.398 0.302 RESID 38 (I): H 8.390 8.390 8.533 -0.143 RESID 39 (L): N 119.400 119.400 120.246 -0.846 RESID 39 (L): H 7.990 7.990 7.593 0.397 RESID 40 (I): N 119.250 119.250 119.204 0.046 RESID 40 (I): H 8.140 8.140 8.247 -0.107 RESID 41 (C): N 117.800 117.800 118.787 -0.987 RESID 41 (C): H 7.980 7.980 8.402 -0.422 RESID 42 (L): N 117.900 117.900 119.676 -1.776 RESID 42 (L): H 8.290 8.290 8.103 0.187 RESID 43 (L): N 119.700 119.700 120.691 -0.991 RESID 43 (L): H 8.390 8.390 7.953 0.437 RESID 44 (L): N 117.800 117.800 120.724 -2.924 RESID 44 (L): H 8.180 8.180 8.330 -0.150 RESID 45 (I): N 117.690 117.690 119.792 -2.102 RESID 45 (I): H 8.170 8.170 7.562 0.608 RESID 46 (C): N 117.020 117.020 118.407 -1.387 RESID 46 (C): H 8.150 8.150 7.682 0.468 RESID 47 (I): N 117.300 117.300 121.573 -4.273 RESID 47 (I): H 8.230 8.230 8.284 -0.054 RESID 48 (I): N 117.690 117.690 120.192 -2.502 RESID 48 (I): H 8.200 8.200 8.064 0.136 RESID 49 (V): N 115.700 115.700 120.483 -4.783 RESID 49 (V): H 8.340 8.340 7.921 0.419 RESID 50 (M): N 115.500 115.500 117.625 -2.125 RESID 50 (M): H 7.920 7.920 8.323 -0.403 RESID 51 (L): N 118.100 118.100 120.202 -2.102 RESID 51 (L): H 7.880 7.880 7.901 -0.021 N HA C CA CB H RESID 3 (K): 0.281 ----- ----- ----- ----- -0.095 RESID 4 (V): -3.042 ----- ----- ----- ----- -0.121 RESID 5 (Q): 1.873 ----- ----- ----- ----- -0.375 RESID 6 (Y): -2.596 ----- ----- ----- ----- -0.345 RESID 7 (L): 0.334 ----- ----- ----- ----- -0.409 RESID 8 (T): -4.750 ----- ----- ----- ----- -0.654 RESID 9 (R): -0.887 ----- ----- ----- ----- 0.289 RESID 10 (S): -0.603 ----- ----- ----- ----- -0.174 RESID 11 (A): -0.794 ----- ----- ----- ----- -0.138 RESID 12 (I): -2.560 ----- ----- ----- ----- -0.142 RESID 13 (R): 1.937 ----- ----- ----- ----- 0.002 RESID 14 (R): 2.194 ----- ----- ----- ----- 0.050 RESID 18 (I): -1.089 ----- ----- ----- ----- -0.202 RESID 19 (E): 0.325 ----- ----- ----- ----- -0.300 RESID 20 (M): 1.002 ----- ----- ----- ----- -0.120 RESID 22 (Q): 2.167 ----- ----- ----- ----- 0.353 RESID 23 (Q): -1.243 ----- ----- ----- ----- -0.061 RESID 24 (A): -0.224 ----- ----- ----- ----- -0.111 RESID 26 (Q): -1.273 ----- ----- ----- ----- 0.326 RESID 27 (N): -0.427 ----- ----- ----- ----- 0.270 RESID 28 (L): 1.349 ----- ----- ----- ----- 0.781 RESID 29 (Q): -0.946 ----- ----- ----- ----- 0.419 RESID 30 (N): -2.199 ----- ----- ----- ----- 0.240 RESID 31 (L): 0.183 ----- ----- ----- ----- -0.023 RESID 32 (F): 0.565 ----- ----- ----- ----- 0.887 RESID 33 (I): -0.141 ----- ----- ----- ----- -0.226 RESID 34 (N): -0.521 ----- ----- ----- ----- 0.079 RESID 35 (F): -2.121 ----- ----- ----- ----- 0.772 RESID 36 (C): -1.843 ----- ----- ----- ----- 0.204 RESID 37 (L): -2.925 ----- ----- ----- ----- -0.154 RESID 38 (I): 0.302 ----- ----- ----- ----- -0.143 RESID 39 (L): -0.846 ----- ----- ----- ----- 0.397 RESID 40 (I): 0.046 ----- ----- ----- ----- -0.107 RESID 41 (C): -0.987 ----- ----- ----- ----- -0.422 RESID 42 (L): -1.776 ----- ----- ----- ----- 0.187 RESID 43 (L): -0.991 ----- ----- ----- ----- 0.437 RESID 44 (L): -2.924 ----- ----- ----- ----- -0.150 RESID 45 (I): -2.102 ----- ----- ----- ----- 0.608 RESID 46 (C): -1.387 ----- ----- ----- ----- 0.468 RESID 47 (I): -4.273 ----- ----- ----- ----- -0.054 RESID 48 (I): -2.502 ----- ----- ----- ----- 0.136 RESID 49 (V): -4.783 ----- ----- ----- ----- 0.419 RESID 50 (M): -2.125 ----- ----- ----- ----- -0.403 RESID 51 (L): -2.102 ----- ----- ----- ----- -0.021 DATA CS_STAT_INFO N RMS: 1.957 ppm Count: 45 Average Difference: 1.009 +/- 1.695 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 45 Average Difference: -0.060 +/- 0.349 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.189 0.611 RESID 2 (E): H 9.240 9.240 8.722 0.518 RESID 3 (K): N 120.200 120.200 119.273 0.927 RESID 3 (K): H 8.270 8.270 8.364 -0.094 RESID 4 (V): N 117.600 117.600 120.345 -2.745 RESID 4 (V): H 7.750 7.750 7.895 -0.145 RESID 5 (Q): N 120.800 120.800 118.995 1.805 RESID 5 (Q): H 8.190 8.190 8.509 -0.319 RESID 6 (Y): N 119.300 119.300 122.709 -3.409 RESID 6 (Y): H 8.020 8.020 8.448 -0.428 RESID 7 (L): N 120.400 120.400 119.564 0.836 RESID 7 (L): H 8.110 8.110 8.331 -0.221 RESID 8 (T): N 111.200 111.200 115.918 -4.718 RESID 8 (T): H 7.890 7.890 7.990 -0.100 RESID 9 (R): N 120.700 120.700 121.673 -0.973 RESID 9 (R): H 8.220 8.220 8.385 -0.165 RESID 10 (S): N 114.500 114.500 115.187 -0.687 RESID 10 (S): H 7.990 7.990 8.170 -0.180 RESID 11 (A): N 124.000 124.000 124.737 -0.737 RESID 11 (A): H 8.060 8.060 7.966 0.094 RESID 12 (I): N 115.900 115.900 118.759 -2.859 RESID 12 (I): H 7.780 7.780 7.889 -0.109 RESID 13 (R): N 121.100 121.100 120.041 1.059 RESID 13 (R): H 7.910 7.910 8.127 -0.217 RESID 14 (R): N 120.270 120.270 117.786 2.484 RESID 14 (R): H 8.060 8.060 7.803 0.257 RESID 18 (I): N 122.100 122.100 122.732 -0.632 RESID 18 (I): H 7.720 7.720 8.036 -0.316 RESID 19 (E): N 124.800 124.800 127.567 -2.767 RESID 19 (E): H 8.250 8.250 8.504 -0.254 RESID 20 (M): N 122.700 122.700 122.505 0.195 RESID 20 (M): H 8.480 8.480 8.420 0.060 RESID 22 (Q): N 121.600 121.600 117.719 3.881 RESID 22 (Q): H 8.710 8.710 8.605 0.105 RESID 23 (Q): N 119.000 119.000 119.120 -0.120 RESID 23 (Q): H 8.620 8.620 7.679 0.941 RESID 24 (A): N 122.400 122.400 119.164 3.236 RESID 24 (A): H 7.840 7.840 7.690 0.150 RESID 26 (Q): N 118.340 118.340 116.847 1.493 RESID 26 (Q): H 8.780 8.780 7.633 1.147 RESID 27 (N): N 117.920 117.920 117.435 0.485 RESID 27 (N): H 8.000 8.000 8.438 -0.438 RESID 28 (L): N 121.400 121.400 120.312 1.088 RESID 28 (L): H 8.210 8.210 7.791 0.419 RESID 29 (Q): N 117.930 117.930 118.468 -0.538 RESID 29 (Q): H 8.130 8.130 7.767 0.363 RESID 30 (N): N 117.040 117.040 118.197 -1.157 RESID 30 (N): H 8.100 8.100 7.324 0.776 RESID 31 (L): N 121.200 121.200 121.472 -0.272 RESID 31 (L): H 8.060 8.060 7.238 0.822 RESID 32 (F): N 118.310 118.310 118.078 0.232 RESID 32 (F): H 8.450 8.450 7.224 1.226 RESID 33 (I): N 119.700 119.700 119.880 -0.180 RESID 33 (I): H 8.420 8.420 8.681 -0.261 RESID 34 (N): N 117.580 117.580 118.293 -0.713 RESID 34 (N): H 8.030 8.030 8.378 -0.348 RESID 35 (F): N 119.400 119.400 121.384 -1.984 RESID 35 (F): H 8.570 8.570 8.280 0.290 RESID 36 (C): N 116.680 116.680 117.858 -1.178 RESID 36 (C): H 8.160 8.160 8.039 0.121 RESID 37 (L): N 118.190 118.190 121.492 -3.302 RESID 37 (L): H 8.170 8.170 7.773 0.397 RESID 38 (I): N 119.700 119.700 119.029 0.671 RESID 38 (I): H 8.390 8.390 8.229 0.161 RESID 39 (L): N 119.400 119.400 119.088 0.312 RESID 39 (L): H 7.990 7.990 7.656 0.334 RESID 40 (I): N 119.250 119.250 118.915 0.335 RESID 40 (I): H 8.140 8.140 8.209 -0.069 RESID 41 (C): N 117.800 117.800 118.584 -0.784 RESID 41 (C): H 7.980 7.980 8.082 -0.102 RESID 42 (L): N 117.900 117.900 119.922 -2.022 RESID 42 (L): H 8.290 8.290 8.025 0.265 RESID 43 (L): N 119.700 119.700 120.277 -0.577 RESID 43 (L): H 8.390 8.390 8.046 0.344 RESID 44 (L): N 117.800 117.800 120.498 -2.698 RESID 44 (L): H 8.180 8.180 8.346 -0.166 RESID 45 (I): N 117.690 117.690 120.189 -2.499 RESID 45 (I): H 8.170 8.170 7.660 0.510 RESID 46 (C): N 117.020 117.020 118.489 -1.469 RESID 46 (C): H 8.150 8.150 7.745 0.405 RESID 47 (I): N 117.300 117.300 121.204 -3.904 RESID 47 (I): H 8.230 8.230 7.853 0.377 RESID 48 (I): N 117.690 117.690 120.583 -2.893 RESID 48 (I): H 8.200 8.200 8.137 0.063 RESID 49 (V): N 115.700 115.700 120.314 -4.614 RESID 49 (V): H 8.340 8.340 8.390 -0.050 RESID 50 (M): N 115.500 115.500 118.119 -2.619 RESID 50 (M): H 7.920 7.920 8.094 -0.174 RESID 51 (L): N 118.100 118.100 118.252 -0.152 RESID 51 (L): H 7.880 7.880 7.843 0.037 N HA C CA CB H RESID 3 (K): 0.927 ----- ----- ----- ----- -0.094 RESID 4 (V): -2.745 ----- ----- ----- ----- -0.145 RESID 5 (Q): 1.805 ----- ----- ----- ----- -0.319 RESID 6 (Y): -3.409 ----- ----- ----- ----- -0.428 RESID 7 (L): 0.836 ----- ----- ----- ----- -0.221 RESID 8 (T): -4.718 ----- ----- ----- ----- -0.100 RESID 9 (R): -0.973 ----- ----- ----- ----- -0.165 RESID 10 (S): -0.687 ----- ----- ----- ----- -0.180 RESID 11 (A): -0.737 ----- ----- ----- ----- 0.094 RESID 12 (I): -2.859 ----- ----- ----- ----- -0.109 RESID 13 (R): 1.059 ----- ----- ----- ----- -0.217 RESID 14 (R): 2.484 ----- ----- ----- ----- 0.257 RESID 18 (I): -0.632 ----- ----- ----- ----- -0.316 RESID 19 (E): -2.767 ----- ----- ----- ----- -0.254 RESID 20 (M): 0.195 ----- ----- ----- ----- 0.060 RESID 22 (Q): 3.881 ----- ----- ----- ----- 0.105 RESID 23 (Q): -0.120 ----- ----- ----- ----- 0.941 RESID 24 (A): 3.236 ----- ----- ----- ----- 0.150 RESID 26 (Q): 1.493 ----- ----- ----- ----- 1.147 RESID 27 (N): 0.485 ----- ----- ----- ----- -0.438 RESID 28 (L): 1.088 ----- ----- ----- ----- 0.419 RESID 29 (Q): -0.538 ----- ----- ----- ----- 0.363 RESID 30 (N): -1.157 ----- ----- ----- ----- 0.776 RESID 31 (L): -0.272 ----- ----- ----- ----- 0.822 RESID 32 (F): 0.232 ----- ----- ----- ----- 1.226 RESID 33 (I): -0.180 ----- ----- ----- ----- -0.261 RESID 34 (N): -0.713 ----- ----- ----- ----- -0.348 RESID 35 (F): -1.984 ----- ----- ----- ----- 0.290 RESID 36 (C): -1.178 ----- ----- ----- ----- 0.121 RESID 37 (L): -3.302 ----- ----- ----- ----- 0.397 RESID 38 (I): 0.671 ----- ----- ----- ----- 0.161 RESID 39 (L): 0.312 ----- ----- ----- ----- 0.334 RESID 40 (I): 0.335 ----- ----- ----- ----- -0.069 RESID 41 (C): -0.784 ----- ----- ----- ----- -0.102 RESID 42 (L): -2.022 ----- ----- ----- ----- 0.265 RESID 43 (L): -0.577 ----- ----- ----- ----- 0.344 RESID 44 (L): -2.698 ----- ----- ----- ----- -0.166 RESID 45 (I): -2.499 ----- ----- ----- ----- 0.510 RESID 46 (C): -1.469 ----- ----- ----- ----- 0.405 RESID 47 (I): -3.904 ----- ----- ----- ----- 0.377 RESID 48 (I): -2.893 ----- ----- ----- ----- 0.063 RESID 49 (V): -4.614 ----- ----- ----- ----- -0.050 RESID 50 (M): -2.619 ----- ----- ----- ----- -0.174 RESID 51 (L): -0.152 ----- ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 45 Average Difference: 0.746 +/- 1.954 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 45 Average Difference: -0.134 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.735 -0.935 RESID 2 (E): H 9.240 9.240 8.924 0.316 RESID 3 (K): N 120.200 120.200 119.853 0.347 RESID 3 (K): H 8.270 8.270 8.370 -0.100 RESID 4 (V): N 117.600 117.600 120.369 -2.769 RESID 4 (V): H 7.750 7.750 7.882 -0.132 RESID 5 (Q): N 120.800 120.800 119.253 1.547 RESID 5 (Q): H 8.190 8.190 8.544 -0.354 RESID 6 (Y): N 119.300 119.300 122.272 -2.972 RESID 6 (Y): H 8.020 8.020 8.422 -0.402 RESID 7 (L): N 120.400 120.400 119.852 0.548 RESID 7 (L): H 8.110 8.110 8.478 -0.368 RESID 8 (T): N 111.200 111.200 115.983 -4.783 RESID 8 (T): H 7.890 7.890 8.336 -0.446 RESID 9 (R): N 120.700 120.700 121.609 -0.909 RESID 9 (R): H 8.220 8.220 8.238 -0.018 RESID 10 (S): N 114.500 114.500 115.207 -0.707 RESID 10 (S): H 7.990 7.990 8.153 -0.163 RESID 11 (A): N 124.000 124.000 124.868 -0.868 RESID 11 (A): H 8.060 8.060 8.069 -0.009 RESID 12 (I): N 115.900 115.900 118.485 -2.585 RESID 12 (I): H 7.780 7.780 7.959 -0.179 RESID 13 (R): N 121.100 121.100 118.901 2.199 RESID 13 (R): H 7.910 7.910 8.024 -0.114 RESID 14 (R): N 120.270 120.270 119.673 0.597 RESID 14 (R): H 8.060 8.060 8.139 -0.079 RESID 18 (I): N 122.100 122.100 126.289 -4.189 RESID 18 (I): H 7.720 7.720 8.145 -0.425 RESID 19 (E): N 124.800 124.800 126.559 -1.759 RESID 19 (E): H 8.250 8.250 8.383 -0.133 RESID 20 (M): N 122.700 122.700 118.125 4.575 RESID 20 (M): H 8.480 8.480 8.442 0.038 RESID 22 (Q): N 121.600 121.600 117.089 4.511 RESID 22 (Q): H 8.710 8.710 7.782 0.928 RESID 23 (Q): N 119.000 119.000 118.970 0.030 RESID 23 (Q): H 8.620 8.620 8.382 0.238 RESID 24 (A): N 122.400 122.400 121.733 0.667 RESID 24 (A): H 7.840 7.840 7.800 0.040 RESID 26 (Q): N 118.340 118.340 119.276 -0.936 RESID 26 (Q): H 8.780 8.780 8.534 0.246 RESID 27 (N): N 117.920 117.920 118.844 -0.924 RESID 27 (N): H 8.000 8.000 8.094 -0.094 RESID 28 (L): N 121.400 121.400 119.968 1.432 RESID 28 (L): H 8.210 8.210 8.618 -0.408 RESID 29 (Q): N 117.930 117.930 118.499 -0.569 RESID 29 (Q): H 8.130 8.130 7.574 0.556 RESID 30 (N): N 117.040 117.040 119.264 -2.224 RESID 30 (N): H 8.100 8.100 7.926 0.174 RESID 31 (L): N 121.200 121.200 120.795 0.405 RESID 31 (L): H 8.060 8.060 7.705 0.355 RESID 32 (F): N 118.310 118.310 118.325 -0.015 RESID 32 (F): H 8.450 8.450 7.774 0.676 RESID 33 (I): N 119.700 119.700 119.587 0.113 RESID 33 (I): H 8.420 8.420 8.749 -0.329 RESID 34 (N): N 117.580 117.580 117.884 -0.304 RESID 34 (N): H 8.030 8.030 8.024 0.006 RESID 35 (F): N 119.400 119.400 121.993 -2.593 RESID 35 (F): H 8.570 8.570 7.762 0.808 RESID 36 (C): N 116.680 116.680 118.661 -1.981 RESID 36 (C): H 8.160 8.160 7.916 0.244 RESID 37 (L): N 118.190 118.190 121.312 -3.122 RESID 37 (L): H 8.170 8.170 8.439 -0.269 RESID 38 (I): N 119.700 119.700 119.726 -0.026 RESID 38 (I): H 8.390 8.390 8.440 -0.050 RESID 39 (L): N 119.400 119.400 120.048 -0.648 RESID 39 (L): H 7.990 7.990 7.838 0.152 RESID 40 (I): N 119.250 119.250 119.524 -0.274 RESID 40 (I): H 8.140 8.140 7.764 0.376 RESID 41 (C): N 117.800 117.800 118.777 -0.977 RESID 41 (C): H 7.980 7.980 8.465 -0.485 RESID 42 (L): N 117.900 117.900 119.682 -1.782 RESID 42 (L): H 8.290 8.290 8.190 0.100 RESID 43 (L): N 119.700 119.700 120.187 -0.487 RESID 43 (L): H 8.390 8.390 7.840 0.550 RESID 44 (L): N 117.800 117.800 120.438 -2.638 RESID 44 (L): H 8.180 8.180 8.228 -0.048 RESID 45 (I): N 117.690 117.690 119.887 -2.197 RESID 45 (I): H 8.170 8.170 7.656 0.514 RESID 46 (C): N 117.020 117.020 118.452 -1.432 RESID 46 (C): H 8.150 8.150 7.723 0.427 RESID 47 (I): N 117.300 117.300 121.431 -4.131 RESID 47 (I): H 8.230 8.230 8.061 0.169 RESID 48 (I): N 117.690 117.690 120.135 -2.445 RESID 48 (I): H 8.200 8.200 7.890 0.310 RESID 49 (V): N 115.700 115.700 120.488 -4.788 RESID 49 (V): H 8.340 8.340 8.025 0.315 RESID 50 (M): N 115.500 115.500 117.751 -2.251 RESID 50 (M): H 7.920 7.920 8.137 -0.217 RESID 51 (L): N 118.100 118.100 119.694 -1.594 RESID 51 (L): H 7.880 7.880 7.871 0.009 N HA C CA CB H RESID 3 (K): 0.347 ----- ----- ----- ----- -0.100 RESID 4 (V): -2.769 ----- ----- ----- ----- -0.132 RESID 5 (Q): 1.547 ----- ----- ----- ----- -0.354 RESID 6 (Y): -2.972 ----- ----- ----- ----- -0.402 RESID 7 (L): 0.548 ----- ----- ----- ----- -0.368 RESID 8 (T): -4.783 ----- ----- ----- ----- -0.446 RESID 9 (R): -0.909 ----- ----- ----- ----- -0.018 RESID 10 (S): -0.707 ----- ----- ----- ----- -0.163 RESID 11 (A): -0.868 ----- ----- ----- ----- -0.009 RESID 12 (I): -2.585 ----- ----- ----- ----- -0.179 RESID 13 (R): 2.199 ----- ----- ----- ----- -0.114 RESID 14 (R): 0.597 ----- ----- ----- ----- -0.079 RESID 18 (I): -4.189 ----- ----- ----- ----- -0.425 RESID 19 (E): -1.759 ----- ----- ----- ----- -0.133 RESID 20 (M): 4.575 ----- ----- ----- ----- 0.038 RESID 22 (Q): 4.511 ----- ----- ----- ----- 0.928 RESID 23 (Q): 0.030 ----- ----- ----- ----- 0.238 RESID 24 (A): 0.667 ----- ----- ----- ----- 0.040 RESID 26 (Q): -0.936 ----- ----- ----- ----- 0.246 RESID 27 (N): -0.924 ----- ----- ----- ----- -0.094 RESID 28 (L): 1.432 ----- ----- ----- ----- -0.408 RESID 29 (Q): -0.569 ----- ----- ----- ----- 0.556 RESID 30 (N): -2.224 ----- ----- ----- ----- 0.174 RESID 31 (L): 0.405 ----- ----- ----- ----- 0.355 RESID 32 (F): -0.015 ----- ----- ----- ----- 0.676 RESID 33 (I): 0.113 ----- ----- ----- ----- -0.329 RESID 34 (N): -0.304 ----- ----- ----- ----- 0.006 RESID 35 (F): -2.593 ----- ----- ----- ----- 0.808 RESID 36 (C): -1.981 ----- ----- ----- ----- 0.244 RESID 37 (L): -3.122 ----- ----- ----- ----- -0.269 RESID 38 (I): -0.026 ----- ----- ----- ----- -0.050 RESID 39 (L): -0.648 ----- ----- ----- ----- 0.152 RESID 40 (I): -0.274 ----- ----- ----- ----- 0.376 RESID 41 (C): -0.977 ----- ----- ----- ----- -0.485 RESID 42 (L): -1.782 ----- ----- ----- ----- 0.100 RESID 43 (L): -0.487 ----- ----- ----- ----- 0.550 RESID 44 (L): -2.638 ----- ----- ----- ----- -0.048 RESID 45 (I): -2.197 ----- ----- ----- ----- 0.514 RESID 46 (C): -1.432 ----- ----- ----- ----- 0.427 RESID 47 (I): -4.131 ----- ----- ----- ----- 0.169 RESID 48 (I): -2.445 ----- ----- ----- ----- 0.310 RESID 49 (V): -4.788 ----- ----- ----- ----- 0.315 RESID 50 (M): -2.251 ----- ----- ----- ----- -0.217 RESID 51 (L): -1.594 ----- ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 45 Average Difference: 0.974 +/- 2.015 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 45 Average Difference: -0.061 +/- 0.346 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.791 -0.991 RESID 2 (E): H 9.240 9.240 8.916 0.324 RESID 3 (K): N 120.200 120.200 119.197 1.003 RESID 3 (K): H 8.270 8.270 8.366 -0.096 RESID 4 (V): N 117.600 117.600 120.439 -2.839 RESID 4 (V): H 7.750 7.750 7.889 -0.139 RESID 5 (Q): N 120.800 120.800 119.161 1.639 RESID 5 (Q): H 8.190 8.190 8.547 -0.357 RESID 6 (Y): N 119.300 119.300 122.582 -3.282 RESID 6 (Y): H 8.020 8.020 8.397 -0.377 RESID 7 (L): N 120.400 120.400 119.706 0.694 RESID 7 (L): H 8.110 8.110 8.415 -0.305 RESID 8 (T): N 111.200 111.200 115.991 -4.791 RESID 8 (T): H 7.890 7.890 8.190 -0.300 RESID 9 (R): N 120.700 120.700 121.656 -0.956 RESID 9 (R): H 8.220 8.220 8.325 -0.105 RESID 10 (S): N 114.500 114.500 115.194 -0.694 RESID 10 (S): H 7.990 7.990 8.170 -0.180 RESID 11 (A): N 124.000 124.000 124.790 -0.790 RESID 11 (A): H 8.060 8.060 8.009 0.051 RESID 12 (I): N 115.900 115.900 118.488 -2.588 RESID 12 (I): H 7.780 7.780 7.928 -0.148 RESID 13 (R): N 121.100 121.100 118.562 2.538 RESID 13 (R): H 7.910 7.910 8.021 -0.111 RESID 14 (R): N 120.270 120.270 118.604 1.666 RESID 14 (R): H 8.060 8.060 7.942 0.118 RESID 18 (I): N 122.100 122.100 124.590 -2.490 RESID 18 (I): H 7.720 7.720 8.267 -0.547 RESID 19 (E): N 124.800 124.800 127.845 -3.045 RESID 19 (E): H 8.250 8.250 8.852 -0.602 RESID 20 (M): N 122.700 122.700 120.088 2.612 RESID 20 (M): H 8.480 8.480 7.703 0.777 RESID 22 (Q): N 121.600 121.600 122.484 -0.884 RESID 22 (Q): H 8.710 8.710 8.826 -0.116 RESID 23 (Q): N 119.000 119.000 118.329 0.671 RESID 23 (Q): H 8.620 8.620 8.805 -0.185 RESID 24 (A): N 122.400 122.400 123.299 -0.899 RESID 24 (A): H 7.840 7.840 8.207 -0.367 RESID 26 (Q): N 118.340 118.340 117.096 1.244 RESID 26 (Q): H 8.780 8.780 8.457 0.323 RESID 27 (N): N 117.920 117.920 118.529 -0.609 RESID 27 (N): H 8.000 8.000 7.813 0.187 RESID 28 (L): N 121.400 121.400 121.039 0.361 RESID 28 (L): H 8.210 8.210 7.867 0.343 RESID 29 (Q): N 117.930 117.930 117.353 0.577 RESID 29 (Q): H 8.130 8.130 7.559 0.571 RESID 30 (N): N 117.040 117.040 119.673 -2.633 RESID 30 (N): H 8.100 8.100 7.979 0.121 RESID 31 (L): N 121.200 121.200 121.183 0.017 RESID 31 (L): H 8.060 8.060 7.747 0.313 RESID 32 (F): N 118.310 118.310 118.391 -0.081 RESID 32 (F): H 8.450 8.450 7.301 1.149 RESID 33 (I): N 119.700 119.700 119.961 -0.261 RESID 33 (I): H 8.420 8.420 8.856 -0.436 RESID 34 (N): N 117.580 117.580 118.278 -0.698 RESID 34 (N): H 8.030 8.030 7.865 0.165 RESID 35 (F): N 119.400 119.400 122.002 -2.602 RESID 35 (F): H 8.570 8.570 8.771 -0.201 RESID 36 (C): N 116.680 116.680 118.211 -1.531 RESID 36 (C): H 8.160 8.160 8.477 -0.317 RESID 37 (L): N 118.190 118.190 121.274 -3.084 RESID 37 (L): H 8.170 8.170 7.840 0.330 RESID 38 (I): N 119.700 119.700 120.044 -0.344 RESID 38 (I): H 8.390 8.390 8.595 -0.205 RESID 39 (L): N 119.400 119.400 120.114 -0.714 RESID 39 (L): H 7.990 7.990 8.073 -0.083 RESID 40 (I): N 119.250 119.250 119.512 -0.262 RESID 40 (I): H 8.140 8.140 7.666 0.474 RESID 41 (C): N 117.800 117.800 119.447 -1.647 RESID 41 (C): H 7.980 7.980 8.483 -0.503 RESID 42 (L): N 117.900 117.900 119.929 -2.029 RESID 42 (L): H 8.290 8.290 8.425 -0.135 RESID 43 (L): N 119.700 119.700 120.631 -0.931 RESID 43 (L): H 8.390 8.390 7.945 0.445 RESID 44 (L): N 117.800 117.800 120.000 -2.200 RESID 44 (L): H 8.180 8.180 8.558 -0.378 RESID 45 (I): N 117.690 117.690 119.398 -1.708 RESID 45 (I): H 8.170 8.170 7.923 0.247 RESID 46 (C): N 117.020 117.020 118.707 -1.687 RESID 46 (C): H 8.150 8.150 7.725 0.425 RESID 47 (I): N 117.300 117.300 121.398 -4.098 RESID 47 (I): H 8.230 8.230 8.463 -0.233 RESID 48 (I): N 117.690 117.690 120.342 -2.652 RESID 48 (I): H 8.200 8.200 8.185 0.015 RESID 49 (V): N 115.700 115.700 121.050 -5.350 RESID 49 (V): H 8.340 8.340 8.141 0.199 RESID 50 (M): N 115.500 115.500 117.659 -2.159 RESID 50 (M): H 7.920 7.920 8.120 -0.200 RESID 51 (L): N 118.100 118.100 120.116 -2.016 RESID 51 (L): H 7.880 7.880 7.822 0.058 N HA C CA CB H RESID 3 (K): 1.003 ----- ----- ----- ----- -0.096 RESID 4 (V): -2.839 ----- ----- ----- ----- -0.139 RESID 5 (Q): 1.639 ----- ----- ----- ----- -0.357 RESID 6 (Y): -3.282 ----- ----- ----- ----- -0.377 RESID 7 (L): 0.694 ----- ----- ----- ----- -0.305 RESID 8 (T): -4.791 ----- ----- ----- ----- -0.300 RESID 9 (R): -0.956 ----- ----- ----- ----- -0.105 RESID 10 (S): -0.694 ----- ----- ----- ----- -0.180 RESID 11 (A): -0.790 ----- ----- ----- ----- 0.051 RESID 12 (I): -2.588 ----- ----- ----- ----- -0.148 RESID 13 (R): 2.538 ----- ----- ----- ----- -0.111 RESID 14 (R): 1.666 ----- ----- ----- ----- 0.118 RESID 18 (I): -2.490 ----- ----- ----- ----- -0.547 RESID 19 (E): -3.045 ----- ----- ----- ----- -0.602 RESID 20 (M): 2.612 ----- ----- ----- ----- 0.777 RESID 22 (Q): -0.884 ----- ----- ----- ----- -0.116 RESID 23 (Q): 0.671 ----- ----- ----- ----- -0.185 RESID 24 (A): -0.899 ----- ----- ----- ----- -0.367 RESID 26 (Q): 1.244 ----- ----- ----- ----- 0.323 RESID 27 (N): -0.609 ----- ----- ----- ----- 0.187 RESID 28 (L): 0.361 ----- ----- ----- ----- 0.343 RESID 29 (Q): 0.577 ----- ----- ----- ----- 0.571 RESID 30 (N): -2.633 ----- ----- ----- ----- 0.121 RESID 31 (L): 0.017 ----- ----- ----- ----- 0.313 RESID 32 (F): -0.081 ----- ----- ----- ----- 1.149 RESID 33 (I): -0.261 ----- ----- ----- ----- -0.436 RESID 34 (N): -0.698 ----- ----- ----- ----- 0.165 RESID 35 (F): -2.602 ----- ----- ----- ----- -0.201 RESID 36 (C): -1.531 ----- ----- ----- ----- -0.317 RESID 37 (L): -3.084 ----- ----- ----- ----- 0.330 RESID 38 (I): -0.344 ----- ----- ----- ----- -0.205 RESID 39 (L): -0.714 ----- ----- ----- ----- -0.083 RESID 40 (I): -0.262 ----- ----- ----- ----- 0.474 RESID 41 (C): -1.647 ----- ----- ----- ----- -0.503 RESID 42 (L): -2.029 ----- ----- ----- ----- -0.135 RESID 43 (L): -0.931 ----- ----- ----- ----- 0.445 RESID 44 (L): -2.200 ----- ----- ----- ----- -0.378 RESID 45 (I): -1.708 ----- ----- ----- ----- 0.247 RESID 46 (C): -1.687 ----- ----- ----- ----- 0.425 RESID 47 (I): -4.098 ----- ----- ----- ----- -0.233 RESID 48 (I): -2.652 ----- ----- ----- ----- 0.015 RESID 49 (V): -5.350 ----- ----- ----- ----- 0.199 RESID 50 (M): -2.159 ----- ----- ----- ----- -0.200 RESID 51 (L): -2.016 ----- ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 45 Average Difference: 1.123 +/- 1.791 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 45 Average Difference: -0.000 +/- 0.365 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.250 0.550 RESID 2 (E): H 9.240 9.240 8.734 0.506 RESID 3 (K): N 120.200 120.200 119.992 0.208 RESID 3 (K): H 8.270 8.270 8.366 -0.096 RESID 4 (V): N 117.600 117.600 120.419 -2.819 RESID 4 (V): H 7.750 7.750 7.900 -0.150 RESID 5 (Q): N 120.800 120.800 119.206 1.594 RESID 5 (Q): H 8.190 8.190 8.480 -0.290 RESID 6 (Y): N 119.300 119.300 122.324 -3.024 RESID 6 (Y): H 8.020 8.020 8.437 -0.417 RESID 7 (L): N 120.400 120.400 119.808 0.592 RESID 7 (L): H 8.110 8.110 8.488 -0.378 RESID 8 (T): N 111.200 111.200 116.080 -4.880 RESID 8 (T): H 7.890 7.890 8.339 -0.449 RESID 9 (R): N 120.700 120.700 121.705 -1.005 RESID 9 (R): H 8.220 8.220 8.297 -0.077 RESID 10 (S): N 114.500 114.500 115.420 -0.920 RESID 10 (S): H 7.990 7.990 8.189 -0.199 RESID 11 (A): N 124.000 124.000 124.915 -0.915 RESID 11 (A): H 8.060 8.060 8.085 -0.025 RESID 12 (I): N 115.900 115.900 118.448 -2.548 RESID 12 (I): H 7.780 7.780 7.928 -0.148 RESID 13 (R): N 121.100 121.100 118.925 2.175 RESID 13 (R): H 7.910 7.910 8.046 -0.136 RESID 14 (R): N 120.270 120.270 117.844 2.426 RESID 14 (R): H 8.060 8.060 7.817 0.243 RESID 18 (I): N 122.100 122.100 119.580 2.520 RESID 18 (I): H 7.720 7.720 7.894 -0.174 RESID 19 (E): N 124.800 124.800 127.458 -2.658 RESID 19 (E): H 8.250 8.250 8.297 -0.047 RESID 20 (M): N 122.700 122.700 123.468 -0.768 RESID 20 (M): H 8.480 8.480 8.685 -0.205 RESID 22 (Q): N 121.600 121.600 116.552 5.048 RESID 22 (Q): H 8.710 8.710 8.300 0.410 RESID 23 (Q): N 119.000 119.000 119.843 -0.843 RESID 23 (Q): H 8.620 8.620 8.445 0.175 RESID 24 (A): N 122.400 122.400 120.609 1.791 RESID 24 (A): H 7.840 7.840 7.815 0.025 RESID 26 (Q): N 118.340 118.340 125.031 -6.691 RESID 26 (Q): H 8.780 8.780 8.954 -0.174 RESID 27 (N): N 117.920 117.920 117.081 0.839 RESID 27 (N): H 8.000 8.000 8.483 -0.483 RESID 28 (L): N 121.400 121.400 121.048 0.352 RESID 28 (L): H 8.210 8.210 7.905 0.305 RESID 29 (Q): N 117.930 117.930 118.651 -0.721 RESID 29 (Q): H 8.130 8.130 7.736 0.394 RESID 30 (N): N 117.040 117.040 118.239 -1.199 RESID 30 (N): H 8.100 8.100 7.849 0.251 RESID 31 (L): N 121.200 121.200 121.248 -0.048 RESID 31 (L): H 8.060 8.060 7.127 0.933 RESID 32 (F): N 118.310 118.310 118.130 0.180 RESID 32 (F): H 8.450 8.450 7.145 1.305 RESID 33 (I): N 119.700 119.700 119.715 -0.015 RESID 33 (I): H 8.420 8.420 8.737 -0.317 RESID 34 (N): N 117.580 117.580 118.451 -0.871 RESID 34 (N): H 8.030 8.030 8.336 -0.306 RESID 35 (F): N 119.400 119.400 122.110 -2.710 RESID 35 (F): H 8.570 8.570 8.246 0.324 RESID 36 (C): N 116.680 116.680 118.240 -1.560 RESID 36 (C): H 8.160 8.160 7.953 0.207 RESID 37 (L): N 118.190 118.190 121.269 -3.079 RESID 37 (L): H 8.170 8.170 7.753 0.417 RESID 38 (I): N 119.700 119.700 120.063 -0.363 RESID 38 (I): H 8.390 8.390 8.602 -0.212 RESID 39 (L): N 119.400 119.400 120.210 -0.810 RESID 39 (L): H 7.990 7.990 7.940 0.050 RESID 40 (I): N 119.250 119.250 119.579 -0.329 RESID 40 (I): H 8.140 8.140 7.715 0.425 RESID 41 (C): N 117.800 117.800 119.646 -1.846 RESID 41 (C): H 7.980 7.980 8.503 -0.523 RESID 42 (L): N 117.900 117.900 119.948 -2.048 RESID 42 (L): H 8.290 8.290 8.548 -0.258 RESID 43 (L): N 119.700 119.700 120.504 -0.804 RESID 43 (L): H 8.390 8.390 8.035 0.355 RESID 44 (L): N 117.800 117.800 120.269 -2.469 RESID 44 (L): H 8.180 8.180 8.556 -0.376 RESID 45 (I): N 117.690 117.690 119.416 -1.726 RESID 45 (I): H 8.170 8.170 8.099 0.071 RESID 46 (C): N 117.020 117.020 118.604 -1.584 RESID 46 (C): H 8.150 8.150 7.477 0.673 RESID 47 (I): N 117.300 117.300 121.588 -4.288 RESID 47 (I): H 8.230 8.230 8.387 -0.157 RESID 48 (I): N 117.690 117.690 120.454 -2.764 RESID 48 (I): H 8.200 8.200 8.395 -0.195 RESID 49 (V): N 115.700 115.700 120.404 -4.704 RESID 49 (V): H 8.340 8.340 8.088 0.252 RESID 50 (M): N 115.500 115.500 118.165 -2.665 RESID 50 (M): H 7.920 7.920 8.140 -0.220 RESID 51 (L): N 118.100 118.100 119.340 -1.240 RESID 51 (L): H 7.880 7.880 7.991 -0.111 N HA C CA CB H RESID 3 (K): 0.208 ----- ----- ----- ----- -0.096 RESID 4 (V): -2.819 ----- ----- ----- ----- -0.150 RESID 5 (Q): 1.594 ----- ----- ----- ----- -0.290 RESID 6 (Y): -3.024 ----- ----- ----- ----- -0.417 RESID 7 (L): 0.592 ----- ----- ----- ----- -0.378 RESID 8 (T): -4.880 ----- ----- ----- ----- -0.449 RESID 9 (R): -1.005 ----- ----- ----- ----- -0.077 RESID 10 (S): -0.920 ----- ----- ----- ----- -0.199 RESID 11 (A): -0.915 ----- ----- ----- ----- -0.025 RESID 12 (I): -2.548 ----- ----- ----- ----- -0.148 RESID 13 (R): 2.175 ----- ----- ----- ----- -0.136 RESID 14 (R): 2.426 ----- ----- ----- ----- 0.243 RESID 18 (I): 2.520 ----- ----- ----- ----- -0.174 RESID 19 (E): -2.658 ----- ----- ----- ----- -0.047 RESID 20 (M): -0.768 ----- ----- ----- ----- -0.205 RESID 22 (Q): 5.048 ----- ----- ----- ----- 0.410 RESID 23 (Q): -0.843 ----- ----- ----- ----- 0.175 RESID 24 (A): 1.791 ----- ----- ----- ----- 0.025 RESID 26 (Q): -6.691 ----- ----- ----- ----- -0.174 RESID 27 (N): 0.839 ----- ----- ----- ----- -0.483 RESID 28 (L): 0.352 ----- ----- ----- ----- 0.305 RESID 29 (Q): -0.721 ----- ----- ----- ----- 0.394 RESID 30 (N): -1.199 ----- ----- ----- ----- 0.251 RESID 31 (L): -0.048 ----- ----- ----- ----- 0.933 RESID 32 (F): 0.180 ----- ----- ----- ----- 1.305 RESID 33 (I): -0.015 ----- ----- ----- ----- -0.317 RESID 34 (N): -0.871 ----- ----- ----- ----- -0.306 RESID 35 (F): -2.710 ----- ----- ----- ----- 0.324 RESID 36 (C): -1.560 ----- ----- ----- ----- 0.207 RESID 37 (L): -3.079 ----- ----- ----- ----- 0.417 RESID 38 (I): -0.363 ----- ----- ----- ----- -0.212 RESID 39 (L): -0.810 ----- ----- ----- ----- 0.050 RESID 40 (I): -0.329 ----- ----- ----- ----- 0.425 RESID 41 (C): -1.846 ----- ----- ----- ----- -0.523 RESID 42 (L): -2.048 ----- ----- ----- ----- -0.258 RESID 43 (L): -0.804 ----- ----- ----- ----- 0.355 RESID 44 (L): -2.469 ----- ----- ----- ----- -0.376 RESID 45 (I): -1.726 ----- ----- ----- ----- 0.071 RESID 46 (C): -1.584 ----- ----- ----- ----- 0.673 RESID 47 (I): -4.288 ----- ----- ----- ----- -0.157 RESID 48 (I): -2.764 ----- ----- ----- ----- -0.195 RESID 49 (V): -4.704 ----- ----- ----- ----- 0.252 RESID 50 (M): -2.665 ----- ----- ----- ----- -0.220 RESID 51 (L): -1.240 ----- ----- ----- ----- -0.111 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 45 Average Difference: 1.036 +/- 2.154 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 45 Average Difference: -0.027 +/- 0.382 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.728 -0.928 RESID 2 (E): H 9.240 9.240 8.921 0.319 RESID 3 (K): N 120.200 120.200 119.947 0.253 RESID 3 (K): H 8.270 8.270 8.367 -0.097 RESID 4 (V): N 117.600 117.600 120.533 -2.933 RESID 4 (V): H 7.750 7.750 7.884 -0.134 RESID 5 (Q): N 120.800 120.800 118.857 1.943 RESID 5 (Q): H 8.190 8.190 8.547 -0.357 RESID 6 (Y): N 119.300 119.300 122.237 -2.937 RESID 6 (Y): H 8.020 8.020 8.393 -0.373 RESID 7 (L): N 120.400 120.400 119.878 0.522 RESID 7 (L): H 8.110 8.110 8.548 -0.438 RESID 8 (T): N 111.200 111.200 115.998 -4.798 RESID 8 (T): H 7.890 7.890 8.373 -0.483 RESID 9 (R): N 120.700 120.700 121.643 -0.943 RESID 9 (R): H 8.220 8.220 8.167 0.053 RESID 10 (S): N 114.500 114.500 115.460 -0.960 RESID 10 (S): H 7.990 7.990 8.172 -0.182 RESID 11 (A): N 124.000 124.000 124.959 -0.959 RESID 11 (A): H 8.060 8.060 8.150 -0.090 RESID 12 (I): N 115.900 115.900 118.788 -2.888 RESID 12 (I): H 7.780 7.780 7.952 -0.172 RESID 13 (R): N 121.100 121.100 120.010 1.090 RESID 13 (R): H 7.910 7.910 8.021 -0.111 RESID 14 (R): N 120.270 120.270 118.044 2.226 RESID 14 (R): H 8.060 8.060 7.927 0.133 RESID 18 (I): N 122.100 122.100 123.103 -1.003 RESID 18 (I): H 7.720 7.720 7.854 -0.134 RESID 19 (E): N 124.800 124.800 126.589 -1.789 RESID 19 (E): H 8.250 8.250 8.510 -0.260 RESID 20 (M): N 122.700 122.700 121.061 1.639 RESID 20 (M): H 8.480 8.480 8.425 0.055 RESID 22 (Q): N 121.600 121.600 118.353 3.247 RESID 22 (Q): H 8.710 8.710 8.518 0.192 RESID 23 (Q): N 119.000 119.000 116.150 2.850 RESID 23 (Q): H 8.620 8.620 8.227 0.393 RESID 24 (A): N 122.400 122.400 122.273 0.127 RESID 24 (A): H 7.840 7.840 7.764 0.076 RESID 26 (Q): N 118.340 118.340 117.545 0.795 RESID 26 (Q): H 8.780 8.780 8.243 0.537 RESID 27 (N): N 117.920 117.920 115.997 1.923 RESID 27 (N): H 8.000 8.000 8.542 -0.542 RESID 28 (L): N 121.400 121.400 119.735 1.665 RESID 28 (L): H 8.210 8.210 7.634 0.576 RESID 29 (Q): N 117.930 117.930 118.335 -0.405 RESID 29 (Q): H 8.130 8.130 7.779 0.351 RESID 30 (N): N 117.040 117.040 119.346 -2.306 RESID 30 (N): H 8.100 8.100 7.447 0.653 RESID 31 (L): N 121.200 121.200 121.234 -0.034 RESID 31 (L): H 8.060 8.060 8.034 0.026 RESID 32 (F): N 118.310 118.310 118.095 0.215 RESID 32 (F): H 8.450 8.450 7.231 1.219 RESID 33 (I): N 119.700 119.700 119.822 -0.122 RESID 33 (I): H 8.420 8.420 8.808 -0.388 RESID 34 (N): N 117.580 117.580 118.200 -0.620 RESID 34 (N): H 8.030 8.030 8.306 -0.276 RESID 35 (F): N 119.400 119.400 121.658 -2.258 RESID 35 (F): H 8.570 8.570 7.945 0.625 RESID 36 (C): N 116.680 116.680 118.175 -1.495 RESID 36 (C): H 8.160 8.160 7.881 0.279 RESID 37 (L): N 118.190 118.190 121.428 -3.238 RESID 37 (L): H 8.170 8.170 7.825 0.345 RESID 38 (I): N 119.700 119.700 119.803 -0.103 RESID 38 (I): H 8.390 8.390 8.508 -0.118 RESID 39 (L): N 119.400 119.400 120.089 -0.689 RESID 39 (L): H 7.990 7.990 7.884 0.106 RESID 40 (I): N 119.250 119.250 119.133 0.117 RESID 40 (I): H 8.140 8.140 7.882 0.258 RESID 41 (C): N 117.800 117.800 118.781 -0.981 RESID 41 (C): H 7.980 7.980 8.378 -0.398 RESID 42 (L): N 117.900 117.900 119.804 -1.904 RESID 42 (L): H 8.290 8.290 8.132 0.158 RESID 43 (L): N 119.700 119.700 120.276 -0.576 RESID 43 (L): H 8.390 8.390 7.904 0.486 RESID 44 (L): N 117.800 117.800 120.766 -2.966 RESID 44 (L): H 8.180 8.180 8.289 -0.109 RESID 45 (I): N 117.690 117.690 119.913 -2.223 RESID 45 (I): H 8.170 8.170 7.680 0.490 RESID 46 (C): N 117.020 117.020 118.463 -1.443 RESID 46 (C): H 8.150 8.150 7.658 0.492 RESID 47 (I): N 117.300 117.300 121.457 -4.157 RESID 47 (I): H 8.230 8.230 8.238 -0.008 RESID 48 (I): N 117.690 117.690 120.257 -2.567 RESID 48 (I): H 8.200 8.200 8.239 -0.039 RESID 49 (V): N 115.700 115.700 120.519 -4.819 RESID 49 (V): H 8.340 8.340 8.134 0.206 RESID 50 (M): N 115.500 115.500 117.754 -2.254 RESID 50 (M): H 7.920 7.920 8.121 -0.201 RESID 51 (L): N 118.100 118.100 119.716 -1.616 RESID 51 (L): H 7.880 7.880 7.892 -0.012 N HA C CA CB H RESID 3 (K): 0.253 ----- ----- ----- ----- -0.097 RESID 4 (V): -2.933 ----- ----- ----- ----- -0.134 RESID 5 (Q): 1.943 ----- ----- ----- ----- -0.357 RESID 6 (Y): -2.937 ----- ----- ----- ----- -0.373 RESID 7 (L): 0.522 ----- ----- ----- ----- -0.438 RESID 8 (T): -4.798 ----- ----- ----- ----- -0.483 RESID 9 (R): -0.943 ----- ----- ----- ----- 0.053 RESID 10 (S): -0.960 ----- ----- ----- ----- -0.182 RESID 11 (A): -0.959 ----- ----- ----- ----- -0.090 RESID 12 (I): -2.888 ----- ----- ----- ----- -0.172 RESID 13 (R): 1.090 ----- ----- ----- ----- -0.111 RESID 14 (R): 2.226 ----- ----- ----- ----- 0.133 RESID 18 (I): -1.003 ----- ----- ----- ----- -0.134 RESID 19 (E): -1.789 ----- ----- ----- ----- -0.260 RESID 20 (M): 1.639 ----- ----- ----- ----- 0.055 RESID 22 (Q): 3.247 ----- ----- ----- ----- 0.192 RESID 23 (Q): 2.850 ----- ----- ----- ----- 0.393 RESID 24 (A): 0.127 ----- ----- ----- ----- 0.076 RESID 26 (Q): 0.795 ----- ----- ----- ----- 0.537 RESID 27 (N): 1.923 ----- ----- ----- ----- -0.542 RESID 28 (L): 1.665 ----- ----- ----- ----- 0.576 RESID 29 (Q): -0.405 ----- ----- ----- ----- 0.351 RESID 30 (N): -2.306 ----- ----- ----- ----- 0.653 RESID 31 (L): -0.034 ----- ----- ----- ----- 0.026 RESID 32 (F): 0.215 ----- ----- ----- ----- 1.219 RESID 33 (I): -0.122 ----- ----- ----- ----- -0.388 RESID 34 (N): -0.620 ----- ----- ----- ----- -0.276 RESID 35 (F): -2.258 ----- ----- ----- ----- 0.625 RESID 36 (C): -1.495 ----- ----- ----- ----- 0.279 RESID 37 (L): -3.238 ----- ----- ----- ----- 0.345 RESID 38 (I): -0.103 ----- ----- ----- ----- -0.118 RESID 39 (L): -0.689 ----- ----- ----- ----- 0.106 RESID 40 (I): 0.117 ----- ----- ----- ----- 0.258 RESID 41 (C): -0.981 ----- ----- ----- ----- -0.398 RESID 42 (L): -1.904 ----- ----- ----- ----- 0.158 RESID 43 (L): -0.576 ----- ----- ----- ----- 0.486 RESID 44 (L): -2.966 ----- ----- ----- ----- -0.109 RESID 45 (I): -2.223 ----- ----- ----- ----- 0.490 RESID 46 (C): -1.443 ----- ----- ----- ----- 0.492 RESID 47 (I): -4.157 ----- ----- ----- ----- -0.008 RESID 48 (I): -2.567 ----- ----- ----- ----- -0.039 RESID 49 (V): -4.819 ----- ----- ----- ----- 0.206 RESID 50 (M): -2.254 ----- ----- ----- ----- -0.201 RESID 51 (L): -1.616 ----- ----- ----- ----- -0.012 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 45 Average Difference: 0.851 +/- 1.920 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 45 Average Difference: -0.069 +/- 0.365 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.245 0.555 RESID 2 (E): H 9.240 9.240 8.734 0.506 RESID 3 (K): N 120.200 120.200 119.980 0.220 RESID 3 (K): H 8.270 8.270 8.365 -0.095 RESID 4 (V): N 117.600 117.600 120.378 -2.778 RESID 4 (V): H 7.750 7.750 7.898 -0.148 RESID 5 (Q): N 120.800 120.800 119.221 1.579 RESID 5 (Q): H 8.190 8.190 8.549 -0.359 RESID 6 (Y): N 119.300 119.300 122.329 -3.029 RESID 6 (Y): H 8.020 8.020 8.429 -0.409 RESID 7 (L): N 120.400 120.400 119.827 0.573 RESID 7 (L): H 8.110 8.110 8.472 -0.362 RESID 8 (T): N 111.200 111.200 116.055 -4.855 RESID 8 (T): H 7.890 7.890 8.310 -0.420 RESID 9 (R): N 120.700 120.700 121.673 -0.973 RESID 9 (R): H 8.220 8.220 8.321 -0.101 RESID 10 (S): N 114.500 114.500 115.485 -0.985 RESID 10 (S): H 7.990 7.990 8.178 -0.188 RESID 11 (A): N 124.000 124.000 124.958 -0.958 RESID 11 (A): H 8.060 8.060 8.125 -0.065 RESID 12 (I): N 115.900 115.900 118.505 -2.605 RESID 12 (I): H 7.780 7.780 7.958 -0.178 RESID 13 (R): N 121.100 121.100 118.684 2.416 RESID 13 (R): H 7.910 7.910 8.163 -0.253 RESID 14 (R): N 120.270 120.270 118.279 1.991 RESID 14 (R): H 8.060 8.060 7.841 0.219 RESID 18 (I): N 122.100 122.100 122.791 -0.691 RESID 18 (I): H 7.720 7.720 7.782 -0.062 RESID 19 (E): N 124.800 124.800 126.644 -1.844 RESID 19 (E): H 8.250 8.250 8.275 -0.025 RESID 20 (M): N 122.700 122.700 120.480 2.220 RESID 20 (M): H 8.480 8.480 8.293 0.187 RESID 22 (Q): N 121.600 121.600 122.056 -0.456 RESID 22 (Q): H 8.710 8.710 8.610 0.100 RESID 23 (Q): N 119.000 119.000 118.589 0.411 RESID 23 (Q): H 8.620 8.620 7.827 0.793 RESID 24 (A): N 122.400 122.400 122.483 -0.083 RESID 24 (A): H 7.840 7.840 8.334 -0.494 RESID 26 (Q): N 118.340 118.340 118.052 0.288 RESID 26 (Q): H 8.780 8.780 8.706 0.074 RESID 27 (N): N 117.920 117.920 117.226 0.694 RESID 27 (N): H 8.000 8.000 8.327 -0.327 RESID 28 (L): N 121.400 121.400 120.676 0.724 RESID 28 (L): H 8.210 8.210 7.423 0.787 RESID 29 (Q): N 117.930 117.930 119.000 -1.070 RESID 29 (Q): H 8.130 8.130 8.132 -0.002 RESID 30 (N): N 117.040 117.040 118.566 -1.526 RESID 30 (N): H 8.100 8.100 8.300 -0.200 RESID 31 (L): N 121.200 121.200 121.894 -0.694 RESID 31 (L): H 8.060 8.060 7.893 0.167 RESID 32 (F): N 118.310 118.310 116.746 1.564 RESID 32 (F): H 8.450 8.450 7.863 0.587 RESID 33 (I): N 119.700 119.700 120.396 -0.696 RESID 33 (I): H 8.420 8.420 7.564 0.856 RESID 34 (N): N 117.580 117.580 118.605 -1.025 RESID 34 (N): H 8.030 8.030 7.589 0.441 RESID 35 (F): N 119.400 119.400 119.683 -0.283 RESID 35 (F): H 8.570 8.570 7.834 0.736 RESID 36 (C): N 116.680 116.680 118.844 -2.164 RESID 36 (C): H 8.160 8.160 8.309 -0.149 RESID 37 (L): N 118.190 118.190 121.549 -3.359 RESID 37 (L): H 8.170 8.170 8.365 -0.195 RESID 38 (I): N 119.700 119.700 119.714 -0.014 RESID 38 (I): H 8.390 8.390 8.556 -0.166 RESID 39 (L): N 119.400 119.400 120.341 -0.941 RESID 39 (L): H 7.990 7.990 8.063 -0.073 RESID 40 (I): N 119.250 119.250 118.855 0.395 RESID 40 (I): H 8.140 8.140 8.193 -0.053 RESID 41 (C): N 117.800 117.800 118.916 -1.116 RESID 41 (C): H 7.980 7.980 8.430 -0.450 RESID 42 (L): N 117.900 117.900 120.060 -2.160 RESID 42 (L): H 8.290 8.290 8.261 0.029 RESID 43 (L): N 119.700 119.700 119.876 -0.176 RESID 43 (L): H 8.390 8.390 7.994 0.396 RESID 44 (L): N 117.800 117.800 120.593 -2.793 RESID 44 (L): H 8.180 8.180 8.275 -0.095 RESID 45 (I): N 117.690 117.690 120.544 -2.854 RESID 45 (I): H 8.170 8.170 7.886 0.284 RESID 46 (C): N 117.020 117.020 118.380 -1.360 RESID 46 (C): H 8.150 8.150 7.594 0.556 RESID 47 (I): N 117.300 117.300 121.163 -3.863 RESID 47 (I): H 8.230 8.230 7.654 0.576 RESID 48 (I): N 117.690 117.690 120.680 -2.990 RESID 48 (I): H 8.200 8.200 8.373 -0.173 RESID 49 (V): N 115.700 115.700 120.239 -4.539 RESID 49 (V): H 8.340 8.340 8.356 -0.016 RESID 50 (M): N 115.500 115.500 118.249 -2.749 RESID 50 (M): H 7.920 7.920 8.195 -0.275 RESID 51 (L): N 118.100 118.100 119.948 -1.848 RESID 51 (L): H 7.880 7.880 8.051 -0.171 N HA C CA CB H RESID 3 (K): 0.220 ----- ----- ----- ----- -0.095 RESID 4 (V): -2.778 ----- ----- ----- ----- -0.148 RESID 5 (Q): 1.579 ----- ----- ----- ----- -0.359 RESID 6 (Y): -3.029 ----- ----- ----- ----- -0.409 RESID 7 (L): 0.573 ----- ----- ----- ----- -0.362 RESID 8 (T): -4.855 ----- ----- ----- ----- -0.420 RESID 9 (R): -0.973 ----- ----- ----- ----- -0.101 RESID 10 (S): -0.985 ----- ----- ----- ----- -0.188 RESID 11 (A): -0.958 ----- ----- ----- ----- -0.065 RESID 12 (I): -2.605 ----- ----- ----- ----- -0.178 RESID 13 (R): 2.416 ----- ----- ----- ----- -0.253 RESID 14 (R): 1.991 ----- ----- ----- ----- 0.219 RESID 18 (I): -0.691 ----- ----- ----- ----- -0.062 RESID 19 (E): -1.844 ----- ----- ----- ----- -0.025 RESID 20 (M): 2.220 ----- ----- ----- ----- 0.187 RESID 22 (Q): -0.456 ----- ----- ----- ----- 0.100 RESID 23 (Q): 0.411 ----- ----- ----- ----- 0.793 RESID 24 (A): -0.083 ----- ----- ----- ----- -0.494 RESID 26 (Q): 0.288 ----- ----- ----- ----- 0.074 RESID 27 (N): 0.694 ----- ----- ----- ----- -0.327 RESID 28 (L): 0.724 ----- ----- ----- ----- 0.787 RESID 29 (Q): -1.070 ----- ----- ----- ----- -0.002 RESID 30 (N): -1.526 ----- ----- ----- ----- -0.200 RESID 31 (L): -0.694 ----- ----- ----- ----- 0.167 RESID 32 (F): 1.564 ----- ----- ----- ----- 0.587 RESID 33 (I): -0.696 ----- ----- ----- ----- 0.856 RESID 34 (N): -1.025 ----- ----- ----- ----- 0.441 RESID 35 (F): -0.283 ----- ----- ----- ----- 0.736 RESID 36 (C): -2.164 ----- ----- ----- ----- -0.149 RESID 37 (L): -3.359 ----- ----- ----- ----- -0.195 RESID 38 (I): -0.014 ----- ----- ----- ----- -0.166 RESID 39 (L): -0.941 ----- ----- ----- ----- -0.073 RESID 40 (I): 0.395 ----- ----- ----- ----- -0.053 RESID 41 (C): -1.116 ----- ----- ----- ----- -0.450 RESID 42 (L): -2.160 ----- ----- ----- ----- 0.029 RESID 43 (L): -0.176 ----- ----- ----- ----- 0.396 RESID 44 (L): -2.793 ----- ----- ----- ----- -0.095 RESID 45 (I): -2.854 ----- ----- ----- ----- 0.284 RESID 46 (C): -1.360 ----- ----- ----- ----- 0.556 RESID 47 (I): -3.863 ----- ----- ----- ----- 0.576 RESID 48 (I): -2.990 ----- ----- ----- ----- -0.173 RESID 49 (V): -4.539 ----- ----- ----- ----- -0.016 RESID 50 (M): -2.749 ----- ----- ----- ----- -0.275 RESID 51 (L): -1.848 ----- ----- ----- ----- -0.171 DATA CS_STAT_INFO N RMS: 1.986 ppm Count: 45 Average Difference: 0.974 +/- 1.750 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 45 Average Difference: -0.040 +/- 0.365 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.242 0.558 RESID 2 (E): H 9.240 9.240 8.727 0.513 RESID 3 (K): N 120.200 120.200 119.272 0.928 RESID 3 (K): H 8.270 8.270 8.365 -0.095 RESID 4 (V): N 117.600 117.600 120.439 -2.839 RESID 4 (V): H 7.750 7.750 7.892 -0.142 RESID 5 (Q): N 120.800 120.800 119.151 1.649 RESID 5 (Q): H 8.190 8.190 8.529 -0.339 RESID 6 (Y): N 119.300 119.300 122.491 -3.191 RESID 6 (Y): H 8.020 8.020 8.374 -0.354 RESID 7 (L): N 120.400 120.400 119.721 0.679 RESID 7 (L): H 8.110 8.110 8.401 -0.291 RESID 8 (T): N 111.200 111.200 115.940 -4.740 RESID 8 (T): H 7.890 7.890 8.243 -0.353 RESID 9 (R): N 120.700 120.700 121.636 -0.936 RESID 9 (R): H 8.220 8.220 8.241 -0.021 RESID 10 (S): N 114.500 114.500 115.239 -0.739 RESID 10 (S): H 7.990 7.990 8.163 -0.173 RESID 11 (A): N 124.000 124.000 124.764 -0.764 RESID 11 (A): H 8.060 8.060 7.978 0.082 RESID 12 (I): N 115.900 115.900 118.589 -2.689 RESID 12 (I): H 7.780 7.780 7.788 -0.008 RESID 13 (R): N 121.100 121.100 118.855 2.245 RESID 13 (R): H 7.910 7.910 8.033 -0.123 RESID 14 (R): N 120.270 120.270 117.668 2.602 RESID 14 (R): H 8.060 8.060 7.851 0.209 RESID 18 (I): N 122.100 122.100 125.866 -3.766 RESID 18 (I): H 7.720 7.720 8.298 -0.578 RESID 19 (E): N 124.800 124.800 126.411 -1.611 RESID 19 (E): H 8.250 8.250 8.060 0.190 RESID 20 (M): N 122.700 122.700 122.141 0.559 RESID 20 (M): H 8.480 8.480 8.387 0.093 RESID 22 (Q): N 121.600 121.600 123.767 -2.167 RESID 22 (Q): H 8.710 8.710 8.895 -0.185 RESID 23 (Q): N 119.000 119.000 117.815 1.185 RESID 23 (Q): H 8.620 8.620 8.168 0.452 RESID 24 (A): N 122.400 122.400 120.141 2.259 RESID 24 (A): H 7.840 7.840 8.315 -0.475 RESID 26 (Q): N 118.340 118.340 116.061 2.279 RESID 26 (Q): H 8.780 8.780 8.545 0.235 RESID 27 (N): N 117.920 117.920 117.888 0.032 RESID 27 (N): H 8.000 8.000 8.075 -0.075 RESID 28 (L): N 121.400 121.400 120.772 0.628 RESID 28 (L): H 8.210 8.210 8.367 -0.157 RESID 29 (Q): N 117.930 117.930 118.798 -0.868 RESID 29 (Q): H 8.130 8.130 7.781 0.349 RESID 30 (N): N 117.040 117.040 118.890 -1.850 RESID 30 (N): H 8.100 8.100 7.450 0.650 RESID 31 (L): N 121.200 121.200 121.394 -0.194 RESID 31 (L): H 8.060 8.060 7.968 0.092 RESID 32 (F): N 118.310 118.310 118.051 0.259 RESID 32 (F): H 8.450 8.450 7.589 0.861 RESID 33 (I): N 119.700 119.700 119.647 0.053 RESID 33 (I): H 8.420 8.420 8.768 -0.348 RESID 34 (N): N 117.580 117.580 118.032 -0.452 RESID 34 (N): H 8.030 8.030 8.155 -0.125 RESID 35 (F): N 119.400 119.400 121.567 -2.167 RESID 35 (F): H 8.570 8.570 7.750 0.820 RESID 36 (C): N 116.680 116.680 118.552 -1.872 RESID 36 (C): H 8.160 8.160 7.781 0.379 RESID 37 (L): N 118.190 118.190 121.072 -2.882 RESID 37 (L): H 8.170 8.170 8.540 -0.370 RESID 38 (I): N 119.700 119.700 118.851 0.849 RESID 38 (I): H 8.390 8.390 8.417 -0.027 RESID 39 (L): N 119.400 119.400 119.802 -0.402 RESID 39 (L): H 7.990 7.990 7.580 0.410 RESID 40 (I): N 119.250 119.250 119.726 -0.476 RESID 40 (I): H 8.140 8.140 8.253 -0.113 RESID 41 (C): N 117.800 117.800 118.810 -1.010 RESID 41 (C): H 7.980 7.980 8.432 -0.452 RESID 42 (L): N 117.900 117.900 120.030 -2.130 RESID 42 (L): H 8.290 8.290 8.079 0.211 RESID 43 (L): N 119.700 119.700 120.296 -0.596 RESID 43 (L): H 8.390 8.390 8.149 0.241 RESID 44 (L): N 117.800 117.800 120.503 -2.703 RESID 44 (L): H 8.180 8.180 8.223 -0.043 RESID 45 (I): N 117.690 117.690 119.914 -2.224 RESID 45 (I): H 8.170 8.170 7.694 0.476 RESID 46 (C): N 117.020 117.020 118.599 -1.579 RESID 46 (C): H 8.150 8.150 7.835 0.315 RESID 47 (I): N 117.300 117.300 121.389 -4.089 RESID 47 (I): H 8.230 8.230 8.198 0.032 RESID 48 (I): N 117.690 117.690 120.106 -2.416 RESID 48 (I): H 8.200 8.200 8.024 0.176 RESID 49 (V): N 115.700 115.700 120.333 -4.633 RESID 49 (V): H 8.340 8.340 8.143 0.197 RESID 50 (M): N 115.500 115.500 116.949 -1.449 RESID 50 (M): H 7.920 7.920 8.428 -0.508 RESID 51 (L): N 118.100 118.100 119.516 -1.416 RESID 51 (L): H 7.880 7.880 7.827 0.053 N HA C CA CB H RESID 3 (K): 0.928 ----- ----- ----- ----- -0.095 RESID 4 (V): -2.839 ----- ----- ----- ----- -0.142 RESID 5 (Q): 1.649 ----- ----- ----- ----- -0.339 RESID 6 (Y): -3.191 ----- ----- ----- ----- -0.354 RESID 7 (L): 0.679 ----- ----- ----- ----- -0.291 RESID 8 (T): -4.740 ----- ----- ----- ----- -0.353 RESID 9 (R): -0.936 ----- ----- ----- ----- -0.021 RESID 10 (S): -0.739 ----- ----- ----- ----- -0.173 RESID 11 (A): -0.764 ----- ----- ----- ----- 0.082 RESID 12 (I): -2.689 ----- ----- ----- ----- -0.008 RESID 13 (R): 2.245 ----- ----- ----- ----- -0.123 RESID 14 (R): 2.602 ----- ----- ----- ----- 0.209 RESID 18 (I): -3.766 ----- ----- ----- ----- -0.578 RESID 19 (E): -1.611 ----- ----- ----- ----- 0.190 RESID 20 (M): 0.559 ----- ----- ----- ----- 0.093 RESID 22 (Q): -2.167 ----- ----- ----- ----- -0.185 RESID 23 (Q): 1.185 ----- ----- ----- ----- 0.452 RESID 24 (A): 2.259 ----- ----- ----- ----- -0.475 RESID 26 (Q): 2.279 ----- ----- ----- ----- 0.235 RESID 27 (N): 0.032 ----- ----- ----- ----- -0.075 RESID 28 (L): 0.628 ----- ----- ----- ----- -0.157 RESID 29 (Q): -0.868 ----- ----- ----- ----- 0.349 RESID 30 (N): -1.850 ----- ----- ----- ----- 0.650 RESID 31 (L): -0.194 ----- ----- ----- ----- 0.092 RESID 32 (F): 0.259 ----- ----- ----- ----- 0.861 RESID 33 (I): 0.053 ----- ----- ----- ----- -0.348 RESID 34 (N): -0.452 ----- ----- ----- ----- -0.125 RESID 35 (F): -2.167 ----- ----- ----- ----- 0.820 RESID 36 (C): -1.872 ----- ----- ----- ----- 0.379 RESID 37 (L): -2.882 ----- ----- ----- ----- -0.370 RESID 38 (I): 0.849 ----- ----- ----- ----- -0.027 RESID 39 (L): -0.402 ----- ----- ----- ----- 0.410 RESID 40 (I): -0.476 ----- ----- ----- ----- -0.113 RESID 41 (C): -1.010 ----- ----- ----- ----- -0.452 RESID 42 (L): -2.130 ----- ----- ----- ----- 0.211 RESID 43 (L): -0.596 ----- ----- ----- ----- 0.241 RESID 44 (L): -2.703 ----- ----- ----- ----- -0.043 RESID 45 (I): -2.224 ----- ----- ----- ----- 0.476 RESID 46 (C): -1.579 ----- ----- ----- ----- 0.315 RESID 47 (I): -4.089 ----- ----- ----- ----- 0.032 RESID 48 (I): -2.416 ----- ----- ----- ----- 0.176 RESID 49 (V): -4.633 ----- ----- ----- ----- 0.197 RESID 50 (M): -1.449 ----- ----- ----- ----- -0.508 RESID 51 (L): -1.416 ----- ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 45 Average Difference: 0.935 +/- 1.856 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 45 Average Difference: -0.037 +/- 0.345 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 120.888 0.912 RESID 2 (E): H 9.240 9.240 8.764 0.476 RESID 3 (K): N 120.200 120.200 119.225 0.975 RESID 3 (K): H 8.270 8.270 8.410 -0.140 RESID 4 (V): N 117.600 117.600 119.799 -2.199 RESID 4 (V): H 7.750 7.750 7.301 0.449 RESID 5 (Q): N 120.800 120.800 118.729 2.071 RESID 5 (Q): H 8.190 8.190 8.207 -0.017 RESID 6 (Y): N 119.300 119.300 122.934 -3.634 RESID 6 (Y): H 8.020 8.020 8.428 -0.408 RESID 7 (L): N 120.400 120.400 119.363 1.037 RESID 7 (L): H 8.110 8.110 8.295 -0.185 RESID 8 (T): N 111.200 111.200 116.297 -5.097 RESID 8 (T): H 7.890 7.890 7.779 0.111 RESID 9 (R): N 120.700 120.700 121.534 -0.834 RESID 9 (R): H 8.220 8.220 8.563 -0.343 RESID 10 (S): N 114.500 114.500 114.509 -0.009 RESID 10 (S): H 7.990 7.990 8.089 -0.099 RESID 11 (A): N 124.000 124.000 123.815 0.185 RESID 11 (A): H 8.060 8.060 7.664 0.396 RESID 12 (I): N 115.900 115.900 118.501 -2.601 RESID 12 (I): H 7.780 7.780 7.829 -0.049 RESID 13 (R): N 121.100 121.100 119.391 1.709 RESID 13 (R): H 7.910 7.910 8.307 -0.397 RESID 14 (R): N 120.270 120.270 119.495 0.775 RESID 14 (R): H 8.060 8.060 8.006 0.054 RESID 18 (I): N 122.100 122.100 122.278 -0.178 RESID 18 (I): H 7.720 7.720 8.433 -0.713 RESID 19 (E): N 124.800 124.800 126.484 -1.684 RESID 19 (E): H 8.250 8.250 8.583 -0.333 RESID 20 (M): N 122.700 122.700 126.428 -3.728 RESID 20 (M): H 8.480 8.480 8.654 -0.174 RESID 22 (Q): N 121.600 121.600 122.102 -0.502 RESID 22 (Q): H 8.710 8.710 8.295 0.415 RESID 23 (Q): N 119.000 119.000 116.557 2.443 RESID 23 (Q): H 8.620 8.620 7.986 0.634 RESID 24 (A): N 122.400 122.400 121.767 0.633 RESID 24 (A): H 7.840 7.840 7.904 -0.064 RESID 26 (Q): N 118.340 118.340 120.842 -2.502 RESID 26 (Q): H 8.780 8.780 8.746 0.034 RESID 27 (N): N 117.920 117.920 116.401 1.519 RESID 27 (N): H 8.000 8.000 8.475 -0.475 RESID 28 (L): N 121.400 121.400 120.593 0.807 RESID 28 (L): H 8.210 8.210 7.544 0.666 RESID 29 (Q): N 117.930 117.930 118.992 -1.062 RESID 29 (Q): H 8.130 8.130 7.978 0.152 RESID 30 (N): N 117.040 117.040 119.554 -2.514 RESID 30 (N): H 8.100 8.100 8.448 -0.348 RESID 31 (L): N 121.200 121.200 121.166 0.034 RESID 31 (L): H 8.060 8.060 7.924 0.136 RESID 32 (F): N 118.310 118.310 118.538 -0.228 RESID 32 (F): H 8.450 8.450 7.657 0.793 RESID 33 (I): N 119.700 119.700 119.916 -0.216 RESID 33 (I): H 8.420 8.420 9.008 -0.588 RESID 34 (N): N 117.580 117.580 118.426 -0.846 RESID 34 (N): H 8.030 8.030 8.172 -0.142 RESID 35 (F): N 119.400 119.400 121.686 -2.286 RESID 35 (F): H 8.570 8.570 8.442 0.128 RESID 36 (C): N 116.680 116.680 118.528 -1.848 RESID 36 (C): H 8.160 8.160 8.394 -0.234 RESID 37 (L): N 118.190 118.190 121.352 -3.162 RESID 37 (L): H 8.170 8.170 8.463 -0.293 RESID 38 (I): N 119.700 119.700 119.349 0.351 RESID 38 (I): H 8.390 8.390 8.396 -0.006 RESID 39 (L): N 119.400 119.400 120.046 -0.646 RESID 39 (L): H 7.990 7.990 7.734 0.256 RESID 40 (I): N 119.250 119.250 119.044 0.206 RESID 40 (I): H 8.140 8.140 7.954 0.186 RESID 41 (C): N 117.800 117.800 118.735 -0.935 RESID 41 (C): H 7.980 7.980 8.379 -0.399 RESID 42 (L): N 117.900 117.900 119.898 -1.998 RESID 42 (L): H 8.290 8.290 8.039 0.251 RESID 43 (L): N 119.700 119.700 120.264 -0.564 RESID 43 (L): H 8.390 8.390 8.164 0.226 RESID 44 (L): N 117.800 117.800 120.254 -2.454 RESID 44 (L): H 8.180 8.180 8.380 -0.200 RESID 45 (I): N 117.690 117.690 119.310 -1.620 RESID 45 (I): H 8.170 8.170 7.406 0.764 RESID 46 (C): N 117.020 117.020 118.352 -1.332 RESID 46 (C): H 8.150 8.150 7.632 0.518 RESID 47 (I): N 117.300 117.300 121.530 -4.230 RESID 47 (I): H 8.230 8.230 8.279 -0.049 RESID 48 (I): N 117.690 117.690 119.914 -2.224 RESID 48 (I): H 8.200 8.200 7.491 0.709 RESID 49 (V): N 115.700 115.700 120.471 -4.771 RESID 49 (V): H 8.340 8.340 7.612 0.728 RESID 50 (M): N 115.500 115.500 116.860 -1.360 RESID 50 (M): H 7.920 7.920 8.260 -0.340 RESID 51 (L): N 118.100 118.100 119.539 -1.439 RESID 51 (L): H 7.880 7.880 7.934 -0.054 N HA C CA CB H RESID 3 (K): 0.975 ----- ----- ----- ----- -0.140 RESID 4 (V): -2.199 ----- ----- ----- ----- 0.449 RESID 5 (Q): 2.071 ----- ----- ----- ----- -0.017 RESID 6 (Y): -3.634 ----- ----- ----- ----- -0.408 RESID 7 (L): 1.037 ----- ----- ----- ----- -0.185 RESID 8 (T): -5.097 ----- ----- ----- ----- 0.111 RESID 9 (R): -0.834 ----- ----- ----- ----- -0.343 RESID 10 (S): -0.009 ----- ----- ----- ----- -0.099 RESID 11 (A): 0.185 ----- ----- ----- ----- 0.396 RESID 12 (I): -2.601 ----- ----- ----- ----- -0.049 RESID 13 (R): 1.709 ----- ----- ----- ----- -0.397 RESID 14 (R): 0.775 ----- ----- ----- ----- 0.054 RESID 18 (I): -0.178 ----- ----- ----- ----- -0.713 RESID 19 (E): -1.684 ----- ----- ----- ----- -0.333 RESID 20 (M): -3.728 ----- ----- ----- ----- -0.174 RESID 22 (Q): -0.502 ----- ----- ----- ----- 0.415 RESID 23 (Q): 2.443 ----- ----- ----- ----- 0.634 RESID 24 (A): 0.633 ----- ----- ----- ----- -0.064 RESID 26 (Q): -2.502 ----- ----- ----- ----- 0.034 RESID 27 (N): 1.519 ----- ----- ----- ----- -0.475 RESID 28 (L): 0.807 ----- ----- ----- ----- 0.666 RESID 29 (Q): -1.062 ----- ----- ----- ----- 0.152 RESID 30 (N): -2.514 ----- ----- ----- ----- -0.348 RESID 31 (L): 0.034 ----- ----- ----- ----- 0.136 RESID 32 (F): -0.228 ----- ----- ----- ----- 0.793 RESID 33 (I): -0.216 ----- ----- ----- ----- -0.588 RESID 34 (N): -0.846 ----- ----- ----- ----- -0.142 RESID 35 (F): -2.286 ----- ----- ----- ----- 0.128 RESID 36 (C): -1.848 ----- ----- ----- ----- -0.234 RESID 37 (L): -3.162 ----- ----- ----- ----- -0.293 RESID 38 (I): 0.351 ----- ----- ----- ----- -0.006 RESID 39 (L): -0.646 ----- ----- ----- ----- 0.256 RESID 40 (I): 0.206 ----- ----- ----- ----- 0.186 RESID 41 (C): -0.935 ----- ----- ----- ----- -0.399 RESID 42 (L): -1.998 ----- ----- ----- ----- 0.251 RESID 43 (L): -0.564 ----- ----- ----- ----- 0.226 RESID 44 (L): -2.454 ----- ----- ----- ----- -0.200 RESID 45 (I): -1.620 ----- ----- ----- ----- 0.764 RESID 46 (C): -1.332 ----- ----- ----- ----- 0.518 RESID 47 (I): -4.230 ----- ----- ----- ----- -0.049 RESID 48 (I): -2.224 ----- ----- ----- ----- 0.709 RESID 49 (V): -4.771 ----- ----- ----- ----- 0.728 RESID 50 (M): -1.360 ----- ----- ----- ----- -0.340 RESID 51 (L): -1.439 ----- ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 45 Average Difference: 1.001 +/- 1.798 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 45 Average Difference: -0.045 +/- 0.389 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.528 -0.728 RESID 2 (E): H 9.240 9.240 8.884 0.356 RESID 3 (K): N 120.200 120.200 118.743 1.457 RESID 3 (K): H 8.270 8.270 8.424 -0.154 RESID 4 (V): N 117.600 117.600 120.209 -2.609 RESID 4 (V): H 7.750 7.750 7.366 0.384 RESID 5 (Q): N 120.800 120.800 118.675 2.125 RESID 5 (Q): H 8.190 8.190 8.022 0.168 RESID 6 (Y): N 119.300 119.300 121.801 -2.501 RESID 6 (Y): H 8.020 8.020 7.773 0.247 RESID 7 (L): N 120.400 120.400 120.094 0.306 RESID 7 (L): H 8.110 8.110 8.574 -0.464 RESID 8 (T): N 111.200 111.200 115.828 -4.628 RESID 8 (T): H 7.890 7.890 8.606 -0.716 RESID 9 (R): N 120.700 120.700 121.613 -0.913 RESID 9 (R): H 8.220 8.220 7.778 0.442 RESID 10 (S): N 114.500 114.500 115.020 -0.520 RESID 10 (S): H 7.990 7.990 8.065 -0.075 RESID 11 (A): N 124.000 124.000 124.561 -0.561 RESID 11 (A): H 8.060 8.060 8.161 -0.101 RESID 12 (I): N 115.900 115.900 118.937 -3.037 RESID 12 (I): H 7.780 7.780 7.937 -0.157 RESID 13 (R): N 121.100 121.100 118.796 2.304 RESID 13 (R): H 7.910 7.910 8.026 -0.116 RESID 14 (R): N 120.270 120.270 117.535 2.735 RESID 14 (R): H 8.060 8.060 7.514 0.546 RESID 18 (I): N 122.100 122.100 121.125 0.975 RESID 18 (I): H 7.720 7.720 7.983 -0.263 RESID 19 (E): N 124.800 124.800 120.175 4.625 RESID 19 (E): H 8.250 8.250 7.816 0.434 RESID 20 (M): N 122.700 122.700 121.514 1.186 RESID 20 (M): H 8.480 8.480 8.477 0.003 RESID 22 (Q): N 121.600 121.600 115.865 5.735 RESID 22 (Q): H 8.710 8.710 8.561 0.149 RESID 23 (Q): N 119.000 119.000 118.340 0.660 RESID 23 (Q): H 8.620 8.620 7.793 0.827 RESID 24 (A): N 122.400 122.400 122.056 0.344 RESID 24 (A): H 7.840 7.840 7.604 0.236 RESID 26 (Q): N 118.340 118.340 120.120 -1.780 RESID 26 (Q): H 8.780 8.780 8.873 -0.093 RESID 27 (N): N 117.920 117.920 117.842 0.078 RESID 27 (N): H 8.000 8.000 8.071 -0.071 RESID 28 (L): N 121.400 121.400 120.669 0.731 RESID 28 (L): H 8.210 8.210 7.704 0.506 RESID 29 (Q): N 117.930 117.930 118.504 -0.574 RESID 29 (Q): H 8.130 8.130 8.282 -0.152 RESID 30 (N): N 117.040 117.040 119.116 -2.076 RESID 30 (N): H 8.100 8.100 8.137 -0.037 RESID 31 (L): N 121.200 121.200 120.848 0.352 RESID 31 (L): H 8.060 8.060 7.336 0.724 RESID 32 (F): N 118.310 118.310 118.435 -0.125 RESID 32 (F): H 8.450 8.450 7.260 1.190 RESID 33 (I): N 119.700 119.700 119.764 -0.064 RESID 33 (I): H 8.420 8.420 8.926 -0.506 RESID 34 (N): N 117.580 117.580 118.735 -1.155 RESID 34 (N): H 8.030 8.030 8.611 -0.581 RESID 35 (F): N 119.400 119.400 121.715 -2.315 RESID 35 (F): H 8.570 8.570 8.405 0.165 RESID 36 (C): N 116.680 116.680 119.010 -2.330 RESID 36 (C): H 8.160 8.160 7.894 0.266 RESID 37 (L): N 118.190 118.190 121.077 -2.887 RESID 37 (L): H 8.170 8.170 8.546 -0.376 RESID 38 (I): N 119.700 119.700 119.277 0.423 RESID 38 (I): H 8.390 8.390 8.429 -0.039 RESID 39 (L): N 119.400 119.400 120.403 -1.003 RESID 39 (L): H 7.990 7.990 7.846 0.144 RESID 40 (I): N 119.250 119.250 120.014 -0.764 RESID 40 (I): H 8.140 8.140 8.355 -0.215 RESID 41 (C): N 117.800 117.800 119.328 -1.528 RESID 41 (C): H 7.980 7.980 8.637 -0.657 RESID 42 (L): N 117.900 117.900 119.984 -2.084 RESID 42 (L): H 8.290 8.290 8.322 -0.032 RESID 43 (L): N 119.700 119.700 120.727 -1.027 RESID 43 (L): H 8.390 8.390 8.080 0.310 RESID 44 (L): N 117.800 117.800 120.040 -2.240 RESID 44 (L): H 8.180 8.180 8.600 -0.420 RESID 45 (I): N 117.690 117.690 119.506 -1.816 RESID 45 (I): H 8.170 8.170 7.878 0.292 RESID 46 (C): N 117.020 117.020 118.757 -1.737 RESID 46 (C): H 8.150 8.150 7.839 0.311 RESID 47 (I): N 117.300 117.300 121.467 -4.167 RESID 47 (I): H 8.230 8.230 8.549 -0.319 RESID 48 (I): N 117.690 117.690 120.251 -2.561 RESID 48 (I): H 8.200 8.200 8.232 -0.032 RESID 49 (V): N 115.700 115.700 120.345 -4.645 RESID 49 (V): H 8.340 8.340 8.186 0.154 RESID 50 (M): N 115.500 115.500 117.346 -1.846 RESID 50 (M): H 7.920 7.920 8.190 -0.270 RESID 51 (L): N 118.100 118.100 119.414 -1.314 RESID 51 (L): H 7.880 7.880 7.862 0.018 N HA C CA CB H RESID 3 (K): 1.457 ----- ----- ----- ----- -0.154 RESID 4 (V): -2.609 ----- ----- ----- ----- 0.384 RESID 5 (Q): 2.125 ----- ----- ----- ----- 0.168 RESID 6 (Y): -2.501 ----- ----- ----- ----- 0.247 RESID 7 (L): 0.306 ----- ----- ----- ----- -0.464 RESID 8 (T): -4.628 ----- ----- ----- ----- -0.716 RESID 9 (R): -0.913 ----- ----- ----- ----- 0.442 RESID 10 (S): -0.520 ----- ----- ----- ----- -0.075 RESID 11 (A): -0.561 ----- ----- ----- ----- -0.101 RESID 12 (I): -3.037 ----- ----- ----- ----- -0.157 RESID 13 (R): 2.304 ----- ----- ----- ----- -0.116 RESID 14 (R): 2.735 ----- ----- ----- ----- 0.546 RESID 18 (I): 0.975 ----- ----- ----- ----- -0.263 RESID 19 (E): 4.625 ----- ----- ----- ----- 0.434 RESID 20 (M): 1.186 ----- ----- ----- ----- 0.003 RESID 22 (Q): 5.735 ----- ----- ----- ----- 0.149 RESID 23 (Q): 0.660 ----- ----- ----- ----- 0.827 RESID 24 (A): 0.344 ----- ----- ----- ----- 0.236 RESID 26 (Q): -1.780 ----- ----- ----- ----- -0.093 RESID 27 (N): 0.078 ----- ----- ----- ----- -0.071 RESID 28 (L): 0.731 ----- ----- ----- ----- 0.506 RESID 29 (Q): -0.574 ----- ----- ----- ----- -0.152 RESID 30 (N): -2.076 ----- ----- ----- ----- -0.037 RESID 31 (L): 0.352 ----- ----- ----- ----- 0.724 RESID 32 (F): -0.125 ----- ----- ----- ----- 1.190 RESID 33 (I): -0.064 ----- ----- ----- ----- -0.506 RESID 34 (N): -1.155 ----- ----- ----- ----- -0.581 RESID 35 (F): -2.315 ----- ----- ----- ----- 0.165 RESID 36 (C): -2.330 ----- ----- ----- ----- 0.266 RESID 37 (L): -2.887 ----- ----- ----- ----- -0.376 RESID 38 (I): 0.423 ----- ----- ----- ----- -0.039 RESID 39 (L): -1.003 ----- ----- ----- ----- 0.144 RESID 40 (I): -0.764 ----- ----- ----- ----- -0.215 RESID 41 (C): -1.528 ----- ----- ----- ----- -0.657 RESID 42 (L): -2.084 ----- ----- ----- ----- -0.032 RESID 43 (L): -1.027 ----- ----- ----- ----- 0.310 RESID 44 (L): -2.240 ----- ----- ----- ----- -0.420 RESID 45 (I): -1.816 ----- ----- ----- ----- 0.292 RESID 46 (C): -1.737 ----- ----- ----- ----- 0.311 RESID 47 (I): -4.167 ----- ----- ----- ----- -0.319 RESID 48 (I): -2.561 ----- ----- ----- ----- -0.032 RESID 49 (V): -4.645 ----- ----- ----- ----- 0.154 RESID 50 (M): -1.846 ----- ----- ----- ----- -0.270 RESID 51 (L): -1.314 ----- ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 45 Average Difference: 0.700 +/- 2.136 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 45 Average Difference: -0.045 +/- 0.394 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.729 -0.929 RESID 2 (E): H 9.240 9.240 8.913 0.327 RESID 3 (K): N 120.200 120.200 119.202 0.998 RESID 3 (K): H 8.270 8.270 8.370 -0.100 RESID 4 (V): N 117.600 117.600 120.403 -2.803 RESID 4 (V): H 7.750 7.750 7.879 -0.129 RESID 5 (Q): N 120.800 120.800 119.161 1.639 RESID 5 (Q): H 8.190 8.190 8.513 -0.323 RESID 6 (Y): N 119.300 119.300 122.468 -3.168 RESID 6 (Y): H 8.020 8.020 8.362 -0.342 RESID 7 (L): N 120.400 120.400 119.827 0.573 RESID 7 (L): H 8.110 8.110 8.457 -0.347 RESID 8 (T): N 111.200 111.200 115.936 -4.736 RESID 8 (T): H 7.890 7.890 8.279 -0.389 RESID 9 (R): N 120.700 120.700 121.627 -0.927 RESID 9 (R): H 8.220 8.220 8.267 -0.047 RESID 10 (S): N 114.500 114.500 115.455 -0.955 RESID 10 (S): H 7.990 7.990 8.198 -0.208 RESID 11 (A): N 124.000 124.000 125.009 -1.009 RESID 11 (A): H 8.060 8.060 8.093 -0.033 RESID 12 (I): N 115.900 115.900 118.429 -2.529 RESID 12 (I): H 7.780 7.780 7.817 -0.037 RESID 13 (R): N 121.100 121.100 118.788 2.312 RESID 13 (R): H 7.910 7.910 8.008 -0.098 RESID 14 (R): N 120.270 120.270 119.713 0.557 RESID 14 (R): H 8.060 8.060 8.208 -0.148 RESID 18 (I): N 122.100 122.100 121.119 0.981 RESID 18 (I): H 7.720 7.720 7.897 -0.177 RESID 19 (E): N 124.800 124.800 117.518 7.282 RESID 19 (E): H 8.250 8.250 9.038 -0.788 RESID 20 (M): N 122.700 122.700 115.102 7.598 RESID 20 (M): H 8.480 8.480 8.145 0.335 RESID 22 (Q): N 121.600 121.600 116.284 5.316 RESID 22 (Q): H 8.710 8.710 8.508 0.202 RESID 23 (Q): N 119.000 119.000 120.363 -1.363 RESID 23 (Q): H 8.620 8.620 7.346 1.274 RESID 24 (A): N 122.400 122.400 126.682 -4.282 RESID 24 (A): H 7.840 7.840 8.017 -0.177 RESID 26 (Q): N 118.340 118.340 122.012 -3.672 RESID 26 (Q): H 8.780 8.780 8.842 -0.062 RESID 27 (N): N 117.920 117.920 118.027 -0.107 RESID 27 (N): H 8.000 8.000 7.984 0.016 RESID 28 (L): N 121.400 121.400 120.051 1.349 RESID 28 (L): H 8.210 8.210 7.860 0.350 RESID 29 (Q): N 117.930 117.930 118.874 -0.944 RESID 29 (Q): H 8.130 8.130 7.820 0.310 RESID 30 (N): N 117.040 117.040 119.261 -2.221 RESID 30 (N): H 8.100 8.100 8.502 -0.402 RESID 31 (L): N 121.200 121.200 121.106 0.094 RESID 31 (L): H 8.060 8.060 7.933 0.127 RESID 32 (F): N 118.310 118.310 118.117 0.193 RESID 32 (F): H 8.450 8.450 7.322 1.128 RESID 33 (I): N 119.700 119.700 119.793 -0.093 RESID 33 (I): H 8.420 8.420 8.766 -0.346 RESID 34 (N): N 117.580 117.580 118.442 -0.862 RESID 34 (N): H 8.030 8.030 8.364 -0.334 RESID 35 (F): N 119.400 119.400 121.696 -2.296 RESID 35 (F): H 8.570 8.570 7.791 0.779 RESID 36 (C): N 116.680 116.680 118.840 -2.160 RESID 36 (C): H 8.160 8.160 7.910 0.250 RESID 37 (L): N 118.190 118.190 121.010 -2.820 RESID 37 (L): H 8.170 8.170 8.564 -0.394 RESID 38 (I): N 119.700 119.700 119.123 0.577 RESID 38 (I): H 8.390 8.390 8.481 -0.091 RESID 39 (L): N 119.400 119.400 120.122 -0.722 RESID 39 (L): H 7.990 7.990 7.717 0.273 RESID 40 (I): N 119.250 119.250 119.486 -0.236 RESID 40 (I): H 8.140 8.140 8.265 -0.125 RESID 41 (C): N 117.800 117.800 118.808 -1.008 RESID 41 (C): H 7.980 7.980 8.363 -0.383 RESID 42 (L): N 117.900 117.900 120.133 -2.233 RESID 42 (L): H 8.290 8.290 8.311 -0.021 RESID 43 (L): N 119.700 119.700 119.733 -0.033 RESID 43 (L): H 8.390 8.390 7.997 0.393 RESID 44 (L): N 117.800 117.800 120.495 -2.695 RESID 44 (L): H 8.180 8.180 8.121 0.059 RESID 45 (I): N 117.690 117.690 120.753 -3.063 RESID 45 (I): H 8.170 8.170 8.012 0.158 RESID 46 (C): N 117.020 117.020 118.284 -1.264 RESID 46 (C): H 8.150 8.150 7.775 0.375 RESID 47 (I): N 117.300 117.300 120.942 -3.642 RESID 47 (I): H 8.230 8.230 7.538 0.692 RESID 48 (I): N 117.690 117.690 120.637 -2.947 RESID 48 (I): H 8.200 8.200 8.368 -0.168 RESID 49 (V): N 115.700 115.700 120.284 -4.584 RESID 49 (V): H 8.340 8.340 8.352 -0.012 RESID 50 (M): N 115.500 115.500 118.110 -2.610 RESID 50 (M): H 7.920 7.920 8.088 -0.168 RESID 51 (L): N 118.100 118.100 119.568 -1.468 RESID 51 (L): H 7.880 7.880 8.045 -0.165 N HA C CA CB H RESID 3 (K): 0.998 ----- ----- ----- ----- -0.100 RESID 4 (V): -2.803 ----- ----- ----- ----- -0.129 RESID 5 (Q): 1.639 ----- ----- ----- ----- -0.323 RESID 6 (Y): -3.168 ----- ----- ----- ----- -0.342 RESID 7 (L): 0.573 ----- ----- ----- ----- -0.347 RESID 8 (T): -4.736 ----- ----- ----- ----- -0.389 RESID 9 (R): -0.927 ----- ----- ----- ----- -0.047 RESID 10 (S): -0.955 ----- ----- ----- ----- -0.208 RESID 11 (A): -1.009 ----- ----- ----- ----- -0.033 RESID 12 (I): -2.529 ----- ----- ----- ----- -0.037 RESID 13 (R): 2.312 ----- ----- ----- ----- -0.098 RESID 14 (R): 0.557 ----- ----- ----- ----- -0.148 RESID 18 (I): 0.981 ----- ----- ----- ----- -0.177 RESID 19 (E): 7.282 ----- ----- ----- ----- -0.788 RESID 20 (M): 7.598 ----- ----- ----- ----- 0.335 RESID 22 (Q): 5.316 ----- ----- ----- ----- 0.202 RESID 23 (Q): -1.363 ----- ----- ----- ----- 1.274 RESID 24 (A): -4.282 ----- ----- ----- ----- -0.177 RESID 26 (Q): -3.672 ----- ----- ----- ----- -0.062 RESID 27 (N): -0.107 ----- ----- ----- ----- 0.016 RESID 28 (L): 1.349 ----- ----- ----- ----- 0.350 RESID 29 (Q): -0.944 ----- ----- ----- ----- 0.310 RESID 30 (N): -2.221 ----- ----- ----- ----- -0.402 RESID 31 (L): 0.094 ----- ----- ----- ----- 0.127 RESID 32 (F): 0.193 ----- ----- ----- ----- 1.128 RESID 33 (I): -0.093 ----- ----- ----- ----- -0.346 RESID 34 (N): -0.862 ----- ----- ----- ----- -0.334 RESID 35 (F): -2.296 ----- ----- ----- ----- 0.779 RESID 36 (C): -2.160 ----- ----- ----- ----- 0.250 RESID 37 (L): -2.820 ----- ----- ----- ----- -0.394 RESID 38 (I): 0.577 ----- ----- ----- ----- -0.091 RESID 39 (L): -0.722 ----- ----- ----- ----- 0.273 RESID 40 (I): -0.236 ----- ----- ----- ----- -0.125 RESID 41 (C): -1.008 ----- ----- ----- ----- -0.383 RESID 42 (L): -2.233 ----- ----- ----- ----- -0.021 RESID 43 (L): -0.033 ----- ----- ----- ----- 0.393 RESID 44 (L): -2.695 ----- ----- ----- ----- 0.059 RESID 45 (I): -3.063 ----- ----- ----- ----- 0.158 RESID 46 (C): -1.264 ----- ----- ----- ----- 0.375 RESID 47 (I): -3.642 ----- ----- ----- ----- 0.692 RESID 48 (I): -2.947 ----- ----- ----- ----- -0.168 RESID 49 (V): -4.584 ----- ----- ----- ----- -0.012 RESID 50 (M): -2.610 ----- ----- ----- ----- -0.168 RESID 51 (L): -1.468 ----- ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 45 Average Difference: 0.776 +/- 2.654 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 45 Average Difference: -0.023 +/- 0.399 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.299 0.501 RESID 2 (E): H 9.240 9.240 8.729 0.511 RESID 3 (K): N 120.200 120.200 119.288 0.912 RESID 3 (K): H 8.270 8.270 8.367 -0.097 RESID 4 (V): N 117.600 117.600 120.401 -2.801 RESID 4 (V): H 7.750 7.750 7.895 -0.145 RESID 5 (Q): N 120.800 120.800 119.274 1.526 RESID 5 (Q): H 8.190 8.190 8.521 -0.331 RESID 6 (Y): N 119.300 119.300 122.391 -3.091 RESID 6 (Y): H 8.020 8.020 8.401 -0.381 RESID 7 (L): N 120.400 120.400 119.797 0.603 RESID 7 (L): H 8.110 8.110 8.405 -0.295 RESID 8 (T): N 111.200 111.200 115.987 -4.787 RESID 8 (T): H 7.890 7.890 8.295 -0.405 RESID 9 (R): N 120.700 120.700 121.612 -0.912 RESID 9 (R): H 8.220 8.220 8.295 -0.075 RESID 10 (S): N 114.500 114.500 115.249 -0.749 RESID 10 (S): H 7.990 7.990 8.169 -0.179 RESID 11 (A): N 124.000 124.000 124.827 -0.827 RESID 11 (A): H 8.060 8.060 8.052 0.008 RESID 12 (I): N 115.900 115.900 118.500 -2.600 RESID 12 (I): H 7.780 7.780 7.939 -0.159 RESID 13 (R): N 121.100 121.100 118.767 2.333 RESID 13 (R): H 7.910 7.910 7.993 -0.083 RESID 14 (R): N 120.270 120.270 119.502 0.768 RESID 14 (R): H 8.060 8.060 7.962 0.098 RESID 18 (I): N 122.100 122.100 120.004 2.096 RESID 18 (I): H 7.720 7.720 8.204 -0.484 RESID 19 (E): N 124.800 124.800 127.419 -2.619 RESID 19 (E): H 8.250 8.250 8.390 -0.140 RESID 20 (M): N 122.700 122.700 120.954 1.746 RESID 20 (M): H 8.480 8.480 8.543 -0.063 RESID 22 (Q): N 121.600 121.600 119.821 1.779 RESID 22 (Q): H 8.710 8.710 8.759 -0.049 RESID 23 (Q): N 119.000 119.000 116.739 2.261 RESID 23 (Q): H 8.620 8.620 7.713 0.907 RESID 24 (A): N 122.400 122.400 121.660 0.740 RESID 24 (A): H 7.840 7.840 8.266 -0.426 RESID 26 (Q): N 118.340 118.340 119.837 -1.497 RESID 26 (Q): H 8.780 8.780 8.347 0.433 RESID 27 (N): N 117.920 117.920 117.854 0.066 RESID 27 (N): H 8.000 8.000 7.799 0.201 RESID 28 (L): N 121.400 121.400 120.542 0.858 RESID 28 (L): H 8.210 8.210 8.279 -0.069 RESID 29 (Q): N 117.930 117.930 119.044 -1.114 RESID 29 (Q): H 8.130 8.130 8.675 -0.545 RESID 30 (N): N 117.040 117.040 119.773 -2.733 RESID 30 (N): H 8.100 8.100 8.371 -0.271 RESID 31 (L): N 121.200 121.200 121.308 -0.108 RESID 31 (L): H 8.060 8.060 7.900 0.160 RESID 32 (F): N 118.310 118.310 118.594 -0.284 RESID 32 (F): H 8.450 8.450 7.715 0.735 RESID 33 (I): N 119.700 119.700 119.685 0.015 RESID 33 (I): H 8.420 8.420 9.007 -0.587 RESID 34 (N): N 117.580 117.580 118.574 -0.994 RESID 34 (N): H 8.030 8.030 8.149 -0.119 RESID 35 (F): N 119.400 119.400 121.526 -2.126 RESID 35 (F): H 8.570 8.570 8.503 0.067 RESID 36 (C): N 116.680 116.680 118.727 -2.047 RESID 36 (C): H 8.160 8.160 8.319 -0.159 RESID 37 (L): N 118.190 118.190 121.010 -2.820 RESID 37 (L): H 8.170 8.170 8.598 -0.428 RESID 38 (I): N 119.700 119.700 119.043 0.657 RESID 38 (I): H 8.390 8.390 8.320 0.070 RESID 39 (L): N 119.400 119.400 120.226 -0.826 RESID 39 (L): H 7.990 7.990 7.662 0.328 RESID 40 (I): N 119.250 119.250 119.644 -0.394 RESID 40 (I): H 8.140 8.140 8.255 -0.115 RESID 41 (C): N 117.800 117.800 119.061 -1.261 RESID 41 (C): H 7.980 7.980 8.445 -0.465 RESID 42 (L): N 117.900 117.900 119.892 -1.992 RESID 42 (L): H 8.290 8.290 8.236 0.054 RESID 43 (L): N 119.700 119.700 120.380 -0.680 RESID 43 (L): H 8.390 8.390 8.170 0.220 RESID 44 (L): N 117.800 117.800 119.697 -1.897 RESID 44 (L): H 8.180 8.180 8.485 -0.305 RESID 45 (I): N 117.690 117.690 119.222 -1.532 RESID 45 (I): H 8.170 8.170 7.697 0.473 RESID 46 (C): N 117.020 117.020 118.702 -1.682 RESID 46 (C): H 8.150 8.150 7.766 0.384 RESID 47 (I): N 117.300 117.300 121.384 -4.084 RESID 47 (I): H 8.230 8.230 8.011 0.219 RESID 48 (I): N 117.690 117.690 120.676 -2.986 RESID 48 (I): H 8.200 8.200 8.334 -0.134 RESID 49 (V): N 115.700 115.700 120.214 -4.514 RESID 49 (V): H 8.340 8.340 8.344 -0.004 RESID 50 (M): N 115.500 115.500 118.234 -2.734 RESID 50 (M): H 7.920 7.920 8.150 -0.230 RESID 51 (L): N 118.100 118.100 119.983 -1.883 RESID 51 (L): H 7.880 7.880 7.917 -0.037 N HA C CA CB H RESID 3 (K): 0.912 ----- ----- ----- ----- -0.097 RESID 4 (V): -2.801 ----- ----- ----- ----- -0.145 RESID 5 (Q): 1.526 ----- ----- ----- ----- -0.331 RESID 6 (Y): -3.091 ----- ----- ----- ----- -0.381 RESID 7 (L): 0.603 ----- ----- ----- ----- -0.295 RESID 8 (T): -4.787 ----- ----- ----- ----- -0.405 RESID 9 (R): -0.912 ----- ----- ----- ----- -0.075 RESID 10 (S): -0.749 ----- ----- ----- ----- -0.179 RESID 11 (A): -0.827 ----- ----- ----- ----- 0.008 RESID 12 (I): -2.600 ----- ----- ----- ----- -0.159 RESID 13 (R): 2.333 ----- ----- ----- ----- -0.083 RESID 14 (R): 0.768 ----- ----- ----- ----- 0.098 RESID 18 (I): 2.096 ----- ----- ----- ----- -0.484 RESID 19 (E): -2.619 ----- ----- ----- ----- -0.140 RESID 20 (M): 1.746 ----- ----- ----- ----- -0.063 RESID 22 (Q): 1.779 ----- ----- ----- ----- -0.049 RESID 23 (Q): 2.261 ----- ----- ----- ----- 0.907 RESID 24 (A): 0.740 ----- ----- ----- ----- -0.426 RESID 26 (Q): -1.497 ----- ----- ----- ----- 0.433 RESID 27 (N): 0.066 ----- ----- ----- ----- 0.201 RESID 28 (L): 0.858 ----- ----- ----- ----- -0.069 RESID 29 (Q): -1.114 ----- ----- ----- ----- -0.545 RESID 30 (N): -2.733 ----- ----- ----- ----- -0.271 RESID 31 (L): -0.108 ----- ----- ----- ----- 0.160 RESID 32 (F): -0.284 ----- ----- ----- ----- 0.735 RESID 33 (I): 0.015 ----- ----- ----- ----- -0.587 RESID 34 (N): -0.994 ----- ----- ----- ----- -0.119 RESID 35 (F): -2.126 ----- ----- ----- ----- 0.067 RESID 36 (C): -2.047 ----- ----- ----- ----- -0.159 RESID 37 (L): -2.820 ----- ----- ----- ----- -0.428 RESID 38 (I): 0.657 ----- ----- ----- ----- 0.070 RESID 39 (L): -0.826 ----- ----- ----- ----- 0.328 RESID 40 (I): -0.394 ----- ----- ----- ----- -0.115 RESID 41 (C): -1.261 ----- ----- ----- ----- -0.465 RESID 42 (L): -1.992 ----- ----- ----- ----- 0.054 RESID 43 (L): -0.680 ----- ----- ----- ----- 0.220 RESID 44 (L): -1.897 ----- ----- ----- ----- -0.305 RESID 45 (I): -1.532 ----- ----- ----- ----- 0.473 RESID 46 (C): -1.682 ----- ----- ----- ----- 0.384 RESID 47 (I): -4.084 ----- ----- ----- ----- 0.219 RESID 48 (I): -2.986 ----- ----- ----- ----- -0.134 RESID 49 (V): -4.514 ----- ----- ----- ----- -0.004 RESID 50 (M): -2.734 ----- ----- ----- ----- -0.230 RESID 51 (L): -1.883 ----- ----- ----- ----- -0.037 DATA CS_STAT_INFO N RMS: 2.025 ppm Count: 45 Average Difference: 0.927 +/- 1.821 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 45 Average Difference: 0.043 +/- 0.330 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.770 -0.970 RESID 2 (E): H 9.240 9.240 8.926 0.314 RESID 3 (K): N 120.200 120.200 119.869 0.331 RESID 3 (K): H 8.270 8.270 8.366 -0.096 RESID 4 (V): N 117.600 117.600 120.458 -2.858 RESID 4 (V): H 7.750 7.750 7.896 -0.146 RESID 5 (Q): N 120.800 120.800 119.247 1.553 RESID 5 (Q): H 8.190 8.190 8.650 -0.460 RESID 6 (Y): N 119.300 119.300 122.206 -2.906 RESID 6 (Y): H 8.020 8.020 8.420 -0.400 RESID 7 (L): N 120.400 120.400 119.893 0.507 RESID 7 (L): H 8.110 8.110 8.533 -0.423 RESID 8 (T): N 111.200 111.200 116.120 -4.920 RESID 8 (T): H 7.890 7.890 8.390 -0.500 RESID 9 (R): N 120.700 120.700 121.651 -0.951 RESID 9 (R): H 8.220 8.220 8.294 -0.074 RESID 10 (S): N 114.500 114.500 115.120 -0.620 RESID 10 (S): H 7.990 7.990 8.160 -0.170 RESID 11 (A): N 124.000 124.000 124.923 -0.923 RESID 11 (A): H 8.060 8.060 8.197 -0.137 RESID 12 (I): N 115.900 115.900 118.618 -2.718 RESID 12 (I): H 7.780 7.780 8.093 -0.313 RESID 13 (R): N 121.100 121.100 118.679 2.421 RESID 13 (R): H 7.910 7.910 7.971 -0.061 RESID 14 (R): N 120.270 120.270 119.401 0.869 RESID 14 (R): H 8.060 8.060 8.113 -0.053 RESID 18 (I): N 122.100 122.100 120.055 2.045 RESID 18 (I): H 7.720 7.720 8.007 -0.287 RESID 19 (E): N 124.800 124.800 123.209 1.591 RESID 19 (E): H 8.250 8.250 7.860 0.390 RESID 20 (M): N 122.700 122.700 122.822 -0.122 RESID 20 (M): H 8.480 8.480 8.157 0.323 RESID 22 (Q): N 121.600 121.600 117.820 3.780 RESID 22 (Q): H 8.710 8.710 8.281 0.429 RESID 23 (Q): N 119.000 119.000 118.382 0.618 RESID 23 (Q): H 8.620 8.620 7.494 1.126 RESID 24 (A): N 122.400 122.400 123.702 -1.302 RESID 24 (A): H 7.840 7.840 7.532 0.308 RESID 26 (Q): N 118.340 118.340 119.565 -1.225 RESID 26 (Q): H 8.780 8.780 8.730 0.050 RESID 27 (N): N 117.920 117.920 118.210 -0.290 RESID 27 (N): H 8.000 8.000 8.388 -0.388 RESID 28 (L): N 121.400 121.400 119.325 2.075 RESID 28 (L): H 8.210 8.210 8.079 0.131 RESID 29 (Q): N 117.930 117.930 118.877 -0.947 RESID 29 (Q): H 8.130 8.130 7.557 0.573 RESID 30 (N): N 117.040 117.040 119.896 -2.856 RESID 30 (N): H 8.100 8.100 8.320 -0.220 RESID 31 (L): N 121.200 121.200 121.376 -0.176 RESID 31 (L): H 8.060 8.060 7.744 0.316 RESID 32 (F): N 118.310 118.310 118.503 -0.193 RESID 32 (F): H 8.450 8.450 7.409 1.041 RESID 33 (I): N 119.700 119.700 119.779 -0.079 RESID 33 (I): H 8.420 8.420 8.988 -0.568 RESID 34 (N): N 117.580 117.580 118.608 -1.028 RESID 34 (N): H 8.030 8.030 8.393 -0.363 RESID 35 (F): N 119.400 119.400 121.590 -2.190 RESID 35 (F): H 8.570 8.570 8.479 0.091 RESID 36 (C): N 116.680 116.680 118.805 -2.125 RESID 36 (C): H 8.160 8.160 8.235 -0.075 RESID 37 (L): N 118.190 118.190 121.037 -2.847 RESID 37 (L): H 8.170 8.170 8.561 -0.391 RESID 38 (I): N 119.700 119.700 119.388 0.312 RESID 38 (I): H 8.390 8.390 8.319 0.071 RESID 39 (L): N 119.400 119.400 120.313 -0.913 RESID 39 (L): H 7.990 7.990 7.857 0.133 RESID 40 (I): N 119.250 119.250 119.935 -0.685 RESID 40 (I): H 8.140 8.140 8.395 -0.255 RESID 41 (C): N 117.800 117.800 119.127 -1.327 RESID 41 (C): H 7.980 7.980 8.544 -0.564 RESID 42 (L): N 117.900 117.900 119.863 -1.963 RESID 42 (L): H 8.290 8.290 8.248 0.042 RESID 43 (L): N 119.700 119.700 120.729 -1.029 RESID 43 (L): H 8.390 8.390 7.956 0.434 RESID 44 (L): N 117.800 117.800 119.879 -2.079 RESID 44 (L): H 8.180 8.180 8.583 -0.403 RESID 45 (I): N 117.690 117.690 119.372 -1.682 RESID 45 (I): H 8.170 8.170 7.661 0.509 RESID 46 (C): N 117.020 117.020 118.684 -1.664 RESID 46 (C): H 8.150 8.150 7.755 0.395 RESID 47 (I): N 117.300 117.300 121.738 -4.438 RESID 47 (I): H 8.230 8.230 8.597 -0.367 RESID 48 (I): N 117.690 117.690 120.336 -2.646 RESID 48 (I): H 8.200 8.200 8.141 0.059 RESID 49 (V): N 115.700 115.700 120.180 -4.480 RESID 49 (V): H 8.340 8.340 8.067 0.273 RESID 50 (M): N 115.500 115.500 118.312 -2.812 RESID 50 (M): H 7.920 7.920 8.201 -0.281 RESID 51 (L): N 118.100 118.100 120.025 -1.925 RESID 51 (L): H 7.880 7.880 7.843 0.037 N HA C CA CB H RESID 3 (K): 0.331 ----- ----- ----- ----- -0.096 RESID 4 (V): -2.858 ----- ----- ----- ----- -0.146 RESID 5 (Q): 1.553 ----- ----- ----- ----- -0.460 RESID 6 (Y): -2.906 ----- ----- ----- ----- -0.400 RESID 7 (L): 0.507 ----- ----- ----- ----- -0.423 RESID 8 (T): -4.920 ----- ----- ----- ----- -0.500 RESID 9 (R): -0.951 ----- ----- ----- ----- -0.074 RESID 10 (S): -0.620 ----- ----- ----- ----- -0.170 RESID 11 (A): -0.923 ----- ----- ----- ----- -0.137 RESID 12 (I): -2.718 ----- ----- ----- ----- -0.313 RESID 13 (R): 2.421 ----- ----- ----- ----- -0.061 RESID 14 (R): 0.869 ----- ----- ----- ----- -0.053 RESID 18 (I): 2.045 ----- ----- ----- ----- -0.287 RESID 19 (E): 1.591 ----- ----- ----- ----- 0.390 RESID 20 (M): -0.122 ----- ----- ----- ----- 0.323 RESID 22 (Q): 3.780 ----- ----- ----- ----- 0.429 RESID 23 (Q): 0.618 ----- ----- ----- ----- 1.126 RESID 24 (A): -1.302 ----- ----- ----- ----- 0.308 RESID 26 (Q): -1.225 ----- ----- ----- ----- 0.050 RESID 27 (N): -0.290 ----- ----- ----- ----- -0.388 RESID 28 (L): 2.075 ----- ----- ----- ----- 0.131 RESID 29 (Q): -0.947 ----- ----- ----- ----- 0.573 RESID 30 (N): -2.856 ----- ----- ----- ----- -0.220 RESID 31 (L): -0.176 ----- ----- ----- ----- 0.316 RESID 32 (F): -0.193 ----- ----- ----- ----- 1.041 RESID 33 (I): -0.079 ----- ----- ----- ----- -0.568 RESID 34 (N): -1.028 ----- ----- ----- ----- -0.363 RESID 35 (F): -2.190 ----- ----- ----- ----- 0.091 RESID 36 (C): -2.125 ----- ----- ----- ----- -0.075 RESID 37 (L): -2.847 ----- ----- ----- ----- -0.391 RESID 38 (I): 0.312 ----- ----- ----- ----- 0.071 RESID 39 (L): -0.913 ----- ----- ----- ----- 0.133 RESID 40 (I): -0.685 ----- ----- ----- ----- -0.255 RESID 41 (C): -1.327 ----- ----- ----- ----- -0.564 RESID 42 (L): -1.963 ----- ----- ----- ----- 0.042 RESID 43 (L): -1.029 ----- ----- ----- ----- 0.434 RESID 44 (L): -2.079 ----- ----- ----- ----- -0.403 RESID 45 (I): -1.682 ----- ----- ----- ----- 0.509 RESID 46 (C): -1.664 ----- ----- ----- ----- 0.395 RESID 47 (I): -4.438 ----- ----- ----- ----- -0.367 RESID 48 (I): -2.646 ----- ----- ----- ----- 0.059 RESID 49 (V): -4.480 ----- ----- ----- ----- 0.273 RESID 50 (M): -2.812 ----- ----- ----- ----- -0.281 RESID 51 (L): -1.925 ----- ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 2.074 ppm Count: 45 Average Difference: 0.973 +/- 1.853 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 45 Average Difference: -0.001 +/- 0.393 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.786 -0.986 RESID 2 (E): H 9.240 9.240 8.923 0.317 RESID 3 (K): N 120.200 120.200 119.785 0.415 RESID 3 (K): H 8.270 8.270 8.373 -0.103 RESID 4 (V): N 117.600 117.600 120.731 -3.131 RESID 4 (V): H 7.750 7.750 7.898 -0.148 RESID 5 (Q): N 120.800 120.800 119.348 1.452 RESID 5 (Q): H 8.190 8.190 8.669 -0.479 RESID 6 (Y): N 119.300 119.300 122.201 -2.901 RESID 6 (Y): H 8.020 8.020 8.434 -0.414 RESID 7 (L): N 120.400 120.400 119.786 0.614 RESID 7 (L): H 8.110 8.110 8.530 -0.420 RESID 8 (T): N 111.200 111.200 116.320 -5.120 RESID 8 (T): H 7.890 7.890 8.311 -0.421 RESID 9 (R): N 120.700 120.700 121.652 -0.952 RESID 9 (R): H 8.220 8.220 8.279 -0.059 RESID 10 (S): N 114.500 114.500 115.369 -0.869 RESID 10 (S): H 7.990 7.990 8.165 -0.175 RESID 11 (A): N 124.000 124.000 124.963 -0.963 RESID 11 (A): H 8.060 8.060 8.094 -0.034 RESID 12 (I): N 115.900 115.900 118.307 -2.407 RESID 12 (I): H 7.780 7.780 8.029 -0.249 RESID 13 (R): N 121.100 121.100 120.038 1.062 RESID 13 (R): H 7.910 7.910 7.968 -0.058 RESID 14 (R): N 120.270 120.270 118.025 2.245 RESID 14 (R): H 8.060 8.060 7.998 0.062 RESID 18 (I): N 122.100 122.100 123.602 -1.502 RESID 18 (I): H 7.720 7.720 7.601 0.119 RESID 19 (E): N 124.800 124.800 127.773 -2.973 RESID 19 (E): H 8.250 8.250 8.577 -0.327 RESID 20 (M): N 122.700 122.700 123.312 -0.612 RESID 20 (M): H 8.480 8.480 8.503 -0.023 RESID 22 (Q): N 121.600 121.600 116.450 5.150 RESID 22 (Q): H 8.710 8.710 8.226 0.484 RESID 23 (Q): N 119.000 119.000 118.850 0.150 RESID 23 (Q): H 8.620 8.620 7.373 1.247 RESID 24 (A): N 122.400 122.400 126.587 -4.187 RESID 24 (A): H 7.840 7.840 7.697 0.143 RESID 26 (Q): N 118.340 118.340 115.846 2.494 RESID 26 (Q): H 8.780 8.780 8.660 0.120 RESID 27 (N): N 117.920 117.920 117.862 0.058 RESID 27 (N): H 8.000 8.000 7.889 0.111 RESID 28 (L): N 121.400 121.400 120.377 1.023 RESID 28 (L): H 8.210 8.210 8.180 0.030 RESID 29 (Q): N 117.930 117.930 118.999 -1.069 RESID 29 (Q): H 8.130 8.130 8.197 -0.067 RESID 30 (N): N 117.040 117.040 119.328 -2.288 RESID 30 (N): H 8.100 8.100 7.619 0.481 RESID 31 (L): N 121.200 121.200 121.242 -0.042 RESID 31 (L): H 8.060 8.060 7.912 0.148 RESID 32 (F): N 118.310 118.310 117.914 0.396 RESID 32 (F): H 8.450 8.450 7.752 0.698 RESID 33 (I): N 119.700 119.700 119.864 -0.164 RESID 33 (I): H 8.420 8.420 8.754 -0.334 RESID 34 (N): N 117.580 117.580 118.339 -0.759 RESID 34 (N): H 8.030 8.030 8.269 -0.239 RESID 35 (F): N 119.400 119.400 121.480 -2.080 RESID 35 (F): H 8.570 8.570 7.810 0.760 RESID 36 (C): N 116.680 116.680 118.340 -1.660 RESID 36 (C): H 8.160 8.160 7.874 0.286 RESID 37 (L): N 118.190 118.190 121.497 -3.307 RESID 37 (L): H 8.170 8.170 8.358 -0.188 RESID 38 (I): N 119.700 119.700 119.635 0.065 RESID 38 (I): H 8.390 8.390 8.505 -0.115 RESID 39 (L): N 119.400 119.400 120.031 -0.631 RESID 39 (L): H 7.990 7.990 7.735 0.255 RESID 40 (I): N 119.250 119.250 119.464 -0.214 RESID 40 (I): H 8.140 8.140 7.754 0.386 RESID 41 (C): N 117.800 117.800 118.884 -1.084 RESID 41 (C): H 7.980 7.980 8.435 -0.455 RESID 42 (L): N 117.900 117.900 119.929 -2.029 RESID 42 (L): H 8.290 8.290 8.329 -0.039 RESID 43 (L): N 119.700 119.700 119.927 -0.227 RESID 43 (L): H 8.390 8.390 7.981 0.409 RESID 44 (L): N 117.800 117.800 120.489 -2.689 RESID 44 (L): H 8.180 8.180 8.097 0.083 RESID 45 (I): N 117.690 117.690 120.669 -2.979 RESID 45 (I): H 8.170 8.170 7.988 0.182 RESID 46 (C): N 117.020 117.020 118.313 -1.293 RESID 46 (C): H 8.150 8.150 7.671 0.479 RESID 47 (I): N 117.300 117.300 120.959 -3.659 RESID 47 (I): H 8.230 8.230 7.463 0.767 RESID 48 (I): N 117.690 117.690 120.631 -2.941 RESID 48 (I): H 8.200 8.200 8.414 -0.214 RESID 49 (V): N 115.700 115.700 120.416 -4.716 RESID 49 (V): H 8.340 8.340 8.395 -0.055 RESID 50 (M): N 115.500 115.500 118.003 -2.503 RESID 50 (M): H 7.920 7.920 8.103 -0.183 RESID 51 (L): N 118.100 118.100 119.285 -1.185 RESID 51 (L): H 7.880 7.880 7.974 -0.094 N HA C CA CB H RESID 3 (K): 0.415 ----- ----- ----- ----- -0.103 RESID 4 (V): -3.131 ----- ----- ----- ----- -0.148 RESID 5 (Q): 1.452 ----- ----- ----- ----- -0.479 RESID 6 (Y): -2.901 ----- ----- ----- ----- -0.414 RESID 7 (L): 0.614 ----- ----- ----- ----- -0.420 RESID 8 (T): -5.120 ----- ----- ----- ----- -0.421 RESID 9 (R): -0.952 ----- ----- ----- ----- -0.059 RESID 10 (S): -0.869 ----- ----- ----- ----- -0.175 RESID 11 (A): -0.963 ----- ----- ----- ----- -0.034 RESID 12 (I): -2.407 ----- ----- ----- ----- -0.249 RESID 13 (R): 1.062 ----- ----- ----- ----- -0.058 RESID 14 (R): 2.245 ----- ----- ----- ----- 0.062 RESID 18 (I): -1.502 ----- ----- ----- ----- 0.119 RESID 19 (E): -2.973 ----- ----- ----- ----- -0.327 RESID 20 (M): -0.612 ----- ----- ----- ----- -0.023 RESID 22 (Q): 5.150 ----- ----- ----- ----- 0.484 RESID 23 (Q): 0.150 ----- ----- ----- ----- 1.247 RESID 24 (A): -4.187 ----- ----- ----- ----- 0.143 RESID 26 (Q): 2.494 ----- ----- ----- ----- 0.120 RESID 27 (N): 0.058 ----- ----- ----- ----- 0.111 RESID 28 (L): 1.023 ----- ----- ----- ----- 0.030 RESID 29 (Q): -1.069 ----- ----- ----- ----- -0.067 RESID 30 (N): -2.288 ----- ----- ----- ----- 0.481 RESID 31 (L): -0.042 ----- ----- ----- ----- 0.148 RESID 32 (F): 0.396 ----- ----- ----- ----- 0.698 RESID 33 (I): -0.164 ----- ----- ----- ----- -0.334 RESID 34 (N): -0.759 ----- ----- ----- ----- -0.239 RESID 35 (F): -2.080 ----- ----- ----- ----- 0.760 RESID 36 (C): -1.660 ----- ----- ----- ----- 0.286 RESID 37 (L): -3.307 ----- ----- ----- ----- -0.188 RESID 38 (I): 0.065 ----- ----- ----- ----- -0.115 RESID 39 (L): -0.631 ----- ----- ----- ----- 0.255 RESID 40 (I): -0.214 ----- ----- ----- ----- 0.386 RESID 41 (C): -1.084 ----- ----- ----- ----- -0.455 RESID 42 (L): -2.029 ----- ----- ----- ----- -0.039 RESID 43 (L): -0.227 ----- ----- ----- ----- 0.409 RESID 44 (L): -2.689 ----- ----- ----- ----- 0.083 RESID 45 (I): -2.979 ----- ----- ----- ----- 0.182 RESID 46 (C): -1.293 ----- ----- ----- ----- 0.479 RESID 47 (I): -3.659 ----- ----- ----- ----- 0.767 RESID 48 (I): -2.941 ----- ----- ----- ----- -0.214 RESID 49 (V): -4.716 ----- ----- ----- ----- -0.055 RESID 50 (M): -2.503 ----- ----- ----- ----- -0.183 RESID 51 (L): -1.185 ----- ----- ----- ----- -0.094 DATA CS_STAT_INFO N RMS: 2.242 ppm Count: 45 Average Difference: 1.089 +/- 1.981 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 45 Average Difference: -0.059 +/- 0.368 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.258 0.542 RESID 2 (E): H 9.240 9.240 8.726 0.514 RESID 3 (K): N 120.200 120.200 119.996 0.204 RESID 3 (K): H 8.270 8.270 8.366 -0.096 RESID 4 (V): N 117.600 117.600 120.420 -2.820 RESID 4 (V): H 7.750 7.750 7.902 -0.152 RESID 5 (Q): N 120.800 120.800 119.374 1.426 RESID 5 (Q): H 8.190 8.190 8.566 -0.376 RESID 6 (Y): N 119.300 119.300 122.221 -2.921 RESID 6 (Y): H 8.020 8.020 8.321 -0.301 RESID 7 (L): N 120.400 120.400 119.895 0.505 RESID 7 (L): H 8.110 8.110 8.466 -0.356 RESID 8 (T): N 111.200 111.200 115.981 -4.781 RESID 8 (T): H 7.890 7.890 8.340 -0.450 RESID 9 (R): N 120.700 120.700 121.616 -0.916 RESID 9 (R): H 8.220 8.220 8.162 0.058 RESID 10 (S): N 114.500 114.500 115.155 -0.655 RESID 10 (S): H 7.990 7.990 8.153 -0.163 RESID 11 (A): N 124.000 124.000 124.871 -0.871 RESID 11 (A): H 8.060 8.060 8.152 -0.092 RESID 12 (I): N 115.900 115.900 118.502 -2.602 RESID 12 (I): H 7.780 7.780 7.968 -0.188 RESID 13 (R): N 121.100 121.100 118.551 2.549 RESID 13 (R): H 7.910 7.910 7.928 -0.018 RESID 14 (R): N 120.270 120.270 118.064 2.206 RESID 14 (R): H 8.060 8.060 7.899 0.161 RESID 18 (I): N 122.100 122.100 119.957 2.143 RESID 18 (I): H 7.720 7.720 8.202 -0.482 RESID 19 (E): N 124.800 124.800 127.774 -2.974 RESID 19 (E): H 8.250 8.250 8.766 -0.516 RESID 20 (M): N 122.700 122.700 118.394 4.306 RESID 20 (M): H 8.480 8.480 8.181 0.299 RESID 22 (Q): N 121.600 121.600 118.858 2.742 RESID 22 (Q): H 8.710 8.710 8.678 0.032 RESID 23 (Q): N 119.000 119.000 116.807 2.193 RESID 23 (Q): H 8.620 8.620 8.613 0.007 RESID 24 (A): N 122.400 122.400 121.815 0.585 RESID 24 (A): H 7.840 7.840 7.456 0.384 RESID 26 (Q): N 118.340 118.340 120.673 -2.333 RESID 26 (Q): H 8.780 8.780 8.751 0.029 RESID 27 (N): N 117.920 117.920 117.860 0.060 RESID 27 (N): H 8.000 8.000 8.262 -0.262 RESID 28 (L): N 121.400 121.400 119.494 1.906 RESID 28 (L): H 8.210 8.210 7.840 0.370 RESID 29 (Q): N 117.930 117.930 118.407 -0.477 RESID 29 (Q): H 8.130 8.130 7.833 0.297 RESID 30 (N): N 117.040 117.040 118.425 -1.385 RESID 30 (N): H 8.100 8.100 7.451 0.649 RESID 31 (L): N 121.200 121.200 121.442 -0.242 RESID 31 (L): H 8.060 8.060 7.162 0.898 RESID 32 (F): N 118.310 118.310 117.795 0.515 RESID 32 (F): H 8.450 8.450 7.021 1.429 RESID 33 (I): N 119.700 119.700 119.794 -0.094 RESID 33 (I): H 8.420 8.420 8.309 0.111 RESID 34 (N): N 117.580 117.580 118.519 -0.939 RESID 34 (N): H 8.030 8.030 8.243 -0.213 RESID 35 (F): N 119.400 119.400 121.895 -2.495 RESID 35 (F): H 8.570 8.570 8.392 0.178 RESID 36 (C): N 116.680 116.680 118.329 -1.649 RESID 36 (C): H 8.160 8.160 8.070 0.090 RESID 37 (L): N 118.190 118.190 121.092 -2.902 RESID 37 (L): H 8.170 8.170 8.131 0.039 RESID 38 (I): N 119.700 119.700 119.311 0.389 RESID 38 (I): H 8.390 8.390 8.559 -0.169 RESID 39 (L): N 119.400 119.400 119.896 -0.496 RESID 39 (L): H 7.990 7.990 7.728 0.262 RESID 40 (I): N 119.250 119.250 119.954 -0.704 RESID 40 (I): H 8.140 8.140 8.299 -0.159 RESID 41 (C): N 117.800 117.800 118.955 -1.155 RESID 41 (C): H 7.980 7.980 8.428 -0.448 RESID 42 (L): N 117.900 117.900 119.889 -1.989 RESID 42 (L): H 8.290 8.290 8.215 0.075 RESID 43 (L): N 119.700 119.700 120.188 -0.488 RESID 43 (L): H 8.390 8.390 8.058 0.332 RESID 44 (L): N 117.800 117.800 120.596 -2.796 RESID 44 (L): H 8.180 8.180 8.257 -0.077 RESID 45 (I): N 117.690 117.690 119.971 -2.281 RESID 45 (I): H 8.170 8.170 7.820 0.350 RESID 46 (C): N 117.020 117.020 118.513 -1.493 RESID 46 (C): H 8.150 8.150 7.800 0.350 RESID 47 (I): N 117.300 117.300 121.358 -4.058 RESID 47 (I): H 8.230 8.230 8.119 0.111 RESID 48 (I): N 117.690 117.690 120.217 -2.527 RESID 48 (I): H 8.200 8.200 8.034 0.166 RESID 49 (V): N 115.700 115.700 120.544 -4.844 RESID 49 (V): H 8.340 8.340 8.124 0.216 RESID 50 (M): N 115.500 115.500 117.688 -2.188 RESID 50 (M): H 7.920 7.920 8.218 -0.298 RESID 51 (L): N 118.100 118.100 120.208 -2.108 RESID 51 (L): H 7.880 7.880 7.704 0.176 N HA C CA CB H RESID 3 (K): 0.204 ----- ----- ----- ----- -0.096 RESID 4 (V): -2.820 ----- ----- ----- ----- -0.152 RESID 5 (Q): 1.426 ----- ----- ----- ----- -0.376 RESID 6 (Y): -2.921 ----- ----- ----- ----- -0.301 RESID 7 (L): 0.505 ----- ----- ----- ----- -0.356 RESID 8 (T): -4.781 ----- ----- ----- ----- -0.450 RESID 9 (R): -0.916 ----- ----- ----- ----- 0.058 RESID 10 (S): -0.655 ----- ----- ----- ----- -0.163 RESID 11 (A): -0.871 ----- ----- ----- ----- -0.092 RESID 12 (I): -2.602 ----- ----- ----- ----- -0.188 RESID 13 (R): 2.549 ----- ----- ----- ----- -0.018 RESID 14 (R): 2.206 ----- ----- ----- ----- 0.161 RESID 18 (I): 2.143 ----- ----- ----- ----- -0.482 RESID 19 (E): -2.974 ----- ----- ----- ----- -0.516 RESID 20 (M): 4.306 ----- ----- ----- ----- 0.299 RESID 22 (Q): 2.742 ----- ----- ----- ----- 0.032 RESID 23 (Q): 2.193 ----- ----- ----- ----- 0.007 RESID 24 (A): 0.585 ----- ----- ----- ----- 0.384 RESID 26 (Q): -2.333 ----- ----- ----- ----- 0.029 RESID 27 (N): 0.060 ----- ----- ----- ----- -0.262 RESID 28 (L): 1.906 ----- ----- ----- ----- 0.370 RESID 29 (Q): -0.477 ----- ----- ----- ----- 0.297 RESID 30 (N): -1.385 ----- ----- ----- ----- 0.649 RESID 31 (L): -0.242 ----- ----- ----- ----- 0.898 RESID 32 (F): 0.515 ----- ----- ----- ----- 1.429 RESID 33 (I): -0.094 ----- ----- ----- ----- 0.111 RESID 34 (N): -0.939 ----- ----- ----- ----- -0.213 RESID 35 (F): -2.495 ----- ----- ----- ----- 0.178 RESID 36 (C): -1.649 ----- ----- ----- ----- 0.090 RESID 37 (L): -2.902 ----- ----- ----- ----- 0.039 RESID 38 (I): 0.389 ----- ----- ----- ----- -0.169 RESID 39 (L): -0.496 ----- ----- ----- ----- 0.262 RESID 40 (I): -0.704 ----- ----- ----- ----- -0.159 RESID 41 (C): -1.155 ----- ----- ----- ----- -0.448 RESID 42 (L): -1.989 ----- ----- ----- ----- 0.075 RESID 43 (L): -0.488 ----- ----- ----- ----- 0.332 RESID 44 (L): -2.796 ----- ----- ----- ----- -0.077 RESID 45 (I): -2.281 ----- ----- ----- ----- 0.350 RESID 46 (C): -1.493 ----- ----- ----- ----- 0.350 RESID 47 (I): -4.058 ----- ----- ----- ----- 0.111 RESID 48 (I): -2.527 ----- ----- ----- ----- 0.166 RESID 49 (V): -4.844 ----- ----- ----- ----- 0.216 RESID 50 (M): -2.188 ----- ----- ----- ----- -0.298 RESID 51 (L): -2.108 ----- ----- ----- ----- 0.176 DATA CS_STAT_INFO N RMS: 2.180 ppm Count: 45 Average Difference: 0.798 +/- 2.051 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 45 Average Difference: -0.062 +/- 0.372 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 122.769 -0.969 RESID 2 (E): H 9.240 9.240 8.914 0.326 RESID 3 (K): N 120.200 120.200 119.155 1.045 RESID 3 (K): H 8.270 8.270 8.363 -0.093 RESID 4 (V): N 117.600 117.600 120.389 -2.789 RESID 4 (V): H 7.750 7.750 7.884 -0.134 RESID 5 (Q): N 120.800 120.800 118.966 1.834 RESID 5 (Q): H 8.190 8.190 8.573 -0.383 RESID 6 (Y): N 119.300 119.300 122.772 -3.472 RESID 6 (Y): H 8.020 8.020 8.417 -0.397 RESID 7 (L): N 120.400 120.400 119.567 0.833 RESID 7 (L): H 8.110 8.110 8.373 -0.263 RESID 8 (T): N 111.200 111.200 116.015 -4.815 RESID 8 (T): H 7.890 7.890 8.111 -0.221 RESID 9 (R): N 120.700 120.700 121.638 -0.938 RESID 9 (R): H 8.220 8.220 8.406 -0.186 RESID 10 (S): N 114.500 114.500 115.226 -0.726 RESID 10 (S): H 7.990 7.990 8.164 -0.174 RESID 11 (A): N 124.000 124.000 124.774 -0.774 RESID 11 (A): H 8.060 8.060 8.026 0.034 RESID 12 (I): N 115.900 115.900 118.560 -2.660 RESID 12 (I): H 7.780 7.780 7.846 -0.066 RESID 13 (R): N 121.100 121.100 118.733 2.367 RESID 13 (R): H 7.910 7.910 8.035 -0.125 RESID 14 (R): N 120.270 120.270 118.564 1.706 RESID 14 (R): H 8.060 8.060 7.961 0.099 RESID 18 (I): N 122.100 122.100 120.352 1.748 RESID 18 (I): H 7.720 7.720 8.376 -0.656 RESID 19 (E): N 124.800 124.800 121.907 2.893 RESID 19 (E): H 8.250 8.250 8.451 -0.201 RESID 20 (M): N 122.700 122.700 119.348 3.352 RESID 20 (M): H 8.480 8.480 8.282 0.198 RESID 22 (Q): N 121.600 121.600 120.111 1.489 RESID 22 (Q): H 8.710 8.710 8.612 0.098 RESID 23 (Q): N 119.000 119.000 118.646 0.354 RESID 23 (Q): H 8.620 8.620 8.281 0.339 RESID 24 (A): N 122.400 122.400 120.372 2.028 RESID 24 (A): H 7.840 7.840 7.434 0.406 RESID 26 (Q): N 118.340 118.340 119.199 -0.859 RESID 26 (Q): H 8.780 8.780 8.646 0.134 RESID 27 (N): N 117.920 117.920 117.513 0.407 RESID 27 (N): H 8.000 8.000 8.417 -0.417 RESID 28 (L): N 121.400 121.400 120.823 0.577 RESID 28 (L): H 8.210 8.210 7.277 0.933 RESID 29 (Q): N 117.930 117.930 118.929 -0.999 RESID 29 (Q): H 8.130 8.130 8.344 -0.214 RESID 30 (N): N 117.040 117.040 119.703 -2.663 RESID 30 (N): H 8.100 8.100 8.246 -0.146 RESID 31 (L): N 121.200 121.200 121.332 -0.132 RESID 31 (L): H 8.060 8.060 7.608 0.452 RESID 32 (F): N 118.310 118.310 118.562 -0.252 RESID 32 (F): H 8.450 8.450 7.567 0.883 RESID 33 (I): N 119.700 119.700 120.013 -0.313 RESID 33 (I): H 8.420 8.420 8.942 -0.522 RESID 34 (N): N 117.580 117.580 118.288 -0.708 RESID 34 (N): H 8.030 8.030 8.197 -0.167 RESID 35 (F): N 119.400 119.400 121.325 -1.925 RESID 35 (F): H 8.570 8.570 8.610 -0.040 RESID 36 (C): N 116.680 116.680 118.454 -1.774 RESID 36 (C): H 8.160 8.160 8.505 -0.345 RESID 37 (L): N 118.190 118.190 120.718 -2.528 RESID 37 (L): H 8.170 8.170 8.155 0.015 RESID 38 (I): N 119.700 119.700 118.503 1.197 RESID 38 (I): H 8.390 8.390 8.028 0.362 RESID 39 (L): N 119.400 119.400 118.995 0.405 RESID 39 (L): H 7.990 7.990 7.945 0.045 RESID 40 (I): N 119.250 119.250 119.535 -0.285 RESID 40 (I): H 8.140 8.140 8.192 -0.052 RESID 41 (C): N 117.800 117.800 118.539 -0.739 RESID 41 (C): H 7.980 7.980 8.103 -0.123 RESID 42 (L): N 117.900 117.900 120.053 -2.153 RESID 42 (L): H 8.290 8.290 8.094 0.196 RESID 43 (L): N 119.700 119.700 120.066 -0.366 RESID 43 (L): H 8.390 8.390 8.006 0.384 RESID 44 (L): N 117.800 117.800 120.578 -2.778 RESID 44 (L): H 8.180 8.180 8.325 -0.145 RESID 45 (I): N 117.690 117.690 120.177 -2.487 RESID 45 (I): H 8.170 8.170 7.713 0.457 RESID 46 (C): N 117.020 117.020 118.316 -1.296 RESID 46 (C): H 8.150 8.150 7.619 0.531 RESID 47 (I): N 117.300 117.300 120.858 -3.558 RESID 47 (I): H 8.230 8.230 7.760 0.470 RESID 48 (I): N 117.690 117.690 120.035 -2.345 RESID 48 (I): H 8.200 8.200 8.090 0.110 RESID 49 (V): N 115.700 115.700 120.719 -5.019 RESID 49 (V): H 8.340 8.340 8.363 -0.023 RESID 50 (M): N 115.500 115.500 118.993 -3.493 RESID 50 (M): H 7.920 7.920 7.665 0.255 RESID 51 (L): N 118.100 118.100 118.569 -0.469 RESID 51 (L): H 7.880 7.880 7.712 0.168 N HA C CA CB H RESID 3 (K): 1.045 ----- ----- ----- ----- -0.093 RESID 4 (V): -2.789 ----- ----- ----- ----- -0.134 RESID 5 (Q): 1.834 ----- ----- ----- ----- -0.383 RESID 6 (Y): -3.472 ----- ----- ----- ----- -0.397 RESID 7 (L): 0.833 ----- ----- ----- ----- -0.263 RESID 8 (T): -4.815 ----- ----- ----- ----- -0.221 RESID 9 (R): -0.938 ----- ----- ----- ----- -0.186 RESID 10 (S): -0.726 ----- ----- ----- ----- -0.174 RESID 11 (A): -0.774 ----- ----- ----- ----- 0.034 RESID 12 (I): -2.660 ----- ----- ----- ----- -0.066 RESID 13 (R): 2.367 ----- ----- ----- ----- -0.125 RESID 14 (R): 1.706 ----- ----- ----- ----- 0.099 RESID 18 (I): 1.748 ----- ----- ----- ----- -0.656 RESID 19 (E): 2.893 ----- ----- ----- ----- -0.201 RESID 20 (M): 3.352 ----- ----- ----- ----- 0.198 RESID 22 (Q): 1.489 ----- ----- ----- ----- 0.098 RESID 23 (Q): 0.354 ----- ----- ----- ----- 0.339 RESID 24 (A): 2.028 ----- ----- ----- ----- 0.406 RESID 26 (Q): -0.859 ----- ----- ----- ----- 0.134 RESID 27 (N): 0.407 ----- ----- ----- ----- -0.417 RESID 28 (L): 0.577 ----- ----- ----- ----- 0.933 RESID 29 (Q): -0.999 ----- ----- ----- ----- -0.214 RESID 30 (N): -2.663 ----- ----- ----- ----- -0.146 RESID 31 (L): -0.132 ----- ----- ----- ----- 0.452 RESID 32 (F): -0.252 ----- ----- ----- ----- 0.883 RESID 33 (I): -0.313 ----- ----- ----- ----- -0.522 RESID 34 (N): -0.708 ----- ----- ----- ----- -0.167 RESID 35 (F): -1.925 ----- ----- ----- ----- -0.040 RESID 36 (C): -1.774 ----- ----- ----- ----- -0.345 RESID 37 (L): -2.528 ----- ----- ----- ----- 0.015 RESID 38 (I): 1.197 ----- ----- ----- ----- 0.362 RESID 39 (L): 0.405 ----- ----- ----- ----- 0.045 RESID 40 (I): -0.285 ----- ----- ----- ----- -0.052 RESID 41 (C): -0.739 ----- ----- ----- ----- -0.123 RESID 42 (L): -2.153 ----- ----- ----- ----- 0.196 RESID 43 (L): -0.366 ----- ----- ----- ----- 0.384 RESID 44 (L): -2.778 ----- ----- ----- ----- -0.145 RESID 45 (I): -2.487 ----- ----- ----- ----- 0.457 RESID 46 (C): -1.296 ----- ----- ----- ----- 0.531 RESID 47 (I): -3.558 ----- ----- ----- ----- 0.470 RESID 48 (I): -2.345 ----- ----- ----- ----- 0.110 RESID 49 (V): -5.019 ----- ----- ----- ----- -0.023 RESID 50 (M): -3.493 ----- ----- ----- ----- 0.255 RESID 51 (L): -0.469 ----- ----- ----- ----- 0.168 DATA CS_STAT_INFO N RMS: 2.094 ppm Count: 45 Average Difference: 0.712 +/- 1.992 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 45 Average Difference: -0.040 +/- 0.340 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.800 121.800 121.335 0.465 RESID 2 (E): H 9.240 9.240 8.734 0.506 RESID 3 (K): N 120.200 120.200 120.092 0.108 RESID 3 (K): H 8.270 8.270 8.361 -0.091 RESID 4 (V): N 117.600 117.600 120.447 -2.847 RESID 4 (V): H 7.750 7.750 7.933 -0.183 RESID 5 (Q): N 120.800 120.800 119.127 1.673 RESID 5 (Q): H 8.190 8.190 8.552 -0.362 RESID 6 (Y): N 119.300 119.300 122.355 -3.055 RESID 6 (Y): H 8.020 8.020 8.506 -0.486 RESID 7 (L): N 120.400 120.400 119.753 0.647 RESID 7 (L): H 8.110 8.110 8.460 -0.350 RESID 8 (T): N 111.200 111.200 116.035 -4.835 RESID 8 (T): H 7.890 7.890 8.405 -0.515 RESID 9 (R): N 120.700 120.700 121.803 -1.103 RESID 9 (R): H 8.220 8.220 8.479 -0.259 RESID 10 (S): N 114.500 114.500 115.303 -0.803 RESID 10 (S): H 7.990 7.990 8.256 -0.266 RESID 11 (A): N 124.000 124.000 124.935 -0.935 RESID 11 (A): H 8.060 8.060 8.042 0.018 RESID 12 (I): N 115.900 115.900 119.192 -3.292 RESID 12 (I): H 7.780 7.780 8.030 -0.250 RESID 13 (R): N 121.100 121.100 120.139 0.961 RESID 13 (R): H 7.910 7.910 8.361 -0.451 RESID 14 (R): N 120.270 120.270 119.103 1.167 RESID 14 (R): H 8.060 8.060 7.950 0.110 RESID 18 (I): N 122.100 122.100 125.001 -2.901 RESID 18 (I): H 7.720 7.720 8.152 -0.432 RESID 19 (E): N 124.800 124.800 127.110 -2.310 RESID 19 (E): H 8.250 8.250 8.554 -0.304 RESID 20 (M): N 122.700 122.700 121.352 1.348 RESID 20 (M): H 8.480 8.480 7.607 0.873 RESID 22 (Q): N 121.600 121.600 122.257 -0.657 RESID 22 (Q): H 8.710 8.710 8.539 0.171 RESID 23 (Q): N 119.000 119.000 115.851 3.149 RESID 23 (Q): H 8.620 8.620 7.961 0.659 RESID 24 (A): N 122.400 122.400 120.962 1.438 RESID 24 (A): H 7.840 7.840 8.382 -0.542 RESID 26 (Q): N 118.340 118.340 119.595 -1.255 RESID 26 (Q): H 8.780 8.780 8.645 0.135 RESID 27 (N): N 117.920 117.920 118.250 -0.330 RESID 27 (N): H 8.000 8.000 8.607 -0.607 RESID 28 (L): N 121.400 121.400 119.272 2.128 RESID 28 (L): H 8.210 8.210 8.038 0.172 RESID 29 (Q): N 117.930 117.930 119.259 -1.329 RESID 29 (Q): H 8.130 8.130 8.442 -0.312 RESID 30 (N): N 117.040 117.040 119.188 -2.148 RESID 30 (N): H 8.100 8.100 8.357 -0.257 RESID 31 (L): N 121.200 121.200 121.062 0.138 RESID 31 (L): H 8.060 8.060 7.780 0.280 RESID 32 (F): N 118.310 118.310 117.731 0.579 RESID 32 (F): H 8.450 8.450 8.014 0.436 RESID 33 (I): N 119.700 119.700 119.667 0.033 RESID 33 (I): H 8.420 8.420 8.701 -0.281 RESID 34 (N): N 117.580 117.580 118.214 -0.634 RESID 34 (N): H 8.030 8.030 7.993 0.037 RESID 35 (F): N 119.400 119.400 121.504 -2.104 RESID 35 (F): H 8.570 8.570 7.732 0.838 RESID 36 (C): N 116.680 116.680 118.854 -2.174 RESID 36 (C): H 8.160 8.160 7.858 0.302 RESID 37 (L): N 118.190 118.190 121.161 -2.971 RESID 37 (L): H 8.170 8.170 8.626 -0.456 RESID 38 (I): N 119.700 119.700 119.042 0.658 RESID 38 (I): H 8.390 8.390 8.445 -0.055 RESID 39 (L): N 119.400 119.400 120.053 -0.653 RESID 39 (L): H 7.990 7.990 7.479 0.511 RESID 40 (I): N 119.250 119.250 118.948 0.302 RESID 40 (I): H 8.140 8.140 8.296 -0.156 RESID 41 (C): N 117.800 117.800 118.721 -0.921 RESID 41 (C): H 7.980 7.980 8.476 -0.496 RESID 42 (L): N 117.900 117.900 120.093 -2.193 RESID 42 (L): H 8.290 8.290 8.046 0.244 RESID 43 (L): N 119.700 119.700 119.865 -0.165 RESID 43 (L): H 8.390 8.390 8.053 0.337 RESID 44 (L): N 117.800 117.800 120.556 -2.756 RESID 44 (L): H 8.180 8.180 8.182 -0.002 RESID 45 (I): N 117.690 117.690 120.464 -2.774 RESID 45 (I): H 8.170 8.170 7.759 0.411 RESID 46 (C): N 117.020 117.020 118.344 -1.324 RESID 46 (C): H 8.150 8.150 7.572 0.578 RESID 47 (I): N 117.300 117.300 121.101 -3.801 RESID 47 (I): H 8.230 8.230 7.700 0.530 RESID 48 (I): N 117.690 117.690 120.387 -2.697 RESID 48 (I): H 8.200 8.200 8.301 -0.101 RESID 49 (V): N 115.700 115.700 120.390 -4.690 RESID 49 (V): H 8.340 8.340 8.309 0.031 RESID 50 (M): N 115.500 115.500 117.396 -1.896 RESID 50 (M): H 7.920 7.920 8.228 -0.308 RESID 51 (L): N 118.100 118.100 119.813 -1.713 RESID 51 (L): H 7.880 7.880 7.778 0.102 N HA C CA CB H RESID 3 (K): 0.108 ----- ----- ----- ----- -0.091 RESID 4 (V): -2.847 ----- ----- ----- ----- -0.183 RESID 5 (Q): 1.673 ----- ----- ----- ----- -0.362 RESID 6 (Y): -3.055 ----- ----- ----- ----- -0.486 RESID 7 (L): 0.647 ----- ----- ----- ----- -0.350 RESID 8 (T): -4.835 ----- ----- ----- ----- -0.515 RESID 9 (R): -1.103 ----- ----- ----- ----- -0.259 RESID 10 (S): -0.803 ----- ----- ----- ----- -0.266 RESID 11 (A): -0.935 ----- ----- ----- ----- 0.018 RESID 12 (I): -3.292 ----- ----- ----- ----- -0.250 RESID 13 (R): 0.961 ----- ----- ----- ----- -0.451 RESID 14 (R): 1.167 ----- ----- ----- ----- 0.110 RESID 18 (I): -2.901 ----- ----- ----- ----- -0.432 RESID 19 (E): -2.310 ----- ----- ----- ----- -0.304 RESID 20 (M): 1.348 ----- ----- ----- ----- 0.873 RESID 22 (Q): -0.657 ----- ----- ----- ----- 0.171 RESID 23 (Q): 3.149 ----- ----- ----- ----- 0.659 RESID 24 (A): 1.438 ----- ----- ----- ----- -0.542 RESID 26 (Q): -1.255 ----- ----- ----- ----- 0.135 RESID 27 (N): -0.330 ----- ----- ----- ----- -0.607 RESID 28 (L): 2.128 ----- ----- ----- ----- 0.172 RESID 29 (Q): -1.329 ----- ----- ----- ----- -0.312 RESID 30 (N): -2.148 ----- ----- ----- ----- -0.257 RESID 31 (L): 0.138 ----- ----- ----- ----- 0.280 RESID 32 (F): 0.579 ----- ----- ----- ----- 0.436 RESID 33 (I): 0.033 ----- ----- ----- ----- -0.281 RESID 34 (N): -0.634 ----- ----- ----- ----- 0.037 RESID 35 (F): -2.104 ----- ----- ----- ----- 0.838 RESID 36 (C): -2.174 ----- ----- ----- ----- 0.302 RESID 37 (L): -2.971 ----- ----- ----- ----- -0.456 RESID 38 (I): 0.658 ----- ----- ----- ----- -0.055 RESID 39 (L): -0.653 ----- ----- ----- ----- 0.511 RESID 40 (I): 0.302 ----- ----- ----- ----- -0.156 RESID 41 (C): -0.921 ----- ----- ----- ----- -0.496 RESID 42 (L): -2.193 ----- ----- ----- ----- 0.244 RESID 43 (L): -0.165 ----- ----- ----- ----- 0.337 RESID 44 (L): -2.756 ----- ----- ----- ----- -0.002 RESID 45 (I): -2.774 ----- ----- ----- ----- 0.411 RESID 46 (C): -1.324 ----- ----- ----- ----- 0.578 RESID 47 (I): -3.801 ----- ----- ----- ----- 0.530 RESID 48 (I): -2.697 ----- ----- ----- ----- -0.101 RESID 49 (V): -4.690 ----- ----- ----- ----- 0.031 RESID 50 (M): -1.896 ----- ----- ----- ----- -0.308 RESID 51 (L): -1.713 ----- ----- ----- ----- 0.102 DATA CS_STAT_INFO N RMS: 2.073 ppm Count: 45 Average Difference: 1.033 +/- 1.818 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 45 Average Difference: 0.005 +/- 0.393 ppm