For BMRB entry 25458: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.248 -0.108 RESID 3 (K): H 8.310 8.310 8.315 -0.005 RESID 4 (L): HA 4.200 4.200 4.135 0.065 RESID 4 (L): H 7.650 7.650 7.872 -0.222 RESID 5 (L): HA 4.250 4.250 4.299 -0.049 RESID 5 (L): H 7.550 7.550 7.974 -0.424 RESID 6 (L): HA 4.270 4.270 4.178 0.092 RESID 6 (L): H 7.860 7.860 8.294 -0.434 RESID 7 (N): HA 4.610 4.610 4.513 0.097 RESID 7 (N): H 8.030 8.030 8.710 -0.680 RESID 8 (G): H 8.170 8.170 7.560 0.610 RESID 9 (F): HA 4.400 4.400 4.331 0.069 RESID 9 (F): H 8.290 8.290 8.488 -0.198 RESID 10 (D): HA 4.570 4.570 4.318 0.252 RESID 10 (D): H 8.630 8.630 8.377 0.253 RESID 11 (D): HA 4.620 4.620 4.544 0.076 RESID 11 (D): H 8.470 8.470 8.249 0.221 RESID 12 (V): HA 3.860 3.860 3.828 0.032 RESID 12 (V): H 8.270 8.270 7.577 0.693 RESID 13 (H): HA 4.360 4.360 4.382 -0.022 RESID 13 (H): H 8.040 8.040 8.727 -0.687 RESID 14 (F): HA 4.450 4.450 4.528 -0.078 RESID 14 (F): H 8.460 8.460 7.837 0.623 RESID 15 (L): HA 4.130 4.130 3.686 0.444 RESID 15 (L): H 8.500 8.500 7.647 0.853 RESID 16 (G): H 8.470 8.470 7.969 0.501 RESID 17 (S): HA 4.290 4.290 3.979 0.311 RESID 17 (S): H 7.990 7.990 8.141 -0.151 RESID 18 (N): HA 4.510 4.510 4.360 0.150 RESID 18 (N): H 7.810 7.810 7.332 0.478 RESID 19 (V): HA 3.730 3.730 3.802 -0.072 RESID 19 (V): H 8.200 8.200 8.515 -0.315 RESID 20 (M): HA 4.220 4.220 4.207 0.013 RESID 20 (M): H 8.130 8.130 7.714 0.416 RESID 21 (E): HA 4.130 4.130 3.999 0.131 RESID 21 (E): H 8.130 8.130 7.989 0.141 RESID 22 (E): HA 4.060 4.060 4.090 -0.030 RESID 22 (E): H 8.220 8.220 8.327 -0.107 RESID 23 (Q): HA 4.020 4.020 4.179 -0.159 RESID 23 (Q): H 8.280 8.280 7.616 0.664 RESID 24 (D): HA 4.520 4.520 4.498 0.022 RESID 24 (D): H 8.380 8.380 8.164 0.216 RESID 25 (L): H 8.300 8.300 7.459 0.841 RESID 26 (R): HA 4.100 4.100 4.283 -0.183 RESID 26 (R): H 8.090 8.090 7.480 0.610 RESID 27 (D): HA 4.560 4.560 4.439 0.121 RESID 27 (D): H 8.280 8.280 8.054 0.226 RESID 28 (I): HA 3.890 3.890 3.744 0.146 RESID 28 (I): H 8.260 8.260 7.423 0.837 RESID 29 (G): H 8.200 8.200 7.543 0.657 RESID 30 (I): HA 4.110 4.110 4.404 -0.294 RESID 30 (I): H 7.960 7.960 7.483 0.477 RESID 31 (S): HA 4.400 4.400 4.583 -0.183 RESID 31 (S): H 7.880 7.880 7.994 -0.114 RESID 32 (D): HA 4.910 4.910 4.612 0.298 RESID 32 (D): H 7.960 7.960 7.642 0.318 RESID 33 (P): HA 4.310 4.310 4.306 0.004 RESID 34 (Q): HA 4.160 4.160 3.972 0.188 RESID 34 (Q): H 8.190 8.190 8.686 -0.496 RESID 35 (H): HA 4.470 4.470 4.259 0.211 RESID 35 (H): H 8.050 8.050 8.139 -0.089 RESID 36 (R): HA 4.070 4.070 4.054 0.016 RESID 36 (R): H 8.230 8.230 8.238 -0.008 RESID 37 (R): HA 4.070 4.070 4.106 -0.036 RESID 37 (R): H 8.210 8.210 7.830 0.380 RESID 38 (K): HA 4.150 4.150 4.186 -0.036 RESID 38 (K): H 7.690 7.690 7.927 -0.237 RESID 39 (L): HA 4.170 4.170 4.235 -0.065 RESID 39 (L): H 7.840 7.840 8.015 -0.175 RESID 40 (L): HA 4.140 4.140 4.003 0.137 RESID 40 (L): H 8.030 8.030 7.990 0.040 RESID 41 (Q): HA 4.080 4.080 4.096 -0.016 RESID 41 (Q): H 8.010 8.010 7.848 0.162 RESID 42 (A): HA 4.220 4.220 4.333 -0.113 RESID 42 (A): H 8.030 8.030 7.829 0.201 RESID 43 (A): HA 4.240 4.240 4.245 -0.005 RESID 43 (A): H 8.090 8.090 7.728 0.362 N HA C CA CB H RESID 4 (L): ----- 0.065 ----- ----- ----- -0.222 RESID 5 (L): ----- -0.049 ----- ----- ----- -0.424 RESID 6 (L): ----- 0.092 ----- ----- ----- -0.434 RESID 7 (N): ----- 0.097 ----- ----- ----- -0.680 RESID 8 (G): ----- ----- ----- ----- ----- 0.610 RESID 9 (F): ----- 0.069 ----- ----- ----- -0.198 RESID 10 (D): ----- 0.252 ----- ----- ----- 0.253 RESID 11 (D): ----- 0.076 ----- ----- ----- 0.221 RESID 12 (V): ----- 0.032 ----- ----- ----- 0.693 RESID 13 (H): ----- -0.022 ----- ----- ----- -0.687 RESID 14 (F): ----- -0.078 ----- ----- ----- 0.623 RESID 15 (L): ----- 0.444 ----- ----- ----- 0.853 RESID 16 (G): ----- ----- ----- ----- ----- 0.501 RESID 17 (S): ----- 0.311 ----- ----- ----- -0.151 RESID 18 (N): ----- 0.150 ----- ----- ----- 0.478 RESID 19 (V): ----- -0.072 ----- ----- ----- -0.315 RESID 20 (M): ----- 0.013 ----- ----- ----- 0.416 RESID 21 (E): ----- 0.131 ----- ----- ----- 0.141 RESID 22 (E): ----- -0.030 ----- ----- ----- -0.107 RESID 23 (Q): ----- -0.159 ----- ----- ----- 0.664 RESID 24 (D): ----- 0.022 ----- ----- ----- 0.216 RESID 25 (L): ----- ----- ----- ----- ----- 0.841 RESID 26 (R): ----- -0.183 ----- ----- ----- 0.610 RESID 27 (D): ----- 0.121 ----- ----- ----- 0.226 RESID 28 (I): ----- 0.146 ----- ----- ----- 0.837 RESID 29 (G): ----- ----- ----- ----- ----- 0.657 RESID 30 (I): ----- -0.294 ----- ----- ----- 0.477 RESID 31 (S): ----- -0.183 ----- ----- ----- -0.114 RESID 32 (D): ----- 0.298 ----- ----- ----- 0.318 RESID 33 (P): ----- 0.004 ----- ----- ----- ----- RESID 34 (Q): ----- 0.188 ----- ----- ----- -0.496 RESID 35 (H): ----- 0.211 ----- ----- ----- -0.089 RESID 36 (R): ----- 0.016 ----- ----- ----- -0.008 RESID 37 (R): ----- -0.036 ----- ----- ----- 0.380 RESID 38 (K): ----- -0.036 ----- ----- ----- -0.237 RESID 39 (L): ----- -0.065 ----- ----- ----- -0.175 RESID 40 (L): ----- 0.137 ----- ----- ----- 0.040 RESID 41 (Q): ----- -0.016 ----- ----- ----- 0.162 RESID 42 (A): ----- -0.113 ----- ----- ----- 0.201 RESID 43 (A): ----- -0.005 ----- ----- ----- 0.362 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 43 Average Difference: -0.054 +/- 0.168 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: 0.449 ppm Count: 40 Average Difference: -0.161 +/- 0.424 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.582 -0.442 RESID 3 (K): H 8.310 8.310 8.525 -0.215 RESID 4 (L): HA 4.200 4.200 4.452 -0.252 RESID 4 (L): H 7.650 7.650 7.560 0.090 RESID 5 (L): HA 4.250 4.250 4.219 0.031 RESID 5 (L): H 7.550 7.550 7.826 -0.276 RESID 6 (L): HA 4.270 4.270 4.397 -0.127 RESID 6 (L): H 7.860 7.860 7.493 0.367 RESID 7 (N): HA 4.610 4.610 4.521 0.089 RESID 7 (N): H 8.030 8.030 8.800 -0.770 RESID 8 (G): H 8.170 8.170 7.860 0.310 RESID 9 (F): HA 4.400 4.400 4.683 -0.283 RESID 9 (F): H 8.290 8.290 7.679 0.611 RESID 10 (D): HA 4.570 4.570 4.268 0.302 RESID 10 (D): H 8.630 8.630 8.137 0.493 RESID 11 (D): HA 4.620 4.620 4.473 0.147 RESID 11 (D): H 8.470 8.470 8.502 -0.032 RESID 12 (V): HA 3.860 3.860 3.662 0.198 RESID 12 (V): H 8.270 8.270 7.457 0.813 RESID 13 (H): HA 4.360 4.360 4.092 0.268 RESID 13 (H): H 8.040 8.040 8.365 -0.325 RESID 14 (F): HA 4.450 4.450 4.427 0.023 RESID 14 (F): H 8.460 8.460 7.676 0.784 RESID 15 (L): HA 4.130 4.130 3.850 0.280 RESID 15 (L): H 8.500 8.500 7.393 1.107 RESID 16 (G): H 8.470 8.470 7.757 0.713 RESID 17 (S): HA 4.290 4.290 3.968 0.322 RESID 17 (S): H 7.990 7.990 8.125 -0.135 RESID 18 (N): HA 4.510 4.510 4.434 0.076 RESID 18 (N): H 7.810 7.810 7.239 0.571 RESID 19 (V): HA 3.730 3.730 3.813 -0.083 RESID 19 (V): H 8.200 8.200 8.518 -0.318 RESID 20 (M): HA 4.220 4.220 4.206 0.014 RESID 20 (M): H 8.130 8.130 7.739 0.391 RESID 21 (E): HA 4.130 4.130 3.987 0.143 RESID 21 (E): H 8.130 8.130 8.041 0.089 RESID 22 (E): HA 4.060 4.060 4.126 -0.066 RESID 22 (E): H 8.220 8.220 8.359 -0.139 RESID 23 (Q): HA 4.020 4.020 4.210 -0.190 RESID 23 (Q): H 8.280 8.280 7.527 0.753 RESID 24 (D): HA 4.520 4.520 4.473 0.047 RESID 24 (D): H 8.380 8.380 8.212 0.168 RESID 25 (L): H 8.300 8.300 7.508 0.792 RESID 26 (R): HA 4.100 4.100 4.323 -0.223 RESID 26 (R): H 8.090 8.090 7.370 0.720 RESID 27 (D): HA 4.560 4.560 4.397 0.163 RESID 27 (D): H 8.280 8.280 8.277 0.003 RESID 28 (I): HA 3.890 3.890 3.727 0.163 RESID 28 (I): H 8.260 8.260 7.385 0.875 RESID 29 (G): H 8.200 8.200 7.949 0.251 RESID 30 (I): HA 4.110 4.110 4.356 -0.246 RESID 30 (I): H 7.960 7.960 7.471 0.489 RESID 31 (S): HA 4.400 4.400 4.551 -0.151 RESID 31 (S): H 7.880 7.880 8.141 -0.261 RESID 32 (D): HA 4.910 4.910 4.604 0.306 RESID 32 (D): H 7.960 7.960 8.049 -0.089 RESID 33 (P): HA 4.310 4.310 4.307 0.003 RESID 34 (Q): HA 4.160 4.160 3.983 0.177 RESID 34 (Q): H 8.190 8.190 8.802 -0.612 RESID 35 (H): HA 4.470 4.470 4.208 0.262 RESID 35 (H): H 8.050 8.050 8.385 -0.335 RESID 36 (R): HA 4.070 4.070 4.102 -0.032 RESID 36 (R): H 8.230 8.230 8.156 0.073 RESID 37 (R): HA 4.070 4.070 4.173 -0.103 RESID 37 (R): H 8.210 8.210 7.778 0.432 RESID 38 (K): HA 4.150 4.150 4.264 -0.114 RESID 38 (K): H 7.690 7.690 8.052 -0.362 RESID 39 (L): HA 4.170 4.170 4.291 -0.121 RESID 39 (L): H 7.840 7.840 8.019 -0.179 RESID 40 (L): HA 4.140 4.140 3.957 0.183 RESID 40 (L): H 8.030 8.030 7.861 0.169 RESID 41 (Q): HA 4.080 4.080 4.046 0.034 RESID 41 (Q): H 8.010 8.010 7.837 0.173 RESID 42 (A): HA 4.220 4.220 4.327 -0.107 RESID 42 (A): H 8.030 8.030 7.843 0.187 RESID 43 (A): HA 4.240 4.240 4.242 -0.002 RESID 43 (A): H 8.090 8.090 7.714 0.376 N HA C CA CB H RESID 4 (L): ----- -0.252 ----- ----- ----- 0.090 RESID 5 (L): ----- 0.031 ----- ----- ----- -0.276 RESID 6 (L): ----- -0.127 ----- ----- ----- 0.367 RESID 7 (N): ----- 0.089 ----- ----- ----- -0.770 RESID 8 (G): ----- ----- ----- ----- ----- 0.310 RESID 9 (F): ----- -0.283 ----- ----- ----- 0.611 RESID 10 (D): ----- 0.302 ----- ----- ----- 0.493 RESID 11 (D): ----- 0.147 ----- ----- ----- -0.032 RESID 12 (V): ----- 0.198 ----- ----- ----- 0.813 RESID 13 (H): ----- 0.268 ----- ----- ----- -0.325 RESID 14 (F): ----- 0.023 ----- ----- ----- 0.784 RESID 15 (L): ----- 0.280 ----- ----- ----- 1.107 RESID 16 (G): ----- ----- ----- ----- ----- 0.713 RESID 17 (S): ----- 0.322 ----- ----- ----- -0.135 RESID 18 (N): ----- 0.076 ----- ----- ----- 0.571 RESID 19 (V): ----- -0.083 ----- ----- ----- -0.318 RESID 20 (M): ----- 0.014 ----- ----- ----- 0.391 RESID 21 (E): ----- 0.143 ----- ----- ----- 0.089 RESID 22 (E): ----- -0.066 ----- ----- ----- -0.139 RESID 23 (Q): ----- -0.190 ----- ----- ----- 0.753 RESID 24 (D): ----- 0.047 ----- ----- ----- 0.168 RESID 25 (L): ----- ----- ----- ----- ----- 0.792 RESID 26 (R): ----- -0.223 ----- ----- ----- 0.720 RESID 27 (D): ----- 0.163 ----- ----- ----- 0.003 RESID 28 (I): ----- 0.163 ----- ----- ----- 0.875 RESID 29 (G): ----- ----- ----- ----- ----- 0.251 RESID 30 (I): ----- -0.246 ----- ----- ----- 0.489 RESID 31 (S): ----- -0.151 ----- ----- ----- -0.261 RESID 32 (D): ----- 0.306 ----- ----- ----- -0.089 RESID 33 (P): ----- 0.003 ----- ----- ----- ----- RESID 34 (Q): ----- 0.177 ----- ----- ----- -0.612 RESID 35 (H): ----- 0.262 ----- ----- ----- -0.335 RESID 36 (R): ----- -0.032 ----- ----- ----- 0.073 RESID 37 (R): ----- -0.103 ----- ----- ----- 0.432 RESID 38 (K): ----- -0.114 ----- ----- ----- -0.362 RESID 39 (L): ----- -0.121 ----- ----- ----- -0.179 RESID 40 (L): ----- 0.183 ----- ----- ----- 0.169 RESID 41 (Q): ----- 0.034 ----- ----- ----- 0.173 RESID 42 (A): ----- -0.107 ----- ----- ----- 0.187 RESID 43 (A): ----- -0.002 ----- ----- ----- 0.376 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 43 Average Difference: -0.039 +/- 0.204 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: 0.481 ppm Count: 40 Average Difference: -0.194 +/- 0.446 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.110 0.030 RESID 3 (K): H 8.310 8.310 8.557 -0.247 RESID 4 (L): HA 4.200 4.200 4.065 0.135 RESID 4 (L): H 7.650 7.650 7.946 -0.296 RESID 5 (L): HA 4.250 4.250 4.069 0.181 RESID 5 (L): H 7.550 7.550 7.604 -0.054 RESID 6 (L): HA 4.270 4.270 3.884 0.386 RESID 6 (L): H 7.860 7.860 7.466 0.394 RESID 7 (N): HA 4.610 4.610 4.478 0.132 RESID 7 (N): H 8.030 8.030 7.854 0.176 RESID 8 (G): H 8.170 8.170 7.305 0.865 RESID 9 (F): HA 4.400 4.400 4.297 0.103 RESID 9 (F): H 8.290 8.290 8.512 -0.222 RESID 10 (D): HA 4.570 4.570 4.212 0.358 RESID 10 (D): H 8.630 8.630 7.870 0.760 RESID 11 (D): HA 4.620 4.620 4.478 0.142 RESID 11 (D): H 8.470 8.470 7.844 0.626 RESID 12 (V): HA 3.860 3.860 3.714 0.146 RESID 12 (V): H 8.270 8.270 7.406 0.864 RESID 13 (H): HA 4.360 4.360 4.075 0.285 RESID 13 (H): H 8.040 8.040 8.355 -0.315 RESID 14 (F): HA 4.450 4.450 4.448 0.002 RESID 14 (F): H 8.460 8.460 7.673 0.787 RESID 15 (L): HA 4.130 4.130 3.695 0.435 RESID 15 (L): H 8.500 8.500 7.305 1.195 RESID 16 (G): H 8.470 8.470 7.771 0.699 RESID 17 (S): HA 4.290 4.290 3.935 0.355 RESID 17 (S): H 7.990 7.990 8.109 -0.119 RESID 18 (N): HA 4.510 4.510 4.331 0.179 RESID 18 (N): H 7.810 7.810 7.260 0.550 RESID 19 (V): HA 3.730 3.730 3.827 -0.097 RESID 19 (V): H 8.200 8.200 8.454 -0.254 RESID 20 (M): HA 4.220 4.220 4.183 0.037 RESID 20 (M): H 8.130 8.130 7.664 0.466 RESID 21 (E): HA 4.130 4.130 3.972 0.158 RESID 21 (E): H 8.130 8.130 7.966 0.164 RESID 22 (E): HA 4.060 4.060 4.074 -0.014 RESID 22 (E): H 8.220 8.220 8.344 -0.124 RESID 23 (Q): HA 4.020 4.020 4.137 -0.117 RESID 23 (Q): H 8.280 8.280 7.510 0.770 RESID 24 (D): HA 4.520 4.520 4.493 0.027 RESID 24 (D): H 8.380 8.380 8.205 0.175 RESID 25 (L): H 8.300 8.300 7.468 0.832 RESID 26 (R): HA 4.100 4.100 4.334 -0.234 RESID 26 (R): H 8.090 8.090 7.282 0.808 RESID 27 (D): HA 4.560 4.560 4.454 0.106 RESID 27 (D): H 8.280 8.280 8.341 -0.061 RESID 28 (I): HA 3.890 3.890 3.774 0.116 RESID 28 (I): H 8.260 8.260 7.416 0.844 RESID 29 (G): H 8.200 8.200 7.729 0.471 RESID 30 (I): HA 4.110 4.110 4.500 -0.390 RESID 30 (I): H 7.960 7.960 7.609 0.351 RESID 31 (S): HA 4.400 4.400 4.593 -0.193 RESID 31 (S): H 7.880 7.880 8.252 -0.372 RESID 32 (D): HA 4.910 4.910 4.604 0.306 RESID 32 (D): H 7.960 7.960 8.119 -0.159 RESID 33 (P): HA 4.310 4.310 4.300 0.010 RESID 34 (Q): HA 4.160 4.160 3.978 0.182 RESID 34 (Q): H 8.190 8.190 8.799 -0.609 RESID 35 (H): HA 4.470 4.470 4.119 0.351 RESID 35 (H): H 8.050 8.050 8.506 -0.456 RESID 36 (R): HA 4.070 4.070 4.030 0.040 RESID 36 (R): H 8.230 8.230 8.115 0.115 RESID 37 (R): HA 4.070 4.070 4.230 -0.160 RESID 37 (R): H 8.210 8.210 7.878 0.332 RESID 38 (K): HA 4.150 4.150 4.283 -0.133 RESID 38 (K): H 7.690 7.690 8.098 -0.408 RESID 39 (L): HA 4.170 4.170 4.350 -0.180 RESID 39 (L): H 7.840 7.840 8.213 -0.373 RESID 40 (L): HA 4.140 4.140 3.989 0.151 RESID 40 (L): H 8.030 8.030 7.663 0.367 RESID 41 (Q): HA 4.080 4.080 4.079 0.001 RESID 41 (Q): H 8.010 8.010 7.796 0.214 RESID 42 (A): HA 4.220 4.220 4.309 -0.089 RESID 42 (A): H 8.030 8.030 7.854 0.176 RESID 43 (A): HA 4.240 4.240 4.243 -0.003 RESID 43 (A): H 8.090 8.090 7.702 0.388 N HA C CA CB H RESID 4 (L): ----- 0.135 ----- ----- ----- -0.296 RESID 5 (L): ----- 0.181 ----- ----- ----- -0.054 RESID 6 (L): ----- 0.386 ----- ----- ----- 0.394 RESID 7 (N): ----- 0.132 ----- ----- ----- 0.176 RESID 8 (G): ----- ----- ----- ----- ----- 0.865 RESID 9 (F): ----- 0.103 ----- ----- ----- -0.222 RESID 10 (D): ----- 0.358 ----- ----- ----- 0.760 RESID 11 (D): ----- 0.142 ----- ----- ----- 0.626 RESID 12 (V): ----- 0.146 ----- ----- ----- 0.864 RESID 13 (H): ----- 0.285 ----- ----- ----- -0.315 RESID 14 (F): ----- 0.002 ----- ----- ----- 0.787 RESID 15 (L): ----- 0.435 ----- ----- ----- 1.195 RESID 16 (G): ----- ----- ----- ----- ----- 0.699 RESID 17 (S): ----- 0.355 ----- ----- ----- -0.119 RESID 18 (N): ----- 0.179 ----- ----- ----- 0.550 RESID 19 (V): ----- -0.097 ----- ----- ----- -0.254 RESID 20 (M): ----- 0.037 ----- ----- ----- 0.466 RESID 21 (E): ----- 0.158 ----- ----- ----- 0.164 RESID 22 (E): ----- -0.014 ----- ----- ----- -0.124 RESID 23 (Q): ----- -0.117 ----- ----- ----- 0.770 RESID 24 (D): ----- 0.027 ----- ----- ----- 0.175 RESID 25 (L): ----- ----- ----- ----- ----- 0.832 RESID 26 (R): ----- -0.234 ----- ----- ----- 0.808 RESID 27 (D): ----- 0.106 ----- ----- ----- -0.061 RESID 28 (I): ----- 0.116 ----- ----- ----- 0.844 RESID 29 (G): ----- ----- ----- ----- ----- 0.471 RESID 30 (I): ----- -0.390 ----- ----- ----- 0.351 RESID 31 (S): ----- -0.193 ----- ----- ----- -0.372 RESID 32 (D): ----- 0.306 ----- ----- ----- -0.159 RESID 33 (P): ----- 0.010 ----- ----- ----- ----- RESID 34 (Q): ----- 0.182 ----- ----- ----- -0.609 RESID 35 (H): ----- 0.351 ----- ----- ----- -0.456 RESID 36 (R): ----- 0.040 ----- ----- ----- 0.115 RESID 37 (R): ----- -0.160 ----- ----- ----- 0.332 RESID 38 (K): ----- -0.133 ----- ----- ----- -0.408 RESID 39 (L): ----- -0.180 ----- ----- ----- -0.373 RESID 40 (L): ----- 0.151 ----- ----- ----- 0.367 RESID 41 (Q): ----- 0.001 ----- ----- ----- 0.214 RESID 42 (A): ----- -0.089 ----- ----- ----- 0.176 RESID 43 (A): ----- -0.003 ----- ----- ----- 0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 43 Average Difference: -0.084 +/- 0.204 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: 0.517 ppm Count: 40 Average Difference: -0.233 +/- 0.467 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.126 0.014 RESID 3 (K): H 8.310 8.310 8.429 -0.119 RESID 4 (L): HA 4.200 4.200 4.598 -0.398 RESID 4 (L): H 7.650 7.650 7.732 -0.082 RESID 5 (L): HA 4.250 4.250 4.140 0.110 RESID 5 (L): H 7.550 7.550 8.019 -0.469 RESID 6 (L): HA 4.270 4.270 4.283 -0.013 RESID 6 (L): H 7.860 7.860 7.573 0.287 RESID 7 (N): HA 4.610 4.610 4.425 0.185 RESID 7 (N): H 8.030 8.030 8.665 -0.635 RESID 8 (G): H 8.170 8.170 7.942 0.228 RESID 9 (F): HA 4.400 4.400 4.131 0.269 RESID 9 (F): H 8.290 8.290 7.725 0.565 RESID 10 (D): HA 4.570 4.570 4.255 0.315 RESID 10 (D): H 8.630 8.630 8.323 0.307 RESID 11 (D): HA 4.620 4.620 4.491 0.129 RESID 11 (D): H 8.470 8.470 7.883 0.587 RESID 12 (V): HA 3.860 3.860 3.719 0.141 RESID 12 (V): H 8.270 8.270 7.348 0.922 RESID 13 (H): HA 4.360 4.360 4.349 0.011 RESID 13 (H): H 8.040 8.040 8.594 -0.554 RESID 14 (F): HA 4.450 4.450 4.483 -0.033 RESID 14 (F): H 8.460 8.460 7.809 0.651 RESID 15 (L): HA 4.130 4.130 3.744 0.386 RESID 15 (L): H 8.500 8.500 7.589 0.911 RESID 16 (G): H 8.470 8.470 7.808 0.662 RESID 17 (S): HA 4.290 4.290 3.946 0.344 RESID 17 (S): H 7.990 7.990 8.104 -0.114 RESID 18 (N): HA 4.510 4.510 4.345 0.165 RESID 18 (N): H 7.810 7.810 7.328 0.482 RESID 19 (V): HA 3.730 3.730 3.843 -0.113 RESID 19 (V): H 8.200 8.200 8.511 -0.311 RESID 20 (M): HA 4.220 4.220 4.098 0.122 RESID 20 (M): H 8.130 8.130 7.682 0.448 RESID 21 (E): HA 4.130 4.130 3.987 0.143 RESID 21 (E): H 8.130 8.130 7.960 0.170 RESID 22 (E): HA 4.060 4.060 4.088 -0.028 RESID 22 (E): H 8.220 8.220 8.328 -0.108 RESID 23 (Q): HA 4.020 4.020 4.178 -0.158 RESID 23 (Q): H 8.280 8.280 7.552 0.728 RESID 24 (D): HA 4.520 4.520 4.520 0.000 RESID 24 (D): H 8.380 8.380 8.228 0.152 RESID 25 (L): H 8.300 8.300 7.510 0.790 RESID 26 (R): HA 4.100 4.100 4.255 -0.155 RESID 26 (R): H 8.090 8.090 7.490 0.600 RESID 27 (D): HA 4.560 4.560 4.425 0.135 RESID 27 (D): H 8.280 8.280 8.038 0.242 RESID 28 (I): HA 3.890 3.890 3.873 0.017 RESID 28 (I): H 8.260 8.260 7.484 0.776 RESID 29 (G): H 8.200 8.200 7.689 0.511 RESID 30 (I): HA 4.110 4.110 4.372 -0.262 RESID 30 (I): H 7.960 7.960 7.589 0.371 RESID 31 (S): HA 4.400 4.400 4.572 -0.172 RESID 31 (S): H 7.880 7.880 8.080 -0.200 RESID 32 (D): HA 4.910 4.910 4.611 0.299 RESID 32 (D): H 7.960 7.960 7.475 0.485 RESID 33 (P): HA 4.310 4.310 4.274 0.036 RESID 34 (Q): HA 4.160 4.160 4.012 0.148 RESID 34 (Q): H 8.190 8.190 8.668 -0.478 RESID 35 (H): HA 4.470 4.470 4.251 0.219 RESID 35 (H): H 8.050 8.050 8.068 -0.017 RESID 36 (R): HA 4.070 4.070 4.090 -0.020 RESID 36 (R): H 8.230 8.230 8.303 -0.073 RESID 37 (R): HA 4.070 4.070 4.133 -0.063 RESID 37 (R): H 8.210 8.210 7.813 0.397 RESID 38 (K): HA 4.150 4.150 4.200 -0.050 RESID 38 (K): H 7.690 7.690 7.847 -0.157 RESID 39 (L): HA 4.170 4.170 4.264 -0.094 RESID 39 (L): H 7.840 7.840 7.974 -0.134 RESID 40 (L): HA 4.140 4.140 4.010 0.130 RESID 40 (L): H 8.030 8.030 8.030 0.000 RESID 41 (Q): HA 4.080 4.080 4.096 -0.016 RESID 41 (Q): H 8.010 8.010 7.732 0.278 RESID 42 (A): HA 4.220 4.220 4.387 -0.167 RESID 42 (A): H 8.030 8.030 7.695 0.335 RESID 43 (A): HA 4.240 4.240 4.222 0.018 RESID 43 (A): H 8.090 8.090 7.905 0.184 N HA C CA CB H RESID 4 (L): ----- -0.398 ----- ----- ----- -0.082 RESID 5 (L): ----- 0.110 ----- ----- ----- -0.469 RESID 6 (L): ----- -0.013 ----- ----- ----- 0.287 RESID 7 (N): ----- 0.185 ----- ----- ----- -0.635 RESID 8 (G): ----- ----- ----- ----- ----- 0.228 RESID 9 (F): ----- 0.269 ----- ----- ----- 0.565 RESID 10 (D): ----- 0.315 ----- ----- ----- 0.307 RESID 11 (D): ----- 0.129 ----- ----- ----- 0.587 RESID 12 (V): ----- 0.141 ----- ----- ----- 0.922 RESID 13 (H): ----- 0.011 ----- ----- ----- -0.554 RESID 14 (F): ----- -0.033 ----- ----- ----- 0.651 RESID 15 (L): ----- 0.386 ----- ----- ----- 0.911 RESID 16 (G): ----- ----- ----- ----- ----- 0.662 RESID 17 (S): ----- 0.344 ----- ----- ----- -0.114 RESID 18 (N): ----- 0.165 ----- ----- ----- 0.482 RESID 19 (V): ----- -0.113 ----- ----- ----- -0.311 RESID 20 (M): ----- 0.122 ----- ----- ----- 0.448 RESID 21 (E): ----- 0.143 ----- ----- ----- 0.170 RESID 22 (E): ----- -0.028 ----- ----- ----- -0.108 RESID 23 (Q): ----- -0.158 ----- ----- ----- 0.728 RESID 24 (D): ----- 0.000 ----- ----- ----- 0.152 RESID 25 (L): ----- ----- ----- ----- ----- 0.790 RESID 26 (R): ----- -0.155 ----- ----- ----- 0.600 RESID 27 (D): ----- 0.135 ----- ----- ----- 0.242 RESID 28 (I): ----- 0.017 ----- ----- ----- 0.776 RESID 29 (G): ----- ----- ----- ----- ----- 0.511 RESID 30 (I): ----- -0.262 ----- ----- ----- 0.371 RESID 31 (S): ----- -0.172 ----- ----- ----- -0.200 RESID 32 (D): ----- 0.299 ----- ----- ----- 0.485 RESID 33 (P): ----- 0.036 ----- ----- ----- ----- RESID 34 (Q): ----- 0.148 ----- ----- ----- -0.478 RESID 35 (H): ----- 0.219 ----- ----- ----- -0.017 RESID 36 (R): ----- -0.020 ----- ----- ----- -0.073 RESID 37 (R): ----- -0.063 ----- ----- ----- 0.397 RESID 38 (K): ----- -0.050 ----- ----- ----- -0.157 RESID 39 (L): ----- -0.094 ----- ----- ----- -0.134 RESID 40 (L): ----- 0.130 ----- ----- ----- 0.000 RESID 41 (Q): ----- -0.016 ----- ----- ----- 0.278 RESID 42 (A): ----- -0.167 ----- ----- ----- 0.335 RESID 43 (A): ----- 0.018 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 43 Average Difference: -0.063 +/- 0.189 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: 0.461 ppm Count: 40 Average Difference: -0.216 +/- 0.413 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.342 -0.202 RESID 3 (K): H 8.310 8.310 8.402 -0.092 RESID 4 (L): HA 4.200 4.200 4.274 -0.074 RESID 4 (L): H 7.650 7.650 7.822 -0.172 RESID 5 (L): HA 4.250 4.250 4.169 0.081 RESID 5 (L): H 7.550 7.550 8.098 -0.548 RESID 6 (L): HA 4.270 4.270 4.474 -0.204 RESID 6 (L): H 7.860 7.860 7.450 0.410 RESID 7 (N): HA 4.610 4.610 4.429 0.181 RESID 7 (N): H 8.030 8.030 8.388 -0.358 RESID 8 (G): H 8.170 8.170 7.392 0.778 RESID 9 (F): HA 4.400 4.400 4.374 0.026 RESID 9 (F): H 8.290 8.290 7.753 0.537 RESID 10 (D): HA 4.570 4.570 4.330 0.240 RESID 10 (D): H 8.630 8.630 8.051 0.579 RESID 11 (D): HA 4.620 4.620 4.472 0.148 RESID 11 (D): H 8.470 8.470 8.338 0.132 RESID 12 (V): HA 3.860 3.860 3.760 0.100 RESID 12 (V): H 8.270 8.270 7.549 0.721 RESID 13 (H): HA 4.360 4.360 4.354 0.006 RESID 13 (H): H 8.040 8.040 8.689 -0.649 RESID 14 (F): HA 4.450 4.450 4.418 0.032 RESID 14 (F): H 8.460 8.460 7.802 0.658 RESID 15 (L): HA 4.130 4.130 4.003 0.127 RESID 15 (L): H 8.500 8.500 7.577 0.923 RESID 16 (G): H 8.470 8.470 8.263 0.207 RESID 17 (S): HA 4.290 4.290 3.974 0.316 RESID 17 (S): H 7.990 7.990 7.723 0.267 RESID 18 (N): HA 4.510 4.510 4.494 0.016 RESID 18 (N): H 7.810 7.810 7.218 0.592 RESID 19 (V): HA 3.730 3.730 3.693 0.037 RESID 19 (V): H 8.200 8.200 8.560 -0.360 RESID 20 (M): HA 4.220 4.220 4.196 0.024 RESID 20 (M): H 8.130 8.130 7.782 0.348 RESID 21 (E): HA 4.130 4.130 4.022 0.108 RESID 21 (E): H 8.130 8.130 8.122 0.008 RESID 22 (E): HA 4.060 4.060 4.131 -0.071 RESID 22 (E): H 8.220 8.220 8.350 -0.130 RESID 23 (Q): HA 4.020 4.020 4.198 -0.178 RESID 23 (Q): H 8.280 8.280 7.592 0.688 RESID 24 (D): HA 4.520 4.520 4.505 0.015 RESID 24 (D): H 8.380 8.380 8.126 0.254 RESID 25 (L): H 8.300 8.300 7.448 0.852 RESID 26 (R): HA 4.100 4.100 4.320 -0.220 RESID 26 (R): H 8.090 8.090 7.339 0.751 RESID 27 (D): HA 4.560 4.560 4.530 0.030 RESID 27 (D): H 8.280 8.280 8.250 0.030 RESID 28 (I): HA 3.890 3.890 3.828 0.062 RESID 28 (I): H 8.260 8.260 7.464 0.796 RESID 29 (G): H 8.200 8.200 7.527 0.673 RESID 30 (I): HA 4.110 4.110 4.526 -0.416 RESID 30 (I): H 7.960 7.960 7.695 0.265 RESID 31 (S): HA 4.400 4.400 4.574 -0.174 RESID 31 (S): H 7.880 7.880 8.052 -0.172 RESID 32 (D): HA 4.910 4.910 4.618 0.292 RESID 32 (D): H 7.960 7.960 7.894 0.066 RESID 33 (P): HA 4.310 4.310 4.321 -0.011 RESID 34 (Q): HA 4.160 4.160 3.988 0.172 RESID 34 (Q): H 8.190 8.190 8.737 -0.547 RESID 35 (H): HA 4.470 4.470 4.148 0.322 RESID 35 (H): H 8.050 8.050 7.708 0.342 RESID 36 (R): HA 4.070 4.070 4.038 0.032 RESID 36 (R): H 8.230 8.230 8.430 -0.200 RESID 37 (R): HA 4.070 4.070 4.170 -0.100 RESID 37 (R): H 8.210 8.210 7.900 0.310 RESID 38 (K): HA 4.150 4.150 4.272 -0.122 RESID 38 (K): H 7.690 7.690 7.626 0.064 RESID 39 (L): HA 4.170 4.170 4.325 -0.155 RESID 39 (L): H 7.840 7.840 7.968 -0.128 RESID 40 (L): HA 4.140 4.140 4.059 0.081 RESID 40 (L): H 8.030 8.030 8.472 -0.442 RESID 41 (Q): HA 4.080 4.080 4.128 -0.048 RESID 41 (Q): H 8.010 8.010 7.724 0.286 RESID 42 (A): HA 4.220 4.220 4.393 -0.173 RESID 42 (A): H 8.030 8.030 7.772 0.258 RESID 43 (A): HA 4.240 4.240 4.187 0.053 RESID 43 (A): H 8.090 8.090 7.900 0.190 N HA C CA CB H RESID 4 (L): ----- -0.074 ----- ----- ----- -0.172 RESID 5 (L): ----- 0.081 ----- ----- ----- -0.548 RESID 6 (L): ----- -0.204 ----- ----- ----- 0.410 RESID 7 (N): ----- 0.181 ----- ----- ----- -0.358 RESID 8 (G): ----- ----- ----- ----- ----- 0.778 RESID 9 (F): ----- 0.026 ----- ----- ----- 0.537 RESID 10 (D): ----- 0.240 ----- ----- ----- 0.579 RESID 11 (D): ----- 0.148 ----- ----- ----- 0.132 RESID 12 (V): ----- 0.100 ----- ----- ----- 0.721 RESID 13 (H): ----- 0.006 ----- ----- ----- -0.649 RESID 14 (F): ----- 0.032 ----- ----- ----- 0.658 RESID 15 (L): ----- 0.127 ----- ----- ----- 0.923 RESID 16 (G): ----- ----- ----- ----- ----- 0.207 RESID 17 (S): ----- 0.316 ----- ----- ----- 0.267 RESID 18 (N): ----- 0.016 ----- ----- ----- 0.592 RESID 19 (V): ----- 0.037 ----- ----- ----- -0.360 RESID 20 (M): ----- 0.024 ----- ----- ----- 0.348 RESID 21 (E): ----- 0.108 ----- ----- ----- 0.008 RESID 22 (E): ----- -0.071 ----- ----- ----- -0.130 RESID 23 (Q): ----- -0.178 ----- ----- ----- 0.688 RESID 24 (D): ----- 0.015 ----- ----- ----- 0.254 RESID 25 (L): ----- ----- ----- ----- ----- 0.852 RESID 26 (R): ----- -0.220 ----- ----- ----- 0.751 RESID 27 (D): ----- 0.030 ----- ----- ----- 0.030 RESID 28 (I): ----- 0.062 ----- ----- ----- 0.796 RESID 29 (G): ----- ----- ----- ----- ----- 0.673 RESID 30 (I): ----- -0.416 ----- ----- ----- 0.265 RESID 31 (S): ----- -0.174 ----- ----- ----- -0.172 RESID 32 (D): ----- 0.292 ----- ----- ----- 0.066 RESID 33 (P): ----- -0.011 ----- ----- ----- ----- RESID 34 (Q): ----- 0.172 ----- ----- ----- -0.547 RESID 35 (H): ----- 0.322 ----- ----- ----- 0.342 RESID 36 (R): ----- 0.032 ----- ----- ----- -0.200 RESID 37 (R): ----- -0.100 ----- ----- ----- 0.310 RESID 38 (K): ----- -0.122 ----- ----- ----- 0.064 RESID 39 (L): ----- -0.155 ----- ----- ----- -0.128 RESID 40 (L): ----- 0.081 ----- ----- ----- -0.442 RESID 41 (Q): ----- -0.048 ----- ----- ----- 0.286 RESID 42 (A): ----- -0.173 ----- ----- ----- 0.258 RESID 43 (A): ----- 0.053 ----- ----- ----- 0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 43 Average Difference: -0.021 +/- 0.172 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: 0.469 ppm Count: 40 Average Difference: -0.205 +/- 0.428 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.345 -0.205 RESID 3 (K): H 8.310 8.310 8.051 0.259 RESID 4 (L): HA 4.200 4.200 4.517 -0.317 RESID 4 (L): H 7.650 7.650 8.020 -0.370 RESID 5 (L): HA 4.250 4.250 4.082 0.168 RESID 5 (L): H 7.550 7.550 7.720 -0.170 RESID 6 (L): HA 4.270 4.270 3.997 0.273 RESID 6 (L): H 7.860 7.860 8.023 -0.163 RESID 7 (N): HA 4.610 4.610 4.511 0.099 RESID 7 (N): H 8.030 8.030 7.760 0.270 RESID 8 (G): H 8.170 8.170 7.612 0.558 RESID 9 (F): HA 4.400 4.400 4.402 -0.002 RESID 9 (F): H 8.290 8.290 8.105 0.185 RESID 10 (D): HA 4.570 4.570 4.241 0.329 RESID 10 (D): H 8.630 8.630 8.396 0.234 RESID 11 (D): HA 4.620 4.620 4.488 0.132 RESID 11 (D): H 8.470 8.470 8.059 0.411 RESID 12 (V): HA 3.860 3.860 3.691 0.169 RESID 12 (V): H 8.270 8.270 7.459 0.811 RESID 13 (H): HA 4.360 4.360 4.175 0.185 RESID 13 (H): H 8.040 8.040 8.539 -0.499 RESID 14 (F): HA 4.450 4.450 4.447 0.003 RESID 14 (F): H 8.460 8.460 7.752 0.708 RESID 15 (L): HA 4.130 4.130 3.911 0.219 RESID 15 (L): H 8.500 8.500 7.553 0.947 RESID 16 (G): H 8.470 8.470 8.555 -0.085 RESID 17 (S): HA 4.290 4.290 4.177 0.113 RESID 17 (S): H 7.990 7.990 7.799 0.191 RESID 18 (N): HA 4.510 4.510 4.540 -0.030 RESID 18 (N): H 7.810 7.810 7.632 0.178 RESID 19 (V): HA 3.730 3.730 3.894 -0.164 RESID 19 (V): H 8.200 8.200 8.540 -0.340 RESID 20 (M): HA 4.220 4.220 4.236 -0.016 RESID 20 (M): H 8.130 8.130 7.529 0.601 RESID 21 (E): HA 4.130 4.130 4.002 0.128 RESID 21 (E): H 8.130 8.130 7.757 0.373 RESID 22 (E): HA 4.060 4.060 4.099 -0.039 RESID 22 (E): H 8.220 8.220 8.287 -0.067 RESID 23 (Q): HA 4.020 4.020 4.170 -0.150 RESID 23 (Q): H 8.280 8.280 7.667 0.613 RESID 24 (D): HA 4.520 4.520 4.484 0.036 RESID 24 (D): H 8.380 8.380 8.021 0.359 RESID 25 (L): H 8.300 8.300 7.506 0.794 RESID 26 (R): HA 4.100 4.100 4.270 -0.170 RESID 26 (R): H 8.090 8.090 7.327 0.763 RESID 27 (D): HA 4.560 4.560 4.398 0.162 RESID 27 (D): H 8.280 8.280 8.094 0.186 RESID 28 (I): HA 3.890 3.890 3.854 0.036 RESID 28 (I): H 8.260 8.260 7.479 0.781 RESID 29 (G): H 8.200 8.200 7.728 0.472 RESID 30 (I): HA 4.110 4.110 4.382 -0.272 RESID 30 (I): H 7.960 7.960 7.603 0.357 RESID 31 (S): HA 4.400 4.400 4.567 -0.167 RESID 31 (S): H 7.880 7.880 8.052 -0.172 RESID 32 (D): HA 4.910 4.910 4.647 0.263 RESID 32 (D): H 7.960 7.960 7.508 0.452 RESID 33 (P): HA 4.310 4.310 4.296 0.014 RESID 34 (Q): HA 4.160 4.160 4.010 0.150 RESID 34 (Q): H 8.190 8.190 8.659 -0.469 RESID 35 (H): HA 4.470 4.470 4.241 0.229 RESID 35 (H): H 8.050 8.050 8.122 -0.072 RESID 36 (R): HA 4.070 4.070 4.058 0.012 RESID 36 (R): H 8.230 8.230 8.060 0.170 RESID 37 (R): HA 4.070 4.070 4.142 -0.072 RESID 37 (R): H 8.210 8.210 7.634 0.576 RESID 38 (K): HA 4.150 4.150 4.199 -0.049 RESID 38 (K): H 7.690 7.690 8.067 -0.377 RESID 39 (L): HA 4.170 4.170 4.265 -0.095 RESID 39 (L): H 7.840 7.840 8.053 -0.213 RESID 40 (L): HA 4.140 4.140 4.035 0.105 RESID 40 (L): H 8.030 8.030 7.817 0.213 RESID 41 (Q): HA 4.080 4.080 4.113 -0.033 RESID 41 (Q): H 8.010 8.010 7.975 0.035 RESID 42 (A): HA 4.220 4.220 4.334 -0.114 RESID 42 (A): H 8.030 8.030 7.878 0.152 RESID 43 (A): HA 4.240 4.240 4.244 -0.004 RESID 43 (A): H 8.090 8.090 7.711 0.379 N HA C CA CB H RESID 4 (L): ----- -0.317 ----- ----- ----- -0.370 RESID 5 (L): ----- 0.168 ----- ----- ----- -0.170 RESID 6 (L): ----- 0.273 ----- ----- ----- -0.163 RESID 7 (N): ----- 0.099 ----- ----- ----- 0.270 RESID 8 (G): ----- ----- ----- ----- ----- 0.558 RESID 9 (F): ----- -0.002 ----- ----- ----- 0.185 RESID 10 (D): ----- 0.329 ----- ----- ----- 0.234 RESID 11 (D): ----- 0.132 ----- ----- ----- 0.411 RESID 12 (V): ----- 0.169 ----- ----- ----- 0.811 RESID 13 (H): ----- 0.185 ----- ----- ----- -0.499 RESID 14 (F): ----- 0.003 ----- ----- ----- 0.708 RESID 15 (L): ----- 0.219 ----- ----- ----- 0.947 RESID 16 (G): ----- ----- ----- ----- ----- -0.085 RESID 17 (S): ----- 0.113 ----- ----- ----- 0.191 RESID 18 (N): ----- -0.030 ----- ----- ----- 0.178 RESID 19 (V): ----- -0.164 ----- ----- ----- -0.340 RESID 20 (M): ----- -0.016 ----- ----- ----- 0.601 RESID 21 (E): ----- 0.128 ----- ----- ----- 0.373 RESID 22 (E): ----- -0.039 ----- ----- ----- -0.067 RESID 23 (Q): ----- -0.150 ----- ----- ----- 0.613 RESID 24 (D): ----- 0.036 ----- ----- ----- 0.359 RESID 25 (L): ----- ----- ----- ----- ----- 0.794 RESID 26 (R): ----- -0.170 ----- ----- ----- 0.763 RESID 27 (D): ----- 0.162 ----- ----- ----- 0.186 RESID 28 (I): ----- 0.036 ----- ----- ----- 0.781 RESID 29 (G): ----- ----- ----- ----- ----- 0.472 RESID 30 (I): ----- -0.272 ----- ----- ----- 0.357 RESID 31 (S): ----- -0.167 ----- ----- ----- -0.172 RESID 32 (D): ----- 0.263 ----- ----- ----- 0.452 RESID 33 (P): ----- 0.014 ----- ----- ----- ----- RESID 34 (Q): ----- 0.150 ----- ----- ----- -0.469 RESID 35 (H): ----- 0.229 ----- ----- ----- -0.072 RESID 36 (R): ----- 0.012 ----- ----- ----- 0.170 RESID 37 (R): ----- -0.072 ----- ----- ----- 0.576 RESID 38 (K): ----- -0.049 ----- ----- ----- -0.377 RESID 39 (L): ----- -0.095 ----- ----- ----- -0.213 RESID 40 (L): ----- 0.105 ----- ----- ----- 0.213 RESID 41 (Q): ----- -0.033 ----- ----- ----- 0.035 RESID 42 (A): ----- -0.114 ----- ----- ----- 0.152 RESID 43 (A): ----- -0.004 ----- ----- ----- 0.379 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 43 Average Difference: -0.037 +/- 0.167 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: 0.443 ppm Count: 40 Average Difference: -0.226 +/- 0.385 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.098 0.042 RESID 3 (K): H 8.310 8.310 8.339 -0.029 RESID 4 (L): HA 4.200 4.200 4.154 0.046 RESID 4 (L): H 7.650 7.650 7.941 -0.291 RESID 5 (L): HA 4.250 4.250 4.175 0.075 RESID 5 (L): H 7.550 7.550 7.534 0.016 RESID 6 (L): HA 4.270 4.270 3.838 0.432 RESID 6 (L): H 7.860 7.860 8.273 -0.413 RESID 7 (N): HA 4.610 4.610 4.556 0.054 RESID 7 (N): H 8.030 8.030 8.086 -0.056 RESID 8 (G): H 8.170 8.170 7.454 0.716 RESID 9 (F): HA 4.400 4.400 4.241 0.159 RESID 9 (F): H 8.290 8.290 8.742 -0.452 RESID 10 (D): HA 4.570 4.570 4.308 0.262 RESID 10 (D): H 8.630 8.630 8.002 0.628 RESID 11 (D): HA 4.620 4.620 4.556 0.064 RESID 11 (D): H 8.470 8.470 7.913 0.557 RESID 12 (V): HA 3.860 3.860 3.723 0.137 RESID 12 (V): H 8.270 8.270 7.314 0.956 RESID 13 (H): HA 4.360 4.360 4.380 -0.020 RESID 13 (H): H 8.040 8.040 8.837 -0.797 RESID 14 (F): HA 4.450 4.450 4.500 -0.050 RESID 14 (F): H 8.460 8.460 7.759 0.701 RESID 15 (L): HA 4.130 4.130 3.746 0.384 RESID 15 (L): H 8.500 8.500 7.571 0.929 RESID 16 (G): H 8.470 8.470 8.067 0.403 RESID 17 (S): HA 4.290 4.290 4.176 0.114 RESID 17 (S): H 7.990 7.990 7.886 0.104 RESID 18 (N): HA 4.510 4.510 4.605 -0.095 RESID 18 (N): H 7.810 7.810 7.591 0.219 RESID 19 (V): HA 3.730 3.730 3.887 -0.157 RESID 19 (V): H 8.200 8.200 8.538 -0.338 RESID 20 (M): HA 4.220 4.220 4.270 -0.050 RESID 20 (M): H 8.130 8.130 7.524 0.606 RESID 21 (E): HA 4.130 4.130 4.018 0.112 RESID 21 (E): H 8.130 8.130 7.775 0.355 RESID 22 (E): HA 4.060 4.060 4.097 -0.037 RESID 22 (E): H 8.220 8.220 8.298 -0.078 RESID 23 (Q): HA 4.020 4.020 4.158 -0.138 RESID 23 (Q): H 8.280 8.280 7.615 0.665 RESID 24 (D): HA 4.520 4.520 4.511 0.009 RESID 24 (D): H 8.380 8.380 8.019 0.361 RESID 25 (L): H 8.300 8.300 7.444 0.856 RESID 26 (R): HA 4.100 4.100 4.224 -0.124 RESID 26 (R): H 8.090 8.090 7.297 0.793 RESID 27 (D): HA 4.560 4.560 4.386 0.174 RESID 27 (D): H 8.280 8.280 8.160 0.120 RESID 28 (I): HA 3.890 3.890 3.858 0.032 RESID 28 (I): H 8.260 8.260 7.500 0.760 RESID 29 (G): H 8.200 8.200 7.789 0.411 RESID 30 (I): HA 4.110 4.110 4.380 -0.270 RESID 30 (I): H 7.960 7.960 7.513 0.447 RESID 31 (S): HA 4.400 4.400 4.527 -0.127 RESID 31 (S): H 7.880 7.880 8.109 -0.229 RESID 32 (D): HA 4.910 4.910 4.668 0.242 RESID 32 (D): H 7.960 7.960 7.550 0.410 RESID 33 (P): HA 4.310 4.310 4.304 0.006 RESID 34 (Q): HA 4.160 4.160 4.006 0.154 RESID 34 (Q): H 8.190 8.190 8.612 -0.422 RESID 35 (H): HA 4.470 4.470 4.218 0.252 RESID 35 (H): H 8.050 8.050 8.121 -0.071 RESID 36 (R): HA 4.070 4.070 4.047 0.023 RESID 36 (R): H 8.230 8.230 8.150 0.080 RESID 37 (R): HA 4.070 4.070 4.162 -0.092 RESID 37 (R): H 8.210 8.210 7.853 0.357 RESID 38 (K): HA 4.150 4.150 4.214 -0.064 RESID 38 (K): H 7.690 7.690 7.980 -0.290 RESID 39 (L): HA 4.170 4.170 4.314 -0.144 RESID 39 (L): H 7.840 7.840 8.211 -0.371 RESID 40 (L): HA 4.140 4.140 3.991 0.149 RESID 40 (L): H 8.030 8.030 7.695 0.335 RESID 41 (Q): HA 4.080 4.080 4.098 -0.018 RESID 41 (Q): H 8.010 8.010 7.761 0.249 RESID 42 (A): HA 4.220 4.220 4.302 -0.082 RESID 42 (A): H 8.030 8.030 7.809 0.221 RESID 43 (A): HA 4.240 4.240 4.234 0.006 RESID 43 (A): H 8.090 8.090 7.864 0.226 N HA C CA CB H RESID 4 (L): ----- 0.046 ----- ----- ----- -0.291 RESID 5 (L): ----- 0.075 ----- ----- ----- 0.016 RESID 6 (L): ----- 0.432 ----- ----- ----- -0.413 RESID 7 (N): ----- 0.054 ----- ----- ----- -0.056 RESID 8 (G): ----- ----- ----- ----- ----- 0.716 RESID 9 (F): ----- 0.159 ----- ----- ----- -0.452 RESID 10 (D): ----- 0.262 ----- ----- ----- 0.628 RESID 11 (D): ----- 0.064 ----- ----- ----- 0.557 RESID 12 (V): ----- 0.137 ----- ----- ----- 0.956 RESID 13 (H): ----- -0.020 ----- ----- ----- -0.797 RESID 14 (F): ----- -0.050 ----- ----- ----- 0.701 RESID 15 (L): ----- 0.384 ----- ----- ----- 0.929 RESID 16 (G): ----- ----- ----- ----- ----- 0.403 RESID 17 (S): ----- 0.114 ----- ----- ----- 0.104 RESID 18 (N): ----- -0.095 ----- ----- ----- 0.219 RESID 19 (V): ----- -0.157 ----- ----- ----- -0.338 RESID 20 (M): ----- -0.050 ----- ----- ----- 0.606 RESID 21 (E): ----- 0.112 ----- ----- ----- 0.355 RESID 22 (E): ----- -0.037 ----- ----- ----- -0.078 RESID 23 (Q): ----- -0.138 ----- ----- ----- 0.665 RESID 24 (D): ----- 0.009 ----- ----- ----- 0.361 RESID 25 (L): ----- ----- ----- ----- ----- 0.856 RESID 26 (R): ----- -0.124 ----- ----- ----- 0.793 RESID 27 (D): ----- 0.174 ----- ----- ----- 0.120 RESID 28 (I): ----- 0.032 ----- ----- ----- 0.760 RESID 29 (G): ----- ----- ----- ----- ----- 0.411 RESID 30 (I): ----- -0.270 ----- ----- ----- 0.447 RESID 31 (S): ----- -0.127 ----- ----- ----- -0.229 RESID 32 (D): ----- 0.242 ----- ----- ----- 0.410 RESID 33 (P): ----- 0.006 ----- ----- ----- ----- RESID 34 (Q): ----- 0.154 ----- ----- ----- -0.422 RESID 35 (H): ----- 0.252 ----- ----- ----- -0.071 RESID 36 (R): ----- 0.023 ----- ----- ----- 0.080 RESID 37 (R): ----- -0.092 ----- ----- ----- 0.357 RESID 38 (K): ----- -0.064 ----- ----- ----- -0.290 RESID 39 (L): ----- -0.144 ----- ----- ----- -0.371 RESID 40 (L): ----- 0.149 ----- ----- ----- 0.335 RESID 41 (Q): ----- -0.018 ----- ----- ----- 0.249 RESID 42 (A): ----- -0.082 ----- ----- ----- 0.221 RESID 43 (A): ----- 0.006 ----- ----- ----- 0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 43 Average Difference: -0.049 +/- 0.164 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: 0.483 ppm Count: 40 Average Difference: -0.216 +/- 0.438 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.350 -0.210 RESID 3 (K): H 8.310 8.310 8.441 -0.131 RESID 4 (L): HA 4.200 4.200 4.290 -0.090 RESID 4 (L): H 7.650 7.650 7.741 -0.091 RESID 5 (L): HA 4.250 4.250 4.145 0.105 RESID 5 (L): H 7.550 7.550 7.867 -0.317 RESID 6 (L): HA 4.270 4.270 3.981 0.289 RESID 6 (L): H 7.860 7.860 7.683 0.177 RESID 7 (N): HA 4.610 4.610 4.453 0.157 RESID 7 (N): H 8.030 8.030 7.780 0.250 RESID 8 (G): H 8.170 8.170 7.519 0.651 RESID 9 (F): HA 4.400 4.400 4.431 -0.031 RESID 9 (F): H 8.290 8.290 8.481 -0.191 RESID 10 (D): HA 4.570 4.570 4.495 0.075 RESID 10 (D): H 8.630 8.630 8.256 0.374 RESID 11 (D): HA 4.620 4.620 4.732 -0.112 RESID 11 (D): H 8.470 8.470 7.539 0.931 RESID 12 (V): HA 3.860 3.860 3.726 0.134 RESID 12 (V): H 8.270 8.270 7.554 0.716 RESID 13 (H): HA 4.360 4.360 4.135 0.225 RESID 13 (H): H 8.040 8.040 7.506 0.534 RESID 14 (F): HA 4.450 4.450 4.365 0.085 RESID 14 (F): H 8.460 8.460 7.373 1.087 RESID 15 (L): HA 4.130 4.130 3.660 0.470 RESID 15 (L): H 8.500 8.500 7.438 1.062 RESID 16 (G): H 8.470 8.470 7.694 0.776 RESID 17 (S): HA 4.290 4.290 4.170 0.120 RESID 17 (S): H 7.990 7.990 7.828 0.162 RESID 18 (N): HA 4.510 4.510 4.425 0.085 RESID 18 (N): H 7.810 7.810 7.484 0.326 RESID 19 (V): HA 3.730 3.730 3.708 0.022 RESID 19 (V): H 8.200 8.200 8.399 -0.199 RESID 20 (M): HA 4.220 4.220 4.222 -0.002 RESID 20 (M): H 8.130 8.130 7.476 0.654 RESID 21 (E): HA 4.130 4.130 4.024 0.106 RESID 21 (E): H 8.130 8.130 7.750 0.381 RESID 22 (E): HA 4.060 4.060 4.110 -0.050 RESID 22 (E): H 8.220 8.220 8.120 0.100 RESID 23 (Q): HA 4.020 4.020 4.202 -0.182 RESID 23 (Q): H 8.280 8.280 7.564 0.716 RESID 24 (D): HA 4.520 4.520 4.506 0.014 RESID 24 (D): H 8.380 8.380 7.992 0.388 RESID 25 (L): H 8.300 8.300 7.426 0.874 RESID 26 (R): HA 4.100 4.100 4.296 -0.196 RESID 26 (R): H 8.090 8.090 7.611 0.479 RESID 27 (D): HA 4.560 4.560 4.416 0.144 RESID 27 (D): H 8.280 8.280 7.961 0.319 RESID 28 (I): HA 3.890 3.890 3.815 0.075 RESID 28 (I): H 8.260 8.260 7.389 0.871 RESID 29 (G): H 8.200 8.200 7.747 0.453 RESID 30 (I): HA 4.110 4.110 4.466 -0.356 RESID 30 (I): H 7.960 7.960 7.511 0.449 RESID 31 (S): HA 4.400 4.400 4.572 -0.172 RESID 31 (S): H 7.880 7.880 8.001 -0.121 RESID 32 (D): HA 4.910 4.910 4.630 0.280 RESID 32 (D): H 7.960 7.960 7.670 0.290 RESID 33 (P): HA 4.310 4.310 4.301 0.009 RESID 34 (Q): HA 4.160 4.160 3.974 0.186 RESID 34 (Q): H 8.190 8.190 8.689 -0.499 RESID 35 (H): HA 4.470 4.470 4.161 0.309 RESID 35 (H): H 8.050 8.050 7.801 0.249 RESID 36 (R): HA 4.070 4.070 4.037 0.033 RESID 36 (R): H 8.230 8.230 8.213 0.017 RESID 37 (R): HA 4.070 4.070 4.230 -0.160 RESID 37 (R): H 8.210 8.210 8.088 0.122 RESID 38 (K): HA 4.150 4.150 4.231 -0.081 RESID 38 (K): H 7.690 7.690 7.879 -0.189 RESID 39 (L): HA 4.170 4.170 4.266 -0.096 RESID 39 (L): H 7.840 7.840 8.368 -0.528 RESID 40 (L): HA 4.140 4.140 4.016 0.124 RESID 40 (L): H 8.030 8.030 7.596 0.434 RESID 41 (Q): HA 4.080 4.080 4.059 0.021 RESID 41 (Q): H 8.010 8.010 7.842 0.168 RESID 42 (A): HA 4.220 4.220 4.317 -0.097 RESID 42 (A): H 8.030 8.030 7.859 0.171 RESID 43 (A): HA 4.240 4.240 4.235 0.005 RESID 43 (A): H 8.090 8.090 7.713 0.377 N HA C CA CB H RESID 4 (L): ----- -0.090 ----- ----- ----- -0.091 RESID 5 (L): ----- 0.105 ----- ----- ----- -0.317 RESID 6 (L): ----- 0.289 ----- ----- ----- 0.177 RESID 7 (N): ----- 0.157 ----- ----- ----- 0.250 RESID 8 (G): ----- ----- ----- ----- ----- 0.651 RESID 9 (F): ----- -0.031 ----- ----- ----- -0.191 RESID 10 (D): ----- 0.075 ----- ----- ----- 0.374 RESID 11 (D): ----- -0.112 ----- ----- ----- 0.931 RESID 12 (V): ----- 0.134 ----- ----- ----- 0.716 RESID 13 (H): ----- 0.225 ----- ----- ----- 0.534 RESID 14 (F): ----- 0.085 ----- ----- ----- 1.087 RESID 15 (L): ----- 0.470 ----- ----- ----- 1.062 RESID 16 (G): ----- ----- ----- ----- ----- 0.776 RESID 17 (S): ----- 0.120 ----- ----- ----- 0.162 RESID 18 (N): ----- 0.085 ----- ----- ----- 0.326 RESID 19 (V): ----- 0.022 ----- ----- ----- -0.199 RESID 20 (M): ----- -0.002 ----- ----- ----- 0.654 RESID 21 (E): ----- 0.106 ----- ----- ----- 0.381 RESID 22 (E): ----- -0.050 ----- ----- ----- 0.100 RESID 23 (Q): ----- -0.182 ----- ----- ----- 0.716 RESID 24 (D): ----- 0.014 ----- ----- ----- 0.388 RESID 25 (L): ----- ----- ----- ----- ----- 0.874 RESID 26 (R): ----- -0.196 ----- ----- ----- 0.479 RESID 27 (D): ----- 0.144 ----- ----- ----- 0.319 RESID 28 (I): ----- 0.075 ----- ----- ----- 0.871 RESID 29 (G): ----- ----- ----- ----- ----- 0.453 RESID 30 (I): ----- -0.356 ----- ----- ----- 0.449 RESID 31 (S): ----- -0.172 ----- ----- ----- -0.121 RESID 32 (D): ----- 0.280 ----- ----- ----- 0.290 RESID 33 (P): ----- 0.009 ----- ----- ----- ----- RESID 34 (Q): ----- 0.186 ----- ----- ----- -0.499 RESID 35 (H): ----- 0.309 ----- ----- ----- 0.249 RESID 36 (R): ----- 0.033 ----- ----- ----- 0.017 RESID 37 (R): ----- -0.160 ----- ----- ----- 0.122 RESID 38 (K): ----- -0.081 ----- ----- ----- -0.189 RESID 39 (L): ----- -0.096 ----- ----- ----- -0.528 RESID 40 (L): ----- 0.124 ----- ----- ----- 0.434 RESID 41 (Q): ----- 0.021 ----- ----- ----- 0.168 RESID 42 (A): ----- -0.097 ----- ----- ----- 0.171 RESID 43 (A): ----- 0.005 ----- ----- ----- 0.377 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 43 Average Difference: -0.046 +/- 0.186 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: 0.505 ppm Count: 40 Average Difference: -0.307 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.154 -0.014 RESID 3 (K): H 8.310 8.310 8.463 -0.153 RESID 4 (L): HA 4.200 4.200 3.992 0.208 RESID 4 (L): H 7.650 7.650 7.883 -0.233 RESID 5 (L): HA 4.250 4.250 4.261 -0.011 RESID 5 (L): H 7.550 7.550 7.955 -0.405 RESID 6 (L): HA 4.270 4.270 3.990 0.280 RESID 6 (L): H 7.860 7.860 8.173 -0.313 RESID 7 (N): HA 4.610 4.610 4.535 0.075 RESID 7 (N): H 8.030 8.030 8.426 -0.396 RESID 8 (G): H 8.170 8.170 7.953 0.217 RESID 9 (F): HA 4.400 4.400 4.354 0.046 RESID 9 (F): H 8.290 8.290 8.334 -0.044 RESID 10 (D): HA 4.570 4.570 4.282 0.288 RESID 10 (D): H 8.630 8.630 7.819 0.811 RESID 11 (D): HA 4.620 4.620 4.510 0.110 RESID 11 (D): H 8.470 8.470 8.647 -0.177 RESID 12 (V): HA 3.860 3.860 3.789 0.071 RESID 12 (V): H 8.270 8.270 7.310 0.960 RESID 13 (H): HA 4.360 4.360 4.369 -0.009 RESID 13 (H): H 8.040 8.040 8.670 -0.630 RESID 14 (F): HA 4.450 4.450 4.422 0.028 RESID 14 (F): H 8.460 8.460 7.841 0.619 RESID 15 (L): HA 4.130 4.130 3.728 0.402 RESID 15 (L): H 8.500 8.500 7.536 0.964 RESID 16 (G): H 8.470 8.470 8.112 0.358 RESID 17 (S): HA 4.290 4.290 4.218 0.072 RESID 17 (S): H 7.990 7.990 7.792 0.198 RESID 18 (N): HA 4.510 4.510 4.554 -0.044 RESID 18 (N): H 7.810 7.810 7.146 0.664 RESID 19 (V): HA 3.730 3.730 3.766 -0.036 RESID 19 (V): H 8.200 8.200 8.409 -0.209 RESID 20 (M): HA 4.220 4.220 4.240 -0.020 RESID 20 (M): H 8.130 8.130 7.653 0.477 RESID 21 (E): HA 4.130 4.130 4.032 0.098 RESID 21 (E): H 8.130 8.130 7.747 0.383 RESID 22 (E): HA 4.060 4.060 4.099 -0.039 RESID 22 (E): H 8.220 8.220 8.230 -0.010 RESID 23 (Q): HA 4.020 4.020 4.207 -0.187 RESID 23 (Q): H 8.280 8.280 7.472 0.808 RESID 24 (D): HA 4.520 4.520 4.629 -0.109 RESID 24 (D): H 8.380 8.380 7.944 0.436 RESID 25 (L): H 8.300 8.300 7.396 0.904 RESID 26 (R): HA 4.100 4.100 4.357 -0.257 RESID 26 (R): H 8.090 8.090 7.733 0.357 RESID 27 (D): HA 4.560 4.560 4.738 -0.178 RESID 27 (D): H 8.280 8.280 7.687 0.593 RESID 28 (I): HA 3.890 3.890 3.743 0.147 RESID 28 (I): H 8.260 8.260 7.452 0.808 RESID 29 (G): H 8.200 8.200 7.951 0.249 RESID 30 (I): HA 4.110 4.110 4.395 -0.285 RESID 30 (I): H 7.960 7.960 7.563 0.397 RESID 31 (S): HA 4.400 4.400 4.542 -0.142 RESID 31 (S): H 7.880 7.880 7.996 -0.116 RESID 32 (D): HA 4.910 4.910 4.644 0.266 RESID 32 (D): H 7.960 7.960 7.602 0.358 RESID 33 (P): HA 4.310 4.310 4.303 0.007 RESID 34 (Q): HA 4.160 4.160 4.012 0.148 RESID 34 (Q): H 8.190 8.190 8.678 -0.488 RESID 35 (H): HA 4.470 4.470 4.254 0.216 RESID 35 (H): H 8.050 8.050 8.175 -0.125 RESID 36 (R): HA 4.070 4.070 4.048 0.022 RESID 36 (R): H 8.230 8.230 8.243 -0.013 RESID 37 (R): HA 4.070 4.070 4.148 -0.078 RESID 37 (R): H 8.210 8.210 7.852 0.358 RESID 38 (K): HA 4.150 4.150 4.260 -0.110 RESID 38 (K): H 7.690 7.690 7.991 -0.301 RESID 39 (L): HA 4.170 4.170 4.301 -0.131 RESID 39 (L): H 7.840 7.840 7.993 -0.153 RESID 40 (L): HA 4.140 4.140 4.035 0.105 RESID 40 (L): H 8.030 8.030 7.897 0.133 RESID 41 (Q): HA 4.080 4.080 4.057 0.023 RESID 41 (Q): H 8.010 8.010 7.797 0.213 RESID 42 (A): HA 4.220 4.220 4.330 -0.110 RESID 42 (A): H 8.030 8.030 7.835 0.195 RESID 43 (A): HA 4.240 4.240 4.224 0.016 RESID 43 (A): H 8.090 8.090 7.749 0.341 N HA C CA CB H RESID 4 (L): ----- 0.208 ----- ----- ----- -0.233 RESID 5 (L): ----- -0.011 ----- ----- ----- -0.405 RESID 6 (L): ----- 0.280 ----- ----- ----- -0.313 RESID 7 (N): ----- 0.075 ----- ----- ----- -0.396 RESID 8 (G): ----- ----- ----- ----- ----- 0.217 RESID 9 (F): ----- 0.046 ----- ----- ----- -0.044 RESID 10 (D): ----- 0.288 ----- ----- ----- 0.811 RESID 11 (D): ----- 0.110 ----- ----- ----- -0.177 RESID 12 (V): ----- 0.071 ----- ----- ----- 0.960 RESID 13 (H): ----- -0.009 ----- ----- ----- -0.630 RESID 14 (F): ----- 0.028 ----- ----- ----- 0.619 RESID 15 (L): ----- 0.402 ----- ----- ----- 0.964 RESID 16 (G): ----- ----- ----- ----- ----- 0.358 RESID 17 (S): ----- 0.072 ----- ----- ----- 0.198 RESID 18 (N): ----- -0.044 ----- ----- ----- 0.664 RESID 19 (V): ----- -0.036 ----- ----- ----- -0.209 RESID 20 (M): ----- -0.020 ----- ----- ----- 0.477 RESID 21 (E): ----- 0.098 ----- ----- ----- 0.383 RESID 22 (E): ----- -0.039 ----- ----- ----- -0.010 RESID 23 (Q): ----- -0.187 ----- ----- ----- 0.808 RESID 24 (D): ----- -0.109 ----- ----- ----- 0.436 RESID 25 (L): ----- ----- ----- ----- ----- 0.904 RESID 26 (R): ----- -0.257 ----- ----- ----- 0.357 RESID 27 (D): ----- -0.178 ----- ----- ----- 0.593 RESID 28 (I): ----- 0.147 ----- ----- ----- 0.808 RESID 29 (G): ----- ----- ----- ----- ----- 0.249 RESID 30 (I): ----- -0.285 ----- ----- ----- 0.397 RESID 31 (S): ----- -0.142 ----- ----- ----- -0.116 RESID 32 (D): ----- 0.266 ----- ----- ----- 0.358 RESID 33 (P): ----- 0.007 ----- ----- ----- ----- RESID 34 (Q): ----- 0.148 ----- ----- ----- -0.488 RESID 35 (H): ----- 0.216 ----- ----- ----- -0.125 RESID 36 (R): ----- 0.022 ----- ----- ----- -0.013 RESID 37 (R): ----- -0.078 ----- ----- ----- 0.358 RESID 38 (K): ----- -0.110 ----- ----- ----- -0.301 RESID 39 (L): ----- -0.131 ----- ----- ----- -0.153 RESID 40 (L): ----- 0.105 ----- ----- ----- 0.133 RESID 41 (Q): ----- 0.023 ----- ----- ----- 0.213 RESID 42 (A): ----- -0.110 ----- ----- ----- 0.195 RESID 43 (A): ----- 0.016 ----- ----- ----- 0.341 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 43 Average Difference: -0.037 +/- 0.160 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: 0.468 ppm Count: 40 Average Difference: -0.201 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.446 -0.306 RESID 3 (K): H 8.310 8.310 8.527 -0.217 RESID 4 (L): HA 4.200 4.200 4.229 -0.029 RESID 4 (L): H 7.650 7.650 7.898 -0.248 RESID 5 (L): HA 4.250 4.250 4.041 0.209 RESID 5 (L): H 7.550 7.550 7.712 -0.162 RESID 6 (L): HA 4.270 4.270 3.875 0.395 RESID 6 (L): H 7.860 7.860 8.228 -0.368 RESID 7 (N): HA 4.610 4.610 4.526 0.084 RESID 7 (N): H 8.030 8.030 8.018 0.012 RESID 8 (G): H 8.170 8.170 7.786 0.384 RESID 9 (F): HA 4.400 4.400 4.707 -0.307 RESID 9 (F): H 8.290 8.290 8.155 0.135 RESID 10 (D): HA 4.570 4.570 4.328 0.242 RESID 10 (D): H 8.630 8.630 8.461 0.169 RESID 11 (D): HA 4.620 4.620 4.555 0.065 RESID 11 (D): H 8.470 8.470 7.973 0.497 RESID 12 (V): HA 3.860 3.860 3.837 0.023 RESID 12 (V): H 8.270 8.270 7.625 0.645 RESID 13 (H): HA 4.360 4.360 4.387 -0.027 RESID 13 (H): H 8.040 8.040 8.786 -0.746 RESID 14 (F): HA 4.450 4.450 4.571 -0.121 RESID 14 (F): H 8.460 8.460 7.897 0.563 RESID 15 (L): HA 4.130 4.130 3.866 0.264 RESID 15 (L): H 8.500 8.500 7.764 0.736 RESID 16 (G): H 8.470 8.470 8.468 0.002 RESID 17 (S): HA 4.290 4.290 4.185 0.105 RESID 17 (S): H 7.990 7.990 7.361 0.629 RESID 18 (N): HA 4.510 4.510 4.411 0.099 RESID 18 (N): H 7.810 7.810 7.921 -0.111 RESID 19 (V): HA 3.730 3.730 3.966 -0.236 RESID 19 (V): H 8.200 8.200 8.309 -0.109 RESID 20 (M): HA 4.220 4.220 4.249 -0.029 RESID 20 (M): H 8.130 8.130 7.470 0.660 RESID 21 (E): HA 4.130 4.130 3.983 0.147 RESID 21 (E): H 8.130 8.130 7.856 0.274 RESID 22 (E): HA 4.060 4.060 4.080 -0.020 RESID 22 (E): H 8.220 8.220 7.986 0.234 RESID 23 (Q): HA 4.020 4.020 4.164 -0.144 RESID 23 (Q): H 8.280 8.280 7.652 0.628 RESID 24 (D): HA 4.520 4.520 4.493 0.027 RESID 24 (D): H 8.380 8.380 8.067 0.313 RESID 25 (L): H 8.300 8.300 7.484 0.816 RESID 26 (R): HA 4.100 4.100 4.175 -0.075 RESID 26 (R): H 8.090 8.090 7.518 0.572 RESID 27 (D): HA 4.560 4.560 4.429 0.131 RESID 27 (D): H 8.280 8.280 7.829 0.451 RESID 28 (I): HA 3.890 3.890 3.773 0.117 RESID 28 (I): H 8.260 8.260 7.449 0.811 RESID 29 (G): H 8.200 8.200 7.473 0.727 RESID 30 (I): HA 4.110 4.110 4.456 -0.346 RESID 30 (I): H 7.960 7.960 7.510 0.450 RESID 31 (S): HA 4.400 4.400 4.599 -0.199 RESID 31 (S): H 7.880 7.880 8.083 -0.203 RESID 32 (D): HA 4.910 4.910 4.628 0.282 RESID 32 (D): H 7.960 7.960 7.471 0.489 RESID 33 (P): HA 4.310 4.310 4.292 0.018 RESID 34 (Q): HA 4.160 4.160 4.013 0.147 RESID 34 (Q): H 8.190 8.190 8.632 -0.442 RESID 35 (H): HA 4.470 4.470 4.233 0.237 RESID 35 (H): H 8.050 8.050 8.155 -0.105 RESID 36 (R): HA 4.070 4.070 4.052 0.018 RESID 36 (R): H 8.230 8.230 8.269 -0.039 RESID 37 (R): HA 4.070 4.070 4.138 -0.068 RESID 37 (R): H 8.210 8.210 7.854 0.356 RESID 38 (K): HA 4.150 4.150 4.237 -0.087 RESID 38 (K): H 7.690 7.690 7.970 -0.280 RESID 39 (L): HA 4.170 4.170 4.243 -0.073 RESID 39 (L): H 7.840 7.840 8.001 -0.161 RESID 40 (L): HA 4.140 4.140 4.008 0.132 RESID 40 (L): H 8.030 8.030 8.013 0.017 RESID 41 (Q): HA 4.080 4.080 4.077 0.003 RESID 41 (Q): H 8.010 8.010 7.792 0.218 RESID 42 (A): HA 4.220 4.220 4.341 -0.121 RESID 42 (A): H 8.030 8.030 7.830 0.200 RESID 43 (A): HA 4.240 4.240 4.239 0.001 RESID 43 (A): H 8.090 8.090 7.720 0.370 N HA C CA CB H RESID 4 (L): ----- -0.029 ----- ----- ----- -0.248 RESID 5 (L): ----- 0.209 ----- ----- ----- -0.162 RESID 6 (L): ----- 0.395 ----- ----- ----- -0.368 RESID 7 (N): ----- 0.084 ----- ----- ----- 0.012 RESID 8 (G): ----- ----- ----- ----- ----- 0.384 RESID 9 (F): ----- -0.307 ----- ----- ----- 0.135 RESID 10 (D): ----- 0.242 ----- ----- ----- 0.169 RESID 11 (D): ----- 0.065 ----- ----- ----- 0.497 RESID 12 (V): ----- 0.023 ----- ----- ----- 0.645 RESID 13 (H): ----- -0.027 ----- ----- ----- -0.746 RESID 14 (F): ----- -0.121 ----- ----- ----- 0.563 RESID 15 (L): ----- 0.264 ----- ----- ----- 0.736 RESID 16 (G): ----- ----- ----- ----- ----- 0.002 RESID 17 (S): ----- 0.105 ----- ----- ----- 0.629 RESID 18 (N): ----- 0.099 ----- ----- ----- -0.111 RESID 19 (V): ----- -0.236 ----- ----- ----- -0.109 RESID 20 (M): ----- -0.029 ----- ----- ----- 0.660 RESID 21 (E): ----- 0.147 ----- ----- ----- 0.274 RESID 22 (E): ----- -0.020 ----- ----- ----- 0.234 RESID 23 (Q): ----- -0.144 ----- ----- ----- 0.628 RESID 24 (D): ----- 0.027 ----- ----- ----- 0.313 RESID 25 (L): ----- ----- ----- ----- ----- 0.816 RESID 26 (R): ----- -0.075 ----- ----- ----- 0.572 RESID 27 (D): ----- 0.131 ----- ----- ----- 0.451 RESID 28 (I): ----- 0.117 ----- ----- ----- 0.811 RESID 29 (G): ----- ----- ----- ----- ----- 0.727 RESID 30 (I): ----- -0.346 ----- ----- ----- 0.450 RESID 31 (S): ----- -0.199 ----- ----- ----- -0.203 RESID 32 (D): ----- 0.282 ----- ----- ----- 0.489 RESID 33 (P): ----- 0.018 ----- ----- ----- ----- RESID 34 (Q): ----- 0.147 ----- ----- ----- -0.442 RESID 35 (H): ----- 0.237 ----- ----- ----- -0.105 RESID 36 (R): ----- 0.018 ----- ----- ----- -0.039 RESID 37 (R): ----- -0.068 ----- ----- ----- 0.356 RESID 38 (K): ----- -0.087 ----- ----- ----- -0.280 RESID 39 (L): ----- -0.073 ----- ----- ----- -0.161 RESID 40 (L): ----- 0.132 ----- ----- ----- 0.017 RESID 41 (Q): ----- 0.003 ----- ----- ----- 0.218 RESID 42 (A): ----- -0.121 ----- ----- ----- 0.200 RESID 43 (A): ----- 0.001 ----- ----- ----- 0.370 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 43 Average Difference: -0.032 +/- 0.168 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: 0.434 ppm Count: 40 Average Difference: -0.204 +/- 0.388 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.219 -0.079 RESID 3 (K): H 8.310 8.310 8.368 -0.058 RESID 4 (L): HA 4.200 4.200 4.382 -0.182 RESID 4 (L): H 7.650 7.650 8.236 -0.586 RESID 5 (L): HA 4.250 4.250 3.976 0.274 RESID 5 (L): H 7.550 7.550 7.893 -0.343 RESID 6 (L): HA 4.270 4.270 4.074 0.196 RESID 6 (L): H 7.860 7.860 8.136 -0.276 RESID 7 (N): HA 4.610 4.610 4.436 0.174 RESID 7 (N): H 8.030 8.030 7.747 0.283 RESID 8 (G): H 8.170 8.170 7.790 0.380 RESID 9 (F): HA 4.400 4.400 4.420 -0.020 RESID 9 (F): H 8.290 8.290 7.985 0.305 RESID 10 (D): HA 4.570 4.570 4.458 0.112 RESID 10 (D): H 8.630 8.630 7.998 0.632 RESID 11 (D): HA 4.620 4.620 4.711 -0.091 RESID 11 (D): H 8.470 8.470 7.559 0.911 RESID 12 (V): HA 3.860 3.860 3.727 0.133 RESID 12 (V): H 8.270 8.270 7.606 0.664 RESID 13 (H): HA 4.360 4.360 4.130 0.230 RESID 13 (H): H 8.040 8.040 7.538 0.502 RESID 14 (F): HA 4.450 4.450 4.392 0.058 RESID 14 (F): H 8.460 8.460 7.387 1.073 RESID 15 (L): HA 4.130 4.130 3.668 0.462 RESID 15 (L): H 8.500 8.500 7.433 1.067 RESID 16 (G): H 8.470 8.470 7.669 0.801 RESID 17 (S): HA 4.290 4.290 3.981 0.309 RESID 17 (S): H 7.990 7.990 7.956 0.034 RESID 18 (N): HA 4.510 4.510 4.355 0.155 RESID 18 (N): H 7.810 7.810 7.312 0.498 RESID 19 (V): HA 3.730 3.730 3.601 0.129 RESID 19 (V): H 8.200 8.200 8.350 -0.150 RESID 20 (M): HA 4.220 4.220 4.150 0.070 RESID 20 (M): H 8.130 8.130 7.676 0.454 RESID 21 (E): HA 4.130 4.130 4.016 0.114 RESID 21 (E): H 8.130 8.130 8.010 0.120 RESID 22 (E): HA 4.060 4.060 4.151 -0.091 RESID 22 (E): H 8.220 8.220 8.074 0.146 RESID 23 (Q): HA 4.020 4.020 4.281 -0.261 RESID 23 (Q): H 8.280 8.280 7.583 0.697 RESID 24 (D): HA 4.520 4.520 4.493 0.027 RESID 24 (D): H 8.380 8.380 8.210 0.171 RESID 25 (L): H 8.300 8.300 7.427 0.873 RESID 26 (R): HA 4.100 4.100 4.300 -0.200 RESID 26 (R): H 8.090 8.090 7.420 0.670 RESID 27 (D): HA 4.560 4.560 4.379 0.181 RESID 27 (D): H 8.280 8.280 8.369 -0.089 RESID 28 (I): HA 3.890 3.890 3.716 0.174 RESID 28 (I): H 8.260 8.260 7.381 0.879 RESID 29 (G): H 8.200 8.200 8.001 0.199 RESID 30 (I): HA 4.110 4.110 4.502 -0.392 RESID 30 (I): H 7.960 7.960 7.666 0.294 RESID 31 (S): HA 4.400 4.400 4.599 -0.199 RESID 31 (S): H 7.880 7.880 7.854 0.026 RESID 32 (D): HA 4.910 4.910 4.589 0.321 RESID 32 (D): H 7.960 7.960 8.153 -0.193 RESID 33 (P): HA 4.310 4.310 4.326 -0.016 RESID 34 (Q): HA 4.160 4.160 4.196 -0.036 RESID 34 (Q): H 8.190 8.190 8.638 -0.448 RESID 35 (H): HA 4.470 4.470 4.327 0.143 RESID 35 (H): H 8.050 8.050 7.719 0.331 RESID 36 (R): HA 4.070 4.070 4.035 0.035 RESID 36 (R): H 8.230 8.230 8.357 -0.127 RESID 37 (R): HA 4.070 4.070 4.261 -0.191 RESID 37 (R): H 8.210 8.210 7.799 0.411 RESID 38 (K): HA 4.150 4.150 4.308 -0.158 RESID 38 (K): H 7.690 7.690 7.491 0.199 RESID 39 (L): HA 4.170 4.170 4.283 -0.113 RESID 39 (L): H 7.840 7.840 8.007 -0.167 RESID 40 (L): HA 4.140 4.140 3.963 0.177 RESID 40 (L): H 8.030 8.030 7.776 0.255 RESID 41 (Q): HA 4.080 4.080 4.062 0.018 RESID 41 (Q): H 8.010 8.010 7.999 0.011 RESID 42 (A): HA 4.220 4.220 4.299 -0.079 RESID 42 (A): H 8.030 8.030 7.862 0.168 RESID 43 (A): HA 4.240 4.240 4.266 -0.026 RESID 43 (A): H 8.090 8.090 7.722 0.368 N HA C CA CB H RESID 4 (L): ----- -0.182 ----- ----- ----- -0.586 RESID 5 (L): ----- 0.274 ----- ----- ----- -0.343 RESID 6 (L): ----- 0.196 ----- ----- ----- -0.276 RESID 7 (N): ----- 0.174 ----- ----- ----- 0.283 RESID 8 (G): ----- ----- ----- ----- ----- 0.380 RESID 9 (F): ----- -0.020 ----- ----- ----- 0.305 RESID 10 (D): ----- 0.112 ----- ----- ----- 0.632 RESID 11 (D): ----- -0.091 ----- ----- ----- 0.911 RESID 12 (V): ----- 0.133 ----- ----- ----- 0.664 RESID 13 (H): ----- 0.230 ----- ----- ----- 0.502 RESID 14 (F): ----- 0.058 ----- ----- ----- 1.073 RESID 15 (L): ----- 0.462 ----- ----- ----- 1.067 RESID 16 (G): ----- ----- ----- ----- ----- 0.801 RESID 17 (S): ----- 0.309 ----- ----- ----- 0.034 RESID 18 (N): ----- 0.155 ----- ----- ----- 0.498 RESID 19 (V): ----- 0.129 ----- ----- ----- -0.150 RESID 20 (M): ----- 0.070 ----- ----- ----- 0.454 RESID 21 (E): ----- 0.114 ----- ----- ----- 0.120 RESID 22 (E): ----- -0.091 ----- ----- ----- 0.146 RESID 23 (Q): ----- -0.261 ----- ----- ----- 0.697 RESID 24 (D): ----- 0.027 ----- ----- ----- 0.171 RESID 25 (L): ----- ----- ----- ----- ----- 0.873 RESID 26 (R): ----- -0.200 ----- ----- ----- 0.670 RESID 27 (D): ----- 0.181 ----- ----- ----- -0.089 RESID 28 (I): ----- 0.174 ----- ----- ----- 0.879 RESID 29 (G): ----- ----- ----- ----- ----- 0.199 RESID 30 (I): ----- -0.392 ----- ----- ----- 0.294 RESID 31 (S): ----- -0.199 ----- ----- ----- 0.026 RESID 32 (D): ----- 0.321 ----- ----- ----- -0.193 RESID 33 (P): ----- -0.016 ----- ----- ----- ----- RESID 34 (Q): ----- -0.036 ----- ----- ----- -0.448 RESID 35 (H): ----- 0.143 ----- ----- ----- 0.331 RESID 36 (R): ----- 0.035 ----- ----- ----- -0.127 RESID 37 (R): ----- -0.191 ----- ----- ----- 0.411 RESID 38 (K): ----- -0.158 ----- ----- ----- 0.199 RESID 39 (L): ----- -0.113 ----- ----- ----- -0.167 RESID 40 (L): ----- 0.177 ----- ----- ----- 0.255 RESID 41 (Q): ----- 0.018 ----- ----- ----- 0.011 RESID 42 (A): ----- -0.079 ----- ----- ----- 0.168 RESID 43 (A): ----- -0.026 ----- ----- ----- 0.368 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 43 Average Difference: -0.050 +/- 0.199 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: 0.492 ppm Count: 40 Average Difference: -0.275 +/- 0.414 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.461 -0.321 RESID 3 (K): H 8.310 8.310 8.389 -0.079 RESID 4 (L): HA 4.200 4.200 4.642 -0.442 RESID 4 (L): H 7.650 7.650 7.831 -0.181 RESID 5 (L): HA 4.250 4.250 4.232 0.018 RESID 5 (L): H 7.550 7.550 7.790 -0.240 RESID 6 (L): HA 4.270 4.270 3.959 0.311 RESID 6 (L): H 7.860 7.860 8.179 -0.319 RESID 7 (N): HA 4.610 4.610 4.453 0.157 RESID 7 (N): H 8.030 8.030 8.686 -0.656 RESID 8 (G): H 8.170 8.170 7.918 0.252 RESID 9 (F): HA 4.400 4.400 4.593 -0.193 RESID 9 (F): H 8.290 8.290 8.040 0.250 RESID 10 (D): HA 4.570 4.570 4.380 0.190 RESID 10 (D): H 8.630 8.630 7.807 0.823 RESID 11 (D): HA 4.620 4.620 4.628 -0.008 RESID 11 (D): H 8.470 8.470 7.815 0.655 RESID 12 (V): HA 3.860 3.860 3.773 0.087 RESID 12 (V): H 8.270 8.270 7.519 0.751 RESID 13 (H): HA 4.360 4.360 4.147 0.213 RESID 13 (H): H 8.040 8.040 7.561 0.479 RESID 14 (F): HA 4.450 4.450 4.420 0.030 RESID 14 (F): H 8.460 8.460 7.368 1.092 RESID 15 (L): HA 4.130 4.130 3.918 0.212 RESID 15 (L): H 8.500 8.500 7.780 0.720 RESID 16 (G): H 8.470 8.470 7.918 0.552 RESID 17 (S): HA 4.290 4.290 4.257 0.033 RESID 17 (S): H 7.990 7.990 7.430 0.560 RESID 18 (N): HA 4.510 4.510 4.552 -0.042 RESID 18 (N): H 7.810 7.810 7.680 0.130 RESID 19 (V): HA 3.730 3.730 4.013 -0.283 RESID 19 (V): H 8.200 8.200 8.153 0.047 RESID 20 (M): HA 4.220 4.220 4.245 -0.025 RESID 20 (M): H 8.130 8.130 7.361 0.769 RESID 21 (E): HA 4.130 4.130 3.995 0.135 RESID 21 (E): H 8.130 8.130 7.794 0.336 RESID 22 (E): HA 4.060 4.060 4.003 0.057 RESID 22 (E): H 8.220 8.220 7.943 0.277 RESID 23 (Q): HA 4.020 4.020 4.122 -0.102 RESID 23 (Q): H 8.280 8.280 7.570 0.710 RESID 24 (D): HA 4.520 4.520 4.494 0.026 RESID 24 (D): H 8.380 8.380 8.042 0.338 RESID 25 (L): H 8.300 8.300 7.480 0.820 RESID 26 (R): HA 4.100 4.100 4.249 -0.149 RESID 26 (R): H 8.090 8.090 7.381 0.709 RESID 27 (D): HA 4.560 4.560 4.447 0.113 RESID 27 (D): H 8.280 8.280 7.888 0.392 RESID 28 (I): HA 3.890 3.890 3.731 0.159 RESID 28 (I): H 8.260 8.260 7.449 0.811 RESID 29 (G): H 8.200 8.200 7.469 0.731 RESID 30 (I): HA 4.110 4.110 4.351 -0.241 RESID 30 (I): H 7.960 7.960 7.510 0.450 RESID 31 (S): HA 4.400 4.400 4.557 -0.157 RESID 31 (S): H 7.880 7.880 8.130 -0.250 RESID 32 (D): HA 4.910 4.910 4.619 0.291 RESID 32 (D): H 7.960 7.960 8.070 -0.110 RESID 33 (P): HA 4.310 4.310 4.300 0.010 RESID 34 (Q): HA 4.160 4.160 3.982 0.178 RESID 34 (Q): H 8.190 8.190 8.750 -0.560 RESID 35 (H): HA 4.470 4.470 4.178 0.292 RESID 35 (H): H 8.050 8.050 7.784 0.266 RESID 36 (R): HA 4.070 4.070 4.044 0.026 RESID 36 (R): H 8.230 8.230 8.312 -0.082 RESID 37 (R): HA 4.070 4.070 4.191 -0.121 RESID 37 (R): H 8.210 8.210 8.112 0.098 RESID 38 (K): HA 4.150 4.150 4.225 -0.075 RESID 38 (K): H 7.690 7.690 7.745 -0.055 RESID 39 (L): HA 4.170 4.170 4.274 -0.104 RESID 39 (L): H 7.840 7.840 8.162 -0.322 RESID 40 (L): HA 4.140 4.140 3.900 0.240 RESID 40 (L): H 8.030 8.030 7.642 0.388 RESID 41 (Q): HA 4.080 4.080 4.042 0.038 RESID 41 (Q): H 8.010 8.010 7.785 0.225 RESID 42 (A): HA 4.220 4.220 4.311 -0.091 RESID 42 (A): H 8.030 8.030 7.798 0.232 RESID 43 (A): HA 4.240 4.240 4.217 0.023 RESID 43 (A): H 8.090 8.090 7.971 0.119 N HA C CA CB H RESID 4 (L): ----- -0.442 ----- ----- ----- -0.181 RESID 5 (L): ----- 0.018 ----- ----- ----- -0.240 RESID 6 (L): ----- 0.311 ----- ----- ----- -0.319 RESID 7 (N): ----- 0.157 ----- ----- ----- -0.656 RESID 8 (G): ----- ----- ----- ----- ----- 0.252 RESID 9 (F): ----- -0.193 ----- ----- ----- 0.250 RESID 10 (D): ----- 0.190 ----- ----- ----- 0.823 RESID 11 (D): ----- -0.008 ----- ----- ----- 0.655 RESID 12 (V): ----- 0.087 ----- ----- ----- 0.751 RESID 13 (H): ----- 0.213 ----- ----- ----- 0.479 RESID 14 (F): ----- 0.030 ----- ----- ----- 1.092 RESID 15 (L): ----- 0.212 ----- ----- ----- 0.720 RESID 16 (G): ----- ----- ----- ----- ----- 0.552 RESID 17 (S): ----- 0.033 ----- ----- ----- 0.560 RESID 18 (N): ----- -0.042 ----- ----- ----- 0.130 RESID 19 (V): ----- -0.283 ----- ----- ----- 0.047 RESID 20 (M): ----- -0.025 ----- ----- ----- 0.769 RESID 21 (E): ----- 0.135 ----- ----- ----- 0.336 RESID 22 (E): ----- 0.057 ----- ----- ----- 0.277 RESID 23 (Q): ----- -0.102 ----- ----- ----- 0.710 RESID 24 (D): ----- 0.026 ----- ----- ----- 0.338 RESID 25 (L): ----- ----- ----- ----- ----- 0.820 RESID 26 (R): ----- -0.149 ----- ----- ----- 0.709 RESID 27 (D): ----- 0.113 ----- ----- ----- 0.392 RESID 28 (I): ----- 0.159 ----- ----- ----- 0.811 RESID 29 (G): ----- ----- ----- ----- ----- 0.731 RESID 30 (I): ----- -0.241 ----- ----- ----- 0.450 RESID 31 (S): ----- -0.157 ----- ----- ----- -0.250 RESID 32 (D): ----- 0.291 ----- ----- ----- -0.110 RESID 33 (P): ----- 0.010 ----- ----- ----- ----- RESID 34 (Q): ----- 0.178 ----- ----- ----- -0.560 RESID 35 (H): ----- 0.292 ----- ----- ----- 0.266 RESID 36 (R): ----- 0.026 ----- ----- ----- -0.082 RESID 37 (R): ----- -0.121 ----- ----- ----- 0.098 RESID 38 (K): ----- -0.075 ----- ----- ----- -0.055 RESID 39 (L): ----- -0.104 ----- ----- ----- -0.322 RESID 40 (L): ----- 0.240 ----- ----- ----- 0.388 RESID 41 (Q): ----- 0.038 ----- ----- ----- 0.225 RESID 42 (A): ----- -0.091 ----- ----- ----- 0.232 RESID 43 (A): ----- 0.023 ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 43 Average Difference: -0.026 +/- 0.175 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: 0.499 ppm Count: 40 Average Difference: -0.278 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.088 0.052 RESID 3 (K): H 8.310 8.310 8.728 -0.418 RESID 4 (L): HA 4.200 4.200 4.219 -0.019 RESID 4 (L): H 7.650 7.650 7.814 -0.164 RESID 5 (L): HA 4.250 4.250 4.107 0.143 RESID 5 (L): H 7.550 7.550 7.467 0.083 RESID 6 (L): HA 4.270 4.270 3.977 0.293 RESID 6 (L): H 7.860 7.860 7.708 0.152 RESID 7 (N): HA 4.610 4.610 4.610 0.000 RESID 7 (N): H 8.030 8.030 7.697 0.333 RESID 8 (G): H 8.170 8.170 7.438 0.732 RESID 9 (F): HA 4.400 4.400 4.415 -0.015 RESID 9 (F): H 8.290 8.290 8.526 -0.236 RESID 10 (D): HA 4.570 4.570 4.356 0.214 RESID 10 (D): H 8.630 8.630 7.961 0.669 RESID 11 (D): HA 4.620 4.620 4.850 -0.230 RESID 11 (D): H 8.470 8.470 7.856 0.614 RESID 12 (V): HA 3.860 3.860 4.014 -0.154 RESID 12 (V): H 8.270 8.270 7.703 0.567 RESID 13 (H): HA 4.360 4.360 4.351 0.009 RESID 13 (H): H 8.040 8.040 8.538 -0.498 RESID 14 (F): HA 4.450 4.450 4.496 -0.046 RESID 14 (F): H 8.460 8.460 7.669 0.791 RESID 15 (L): HA 4.130 4.130 3.541 0.589 RESID 15 (L): H 8.500 8.500 7.077 1.423 RESID 16 (G): H 8.470 8.470 7.745 0.725 RESID 17 (S): HA 4.290 4.290 4.140 0.150 RESID 17 (S): H 7.990 7.990 7.766 0.224 RESID 18 (N): HA 4.510 4.510 4.513 -0.003 RESID 18 (N): H 7.810 7.810 7.240 0.570 RESID 19 (V): HA 3.730 3.730 3.588 0.142 RESID 19 (V): H 8.200 8.200 8.388 -0.188 RESID 20 (M): HA 4.220 4.220 4.069 0.151 RESID 20 (M): H 8.130 8.130 7.473 0.657 RESID 21 (E): HA 4.130 4.130 3.991 0.139 RESID 21 (E): H 8.130 8.130 7.815 0.315 RESID 22 (E): HA 4.060 4.060 4.102 -0.042 RESID 22 (E): H 8.220 8.220 8.089 0.131 RESID 23 (Q): HA 4.020 4.020 4.145 -0.125 RESID 23 (Q): H 8.280 8.280 7.730 0.550 RESID 24 (D): HA 4.520 4.520 4.519 0.001 RESID 24 (D): H 8.380 8.380 8.243 0.137 RESID 25 (L): H 8.300 8.300 7.692 0.608 RESID 26 (R): HA 4.100 4.100 4.272 -0.172 RESID 26 (R): H 8.090 8.090 7.392 0.698 RESID 27 (D): HA 4.560 4.560 4.381 0.179 RESID 27 (D): H 8.280 8.280 8.088 0.192 RESID 28 (I): HA 3.890 3.890 3.775 0.115 RESID 28 (I): H 8.260 8.260 7.491 0.769 RESID 29 (G): H 8.200 8.200 7.688 0.512 RESID 30 (I): HA 4.110 4.110 4.396 -0.286 RESID 30 (I): H 7.960 7.960 7.548 0.412 RESID 31 (S): HA 4.400 4.400 4.562 -0.162 RESID 31 (S): H 7.880 7.880 8.079 -0.199 RESID 32 (D): HA 4.910 4.910 4.669 0.241 RESID 32 (D): H 7.960 7.960 7.494 0.466 RESID 33 (P): HA 4.310 4.310 4.307 0.003 RESID 34 (Q): HA 4.160 4.160 4.005 0.155 RESID 34 (Q): H 8.190 8.190 8.617 -0.427 RESID 35 (H): HA 4.470 4.470 4.229 0.241 RESID 35 (H): H 8.050 8.050 8.127 -0.077 RESID 36 (R): HA 4.070 4.070 4.086 -0.016 RESID 36 (R): H 8.230 8.230 8.065 0.165 RESID 37 (R): HA 4.070 4.070 4.168 -0.098 RESID 37 (R): H 8.210 8.210 7.629 0.581 RESID 38 (K): HA 4.150 4.150 4.235 -0.085 RESID 38 (K): H 7.690 7.690 8.092 -0.402 RESID 39 (L): HA 4.170 4.170 4.280 -0.110 RESID 39 (L): H 7.840 7.840 8.057 -0.217 RESID 40 (L): HA 4.140 4.140 4.047 0.093 RESID 40 (L): H 8.030 8.030 7.788 0.242 RESID 41 (Q): HA 4.080 4.080 4.095 -0.015 RESID 41 (Q): H 8.010 8.010 7.794 0.216 RESID 42 (A): HA 4.220 4.220 4.296 -0.076 RESID 42 (A): H 8.030 8.030 7.839 0.191 RESID 43 (A): HA 4.240 4.240 4.230 0.010 RESID 43 (A): H 8.090 8.090 7.703 0.387 N HA C CA CB H RESID 4 (L): ----- -0.019 ----- ----- ----- -0.164 RESID 5 (L): ----- 0.143 ----- ----- ----- 0.083 RESID 6 (L): ----- 0.293 ----- ----- ----- 0.152 RESID 7 (N): ----- 0.000 ----- ----- ----- 0.333 RESID 8 (G): ----- ----- ----- ----- ----- 0.732 RESID 9 (F): ----- -0.015 ----- ----- ----- -0.236 RESID 10 (D): ----- 0.214 ----- ----- ----- 0.669 RESID 11 (D): ----- -0.230 ----- ----- ----- 0.614 RESID 12 (V): ----- -0.154 ----- ----- ----- 0.567 RESID 13 (H): ----- 0.009 ----- ----- ----- -0.498 RESID 14 (F): ----- -0.046 ----- ----- ----- 0.791 RESID 15 (L): ----- 0.589 ----- ----- ----- 1.423 RESID 16 (G): ----- ----- ----- ----- ----- 0.725 RESID 17 (S): ----- 0.150 ----- ----- ----- 0.224 RESID 18 (N): ----- -0.003 ----- ----- ----- 0.570 RESID 19 (V): ----- 0.142 ----- ----- ----- -0.188 RESID 20 (M): ----- 0.151 ----- ----- ----- 0.657 RESID 21 (E): ----- 0.139 ----- ----- ----- 0.315 RESID 22 (E): ----- -0.042 ----- ----- ----- 0.131 RESID 23 (Q): ----- -0.125 ----- ----- ----- 0.550 RESID 24 (D): ----- 0.001 ----- ----- ----- 0.137 RESID 25 (L): ----- ----- ----- ----- ----- 0.608 RESID 26 (R): ----- -0.172 ----- ----- ----- 0.698 RESID 27 (D): ----- 0.179 ----- ----- ----- 0.192 RESID 28 (I): ----- 0.115 ----- ----- ----- 0.769 RESID 29 (G): ----- ----- ----- ----- ----- 0.512 RESID 30 (I): ----- -0.286 ----- ----- ----- 0.412 RESID 31 (S): ----- -0.162 ----- ----- ----- -0.199 RESID 32 (D): ----- 0.241 ----- ----- ----- 0.466 RESID 33 (P): ----- 0.003 ----- ----- ----- ----- RESID 34 (Q): ----- 0.155 ----- ----- ----- -0.427 RESID 35 (H): ----- 0.241 ----- ----- ----- -0.077 RESID 36 (R): ----- -0.016 ----- ----- ----- 0.165 RESID 37 (R): ----- -0.098 ----- ----- ----- 0.581 RESID 38 (K): ----- -0.085 ----- ----- ----- -0.402 RESID 39 (L): ----- -0.110 ----- ----- ----- -0.217 RESID 40 (L): ----- 0.093 ----- ----- ----- 0.242 RESID 41 (Q): ----- -0.015 ----- ----- ----- 0.216 RESID 42 (A): ----- -0.076 ----- ----- ----- 0.191 RESID 43 (A): ----- 0.010 ----- ----- ----- 0.387 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 43 Average Difference: -0.045 +/- 0.183 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: 0.500 ppm Count: 40 Average Difference: -0.282 +/- 0.418 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.520 -0.380 RESID 3 (K): H 8.310 8.310 8.373 -0.063 RESID 4 (L): HA 4.200 4.200 4.526 -0.326 RESID 4 (L): H 7.650 7.650 7.914 -0.264 RESID 5 (L): HA 4.250 4.250 4.039 0.211 RESID 5 (L): H 7.550 7.550 8.164 -0.614 RESID 6 (L): HA 4.270 4.270 4.023 0.247 RESID 6 (L): H 7.860 7.860 7.997 -0.137 RESID 7 (N): HA 4.610 4.610 4.669 -0.059 RESID 7 (N): H 8.030 8.030 8.088 -0.058 RESID 8 (G): H 8.170 8.170 7.492 0.678 RESID 9 (F): HA 4.400 4.400 4.466 -0.066 RESID 9 (F): H 8.290 8.290 8.746 -0.456 RESID 10 (D): HA 4.570 4.570 4.239 0.331 RESID 10 (D): H 8.630 8.630 7.842 0.788 RESID 11 (D): HA 4.620 4.620 4.500 0.120 RESID 11 (D): H 8.470 8.470 8.595 -0.125 RESID 12 (V): HA 3.860 3.860 3.664 0.196 RESID 12 (V): H 8.270 8.270 7.420 0.850 RESID 13 (H): HA 4.360 4.360 4.068 0.292 RESID 13 (H): H 8.040 8.040 8.291 -0.251 RESID 14 (F): HA 4.450 4.450 4.410 0.040 RESID 14 (F): H 8.460 8.460 7.652 0.808 RESID 15 (L): HA 4.130 4.130 3.707 0.423 RESID 15 (L): H 8.500 8.500 7.519 0.981 RESID 16 (G): H 8.470 8.470 7.861 0.609 RESID 17 (S): HA 4.290 4.290 4.020 0.270 RESID 17 (S): H 7.990 7.990 7.991 -0.001 RESID 18 (N): HA 4.510 4.510 4.287 0.223 RESID 18 (N): H 7.810 7.810 7.385 0.425 RESID 19 (V): HA 3.730 3.730 3.560 0.170 RESID 19 (V): H 8.200 8.200 8.445 -0.245 RESID 20 (M): HA 4.220 4.220 4.089 0.131 RESID 20 (M): H 8.130 8.130 7.575 0.555 RESID 21 (E): HA 4.130 4.130 4.043 0.087 RESID 21 (E): H 8.130 8.130 7.846 0.284 RESID 22 (E): HA 4.060 4.060 4.148 -0.088 RESID 22 (E): H 8.220 8.220 8.160 0.060 RESID 23 (Q): HA 4.020 4.020 4.203 -0.183 RESID 23 (Q): H 8.280 8.280 7.758 0.522 RESID 24 (D): HA 4.520 4.520 4.489 0.031 RESID 24 (D): H 8.380 8.380 8.188 0.192 RESID 25 (L): H 8.300 8.300 7.456 0.844 RESID 26 (R): HA 4.100 4.100 4.302 -0.202 RESID 26 (R): H 8.090 8.090 7.338 0.752 RESID 27 (D): HA 4.560 4.560 4.410 0.150 RESID 27 (D): H 8.280 8.280 8.300 -0.020 RESID 28 (I): HA 3.890 3.890 3.828 0.062 RESID 28 (I): H 8.260 8.260 7.441 0.819 RESID 29 (G): H 8.200 8.200 7.935 0.265 RESID 30 (I): HA 4.110 4.110 4.453 -0.343 RESID 30 (I): H 7.960 7.960 7.561 0.399 RESID 31 (S): HA 4.400 4.400 4.565 -0.165 RESID 31 (S): H 7.880 7.880 7.854 0.026 RESID 32 (D): HA 4.910 4.910 4.633 0.277 RESID 32 (D): H 7.960 7.960 8.107 -0.147 RESID 33 (P): HA 4.310 4.310 4.321 -0.011 RESID 34 (Q): HA 4.160 4.160 4.041 0.119 RESID 34 (Q): H 8.190 8.190 8.862 -0.672 RESID 35 (H): HA 4.470 4.470 4.241 0.229 RESID 35 (H): H 8.050 8.050 7.757 0.293 RESID 36 (R): HA 4.070 4.070 4.119 -0.049 RESID 36 (R): H 8.230 8.230 8.376 -0.146 RESID 37 (R): HA 4.070 4.070 4.163 -0.093 RESID 37 (R): H 8.210 8.210 7.989 0.221 RESID 38 (K): HA 4.150 4.150 4.254 -0.104 RESID 38 (K): H 7.690 7.690 7.787 -0.097 RESID 39 (L): HA 4.170 4.170 4.225 -0.055 RESID 39 (L): H 7.840 7.840 7.738 0.102 RESID 40 (L): HA 4.140 4.140 3.959 0.181 RESID 40 (L): H 8.030 8.030 7.680 0.350 RESID 41 (Q): HA 4.080 4.080 4.032 0.049 RESID 41 (Q): H 8.010 8.010 7.891 0.119 RESID 42 (A): HA 4.220 4.220 4.326 -0.106 RESID 42 (A): H 8.030 8.030 7.800 0.230 RESID 43 (A): HA 4.240 4.240 4.226 0.014 RESID 43 (A): H 8.090 8.090 7.806 0.284 N HA C CA CB H RESID 4 (L): ----- -0.326 ----- ----- ----- -0.264 RESID 5 (L): ----- 0.211 ----- ----- ----- -0.614 RESID 6 (L): ----- 0.247 ----- ----- ----- -0.137 RESID 7 (N): ----- -0.059 ----- ----- ----- -0.058 RESID 8 (G): ----- ----- ----- ----- ----- 0.678 RESID 9 (F): ----- -0.066 ----- ----- ----- -0.456 RESID 10 (D): ----- 0.331 ----- ----- ----- 0.788 RESID 11 (D): ----- 0.120 ----- ----- ----- -0.125 RESID 12 (V): ----- 0.196 ----- ----- ----- 0.850 RESID 13 (H): ----- 0.292 ----- ----- ----- -0.251 RESID 14 (F): ----- 0.040 ----- ----- ----- 0.808 RESID 15 (L): ----- 0.423 ----- ----- ----- 0.981 RESID 16 (G): ----- ----- ----- ----- ----- 0.609 RESID 17 (S): ----- 0.270 ----- ----- ----- -0.001 RESID 18 (N): ----- 0.223 ----- ----- ----- 0.425 RESID 19 (V): ----- 0.170 ----- ----- ----- -0.245 RESID 20 (M): ----- 0.131 ----- ----- ----- 0.555 RESID 21 (E): ----- 0.087 ----- ----- ----- 0.284 RESID 22 (E): ----- -0.088 ----- ----- ----- 0.060 RESID 23 (Q): ----- -0.183 ----- ----- ----- 0.522 RESID 24 (D): ----- 0.031 ----- ----- ----- 0.192 RESID 25 (L): ----- ----- ----- ----- ----- 0.844 RESID 26 (R): ----- -0.202 ----- ----- ----- 0.752 RESID 27 (D): ----- 0.150 ----- ----- ----- -0.020 RESID 28 (I): ----- 0.062 ----- ----- ----- 0.819 RESID 29 (G): ----- ----- ----- ----- ----- 0.265 RESID 30 (I): ----- -0.343 ----- ----- ----- 0.399 RESID 31 (S): ----- -0.165 ----- ----- ----- 0.026 RESID 32 (D): ----- 0.277 ----- ----- ----- -0.147 RESID 33 (P): ----- -0.011 ----- ----- ----- ----- RESID 34 (Q): ----- 0.119 ----- ----- ----- -0.672 RESID 35 (H): ----- 0.229 ----- ----- ----- 0.293 RESID 36 (R): ----- -0.049 ----- ----- ----- -0.146 RESID 37 (R): ----- -0.093 ----- ----- ----- 0.221 RESID 38 (K): ----- -0.104 ----- ----- ----- -0.097 RESID 39 (L): ----- -0.055 ----- ----- ----- 0.102 RESID 40 (L): ----- 0.181 ----- ----- ----- 0.350 RESID 41 (Q): ----- 0.049 ----- ----- ----- 0.119 RESID 42 (A): ----- -0.106 ----- ----- ----- 0.230 RESID 43 (A): ----- 0.014 ----- ----- ----- 0.284 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 43 Average Difference: -0.053 +/- 0.207 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: 0.463 ppm Count: 40 Average Difference: -0.204 +/- 0.421 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.130 0.010 RESID 3 (K): H 8.310 8.310 8.454 -0.144 RESID 4 (L): HA 4.200 4.200 4.030 0.170 RESID 4 (L): H 7.650 7.650 8.195 -0.545 RESID 5 (L): HA 4.250 4.250 4.332 -0.082 RESID 5 (L): H 7.550 7.550 7.870 -0.320 RESID 6 (L): HA 4.270 4.270 4.087 0.183 RESID 6 (L): H 7.860 7.860 8.363 -0.503 RESID 7 (N): HA 4.610 4.610 4.553 0.057 RESID 7 (N): H 8.030 8.030 8.633 -0.603 RESID 8 (G): H 8.170 8.170 7.383 0.787 RESID 9 (F): HA 4.400 4.400 4.504 -0.104 RESID 9 (F): H 8.290 8.290 8.549 -0.259 RESID 10 (D): HA 4.570 4.570 4.516 0.054 RESID 10 (D): H 8.630 8.630 7.914 0.716 RESID 11 (D): HA 4.620 4.620 4.682 -0.062 RESID 11 (D): H 8.470 8.470 7.522 0.948 RESID 12 (V): HA 3.860 3.860 3.735 0.125 RESID 12 (V): H 8.270 8.270 7.535 0.735 RESID 13 (H): HA 4.360 4.360 4.139 0.221 RESID 13 (H): H 8.040 8.040 7.497 0.543 RESID 14 (F): HA 4.450 4.450 4.462 -0.012 RESID 14 (F): H 8.460 8.460 7.330 1.130 RESID 15 (L): HA 4.130 4.130 3.698 0.432 RESID 15 (L): H 8.500 8.500 7.607 0.893 RESID 16 (G): H 8.470 8.470 7.772 0.698 RESID 17 (S): HA 4.290 4.290 3.915 0.375 RESID 17 (S): H 7.990 7.990 7.829 0.161 RESID 18 (N): HA 4.510 4.510 4.339 0.171 RESID 18 (N): H 7.810 7.810 7.366 0.444 RESID 19 (V): HA 3.730 3.730 3.869 -0.139 RESID 19 (V): H 8.200 8.200 8.459 -0.259 RESID 20 (M): HA 4.220 4.220 4.204 0.016 RESID 20 (M): H 8.130 8.130 7.731 0.399 RESID 21 (E): HA 4.130 4.130 4.005 0.125 RESID 21 (E): H 8.130 8.130 8.035 0.095 RESID 22 (E): HA 4.060 4.060 4.103 -0.043 RESID 22 (E): H 8.220 8.220 8.333 -0.113 RESID 23 (Q): HA 4.020 4.020 4.191 -0.171 RESID 23 (Q): H 8.280 8.280 7.471 0.809 RESID 24 (D): HA 4.520 4.520 4.490 0.030 RESID 24 (D): H 8.380 8.380 8.193 0.187 RESID 25 (L): H 8.300 8.300 7.441 0.859 RESID 26 (R): HA 4.100 4.100 4.300 -0.200 RESID 26 (R): H 8.090 8.090 7.467 0.623 RESID 27 (D): HA 4.560 4.560 4.434 0.126 RESID 27 (D): H 8.280 8.280 8.078 0.202 RESID 28 (I): HA 3.890 3.890 3.694 0.196 RESID 28 (I): H 8.260 8.260 7.413 0.847 RESID 29 (G): H 8.200 8.200 7.613 0.587 RESID 30 (I): HA 4.110 4.110 4.392 -0.282 RESID 30 (I): H 7.960 7.960 7.510 0.450 RESID 31 (S): HA 4.400 4.400 4.599 -0.199 RESID 31 (S): H 7.880 7.880 7.947 -0.067 RESID 32 (D): HA 4.910 4.910 4.601 0.309 RESID 32 (D): H 7.960 7.960 8.046 -0.086 RESID 33 (P): HA 4.310 4.310 4.286 0.024 RESID 34 (Q): HA 4.160 4.160 4.037 0.123 RESID 34 (Q): H 8.190 8.190 8.906 -0.716 RESID 35 (H): HA 4.470 4.470 4.252 0.218 RESID 35 (H): H 8.050 8.050 7.392 0.658 RESID 36 (R): HA 4.070 4.070 4.047 0.023 RESID 36 (R): H 8.230 8.230 8.024 0.206 RESID 37 (R): HA 4.070 4.070 4.235 -0.165 RESID 37 (R): H 8.210 8.210 7.713 0.497 RESID 38 (K): HA 4.150 4.150 4.250 -0.100 RESID 38 (K): H 7.690 7.690 7.904 -0.214 RESID 39 (L): HA 4.170 4.170 4.331 -0.161 RESID 39 (L): H 7.840 7.840 8.310 -0.470 RESID 40 (L): HA 4.140 4.140 4.050 0.090 RESID 40 (L): H 8.030 8.030 7.537 0.493 RESID 41 (Q): HA 4.080 4.080 4.094 -0.014 RESID 41 (Q): H 8.010 8.010 7.856 0.154 RESID 42 (A): HA 4.220 4.220 4.335 -0.115 RESID 42 (A): H 8.030 8.030 7.897 0.133 RESID 43 (A): HA 4.240 4.240 4.218 0.022 RESID 43 (A): H 8.090 8.090 7.753 0.337 N HA C CA CB H RESID 4 (L): ----- 0.170 ----- ----- ----- -0.545 RESID 5 (L): ----- -0.082 ----- ----- ----- -0.320 RESID 6 (L): ----- 0.183 ----- ----- ----- -0.503 RESID 7 (N): ----- 0.057 ----- ----- ----- -0.603 RESID 8 (G): ----- ----- ----- ----- ----- 0.787 RESID 9 (F): ----- -0.104 ----- ----- ----- -0.259 RESID 10 (D): ----- 0.054 ----- ----- ----- 0.716 RESID 11 (D): ----- -0.062 ----- ----- ----- 0.948 RESID 12 (V): ----- 0.125 ----- ----- ----- 0.735 RESID 13 (H): ----- 0.221 ----- ----- ----- 0.543 RESID 14 (F): ----- -0.012 ----- ----- ----- 1.130 RESID 15 (L): ----- 0.432 ----- ----- ----- 0.893 RESID 16 (G): ----- ----- ----- ----- ----- 0.698 RESID 17 (S): ----- 0.375 ----- ----- ----- 0.161 RESID 18 (N): ----- 0.171 ----- ----- ----- 0.444 RESID 19 (V): ----- -0.139 ----- ----- ----- -0.259 RESID 20 (M): ----- 0.016 ----- ----- ----- 0.399 RESID 21 (E): ----- 0.125 ----- ----- ----- 0.095 RESID 22 (E): ----- -0.043 ----- ----- ----- -0.113 RESID 23 (Q): ----- -0.171 ----- ----- ----- 0.809 RESID 24 (D): ----- 0.030 ----- ----- ----- 0.187 RESID 25 (L): ----- ----- ----- ----- ----- 0.859 RESID 26 (R): ----- -0.200 ----- ----- ----- 0.623 RESID 27 (D): ----- 0.126 ----- ----- ----- 0.202 RESID 28 (I): ----- 0.196 ----- ----- ----- 0.847 RESID 29 (G): ----- ----- ----- ----- ----- 0.587 RESID 30 (I): ----- -0.282 ----- ----- ----- 0.450 RESID 31 (S): ----- -0.199 ----- ----- ----- -0.067 RESID 32 (D): ----- 0.309 ----- ----- ----- -0.086 RESID 33 (P): ----- 0.024 ----- ----- ----- ----- RESID 34 (Q): ----- 0.123 ----- ----- ----- -0.716 RESID 35 (H): ----- 0.218 ----- ----- ----- 0.658 RESID 36 (R): ----- 0.023 ----- ----- ----- 0.206 RESID 37 (R): ----- -0.165 ----- ----- ----- 0.497 RESID 38 (K): ----- -0.100 ----- ----- ----- -0.214 RESID 39 (L): ----- -0.161 ----- ----- ----- -0.470 RESID 40 (L): ----- 0.090 ----- ----- ----- 0.493 RESID 41 (Q): ----- -0.014 ----- ----- ----- 0.154 RESID 42 (A): ----- -0.115 ----- ----- ----- 0.133 RESID 43 (A): ----- 0.022 ----- ----- ----- 0.337 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 43 Average Difference: -0.053 +/- 0.179 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: 0.549 ppm Count: 40 Average Difference: -0.257 +/- 0.491 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.467 -0.327 RESID 3 (K): H 8.310 8.310 8.275 0.035 RESID 4 (L): HA 4.200 4.200 4.079 0.121 RESID 4 (L): H 7.650 7.650 7.713 -0.063 RESID 5 (L): HA 4.250 4.250 4.156 0.094 RESID 5 (L): H 7.550 7.550 8.081 -0.531 RESID 6 (L): HA 4.270 4.270 4.322 -0.052 RESID 6 (L): H 7.860 7.860 7.965 -0.105 RESID 7 (N): HA 4.610 4.610 4.563 0.047 RESID 7 (N): H 8.030 8.030 8.522 -0.492 RESID 8 (G): H 8.170 8.170 7.703 0.467 RESID 9 (F): HA 4.400 4.400 4.488 -0.088 RESID 9 (F): H 8.290 8.290 7.856 0.434 RESID 10 (D): HA 4.570 4.570 4.428 0.142 RESID 10 (D): H 8.630 8.630 7.863 0.767 RESID 11 (D): HA 4.620 4.620 4.744 -0.124 RESID 11 (D): H 8.470 8.470 7.544 0.926 RESID 12 (V): HA 3.860 3.860 3.707 0.153 RESID 12 (V): H 8.270 8.270 7.644 0.626 RESID 13 (H): HA 4.360 4.360 4.145 0.215 RESID 13 (H): H 8.040 8.040 7.533 0.507 RESID 14 (F): HA 4.450 4.450 4.495 -0.045 RESID 14 (F): H 8.460 8.460 7.372 1.088 RESID 15 (L): HA 4.130 4.130 3.747 0.383 RESID 15 (L): H 8.500 8.500 7.467 1.033 RESID 16 (G): H 8.470 8.470 7.804 0.666 RESID 17 (S): HA 4.290 4.290 3.969 0.321 RESID 17 (S): H 7.990 7.990 7.859 0.131 RESID 18 (N): HA 4.510 4.510 4.474 0.036 RESID 18 (N): H 7.810 7.810 7.217 0.593 RESID 19 (V): HA 3.730 3.730 3.736 -0.006 RESID 19 (V): H 8.200 8.200 8.238 -0.038 RESID 20 (M): HA 4.220 4.220 4.199 0.021 RESID 20 (M): H 8.130 8.130 7.866 0.264 RESID 21 (E): HA 4.130 4.130 4.039 0.091 RESID 21 (E): H 8.130 8.130 7.783 0.347 RESID 22 (E): HA 4.060 4.060 4.095 -0.035 RESID 22 (E): H 8.220 8.220 8.028 0.192 RESID 23 (Q): HA 4.020 4.020 4.197 -0.177 RESID 23 (Q): H 8.280 8.280 7.513 0.767 RESID 24 (D): HA 4.520 4.520 4.603 -0.083 RESID 24 (D): H 8.380 8.380 8.061 0.319 RESID 25 (L): H 8.300 8.300 7.364 0.936 RESID 26 (R): HA 4.100 4.100 4.226 -0.126 RESID 26 (R): H 8.090 8.090 7.523 0.567 RESID 27 (D): HA 4.560 4.560 4.476 0.084 RESID 27 (D): H 8.280 8.280 7.883 0.397 RESID 28 (I): HA 3.890 3.890 3.871 0.019 RESID 28 (I): H 8.260 8.260 7.635 0.625 RESID 29 (G): H 8.200 8.200 7.493 0.707 RESID 30 (I): HA 4.110 4.110 4.524 -0.414 RESID 30 (I): H 7.960 7.960 7.333 0.627 RESID 31 (S): HA 4.400 4.400 4.563 -0.163 RESID 31 (S): H 7.880 7.880 8.182 -0.302 RESID 32 (D): HA 4.910 4.910 4.669 0.241 RESID 32 (D): H 7.960 7.960 8.115 -0.155 RESID 33 (P): HA 4.310 4.310 4.331 -0.021 RESID 34 (Q): HA 4.160 4.160 4.044 0.116 RESID 34 (Q): H 8.190 8.190 8.859 -0.669 RESID 35 (H): HA 4.470 4.470 4.142 0.328 RESID 35 (H): H 8.050 8.050 7.761 0.289 RESID 36 (R): HA 4.070 4.070 4.039 0.031 RESID 36 (R): H 8.230 8.230 8.512 -0.282 RESID 37 (R): HA 4.070 4.070 4.161 -0.091 RESID 37 (R): H 8.210 8.210 7.879 0.331 RESID 38 (K): HA 4.150 4.150 4.236 -0.086 RESID 38 (K): H 7.690 7.690 7.592 0.098 RESID 39 (L): HA 4.170 4.170 4.361 -0.191 RESID 39 (L): H 7.840 7.840 8.071 -0.231 RESID 40 (L): HA 4.140 4.140 4.144 -0.004 RESID 40 (L): H 8.030 8.030 8.353 -0.323 RESID 41 (Q): HA 4.080 4.080 4.165 -0.085 RESID 41 (Q): H 8.010 8.010 7.815 0.195 RESID 42 (A): HA 4.220 4.220 4.388 -0.168 RESID 42 (A): H 8.030 8.030 7.997 0.033 RESID 43 (A): HA 4.240 4.240 4.210 0.030 RESID 43 (A): H 8.090 8.090 7.827 0.263 N HA C CA CB H RESID 4 (L): ----- 0.121 ----- ----- ----- -0.063 RESID 5 (L): ----- 0.094 ----- ----- ----- -0.531 RESID 6 (L): ----- -0.052 ----- ----- ----- -0.105 RESID 7 (N): ----- 0.047 ----- ----- ----- -0.492 RESID 8 (G): ----- ----- ----- ----- ----- 0.467 RESID 9 (F): ----- -0.088 ----- ----- ----- 0.434 RESID 10 (D): ----- 0.142 ----- ----- ----- 0.767 RESID 11 (D): ----- -0.124 ----- ----- ----- 0.926 RESID 12 (V): ----- 0.153 ----- ----- ----- 0.626 RESID 13 (H): ----- 0.215 ----- ----- ----- 0.507 RESID 14 (F): ----- -0.045 ----- ----- ----- 1.088 RESID 15 (L): ----- 0.383 ----- ----- ----- 1.033 RESID 16 (G): ----- ----- ----- ----- ----- 0.666 RESID 17 (S): ----- 0.321 ----- ----- ----- 0.131 RESID 18 (N): ----- 0.036 ----- ----- ----- 0.593 RESID 19 (V): ----- -0.006 ----- ----- ----- -0.038 RESID 20 (M): ----- 0.021 ----- ----- ----- 0.264 RESID 21 (E): ----- 0.091 ----- ----- ----- 0.347 RESID 22 (E): ----- -0.035 ----- ----- ----- 0.192 RESID 23 (Q): ----- -0.177 ----- ----- ----- 0.767 RESID 24 (D): ----- -0.083 ----- ----- ----- 0.319 RESID 25 (L): ----- ----- ----- ----- ----- 0.936 RESID 26 (R): ----- -0.126 ----- ----- ----- 0.567 RESID 27 (D): ----- 0.084 ----- ----- ----- 0.397 RESID 28 (I): ----- 0.019 ----- ----- ----- 0.625 RESID 29 (G): ----- ----- ----- ----- ----- 0.707 RESID 30 (I): ----- -0.414 ----- ----- ----- 0.627 RESID 31 (S): ----- -0.163 ----- ----- ----- -0.302 RESID 32 (D): ----- 0.241 ----- ----- ----- -0.155 RESID 33 (P): ----- -0.021 ----- ----- ----- ----- RESID 34 (Q): ----- 0.116 ----- ----- ----- -0.669 RESID 35 (H): ----- 0.328 ----- ----- ----- 0.289 RESID 36 (R): ----- 0.031 ----- ----- ----- -0.282 RESID 37 (R): ----- -0.091 ----- ----- ----- 0.331 RESID 38 (K): ----- -0.086 ----- ----- ----- 0.098 RESID 39 (L): ----- -0.191 ----- ----- ----- -0.231 RESID 40 (L): ----- -0.004 ----- ----- ----- -0.323 RESID 41 (Q): ----- -0.085 ----- ----- ----- 0.195 RESID 42 (A): ----- -0.168 ----- ----- ----- 0.033 RESID 43 (A): ----- 0.030 ----- ----- ----- 0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 43 Average Difference: -0.009 +/- 0.191 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: 0.519 ppm Count: 40 Average Difference: -0.276 +/- 0.445 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.434 -0.294 RESID 3 (K): H 8.310 8.310 7.953 0.357 RESID 4 (L): HA 4.200 4.200 4.049 0.151 RESID 4 (L): H 7.650 7.650 7.812 -0.162 RESID 5 (L): HA 4.250 4.250 3.902 0.348 RESID 5 (L): H 7.550 7.550 8.240 -0.690 RESID 6 (L): HA 4.270 4.270 4.347 -0.077 RESID 6 (L): H 7.860 7.860 8.049 -0.189 RESID 7 (N): HA 4.610 4.610 4.518 0.092 RESID 7 (N): H 8.030 8.030 8.438 -0.408 RESID 8 (G): H 8.170 8.170 8.371 -0.201 RESID 9 (F): HA 4.400 4.400 4.441 -0.042 RESID 9 (F): H 8.290 8.290 8.358 -0.068 RESID 10 (D): HA 4.570 4.570 4.412 0.158 RESID 10 (D): H 8.630 8.630 7.913 0.717 RESID 11 (D): HA 4.620 4.620 4.640 -0.020 RESID 11 (D): H 8.470 8.470 7.641 0.829 RESID 12 (V): HA 3.860 3.860 3.692 0.168 RESID 12 (V): H 8.270 8.270 7.412 0.858 RESID 13 (H): HA 4.360 4.360 4.251 0.109 RESID 13 (H): H 8.040 8.040 7.523 0.517 RESID 14 (F): HA 4.450 4.450 4.552 -0.102 RESID 14 (F): H 8.460 8.460 7.816 0.644 RESID 15 (L): HA 4.130 4.130 3.793 0.337 RESID 15 (L): H 8.500 8.500 8.132 0.368 RESID 16 (G): H 8.470 8.470 7.835 0.635 RESID 17 (S): HA 4.290 4.290 4.197 0.093 RESID 17 (S): H 7.990 7.990 7.945 0.045 RESID 18 (N): HA 4.510 4.510 4.354 0.156 RESID 18 (N): H 7.810 7.810 7.665 0.145 RESID 19 (V): HA 3.730 3.730 3.620 0.110 RESID 19 (V): H 8.200 8.200 8.271 -0.071 RESID 20 (M): HA 4.220 4.220 4.171 0.049 RESID 20 (M): H 8.130 8.130 7.465 0.665 RESID 21 (E): HA 4.130 4.130 4.033 0.097 RESID 21 (E): H 8.130 8.130 7.892 0.238 RESID 22 (E): HA 4.060 4.060 4.112 -0.052 RESID 22 (E): H 8.220 8.220 8.008 0.212 RESID 23 (Q): HA 4.020 4.020 4.229 -0.209 RESID 23 (Q): H 8.280 8.280 7.671 0.609 RESID 24 (D): HA 4.520 4.520 4.520 -0.000 RESID 24 (D): H 8.380 8.380 8.070 0.310 RESID 25 (L): H 8.300 8.300 7.461 0.839 RESID 26 (R): HA 4.100 4.100 4.237 -0.137 RESID 26 (R): H 8.090 8.090 7.472 0.618 RESID 27 (D): HA 4.560 4.560 4.465 0.095 RESID 27 (D): H 8.280 8.280 7.891 0.389 RESID 28 (I): HA 3.890 3.890 3.791 0.099 RESID 28 (I): H 8.260 8.260 7.434 0.826 RESID 29 (G): H 8.200 8.200 7.569 0.631 RESID 30 (I): HA 4.110 4.110 4.515 -0.405 RESID 30 (I): H 7.960 7.960 7.627 0.333 RESID 31 (S): HA 4.400 4.400 4.618 -0.218 RESID 31 (S): H 7.880 7.880 8.272 -0.392 RESID 32 (D): HA 4.910 4.910 4.605 0.305 RESID 32 (D): H 7.960 7.960 8.061 -0.101 RESID 33 (P): HA 4.310 4.310 4.309 0.001 RESID 34 (Q): HA 4.160 4.160 3.967 0.193 RESID 34 (Q): H 8.190 8.190 8.726 -0.536 RESID 35 (H): HA 4.470 4.470 4.119 0.351 RESID 35 (H): H 8.050 8.050 7.832 0.218 RESID 36 (R): HA 4.070 4.070 4.034 0.036 RESID 36 (R): H 8.230 8.230 8.315 -0.085 RESID 37 (R): HA 4.070 4.070 4.168 -0.098 RESID 37 (R): H 8.210 8.210 8.112 0.098 RESID 38 (K): HA 4.150 4.150 4.219 -0.069 RESID 38 (K): H 7.690 7.690 7.748 -0.058 RESID 39 (L): HA 4.170 4.170 4.324 -0.154 RESID 39 (L): H 7.840 7.840 8.263 -0.423 RESID 40 (L): HA 4.140 4.140 4.017 0.123 RESID 40 (L): H 8.030 8.030 7.649 0.381 RESID 41 (Q): HA 4.080 4.080 4.084 -0.004 RESID 41 (Q): H 8.010 8.010 7.850 0.160 RESID 42 (A): HA 4.220 4.220 4.305 -0.085 RESID 42 (A): H 8.030 8.030 7.828 0.202 RESID 43 (A): HA 4.240 4.240 4.129 0.111 RESID 43 (A): H 8.090 8.090 7.783 0.307 N HA C CA CB H RESID 4 (L): ----- 0.151 ----- ----- ----- -0.162 RESID 5 (L): ----- 0.348 ----- ----- ----- -0.690 RESID 6 (L): ----- -0.077 ----- ----- ----- -0.189 RESID 7 (N): ----- 0.092 ----- ----- ----- -0.408 RESID 8 (G): ----- ----- ----- ----- ----- -0.201 RESID 9 (F): ----- -0.042 ----- ----- ----- -0.068 RESID 10 (D): ----- 0.158 ----- ----- ----- 0.717 RESID 11 (D): ----- -0.020 ----- ----- ----- 0.829 RESID 12 (V): ----- 0.168 ----- ----- ----- 0.858 RESID 13 (H): ----- 0.109 ----- ----- ----- 0.517 RESID 14 (F): ----- -0.102 ----- ----- ----- 0.644 RESID 15 (L): ----- 0.337 ----- ----- ----- 0.368 RESID 16 (G): ----- ----- ----- ----- ----- 0.635 RESID 17 (S): ----- 0.093 ----- ----- ----- 0.045 RESID 18 (N): ----- 0.156 ----- ----- ----- 0.145 RESID 19 (V): ----- 0.110 ----- ----- ----- -0.071 RESID 20 (M): ----- 0.049 ----- ----- ----- 0.665 RESID 21 (E): ----- 0.097 ----- ----- ----- 0.238 RESID 22 (E): ----- -0.052 ----- ----- ----- 0.212 RESID 23 (Q): ----- -0.209 ----- ----- ----- 0.609 RESID 24 (D): ----- -0.000 ----- ----- ----- 0.310 RESID 25 (L): ----- ----- ----- ----- ----- 0.839 RESID 26 (R): ----- -0.137 ----- ----- ----- 0.618 RESID 27 (D): ----- 0.095 ----- ----- ----- 0.389 RESID 28 (I): ----- 0.099 ----- ----- ----- 0.826 RESID 29 (G): ----- ----- ----- ----- ----- 0.631 RESID 30 (I): ----- -0.405 ----- ----- ----- 0.333 RESID 31 (S): ----- -0.218 ----- ----- ----- -0.392 RESID 32 (D): ----- 0.305 ----- ----- ----- -0.101 RESID 33 (P): ----- 0.001 ----- ----- ----- ----- RESID 34 (Q): ----- 0.193 ----- ----- ----- -0.536 RESID 35 (H): ----- 0.351 ----- ----- ----- 0.218 RESID 36 (R): ----- 0.036 ----- ----- ----- -0.085 RESID 37 (R): ----- -0.098 ----- ----- ----- 0.098 RESID 38 (K): ----- -0.069 ----- ----- ----- -0.058 RESID 39 (L): ----- -0.154 ----- ----- ----- -0.423 RESID 40 (L): ----- 0.123 ----- ----- ----- 0.381 RESID 41 (Q): ----- -0.004 ----- ----- ----- 0.160 RESID 42 (A): ----- -0.085 ----- ----- ----- 0.202 RESID 43 (A): ----- 0.111 ----- ----- ----- 0.307 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 43 Average Difference: -0.026 +/- 0.188 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: 0.461 ppm Count: 40 Average Difference: -0.219 +/- 0.411 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.190 -0.050 RESID 3 (K): H 8.310 8.310 7.936 0.374 RESID 4 (L): HA 4.200 4.200 4.155 0.045 RESID 4 (L): H 7.650 7.650 7.820 -0.170 RESID 5 (L): HA 4.250 4.250 4.203 0.047 RESID 5 (L): H 7.550 7.550 7.990 -0.440 RESID 6 (L): HA 4.270 4.270 4.039 0.231 RESID 6 (L): H 7.860 7.860 8.254 -0.394 RESID 7 (N): HA 4.610 4.610 4.453 0.157 RESID 7 (N): H 8.030 8.030 8.552 -0.522 RESID 8 (G): H 8.170 8.170 7.476 0.694 RESID 9 (F): HA 4.400 4.400 4.492 -0.092 RESID 9 (F): H 8.290 8.290 8.377 -0.087 RESID 10 (D): HA 4.570 4.570 4.571 -0.001 RESID 10 (D): H 8.630 8.630 7.852 0.778 RESID 11 (D): HA 4.620 4.620 4.962 -0.342 RESID 11 (D): H 8.470 8.470 7.690 0.780 RESID 12 (V): HA 3.860 3.860 4.025 -0.165 RESID 12 (V): H 8.270 8.270 7.464 0.806 RESID 13 (H): HA 4.360 4.360 4.261 0.099 RESID 13 (H): H 8.040 8.040 7.634 0.406 RESID 14 (F): HA 4.450 4.450 4.531 -0.081 RESID 14 (F): H 8.460 8.460 7.759 0.701 RESID 15 (L): HA 4.130 4.130 3.288 0.842 RESID 15 (L): H 8.500 8.500 7.501 0.999 RESID 16 (G): H 8.470 8.470 7.962 0.508 RESID 17 (S): HA 4.290 4.290 4.029 0.261 RESID 17 (S): H 7.990 7.990 7.929 0.061 RESID 18 (N): HA 4.510 4.510 4.540 -0.030 RESID 18 (N): H 7.810 7.810 7.696 0.114 RESID 19 (V): HA 3.730 3.730 3.612 0.118 RESID 19 (V): H 8.200 8.200 8.126 0.074 RESID 20 (M): HA 4.220 4.220 4.221 -0.001 RESID 20 (M): H 8.130 8.130 7.665 0.465 RESID 21 (E): HA 4.130 4.130 4.033 0.097 RESID 21 (E): H 8.130 8.130 8.193 -0.063 RESID 22 (E): HA 4.060 4.060 4.149 -0.089 RESID 22 (E): H 8.220 8.220 8.288 -0.068 RESID 23 (Q): HA 4.020 4.020 4.210 -0.190 RESID 23 (Q): H 8.280 8.280 7.661 0.619 RESID 24 (D): HA 4.520 4.520 4.497 0.023 RESID 24 (D): H 8.380 8.380 8.139 0.241 RESID 25 (L): H 8.300 8.300 7.383 0.917 RESID 26 (R): HA 4.100 4.100 4.260 -0.160 RESID 26 (R): H 8.090 8.090 7.584 0.506 RESID 27 (D): HA 4.560 4.560 4.428 0.132 RESID 27 (D): H 8.280 8.280 8.082 0.198 RESID 28 (I): HA 3.890 3.890 3.815 0.075 RESID 28 (I): H 8.260 8.260 7.453 0.807 RESID 29 (G): H 8.200 8.200 7.656 0.544 RESID 30 (I): HA 4.110 4.110 4.349 -0.239 RESID 30 (I): H 7.960 7.960 7.561 0.399 RESID 31 (S): HA 4.400 4.400 4.586 -0.186 RESID 31 (S): H 7.880 7.880 7.985 -0.105 RESID 32 (D): HA 4.910 4.910 4.596 0.314 RESID 32 (D): H 7.960 7.960 7.601 0.359 RESID 33 (P): HA 4.310 4.310 4.286 0.024 RESID 34 (Q): HA 4.160 4.160 4.029 0.131 RESID 34 (Q): H 8.190 8.190 8.906 -0.716 RESID 35 (H): HA 4.470 4.470 4.245 0.225 RESID 35 (H): H 8.050 8.050 7.438 0.612 RESID 36 (R): HA 4.070 4.070 4.019 0.051 RESID 36 (R): H 8.230 8.230 8.047 0.183 RESID 37 (R): HA 4.070 4.070 4.250 -0.180 RESID 37 (R): H 8.210 8.210 7.730 0.480 RESID 38 (K): HA 4.150 4.150 4.256 -0.106 RESID 38 (K): H 7.690 7.690 8.009 -0.319 RESID 39 (L): HA 4.170 4.170 4.315 -0.145 RESID 39 (L): H 7.840 7.840 8.365 -0.525 RESID 40 (L): HA 4.140 4.140 4.051 0.089 RESID 40 (L): H 8.030 8.030 7.616 0.414 RESID 41 (Q): HA 4.080 4.080 4.104 -0.024 RESID 41 (Q): H 8.010 8.010 7.762 0.248 RESID 42 (A): HA 4.220 4.220 4.390 -0.170 RESID 42 (A): H 8.030 8.030 7.891 0.139 RESID 43 (A): HA 4.240 4.240 4.210 0.030 RESID 43 (A): H 8.090 8.090 7.752 0.338 N HA C CA CB H RESID 4 (L): ----- 0.045 ----- ----- ----- -0.170 RESID 5 (L): ----- 0.047 ----- ----- ----- -0.440 RESID 6 (L): ----- 0.231 ----- ----- ----- -0.394 RESID 7 (N): ----- 0.157 ----- ----- ----- -0.522 RESID 8 (G): ----- ----- ----- ----- ----- 0.694 RESID 9 (F): ----- -0.092 ----- ----- ----- -0.087 RESID 10 (D): ----- -0.001 ----- ----- ----- 0.778 RESID 11 (D): ----- -0.342 ----- ----- ----- 0.780 RESID 12 (V): ----- -0.165 ----- ----- ----- 0.806 RESID 13 (H): ----- 0.099 ----- ----- ----- 0.406 RESID 14 (F): ----- -0.081 ----- ----- ----- 0.701 RESID 15 (L): ----- 0.842 ----- ----- ----- 0.999 RESID 16 (G): ----- ----- ----- ----- ----- 0.508 RESID 17 (S): ----- 0.261 ----- ----- ----- 0.061 RESID 18 (N): ----- -0.030 ----- ----- ----- 0.114 RESID 19 (V): ----- 0.118 ----- ----- ----- 0.074 RESID 20 (M): ----- -0.001 ----- ----- ----- 0.465 RESID 21 (E): ----- 0.097 ----- ----- ----- -0.063 RESID 22 (E): ----- -0.089 ----- ----- ----- -0.068 RESID 23 (Q): ----- -0.190 ----- ----- ----- 0.619 RESID 24 (D): ----- 0.023 ----- ----- ----- 0.241 RESID 25 (L): ----- ----- ----- ----- ----- 0.917 RESID 26 (R): ----- -0.160 ----- ----- ----- 0.506 RESID 27 (D): ----- 0.132 ----- ----- ----- 0.198 RESID 28 (I): ----- 0.075 ----- ----- ----- 0.807 RESID 29 (G): ----- ----- ----- ----- ----- 0.544 RESID 30 (I): ----- -0.239 ----- ----- ----- 0.399 RESID 31 (S): ----- -0.186 ----- ----- ----- -0.105 RESID 32 (D): ----- 0.314 ----- ----- ----- 0.359 RESID 33 (P): ----- 0.024 ----- ----- ----- ----- RESID 34 (Q): ----- 0.131 ----- ----- ----- -0.716 RESID 35 (H): ----- 0.225 ----- ----- ----- 0.612 RESID 36 (R): ----- 0.051 ----- ----- ----- 0.183 RESID 37 (R): ----- -0.180 ----- ----- ----- 0.480 RESID 38 (K): ----- -0.106 ----- ----- ----- -0.319 RESID 39 (L): ----- -0.145 ----- ----- ----- -0.525 RESID 40 (L): ----- 0.089 ----- ----- ----- 0.414 RESID 41 (Q): ----- -0.024 ----- ----- ----- 0.248 RESID 42 (A): ----- -0.170 ----- ----- ----- 0.139 RESID 43 (A): ----- 0.030 ----- ----- ----- 0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 43 Average Difference: -0.049 +/- 0.217 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: 0.501 ppm Count: 40 Average Difference: -0.259 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.359 -0.219 RESID 3 (K): H 8.310 8.310 8.437 -0.127 RESID 4 (L): HA 4.200 4.200 4.129 0.071 RESID 4 (L): H 7.650 7.650 7.978 -0.328 RESID 5 (L): HA 4.250 4.250 4.087 0.163 RESID 5 (L): H 7.550 7.550 7.821 -0.271 RESID 6 (L): HA 4.270 4.270 3.898 0.372 RESID 6 (L): H 7.860 7.860 7.379 0.481 RESID 7 (N): HA 4.610 4.610 4.530 0.080 RESID 7 (N): H 8.030 8.030 7.905 0.125 RESID 8 (G): H 8.170 8.170 7.308 0.862 RESID 9 (F): HA 4.400 4.400 4.575 -0.175 RESID 9 (F): H 8.290 8.290 8.164 0.126 RESID 10 (D): HA 4.570 4.570 4.203 0.367 RESID 10 (D): H 8.630 8.630 8.094 0.536 RESID 11 (D): HA 4.620 4.620 4.481 0.139 RESID 11 (D): H 8.470 8.470 8.582 -0.112 RESID 12 (V): HA 3.860 3.860 3.700 0.160 RESID 12 (V): H 8.270 8.270 7.289 0.981 RESID 13 (H): HA 4.360 4.360 4.064 0.296 RESID 13 (H): H 8.040 8.040 8.334 -0.294 RESID 14 (F): HA 4.450 4.450 4.411 0.039 RESID 14 (F): H 8.460 8.460 7.697 0.763 RESID 15 (L): HA 4.130 4.130 3.862 0.268 RESID 15 (L): H 8.500 8.500 7.598 0.902 RESID 16 (G): H 8.470 8.470 8.254 0.216 RESID 17 (S): HA 4.290 4.290 4.231 0.059 RESID 17 (S): H 7.990 7.990 7.430 0.560 RESID 18 (N): HA 4.510 4.510 4.404 0.106 RESID 18 (N): H 7.810 7.810 7.854 -0.044 RESID 19 (V): HA 3.730 3.730 3.697 0.033 RESID 19 (V): H 8.200 8.200 8.244 -0.044 RESID 20 (M): HA 4.220 4.220 4.237 -0.017 RESID 20 (M): H 8.130 8.130 7.387 0.743 RESID 21 (E): HA 4.130 4.130 3.981 0.149 RESID 21 (E): H 8.130 8.130 7.868 0.262 RESID 22 (E): HA 4.060 4.060 4.115 -0.055 RESID 22 (E): H 8.220 8.220 8.043 0.177 RESID 23 (Q): HA 4.020 4.020 4.200 -0.180 RESID 23 (Q): H 8.280 8.280 7.558 0.722 RESID 24 (D): HA 4.520 4.520 4.488 0.032 RESID 24 (D): H 8.380 8.380 8.142 0.238 RESID 25 (L): H 8.300 8.300 7.409 0.891 RESID 26 (R): HA 4.100 4.100 4.238 -0.138 RESID 26 (R): H 8.090 8.090 7.472 0.618 RESID 27 (D): HA 4.560 4.560 4.389 0.171 RESID 27 (D): H 8.280 8.280 8.135 0.145 RESID 28 (I): HA 3.890 3.890 3.804 0.086 RESID 28 (I): H 8.260 8.260 7.373 0.887 RESID 29 (G): H 8.200 8.200 8.016 0.184 RESID 30 (I): HA 4.110 4.110 4.517 -0.407 RESID 30 (I): H 7.960 7.960 7.688 0.272 RESID 31 (S): HA 4.400 4.400 4.528 -0.128 RESID 31 (S): H 7.880 7.880 7.859 0.021 RESID 32 (D): HA 4.910 4.910 4.622 0.288 RESID 32 (D): H 7.960 7.960 7.502 0.458 RESID 33 (P): HA 4.310 4.310 4.282 0.028 RESID 34 (Q): HA 4.160 4.160 4.033 0.127 RESID 34 (Q): H 8.190 8.190 8.886 -0.696 RESID 35 (H): HA 4.470 4.470 4.145 0.325 RESID 35 (H): H 8.050 8.050 7.595 0.455 RESID 36 (R): HA 4.070 4.070 3.992 0.078 RESID 36 (R): H 8.230 8.230 8.517 -0.287 RESID 37 (R): HA 4.070 4.070 4.154 -0.084 RESID 37 (R): H 8.210 8.210 7.931 0.279 RESID 38 (K): HA 4.150 4.150 4.239 -0.089 RESID 38 (K): H 7.690 7.690 7.582 0.108 RESID 39 (L): HA 4.170 4.170 4.286 -0.116 RESID 39 (L): H 7.840 7.840 7.987 -0.147 RESID 40 (L): HA 4.140 4.140 4.080 0.060 RESID 40 (L): H 8.030 8.030 8.530 -0.500 RESID 41 (Q): HA 4.080 4.080 4.127 -0.047 RESID 41 (Q): H 8.010 8.010 7.661 0.349 RESID 42 (A): HA 4.220 4.220 4.337 -0.117 RESID 42 (A): H 8.030 8.030 7.875 0.155 RESID 43 (A): HA 4.240 4.240 4.254 -0.014 RESID 43 (A): H 8.090 8.090 7.692 0.398 N HA C CA CB H RESID 4 (L): ----- 0.071 ----- ----- ----- -0.328 RESID 5 (L): ----- 0.163 ----- ----- ----- -0.271 RESID 6 (L): ----- 0.372 ----- ----- ----- 0.481 RESID 7 (N): ----- 0.080 ----- ----- ----- 0.125 RESID 8 (G): ----- ----- ----- ----- ----- 0.862 RESID 9 (F): ----- -0.175 ----- ----- ----- 0.126 RESID 10 (D): ----- 0.367 ----- ----- ----- 0.536 RESID 11 (D): ----- 0.139 ----- ----- ----- -0.112 RESID 12 (V): ----- 0.160 ----- ----- ----- 0.981 RESID 13 (H): ----- 0.296 ----- ----- ----- -0.294 RESID 14 (F): ----- 0.039 ----- ----- ----- 0.763 RESID 15 (L): ----- 0.268 ----- ----- ----- 0.902 RESID 16 (G): ----- ----- ----- ----- ----- 0.216 RESID 17 (S): ----- 0.059 ----- ----- ----- 0.560 RESID 18 (N): ----- 0.106 ----- ----- ----- -0.044 RESID 19 (V): ----- 0.033 ----- ----- ----- -0.044 RESID 20 (M): ----- -0.017 ----- ----- ----- 0.743 RESID 21 (E): ----- 0.149 ----- ----- ----- 0.262 RESID 22 (E): ----- -0.055 ----- ----- ----- 0.177 RESID 23 (Q): ----- -0.180 ----- ----- ----- 0.722 RESID 24 (D): ----- 0.032 ----- ----- ----- 0.238 RESID 25 (L): ----- ----- ----- ----- ----- 0.891 RESID 26 (R): ----- -0.138 ----- ----- ----- 0.618 RESID 27 (D): ----- 0.171 ----- ----- ----- 0.145 RESID 28 (I): ----- 0.086 ----- ----- ----- 0.887 RESID 29 (G): ----- ----- ----- ----- ----- 0.184 RESID 30 (I): ----- -0.407 ----- ----- ----- 0.272 RESID 31 (S): ----- -0.128 ----- ----- ----- 0.021 RESID 32 (D): ----- 0.288 ----- ----- ----- 0.458 RESID 33 (P): ----- 0.028 ----- ----- ----- ----- RESID 34 (Q): ----- 0.127 ----- ----- ----- -0.696 RESID 35 (H): ----- 0.325 ----- ----- ----- 0.455 RESID 36 (R): ----- 0.078 ----- ----- ----- -0.287 RESID 37 (R): ----- -0.084 ----- ----- ----- 0.279 RESID 38 (K): ----- -0.089 ----- ----- ----- 0.108 RESID 39 (L): ----- -0.116 ----- ----- ----- -0.147 RESID 40 (L): ----- 0.060 ----- ----- ----- -0.500 RESID 41 (Q): ----- -0.047 ----- ----- ----- 0.349 RESID 42 (A): ----- -0.117 ----- ----- ----- 0.155 RESID 43 (A): ----- -0.014 ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 43 Average Difference: -0.052 +/- 0.172 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: 0.482 ppm Count: 40 Average Difference: -0.252 +/- 0.416 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.140 4.140 4.247 -0.107 RESID 3 (K): H 8.310 8.310 8.313 -0.003 RESID 4 (L): HA 4.200 4.200 4.431 -0.231 RESID 4 (L): H 7.650 7.650 7.920 -0.270 RESID 5 (L): HA 4.250 4.250 4.173 0.077 RESID 5 (L): H 7.550 7.550 7.719 -0.169 RESID 6 (L): HA 4.270 4.270 4.024 0.246 RESID 6 (L): H 7.860 7.860 8.161 -0.301 RESID 7 (N): HA 4.610 4.610 4.463 0.147 RESID 7 (N): H 8.030 8.030 8.606 -0.576 RESID 8 (G): H 8.170 8.170 7.591 0.579 RESID 9 (F): HA 4.400 4.400 4.452 -0.052 RESID 9 (F): H 8.290 8.290 8.069 0.221 RESID 10 (D): HA 4.570 4.570 4.437 0.133 RESID 10 (D): H 8.630 8.630 7.903 0.727 RESID 11 (D): HA 4.620 4.620 4.684 -0.064 RESID 11 (D): H 8.470 8.470 7.567 0.903 RESID 12 (V): HA 3.860 3.860 3.745 0.115 RESID 12 (V): H 8.270 8.270 7.675 0.595 RESID 13 (H): HA 4.360 4.360 4.153 0.207 RESID 13 (H): H 8.040 8.040 7.539 0.501 RESID 14 (F): HA 4.450 4.450 4.456 -0.006 RESID 14 (F): H 8.460 8.460 7.343 1.117 RESID 15 (L): HA 4.130 4.130 3.873 0.257 RESID 15 (L): H 8.500 8.500 7.857 0.643 RESID 16 (G): H 8.470 8.470 7.799 0.671 RESID 17 (S): HA 4.290 4.290 3.984 0.306 RESID 17 (S): H 7.990 7.990 8.143 -0.153 RESID 18 (N): HA 4.510 4.510 4.463 0.047 RESID 18 (N): H 7.810 7.810 7.236 0.574 RESID 19 (V): HA 3.730 3.730 3.830 -0.100 RESID 19 (V): H 8.200 8.200 8.561 -0.361 RESID 20 (M): HA 4.220 4.220 4.224 -0.004 RESID 20 (M): H 8.130 8.130 7.765 0.365 RESID 21 (E): HA 4.130 4.130 3.990 0.140 RESID 21 (E): H 8.130 8.130 8.036 0.094 RESID 22 (E): HA 4.060 4.060 4.136 -0.076 RESID 22 (E): H 8.220 8.220 8.357 -0.137 RESID 23 (Q): HA 4.020 4.020 4.224 -0.204 RESID 23 (Q): H 8.280 8.280 7.550 0.730 RESID 24 (D): HA 4.520 4.520 4.437 0.083 RESID 24 (D): H 8.380 8.380 8.284 0.096 RESID 25 (L): H 8.300 8.300 7.462 0.838 RESID 26 (R): HA 4.100 4.100 4.321 -0.221 RESID 26 (R): H 8.090 8.090 7.419 0.671 RESID 27 (D): HA 4.560 4.560 4.409 0.151 RESID 27 (D): H 8.280 8.280 8.454 -0.174 RESID 28 (I): HA 3.890 3.890 3.906 -0.016 RESID 28 (I): H 8.260 8.260 7.516 0.744 RESID 29 (G): H 8.200 8.200 8.073 0.127 RESID 30 (I): HA 4.110 4.110 4.507 -0.397 RESID 30 (I): H 7.960 7.960 7.743 0.217 RESID 31 (S): HA 4.400 4.400 4.514 -0.114 RESID 31 (S): H 7.880 7.880 7.870 0.010 RESID 32 (D): HA 4.910 4.910 4.616 0.294 RESID 32 (D): H 7.960 7.960 7.534 0.426 RESID 33 (P): HA 4.310 4.310 4.283 0.027 RESID 34 (Q): HA 4.160 4.160 4.030 0.130 RESID 34 (Q): H 8.190 8.190 8.852 -0.662 RESID 35 (H): HA 4.470 4.470 4.095 0.375 RESID 35 (H): H 8.050 8.050 7.649 0.401 RESID 36 (R): HA 4.070 4.070 4.095 -0.025 RESID 36 (R): H 8.230 8.230 8.086 0.144 RESID 37 (R): HA 4.070 4.070 4.211 -0.141 RESID 37 (R): H 8.210 8.210 7.872 0.338 RESID 38 (K): HA 4.150 4.150 4.210 -0.060 RESID 38 (K): H 7.690 7.690 8.229 -0.539 RESID 39 (L): HA 4.170 4.170 4.324 -0.154 RESID 39 (L): H 7.840 7.840 8.292 -0.452 RESID 40 (L): HA 4.140 4.140 4.101 0.039 RESID 40 (L): H 8.030 8.030 7.706 0.324 RESID 41 (Q): HA 4.080 4.080 4.142 -0.062 RESID 41 (Q): H 8.010 8.010 7.912 0.098 RESID 42 (A): HA 4.220 4.220 4.380 -0.160 RESID 42 (A): H 8.030 8.030 7.931 0.099 RESID 43 (A): HA 4.240 4.240 4.179 0.061 RESID 43 (A): H 8.090 8.090 7.851 0.239 N HA C CA CB H RESID 4 (L): ----- -0.231 ----- ----- ----- -0.270 RESID 5 (L): ----- 0.077 ----- ----- ----- -0.169 RESID 6 (L): ----- 0.246 ----- ----- ----- -0.301 RESID 7 (N): ----- 0.147 ----- ----- ----- -0.576 RESID 8 (G): ----- ----- ----- ----- ----- 0.579 RESID 9 (F): ----- -0.052 ----- ----- ----- 0.221 RESID 10 (D): ----- 0.133 ----- ----- ----- 0.727 RESID 11 (D): ----- -0.064 ----- ----- ----- 0.903 RESID 12 (V): ----- 0.115 ----- ----- ----- 0.595 RESID 13 (H): ----- 0.207 ----- ----- ----- 0.501 RESID 14 (F): ----- -0.006 ----- ----- ----- 1.117 RESID 15 (L): ----- 0.257 ----- ----- ----- 0.643 RESID 16 (G): ----- ----- ----- ----- ----- 0.671 RESID 17 (S): ----- 0.306 ----- ----- ----- -0.153 RESID 18 (N): ----- 0.047 ----- ----- ----- 0.574 RESID 19 (V): ----- -0.100 ----- ----- ----- -0.361 RESID 20 (M): ----- -0.004 ----- ----- ----- 0.365 RESID 21 (E): ----- 0.140 ----- ----- ----- 0.094 RESID 22 (E): ----- -0.076 ----- ----- ----- -0.137 RESID 23 (Q): ----- -0.204 ----- ----- ----- 0.730 RESID 24 (D): ----- 0.083 ----- ----- ----- 0.096 RESID 25 (L): ----- ----- ----- ----- ----- 0.838 RESID 26 (R): ----- -0.221 ----- ----- ----- 0.671 RESID 27 (D): ----- 0.151 ----- ----- ----- -0.174 RESID 28 (I): ----- -0.016 ----- ----- ----- 0.744 RESID 29 (G): ----- ----- ----- ----- ----- 0.127 RESID 30 (I): ----- -0.397 ----- ----- ----- 0.217 RESID 31 (S): ----- -0.114 ----- ----- ----- 0.010 RESID 32 (D): ----- 0.294 ----- ----- ----- 0.426 RESID 33 (P): ----- 0.027 ----- ----- ----- ----- RESID 34 (Q): ----- 0.130 ----- ----- ----- -0.662 RESID 35 (H): ----- 0.375 ----- ----- ----- 0.401 RESID 36 (R): ----- -0.025 ----- ----- ----- 0.144 RESID 37 (R): ----- -0.141 ----- ----- ----- 0.338 RESID 38 (K): ----- -0.060 ----- ----- ----- -0.539 RESID 39 (L): ----- -0.154 ----- ----- ----- -0.452 RESID 40 (L): ----- 0.039 ----- ----- ----- 0.324 RESID 41 (Q): ----- -0.062 ----- ----- ----- 0.098 RESID 42 (A): ----- -0.160 ----- ----- ----- 0.099 RESID 43 (A): ----- 0.061 ----- ----- ----- 0.239 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 43 Average Difference: -0.033 +/- 0.184 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: 0.489 ppm Count: 40 Average Difference: -0.217 +/- 0.443 ppm