For BMRB entry 25529: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.330 0.290 RESID 2 (F): CA 4.620 4.620 61.708 -57.088 RESID 2 (F): H 8.340 8.340 7.521 0.819 RESID 3 (G): H 8.350 8.350 8.430 -0.080 RESID 4 (A): HA 4.380 4.380 4.641 -0.261 RESID 4 (A): H 8.100 8.100 8.262 -0.162 RESID 5 (I): HA 4.080 4.080 3.965 0.115 RESID 5 (I): H 7.920 7.920 8.206 -0.285 RESID 6 (L): HA 4.250 4.250 4.174 0.076 RESID 6 (L): H 8.190 8.190 8.674 -0.484 RESID 7 (P): HA 4.280 4.280 4.246 0.034 RESID 8 (L): HA 4.190 4.190 3.988 0.202 RESID 8 (L): H 7.110 7.110 7.439 -0.329 RESID 9 (A): HA 4.060 4.060 4.075 -0.015 RESID 9 (A): H 8.430 8.430 8.251 0.179 RESID 10 (L): HA 4.050 4.050 4.069 -0.019 RESID 10 (L): H 8.570 8.570 8.126 0.444 RESID 11 (G): H 7.990 7.990 7.890 0.100 RESID 12 (A): HA 4.300 4.300 4.053 0.247 RESID 12 (A): H 7.860 7.860 8.007 -0.147 RESID 13 (L): HA 4.070 4.070 4.102 -0.032 RESID 13 (L): H 8.280 8.280 8.036 0.244 RESID 14 (K): HA 3.860 3.860 3.951 -0.091 RESID 14 (K): H 8.340 8.340 8.079 0.261 RESID 15 (N): HA 4.490 4.490 4.618 -0.128 RESID 15 (N): H 7.720 7.720 8.032 -0.312 RESID 16 (L): HA 4.190 4.190 4.325 -0.135 RESID 16 (L): H 7.970 7.970 7.868 0.102 RESID 17 (I): HA 3.940 3.940 3.945 -0.005 RESID 17 (I): H 7.840 7.840 7.982 -0.142 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.080 RESID 4 (A): ----- -0.261 ----- ----- ----- -0.162 RESID 5 (I): ----- 0.115 ----- ----- ----- -0.285 RESID 6 (L): ----- 0.076 ----- ----- ----- -0.484 RESID 7 (P): ----- 0.034 ----- ----- ----- ----- RESID 8 (L): ----- 0.202 ----- ----- ----- -0.329 RESID 9 (A): ----- -0.015 ----- ----- ----- 0.179 RESID 10 (L): ----- -0.019 ----- ----- ----- 0.444 RESID 11 (G): ----- ----- ----- ----- ----- 0.100 RESID 12 (A): ----- 0.247 ----- ----- ----- -0.147 RESID 13 (L): ----- -0.032 ----- ----- ----- 0.244 RESID 14 (K): ----- -0.091 ----- ----- ----- 0.261 RESID 15 (N): ----- -0.128 ----- ----- ----- -0.312 RESID 16 (L): ----- -0.135 ----- ----- ----- 0.102 RESID 17 (I): ----- -0.005 ----- ----- ----- -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 18 Average Difference: -0.042 +/- 0.146 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: 57.088 ppm Count: 1 Average Difference: 57.088 +/- 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: 0.331 ppm Count: 15 Average Difference: -0.014 +/- 0.342 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.699 -0.079 RESID 2 (F): CA 4.620 4.620 59.298 -54.678 RESID 2 (F): H 8.340 8.340 8.411 -0.071 RESID 3 (G): H 8.350 8.350 7.961 0.389 RESID 4 (A): HA 4.380 4.380 4.613 -0.233 RESID 4 (A): H 8.100 8.100 7.572 0.528 RESID 5 (I): HA 4.080 4.080 4.206 -0.126 RESID 5 (I): H 7.920 7.920 7.333 0.587 RESID 6 (L): HA 4.250 4.250 4.363 -0.113 RESID 6 (L): H 8.190 8.190 8.334 -0.144 RESID 7 (P): HA 4.280 4.280 4.268 0.012 RESID 8 (L): HA 4.190 4.190 4.075 0.115 RESID 8 (L): H 7.110 7.110 7.706 -0.596 RESID 9 (A): HA 4.060 4.060 4.086 -0.026 RESID 9 (A): H 8.430 8.430 7.602 0.828 RESID 10 (L): HA 4.050 4.050 4.114 -0.064 RESID 10 (L): H 8.570 8.570 7.827 0.743 RESID 11 (G): H 7.990 7.990 8.300 -0.310 RESID 12 (A): HA 4.300 4.300 4.032 0.268 RESID 12 (A): H 7.860 7.860 8.041 -0.181 RESID 13 (L): HA 4.070 4.070 4.015 0.055 RESID 13 (L): H 8.280 8.280 7.743 0.537 RESID 14 (K): HA 3.860 3.860 4.002 -0.142 RESID 14 (K): H 8.340 8.340 7.689 0.651 RESID 15 (N): HA 4.490 4.490 4.624 -0.134 RESID 15 (N): H 7.720 7.720 7.845 -0.125 RESID 16 (L): HA 4.190 4.190 4.358 -0.168 RESID 16 (L): H 7.970 7.970 7.647 0.323 RESID 17 (I): HA 3.940 3.940 4.037 -0.097 RESID 17 (I): H 7.840 7.840 7.907 -0.067 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.389 RESID 4 (A): ----- -0.233 ----- ----- ----- 0.528 RESID 5 (I): ----- -0.126 ----- ----- ----- 0.587 RESID 6 (L): ----- -0.113 ----- ----- ----- -0.144 RESID 7 (P): ----- 0.012 ----- ----- ----- ----- RESID 8 (L): ----- 0.115 ----- ----- ----- -0.596 RESID 9 (A): ----- -0.026 ----- ----- ----- 0.828 RESID 10 (L): ----- -0.064 ----- ----- ----- 0.743 RESID 11 (G): ----- ----- ----- ----- ----- -0.310 RESID 12 (A): ----- 0.268 ----- ----- ----- -0.181 RESID 13 (L): ----- 0.055 ----- ----- ----- 0.537 RESID 14 (K): ----- -0.142 ----- ----- ----- 0.651 RESID 15 (N): ----- -0.134 ----- ----- ----- -0.125 RESID 16 (L): ----- -0.168 ----- ----- ----- 0.323 RESID 17 (I): ----- -0.097 ----- ----- ----- -0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 18 Average Difference: -0.055 +/- 0.254 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: 54.678 ppm Count: 1 Average Difference: 54.678 +/- 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: 0.473 ppm Count: 15 Average Difference: -0.206 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.364 0.256 RESID 2 (F): CA 4.620 4.620 61.737 -57.117 RESID 2 (F): H 8.340 8.340 8.429 -0.089 RESID 3 (G): H 8.350 8.350 8.416 -0.066 RESID 4 (A): HA 4.380 4.380 4.657 -0.277 RESID 4 (A): H 8.100 8.100 8.234 -0.134 RESID 5 (I): HA 4.080 4.080 3.907 0.173 RESID 5 (I): H 7.920 7.920 7.778 0.142 RESID 6 (L): HA 4.250 4.250 4.270 -0.020 RESID 6 (L): H 8.190 8.190 8.410 -0.220 RESID 7 (P): HA 4.280 4.280 4.149 0.131 RESID 8 (L): HA 4.190 4.190 3.955 0.235 RESID 8 (L): H 7.110 7.110 7.596 -0.486 RESID 9 (A): HA 4.060 4.060 4.120 -0.060 RESID 9 (A): H 8.430 8.430 7.630 0.800 RESID 10 (L): HA 4.050 4.050 4.029 0.021 RESID 10 (L): H 8.570 8.570 8.344 0.226 RESID 11 (G): H 7.990 7.990 8.137 -0.147 RESID 12 (A): HA 4.300 4.300 4.071 0.229 RESID 12 (A): H 7.860 7.860 8.111 -0.251 RESID 13 (L): HA 4.070 4.070 4.045 0.025 RESID 13 (L): H 8.280 8.280 8.055 0.225 RESID 14 (K): HA 3.860 3.860 3.984 -0.124 RESID 14 (K): H 8.340 8.340 8.159 0.181 RESID 15 (N): HA 4.490 4.490 4.653 -0.163 RESID 15 (N): H 7.720 7.720 7.839 -0.119 RESID 16 (L): HA 4.190 4.190 4.440 -0.250 RESID 16 (L): H 7.970 7.970 7.989 -0.019 RESID 17 (I): HA 3.940 3.940 3.972 -0.032 RESID 17 (I): H 7.840 7.840 7.994 -0.154 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.066 RESID 4 (A): ----- -0.277 ----- ----- ----- -0.134 RESID 5 (I): ----- 0.173 ----- ----- ----- 0.142 RESID 6 (L): ----- -0.020 ----- ----- ----- -0.220 RESID 7 (P): ----- 0.131 ----- ----- ----- ----- RESID 8 (L): ----- 0.235 ----- ----- ----- -0.486 RESID 9 (A): ----- -0.060 ----- ----- ----- 0.800 RESID 10 (L): ----- 0.021 ----- ----- ----- 0.226 RESID 11 (G): ----- ----- ----- ----- ----- -0.147 RESID 12 (A): ----- 0.229 ----- ----- ----- -0.251 RESID 13 (L): ----- 0.025 ----- ----- ----- 0.225 RESID 14 (K): ----- -0.124 ----- ----- ----- 0.181 RESID 15 (N): ----- -0.163 ----- ----- ----- -0.119 RESID 16 (L): ----- -0.250 ----- ----- ----- -0.019 RESID 17 (I): ----- -0.032 ----- ----- ----- -0.154 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 18 Average Difference: -0.037 +/- 0.166 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: 57.117 ppm Count: 1 Average Difference: 57.117 +/- 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: 0.287 ppm Count: 15 Average Difference: 0.007 +/- 0.297 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.343 0.277 RESID 2 (F): CA 4.620 4.620 61.967 -57.347 RESID 2 (F): H 8.340 8.340 8.164 0.176 RESID 3 (G): H 8.350 8.350 8.427 -0.076 RESID 4 (A): HA 4.380 4.380 4.613 -0.233 RESID 4 (A): H 8.100 8.100 8.304 -0.204 RESID 5 (I): HA 4.080 4.080 3.945 0.135 RESID 5 (I): H 7.920 7.920 7.790 0.130 RESID 6 (L): HA 4.250 4.250 4.112 0.138 RESID 6 (L): H 8.190 8.190 8.861 -0.671 RESID 7 (P): HA 4.280 4.280 4.202 0.078 RESID 8 (L): HA 4.190 4.190 4.105 0.085 RESID 8 (L): H 7.110 7.110 7.383 -0.273 RESID 9 (A): HA 4.060 4.060 4.047 0.013 RESID 9 (A): H 8.430 8.430 7.984 0.446 RESID 10 (L): HA 4.050 4.050 4.100 -0.050 RESID 10 (L): H 8.570 8.570 7.997 0.573 RESID 11 (G): H 7.990 7.990 8.255 -0.265 RESID 12 (A): HA 4.300 4.300 4.124 0.176 RESID 12 (A): H 7.860 7.860 7.590 0.270 RESID 13 (L): HA 4.070 4.070 4.058 0.012 RESID 13 (L): H 8.280 8.280 7.519 0.761 RESID 14 (K): HA 3.860 3.860 3.961 -0.101 RESID 14 (K): H 8.340 8.340 7.894 0.446 RESID 15 (N): HA 4.490 4.490 4.681 -0.191 RESID 15 (N): H 7.720 7.720 7.980 -0.260 RESID 16 (L): HA 4.190 4.190 4.388 -0.198 RESID 16 (L): H 7.970 7.970 8.040 -0.070 RESID 17 (I): HA 3.940 3.940 4.056 -0.116 RESID 17 (I): H 7.840 7.840 7.605 0.235 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.076 RESID 4 (A): ----- -0.233 ----- ----- ----- -0.204 RESID 5 (I): ----- 0.135 ----- ----- ----- 0.130 RESID 6 (L): ----- 0.138 ----- ----- ----- -0.671 RESID 7 (P): ----- 0.078 ----- ----- ----- ----- RESID 8 (L): ----- 0.085 ----- ----- ----- -0.273 RESID 9 (A): ----- 0.013 ----- ----- ----- 0.446 RESID 10 (L): ----- -0.050 ----- ----- ----- 0.573 RESID 11 (G): ----- ----- ----- ----- ----- -0.265 RESID 12 (A): ----- 0.176 ----- ----- ----- 0.270 RESID 13 (L): ----- 0.012 ----- ----- ----- 0.761 RESID 14 (K): ----- -0.101 ----- ----- ----- 0.446 RESID 15 (N): ----- -0.191 ----- ----- ----- -0.260 RESID 16 (L): ----- -0.198 ----- ----- ----- -0.070 RESID 17 (I): ----- -0.116 ----- ----- ----- 0.235 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 18 Average Difference: -0.041 +/- 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: 57.347 ppm Count: 1 Average Difference: 57.347 +/- 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: 0.383 ppm Count: 15 Average Difference: -0.081 +/- 0.387 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.209 0.411 RESID 2 (F): CA 4.620 4.620 61.984 -57.364 RESID 2 (F): H 8.340 8.340 8.360 -0.020 RESID 3 (G): H 8.350 8.350 8.434 -0.084 RESID 4 (A): HA 4.380 4.380 4.646 -0.266 RESID 4 (A): H 8.100 8.100 8.344 -0.244 RESID 5 (I): HA 4.080 4.080 4.012 0.068 RESID 5 (I): H 7.920 7.920 7.796 0.124 RESID 6 (L): HA 4.250 4.250 4.152 0.098 RESID 6 (L): H 8.190 8.190 8.749 -0.559 RESID 7 (P): HA 4.280 4.280 4.244 0.036 RESID 8 (L): HA 4.190 4.190 3.972 0.218 RESID 8 (L): H 7.110 7.110 7.269 -0.159 RESID 9 (A): HA 4.060 4.060 4.016 0.044 RESID 9 (A): H 8.430 8.430 7.875 0.554 RESID 10 (L): HA 4.050 4.050 4.024 0.026 RESID 10 (L): H 8.570 8.570 8.010 0.560 RESID 11 (G): H 7.990 7.990 8.254 -0.264 RESID 12 (A): HA 4.300 4.300 4.021 0.279 RESID 12 (A): H 7.860 7.860 8.131 -0.271 RESID 13 (L): HA 4.070 4.070 4.087 -0.017 RESID 13 (L): H 8.280 8.280 7.470 0.810 RESID 14 (K): HA 3.860 3.860 3.956 -0.096 RESID 14 (K): H 8.340 8.340 7.899 0.441 RESID 15 (N): HA 4.490 4.490 4.616 -0.126 RESID 15 (N): H 7.720 7.720 8.059 -0.339 RESID 16 (L): HA 4.190 4.190 4.310 -0.120 RESID 16 (L): H 7.970 7.970 8.136 -0.166 RESID 17 (I): HA 3.940 3.940 4.016 -0.076 RESID 17 (I): H 7.840 7.840 7.402 0.438 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.084 RESID 4 (A): ----- -0.266 ----- ----- ----- -0.244 RESID 5 (I): ----- 0.068 ----- ----- ----- 0.124 RESID 6 (L): ----- 0.098 ----- ----- ----- -0.559 RESID 7 (P): ----- 0.036 ----- ----- ----- ----- RESID 8 (L): ----- 0.218 ----- ----- ----- -0.159 RESID 9 (A): ----- 0.044 ----- ----- ----- 0.554 RESID 10 (L): ----- 0.026 ----- ----- ----- 0.560 RESID 11 (G): ----- ----- ----- ----- ----- -0.264 RESID 12 (A): ----- 0.279 ----- ----- ----- -0.271 RESID 13 (L): ----- -0.017 ----- ----- ----- 0.810 RESID 14 (K): ----- -0.096 ----- ----- ----- 0.441 RESID 15 (N): ----- -0.126 ----- ----- ----- -0.339 RESID 16 (L): ----- -0.120 ----- ----- ----- -0.166 RESID 17 (I): ----- -0.076 ----- ----- ----- 0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 18 Average Difference: -0.077 +/- 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: 57.364 ppm Count: 1 Average Difference: 57.364 +/- 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: 0.397 ppm Count: 15 Average Difference: -0.055 +/- 0.407 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.370 0.250 RESID 2 (F): CA 4.620 4.620 62.136 -57.516 RESID 2 (F): H 8.340 8.340 8.569 -0.229 RESID 3 (G): H 8.350 8.350 8.476 -0.126 RESID 4 (A): HA 4.380 4.380 4.631 -0.251 RESID 4 (A): H 8.100 8.100 8.201 -0.101 RESID 5 (I): HA 4.080 4.080 3.867 0.213 RESID 5 (I): H 7.920 7.920 7.961 -0.041 RESID 6 (L): HA 4.250 4.250 4.152 0.098 RESID 6 (L): H 8.190 8.190 8.519 -0.329 RESID 7 (P): HA 4.280 4.280 4.185 0.095 RESID 8 (L): HA 4.190 4.190 4.026 0.164 RESID 8 (L): H 7.110 7.110 7.333 -0.223 RESID 9 (A): HA 4.060 4.060 4.023 0.037 RESID 9 (A): H 8.430 8.430 8.080 0.350 RESID 10 (L): HA 4.050 4.050 4.271 -0.221 RESID 10 (L): H 8.570 8.570 7.961 0.609 RESID 11 (G): H 7.990 7.990 8.469 -0.478 RESID 12 (A): HA 4.300 4.300 4.048 0.252 RESID 12 (A): H 7.860 7.860 7.986 -0.126 RESID 13 (L): HA 4.070 4.070 4.025 0.045 RESID 13 (L): H 8.280 8.280 7.807 0.473 RESID 14 (K): HA 3.860 3.860 4.047 -0.187 RESID 14 (K): H 8.340 8.340 8.039 0.301 RESID 15 (N): HA 4.490 4.490 4.666 -0.176 RESID 15 (N): H 7.720 7.720 8.301 -0.581 RESID 16 (L): HA 4.190 4.190 4.395 -0.205 RESID 16 (L): H 7.970 7.970 7.549 0.421 RESID 17 (I): HA 3.940 3.940 4.053 -0.113 RESID 17 (I): H 7.840 7.840 8.177 -0.337 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.126 RESID 4 (A): ----- -0.251 ----- ----- ----- -0.101 RESID 5 (I): ----- 0.213 ----- ----- ----- -0.041 RESID 6 (L): ----- 0.098 ----- ----- ----- -0.329 RESID 7 (P): ----- 0.095 ----- ----- ----- ----- RESID 8 (L): ----- 0.164 ----- ----- ----- -0.223 RESID 9 (A): ----- 0.037 ----- ----- ----- 0.350 RESID 10 (L): ----- -0.221 ----- ----- ----- 0.609 RESID 11 (G): ----- ----- ----- ----- ----- -0.478 RESID 12 (A): ----- 0.252 ----- ----- ----- -0.126 RESID 13 (L): ----- 0.045 ----- ----- ----- 0.473 RESID 14 (K): ----- -0.187 ----- ----- ----- 0.301 RESID 15 (N): ----- -0.176 ----- ----- ----- -0.581 RESID 16 (L): ----- -0.205 ----- ----- ----- 0.421 RESID 17 (I): ----- -0.113 ----- ----- ----- -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: 0.167 ppm Count: 18 Average Difference: -0.020 +/- 0.171 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: 57.516 ppm Count: 1 Average Difference: 57.516 +/- 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: 0.358 ppm Count: 15 Average Difference: 0.028 +/- 0.369 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.315 0.305 RESID 2 (F): CA 4.620 4.620 60.609 -55.989 RESID 2 (F): H 8.340 8.340 6.979 1.361 RESID 3 (G): H 8.350 8.350 8.327 0.023 RESID 4 (A): HA 4.380 4.380 4.626 -0.246 RESID 4 (A): H 8.100 8.100 8.143 -0.043 RESID 5 (I): HA 4.080 4.080 3.837 0.243 RESID 5 (I): H 7.920 7.920 7.628 0.291 RESID 6 (L): HA 4.250 4.250 4.267 -0.017 RESID 6 (L): H 8.190 8.190 8.376 -0.186 RESID 7 (P): HA 4.280 4.280 4.224 0.056 RESID 8 (L): HA 4.190 4.190 3.980 0.210 RESID 8 (L): H 7.110 7.110 7.704 -0.594 RESID 9 (A): HA 4.060 4.060 4.046 0.014 RESID 9 (A): H 8.430 8.430 7.659 0.771 RESID 10 (L): HA 4.050 4.050 4.032 0.018 RESID 10 (L): H 8.570 8.570 8.176 0.394 RESID 11 (G): H 7.990 7.990 8.084 -0.094 RESID 12 (A): HA 4.300 4.300 4.058 0.242 RESID 12 (A): H 7.860 7.860 7.947 -0.087 RESID 13 (L): HA 4.070 4.070 4.052 0.018 RESID 13 (L): H 8.280 8.280 8.222 0.058 RESID 14 (K): HA 3.860 3.860 3.970 -0.110 RESID 14 (K): H 8.340 8.340 7.809 0.531 RESID 15 (N): HA 4.490 4.490 4.695 -0.205 RESID 15 (N): H 7.720 7.720 7.970 -0.250 RESID 16 (L): HA 4.190 4.190 4.367 -0.177 RESID 16 (L): H 7.970 7.970 7.995 -0.025 RESID 17 (I): HA 3.940 3.940 4.134 -0.194 RESID 17 (I): H 7.840 7.840 7.695 0.145 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.023 RESID 4 (A): ----- -0.246 ----- ----- ----- -0.043 RESID 5 (I): ----- 0.243 ----- ----- ----- 0.291 RESID 6 (L): ----- -0.017 ----- ----- ----- -0.186 RESID 7 (P): ----- 0.056 ----- ----- ----- ----- RESID 8 (L): ----- 0.210 ----- ----- ----- -0.594 RESID 9 (A): ----- 0.014 ----- ----- ----- 0.771 RESID 10 (L): ----- 0.018 ----- ----- ----- 0.394 RESID 11 (G): ----- ----- ----- ----- ----- -0.094 RESID 12 (A): ----- 0.242 ----- ----- ----- -0.087 RESID 13 (L): ----- 0.018 ----- ----- ----- 0.058 RESID 14 (K): ----- -0.110 ----- ----- ----- 0.531 RESID 15 (N): ----- -0.205 ----- ----- ----- -0.250 RESID 16 (L): ----- -0.177 ----- ----- ----- -0.025 RESID 17 (I): ----- -0.194 ----- ----- ----- 0.145 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: 18 Average Difference: -0.044 +/- 0.177 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: 55.989 ppm Count: 1 Average Difference: 55.989 +/- 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: 15 Average Difference: -0.153 +/- 0.471 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.393 0.227 RESID 2 (F): CA 4.620 4.620 60.161 -55.541 RESID 2 (F): H 8.340 8.340 7.219 1.121 RESID 3 (G): H 8.350 8.350 8.286 0.064 RESID 4 (A): HA 4.380 4.380 4.637 -0.257 RESID 4 (A): H 8.100 8.100 8.137 -0.037 RESID 5 (I): HA 4.080 4.080 4.013 0.067 RESID 5 (I): H 7.920 7.920 7.474 0.446 RESID 6 (L): HA 4.250 4.250 4.387 -0.137 RESID 6 (L): H 8.190 8.190 8.369 -0.179 RESID 7 (P): HA 4.280 4.280 4.341 -0.061 RESID 8 (L): HA 4.190 4.190 4.146 0.044 RESID 8 (L): H 7.110 7.110 7.559 -0.449 RESID 9 (A): HA 4.060 4.060 4.233 -0.173 RESID 9 (A): H 8.430 8.430 7.418 1.012 RESID 10 (L): HA 4.050 4.050 4.019 0.031 RESID 10 (L): H 8.570 8.570 8.500 0.070 RESID 11 (G): H 7.990 7.990 8.021 -0.031 RESID 12 (A): HA 4.300 4.300 4.122 0.178 RESID 12 (A): H 7.860 7.860 7.380 0.480 RESID 13 (L): HA 4.070 4.070 4.003 0.067 RESID 13 (L): H 8.280 8.280 8.152 0.128 RESID 14 (K): HA 3.860 3.860 4.082 -0.222 RESID 14 (K): H 8.340 8.340 8.053 0.287 RESID 15 (N): HA 4.490 4.490 4.648 -0.158 RESID 15 (N): H 7.720 7.720 7.965 -0.245 RESID 16 (L): HA 4.190 4.190 4.451 -0.261 RESID 16 (L): H 7.970 7.970 7.727 0.243 RESID 17 (I): HA 3.940 3.940 3.956 -0.016 RESID 17 (I): H 7.840 7.840 8.328 -0.488 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.064 RESID 4 (A): ----- -0.257 ----- ----- ----- -0.037 RESID 5 (I): ----- 0.067 ----- ----- ----- 0.446 RESID 6 (L): ----- -0.137 ----- ----- ----- -0.179 RESID 7 (P): ----- -0.061 ----- ----- ----- ----- RESID 8 (L): ----- 0.044 ----- ----- ----- -0.449 RESID 9 (A): ----- -0.173 ----- ----- ----- 1.012 RESID 10 (L): ----- 0.031 ----- ----- ----- 0.070 RESID 11 (G): ----- ----- ----- ----- ----- -0.031 RESID 12 (A): ----- 0.178 ----- ----- ----- 0.480 RESID 13 (L): ----- 0.067 ----- ----- ----- 0.128 RESID 14 (K): ----- -0.222 ----- ----- ----- 0.287 RESID 15 (N): ----- -0.158 ----- ----- ----- -0.245 RESID 16 (L): ----- -0.261 ----- ----- ----- 0.243 RESID 17 (I): ----- -0.016 ----- ----- ----- -0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 18 Average Difference: -0.005 +/- 0.177 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: 55.541 ppm Count: 1 Average Difference: 55.541 +/- 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: 0.477 ppm Count: 15 Average Difference: -0.161 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.586 0.034 RESID 2 (F): CA 4.620 4.620 59.420 -54.800 RESID 2 (F): H 8.340 8.340 7.268 1.072 RESID 3 (G): H 8.350 8.350 8.346 0.004 RESID 4 (A): HA 4.380 4.380 4.613 -0.233 RESID 4 (A): H 8.100 8.100 7.853 0.247 RESID 5 (I): HA 4.080 4.080 3.793 0.287 RESID 5 (I): H 7.920 7.920 7.753 0.167 RESID 6 (L): HA 4.250 4.250 4.385 -0.135 RESID 6 (L): H 8.190 8.190 7.433 0.757 RESID 7 (P): HA 4.280 4.280 4.190 0.090 RESID 8 (L): HA 4.190 4.190 4.015 0.175 RESID 8 (L): H 7.110 7.110 7.797 -0.687 RESID 9 (A): HA 4.060 4.060 4.038 0.022 RESID 9 (A): H 8.430 8.430 7.429 1.001 RESID 10 (L): HA 4.050 4.050 3.974 0.076 RESID 10 (L): H 8.570 8.570 8.059 0.511 RESID 11 (G): H 7.990 7.990 7.764 0.226 RESID 12 (A): HA 4.300 4.300 4.025 0.275 RESID 12 (A): H 7.860 7.860 7.874 -0.014 RESID 13 (L): HA 4.070 4.070 4.018 0.052 RESID 13 (L): H 8.280 8.280 7.870 0.410 RESID 14 (K): HA 3.860 3.860 3.923 -0.063 RESID 14 (K): H 8.340 8.340 7.854 0.486 RESID 15 (N): HA 4.490 4.490 4.589 -0.099 RESID 15 (N): H 7.720 7.720 8.042 -0.322 RESID 16 (L): HA 4.190 4.190 4.454 -0.264 RESID 16 (L): H 7.970 7.970 7.827 0.143 RESID 17 (I): HA 3.940 3.940 3.918 0.022 RESID 17 (I): H 7.840 7.840 7.886 -0.046 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.004 RESID 4 (A): ----- -0.233 ----- ----- ----- 0.247 RESID 5 (I): ----- 0.287 ----- ----- ----- 0.167 RESID 6 (L): ----- -0.135 ----- ----- ----- 0.757 RESID 7 (P): ----- 0.090 ----- ----- ----- ----- RESID 8 (L): ----- 0.175 ----- ----- ----- -0.687 RESID 9 (A): ----- 0.022 ----- ----- ----- 1.001 RESID 10 (L): ----- 0.076 ----- ----- ----- 0.511 RESID 11 (G): ----- ----- ----- ----- ----- 0.226 RESID 12 (A): ----- 0.275 ----- ----- ----- -0.014 RESID 13 (L): ----- 0.052 ----- ----- ----- 0.410 RESID 14 (K): ----- -0.063 ----- ----- ----- 0.486 RESID 15 (N): ----- -0.099 ----- ----- ----- -0.322 RESID 16 (L): ----- -0.264 ----- ----- ----- 0.143 RESID 17 (I): ----- 0.022 ----- ----- ----- -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 18 Average Difference: -0.039 +/- 0.156 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: 54.800 ppm Count: 1 Average Difference: 54.800 +/- 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: 0.525 ppm Count: 15 Average Difference: -0.264 +/- 0.469 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.620 4.620 4.303 0.317 RESID 2 (F): CA 4.620 4.620 60.938 -56.318 RESID 2 (F): H 8.340 8.340 7.333 1.007 RESID 3 (G): H 8.350 8.350 8.340 0.010 RESID 4 (A): HA 4.380 4.380 4.618 -0.238 RESID 4 (A): H 8.100 8.100 8.270 -0.170 RESID 5 (I): HA 4.080 4.080 4.051 0.029 RESID 5 (I): H 7.920 7.920 7.640 0.280 RESID 6 (L): HA 4.250 4.250 4.169 0.081 RESID 6 (L): H 8.190 8.190 8.958 -0.768 RESID 7 (P): HA 4.280 4.280 4.252 0.028 RESID 8 (L): HA 4.190 4.190 4.014 0.176 RESID 8 (L): H 7.110 7.110 7.321 -0.211 RESID 9 (A): HA 4.060 4.060 3.992 0.068 RESID 9 (A): H 8.430 8.430 8.185 0.245 RESID 10 (L): HA 4.050 4.050 4.060 -0.010 RESID 10 (L): H 8.570 8.570 7.865 0.705 RESID 11 (G): H 7.990 7.990 8.334 -0.344 RESID 12 (A): HA 4.300 4.300 4.022 0.278 RESID 12 (A): H 7.860 7.860 7.892 -0.032 RESID 13 (L): HA 4.070 4.070 4.040 0.030 RESID 13 (L): H 8.280 8.280 8.178 0.102 RESID 14 (K): HA 3.860 3.860 4.070 -0.210 RESID 14 (K): H 8.340 8.340 8.234 0.106 RESID 15 (N): HA 4.490 4.490 4.631 -0.141 RESID 15 (N): H 7.720 7.720 7.879 -0.159 RESID 16 (L): HA 4.190 4.190 4.405 -0.215 RESID 16 (L): H 7.970 7.970 7.511 0.459 RESID 17 (I): HA 3.940 3.940 3.907 0.033 RESID 17 (I): H 7.840 7.840 7.790 0.050 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.010 RESID 4 (A): ----- -0.238 ----- ----- ----- -0.170 RESID 5 (I): ----- 0.029 ----- ----- ----- 0.280 RESID 6 (L): ----- 0.081 ----- ----- ----- -0.768 RESID 7 (P): ----- 0.028 ----- ----- ----- ----- RESID 8 (L): ----- 0.176 ----- ----- ----- -0.211 RESID 9 (A): ----- 0.068 ----- ----- ----- 0.245 RESID 10 (L): ----- -0.010 ----- ----- ----- 0.705 RESID 11 (G): ----- ----- ----- ----- ----- -0.344 RESID 12 (A): ----- 0.278 ----- ----- ----- -0.032 RESID 13 (L): ----- 0.030 ----- ----- ----- 0.102 RESID 14 (K): ----- -0.210 ----- ----- ----- 0.106 RESID 15 (N): ----- -0.141 ----- ----- ----- -0.159 RESID 16 (L): ----- -0.215 ----- ----- ----- 0.459 RESID 17 (I): ----- 0.033 ----- ----- ----- 0.050 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: 18 Average Difference: -0.041 +/- 0.162 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: 56.318 ppm Count: 1 Average Difference: 56.318 +/- 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: 0.424 ppm Count: 15 Average Difference: -0.085 +/- 0.430 ppm