For BMRB entry 25478: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.417 -0.047 RESID 2 (S): H 8.720 8.720 8.521 0.199 RESID 3 (K): HA 4.300 4.300 4.170 0.130 RESID 3 (K): H 8.100 8.100 8.519 -0.419 RESID 4 (D): HA 4.680 4.680 4.391 0.289 RESID 4 (D): H 8.190 8.190 8.392 -0.202 RESID 5 (L): HA 4.070 4.070 4.263 -0.193 RESID 5 (L): H 8.290 8.290 7.490 0.800 RESID 6 (R): HA 3.920 3.920 4.009 -0.089 RESID 6 (R): H 7.990 7.990 7.750 0.240 RESID 7 (H): HA 4.450 4.450 4.537 -0.087 RESID 7 (H): H 7.720 7.720 7.669 0.051 RESID 8 (A): HA 4.180 4.180 4.257 -0.077 RESID 8 (A): H 8.040 8.040 7.985 0.055 RESID 9 (F): HA 4.310 4.310 4.294 0.016 RESID 9 (F): H 8.170 8.170 7.487 0.682 RESID 13 (F): HA 4.710 4.710 4.585 0.125 RESID 13 (F): H 7.630 7.630 7.447 0.183 RESID 14 (P): HA 4.450 4.450 4.347 0.103 RESID 15 (S): HA 4.430 4.430 4.335 0.095 RESID 15 (S): H 8.240 8.240 8.377 -0.137 RESID 16 (S): HA 4.400 4.400 4.319 0.081 RESID 16 (S): H 8.160 8.160 7.806 0.354 N HA C CA CB H RESID 3 (K): ----- 0.130 ----- ----- ----- -0.419 RESID 4 (D): ----- 0.289 ----- ----- ----- -0.202 RESID 5 (L): ----- -0.193 ----- ----- ----- 0.800 RESID 6 (R): ----- -0.089 ----- ----- ----- 0.240 RESID 7 (H): ----- -0.087 ----- ----- ----- 0.051 RESID 8 (A): ----- -0.077 ----- ----- ----- 0.055 RESID 9 (F): ----- 0.016 ----- ----- ----- 0.682 RESID 13 (F): ----- 0.125 ----- ----- ----- 0.183 RESID 14 (P): ----- 0.103 ----- ----- ----- ----- RESID 15 (S): ----- 0.095 ----- ----- ----- -0.137 RESID 16 (S): ----- 0.081 ----- ----- ----- 0.354 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 12 Average Difference: -0.029 +/- 0.133 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: 0.382 ppm Count: 11 Average Difference: -0.164 +/- 0.361 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.367 0.003 RESID 2 (S): H 8.720 8.720 8.353 0.367 RESID 3 (K): HA 4.300 4.300 4.158 0.142 RESID 3 (K): H 8.100 8.100 8.262 -0.162 RESID 4 (D): HA 4.680 4.680 4.531 0.149 RESID 4 (D): H 8.190 8.190 8.406 -0.216 RESID 5 (L): HA 4.070 4.070 4.223 -0.153 RESID 5 (L): H 8.290 8.290 7.523 0.767 RESID 6 (R): HA 3.920 3.920 3.919 0.001 RESID 6 (R): H 7.990 7.990 7.534 0.456 RESID 7 (H): HA 4.450 4.450 4.521 -0.071 RESID 7 (H): H 7.720 7.720 7.716 0.004 RESID 8 (A): HA 4.180 4.180 4.256 -0.076 RESID 8 (A): H 8.040 8.040 7.994 0.046 RESID 9 (F): HA 4.310 4.310 4.306 0.004 RESID 9 (F): H 8.170 8.170 7.509 0.661 RESID 13 (F): HA 4.710 4.710 4.568 0.142 RESID 13 (F): H 7.630 7.630 7.797 -0.167 RESID 14 (P): HA 4.450 4.450 4.336 0.114 RESID 15 (S): HA 4.430 4.430 4.379 0.051 RESID 15 (S): H 8.240 8.240 8.341 -0.101 RESID 16 (S): HA 4.400 4.400 4.331 0.069 RESID 16 (S): H 8.160 8.160 7.746 0.414 N HA C CA CB H RESID 3 (K): ----- 0.142 ----- ----- ----- -0.162 RESID 4 (D): ----- 0.149 ----- ----- ----- -0.216 RESID 5 (L): ----- -0.153 ----- ----- ----- 0.767 RESID 6 (R): ----- 0.001 ----- ----- ----- 0.456 RESID 7 (H): ----- -0.071 ----- ----- ----- 0.004 RESID 8 (A): ----- -0.076 ----- ----- ----- 0.046 RESID 9 (F): ----- 0.004 ----- ----- ----- 0.661 RESID 13 (F): ----- 0.142 ----- ----- ----- -0.167 RESID 14 (P): ----- 0.114 ----- ----- ----- ----- RESID 15 (S): ----- 0.051 ----- ----- ----- -0.101 RESID 16 (S): ----- 0.069 ----- ----- ----- 0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.099 ppm Count: 12 Average Difference: -0.031 +/- 0.098 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 11 Average Difference: -0.188 +/- 0.355 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.345 0.025 RESID 2 (S): H 8.720 8.720 8.668 0.052 RESID 3 (K): HA 4.300 4.300 4.169 0.131 RESID 3 (K): H 8.100 8.100 8.211 -0.111 RESID 4 (D): HA 4.680 4.680 4.489 0.191 RESID 4 (D): H 8.190 8.190 8.272 -0.082 RESID 5 (L): HA 4.070 4.070 4.182 -0.112 RESID 5 (L): H 8.290 8.290 7.466 0.824 RESID 6 (R): HA 3.920 3.920 4.153 -0.233 RESID 6 (R): H 7.990 7.990 7.754 0.236 RESID 7 (H): HA 4.450 4.450 4.488 -0.038 RESID 7 (H): H 7.720 7.720 7.879 -0.159 RESID 8 (A): HA 4.180 4.180 4.215 -0.035 RESID 8 (A): H 8.040 8.040 8.052 -0.012 RESID 9 (F): HA 4.310 4.310 4.291 0.019 RESID 9 (F): H 8.170 8.170 7.478 0.692 RESID 13 (F): HA 4.710 4.710 4.686 0.024 RESID 13 (F): H 7.630 7.630 8.011 -0.381 RESID 14 (P): HA 4.450 4.450 4.430 0.020 RESID 15 (S): HA 4.430 4.430 4.318 0.112 RESID 15 (S): H 8.240 8.240 8.460 -0.220 RESID 16 (S): HA 4.400 4.400 4.319 0.081 RESID 16 (S): H 8.160 8.160 7.887 0.273 N HA C CA CB H RESID 3 (K): ----- 0.131 ----- ----- ----- -0.111 RESID 4 (D): ----- 0.191 ----- ----- ----- -0.082 RESID 5 (L): ----- -0.112 ----- ----- ----- 0.824 RESID 6 (R): ----- -0.233 ----- ----- ----- 0.236 RESID 7 (H): ----- -0.038 ----- ----- ----- -0.159 RESID 8 (A): ----- -0.035 ----- ----- ----- -0.012 RESID 9 (F): ----- 0.019 ----- ----- ----- 0.692 RESID 13 (F): ----- 0.024 ----- ----- ----- -0.381 RESID 14 (P): ----- 0.020 ----- ----- ----- ----- RESID 15 (S): ----- 0.112 ----- ----- ----- -0.220 RESID 16 (S): ----- 0.081 ----- ----- ----- 0.273 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.110 ppm Count: 12 Average Difference: -0.015 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 11 Average Difference: -0.101 +/- 0.376 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.537 -0.167 RESID 2 (S): H 8.720 8.720 8.566 0.154 RESID 3 (K): HA 4.300 4.300 4.267 0.033 RESID 3 (K): H 8.100 8.100 8.174 -0.074 RESID 4 (D): HA 4.680 4.680 4.606 0.074 RESID 4 (D): H 8.190 8.190 8.461 -0.271 RESID 5 (L): HA 4.070 4.070 4.259 -0.189 RESID 5 (L): H 8.290 8.290 7.602 0.688 RESID 6 (R): HA 3.920 3.920 4.135 -0.215 RESID 6 (R): H 7.990 7.990 7.878 0.112 RESID 7 (H): HA 4.450 4.450 4.508 -0.058 RESID 7 (H): H 7.720 7.720 7.827 -0.107 RESID 8 (A): HA 4.180 4.180 4.240 -0.060 RESID 8 (A): H 8.040 8.040 8.108 -0.068 RESID 9 (F): HA 4.310 4.310 4.326 -0.016 RESID 9 (F): H 8.170 8.170 7.568 0.602 RESID 13 (F): HA 4.710 4.710 4.734 -0.024 RESID 13 (F): H 7.630 7.630 8.041 -0.411 RESID 14 (P): HA 4.450 4.450 4.345 0.105 RESID 15 (S): HA 4.430 4.430 4.354 0.076 RESID 15 (S): H 8.240 8.240 8.689 -0.449 RESID 16 (S): HA 4.400 4.400 4.379 0.021 RESID 16 (S): H 8.160 8.160 7.849 0.311 N HA C CA CB H RESID 3 (K): ----- 0.033 ----- ----- ----- -0.074 RESID 4 (D): ----- 0.074 ----- ----- ----- -0.271 RESID 5 (L): ----- -0.189 ----- ----- ----- 0.688 RESID 6 (R): ----- -0.215 ----- ----- ----- 0.112 RESID 7 (H): ----- -0.058 ----- ----- ----- -0.107 RESID 8 (A): ----- -0.060 ----- ----- ----- -0.068 RESID 9 (F): ----- -0.016 ----- ----- ----- 0.602 RESID 13 (F): ----- -0.024 ----- ----- ----- -0.411 RESID 14 (P): ----- 0.105 ----- ----- ----- ----- RESID 15 (S): ----- 0.076 ----- ----- ----- -0.449 RESID 16 (S): ----- 0.021 ----- ----- ----- 0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 12 Average Difference: 0.035 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 11 Average Difference: -0.044 +/- 0.376 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.462 -0.092 RESID 2 (S): H 8.720 8.720 8.536 0.184 RESID 3 (K): HA 4.300 4.300 4.230 0.070 RESID 3 (K): H 8.100 8.100 8.267 -0.167 RESID 4 (D): HA 4.680 4.680 4.570 0.110 RESID 4 (D): H 8.190 8.190 8.321 -0.131 RESID 5 (L): HA 4.070 4.070 4.232 -0.162 RESID 5 (L): H 8.290 8.290 7.582 0.708 RESID 6 (R): HA 3.920 3.920 4.130 -0.210 RESID 6 (R): H 7.990 7.990 7.614 0.376 RESID 7 (H): HA 4.450 4.450 4.515 -0.065 RESID 7 (H): H 7.720 7.720 7.756 -0.036 RESID 8 (A): HA 4.180 4.180 4.249 -0.069 RESID 8 (A): H 8.040 8.040 7.962 0.078 RESID 9 (F): HA 4.310 4.310 4.295 0.015 RESID 9 (F): H 8.170 8.170 7.451 0.719 RESID 13 (F): HA 4.710 4.710 4.706 0.004 RESID 13 (F): H 7.630 7.630 7.599 0.031 RESID 14 (P): HA 4.450 4.450 4.393 0.057 RESID 15 (S): HA 4.430 4.430 4.397 0.033 RESID 15 (S): H 8.240 8.240 8.335 -0.095 RESID 16 (S): HA 4.400 4.400 4.387 0.013 RESID 16 (S): H 8.160 8.160 7.859 0.301 N HA C CA CB H RESID 3 (K): ----- 0.070 ----- ----- ----- -0.167 RESID 4 (D): ----- 0.110 ----- ----- ----- -0.131 RESID 5 (L): ----- -0.162 ----- ----- ----- 0.708 RESID 6 (R): ----- -0.210 ----- ----- ----- 0.376 RESID 7 (H): ----- -0.065 ----- ----- ----- -0.036 RESID 8 (A): ----- -0.069 ----- ----- ----- 0.078 RESID 9 (F): ----- 0.015 ----- ----- ----- 0.719 RESID 13 (F): ----- 0.004 ----- ----- ----- 0.031 RESID 14 (P): ----- 0.057 ----- ----- ----- ----- RESID 15 (S): ----- 0.033 ----- ----- ----- -0.095 RESID 16 (S): ----- 0.013 ----- ----- ----- 0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.095 ppm Count: 12 Average Difference: 0.025 +/- 0.096 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 11 Average Difference: -0.179 +/- 0.315 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.388 -0.018 RESID 2 (S): H 8.720 8.720 8.658 0.062 RESID 3 (K): HA 4.300 4.300 4.209 0.091 RESID 3 (K): H 8.100 8.100 8.457 -0.357 RESID 4 (D): HA 4.680 4.680 4.563 0.117 RESID 4 (D): H 8.190 8.190 8.244 -0.054 RESID 5 (L): HA 4.070 4.070 4.232 -0.162 RESID 5 (L): H 8.290 8.290 7.504 0.786 RESID 6 (R): HA 3.920 3.920 4.080 -0.160 RESID 6 (R): H 7.990 7.990 7.729 0.261 RESID 7 (H): HA 4.450 4.450 4.494 -0.044 RESID 7 (H): H 7.720 7.720 7.710 0.010 RESID 8 (A): HA 4.180 4.180 4.190 -0.010 RESID 8 (A): H 8.040 8.040 8.025 0.015 RESID 9 (F): HA 4.310 4.310 4.265 0.045 RESID 9 (F): H 8.170 8.170 7.477 0.693 RESID 13 (F): HA 4.710 4.710 4.746 -0.036 RESID 13 (F): H 7.630 7.630 7.946 -0.316 RESID 14 (P): HA 4.450 4.450 4.374 0.076 RESID 15 (S): HA 4.430 4.430 4.331 0.099 RESID 15 (S): H 8.240 8.240 8.569 -0.329 RESID 16 (S): HA 4.400 4.400 4.325 0.075 RESID 16 (S): H 8.160 8.160 7.844 0.316 N HA C CA CB H RESID 3 (K): ----- 0.091 ----- ----- ----- -0.357 RESID 4 (D): ----- 0.117 ----- ----- ----- -0.054 RESID 5 (L): ----- -0.162 ----- ----- ----- 0.786 RESID 6 (R): ----- -0.160 ----- ----- ----- 0.261 RESID 7 (H): ----- -0.044 ----- ----- ----- 0.010 RESID 8 (A): ----- -0.010 ----- ----- ----- 0.015 RESID 9 (F): ----- 0.045 ----- ----- ----- 0.693 RESID 13 (F): ----- -0.036 ----- ----- ----- -0.316 RESID 14 (P): ----- 0.076 ----- ----- ----- ----- RESID 15 (S): ----- 0.099 ----- ----- ----- -0.329 RESID 16 (S): ----- 0.075 ----- ----- ----- 0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 12 Average Difference: -0.006 +/- 0.096 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: 0.382 ppm Count: 11 Average Difference: -0.099 +/- 0.387 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.340 0.030 RESID 2 (S): H 8.720 8.720 8.594 0.126 RESID 3 (K): HA 4.300 4.300 4.283 0.017 RESID 3 (K): H 8.100 8.100 8.305 -0.205 RESID 4 (D): HA 4.680 4.680 4.490 0.190 RESID 4 (D): H 8.190 8.190 8.422 -0.232 RESID 5 (L): HA 4.070 4.070 4.239 -0.169 RESID 5 (L): H 8.290 8.290 7.539 0.751 RESID 6 (R): HA 3.920 3.920 4.007 -0.087 RESID 6 (R): H 7.990 7.990 7.707 0.283 RESID 7 (H): HA 4.450 4.450 4.504 -0.054 RESID 7 (H): H 7.720 7.720 7.803 -0.083 RESID 8 (A): HA 4.180 4.180 4.205 -0.025 RESID 8 (A): H 8.040 8.040 7.999 0.041 RESID 9 (F): HA 4.310 4.310 4.225 0.085 RESID 9 (F): H 8.170 8.170 7.390 0.780 RESID 13 (F): HA 4.710 4.710 4.617 0.093 RESID 13 (F): H 7.630 7.630 7.495 0.135 RESID 14 (P): HA 4.450 4.450 4.351 0.099 RESID 15 (S): HA 4.430 4.430 4.327 0.103 RESID 15 (S): H 8.240 8.240 8.505 -0.265 RESID 16 (S): HA 4.400 4.400 4.413 -0.013 RESID 16 (S): H 8.160 8.160 7.761 0.399 N HA C CA CB H RESID 3 (K): ----- 0.017 ----- ----- ----- -0.205 RESID 4 (D): ----- 0.190 ----- ----- ----- -0.232 RESID 5 (L): ----- -0.169 ----- ----- ----- 0.751 RESID 6 (R): ----- -0.087 ----- ----- ----- 0.283 RESID 7 (H): ----- -0.054 ----- ----- ----- -0.083 RESID 8 (A): ----- -0.025 ----- ----- ----- 0.041 RESID 9 (F): ----- 0.085 ----- ----- ----- 0.780 RESID 13 (F): ----- 0.093 ----- ----- ----- 0.135 RESID 14 (P): ----- 0.099 ----- ----- ----- ----- RESID 15 (S): ----- 0.103 ----- ----- ----- -0.265 RESID 16 (S): ----- -0.013 ----- ----- ----- 0.399 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 12 Average Difference: -0.022 +/- 0.099 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: 0.384 ppm Count: 11 Average Difference: -0.157 +/- 0.367 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.335 0.035 RESID 2 (S): H 8.720 8.720 8.653 0.067 RESID 3 (K): HA 4.300 4.300 4.223 0.077 RESID 3 (K): H 8.100 8.100 8.222 -0.122 RESID 4 (D): HA 4.680 4.680 4.493 0.187 RESID 4 (D): H 8.190 8.190 8.283 -0.093 RESID 5 (L): HA 4.070 4.070 4.222 -0.152 RESID 5 (L): H 8.290 8.290 7.372 0.918 RESID 6 (R): HA 3.920 3.920 4.117 -0.197 RESID 6 (R): H 7.990 7.990 7.715 0.275 RESID 7 (H): HA 4.450 4.450 4.492 -0.042 RESID 7 (H): H 7.720 7.720 7.774 -0.054 RESID 8 (A): HA 4.180 4.180 4.231 -0.051 RESID 8 (A): H 8.040 8.040 7.975 0.065 RESID 9 (F): HA 4.310 4.310 4.318 -0.008 RESID 9 (F): H 8.170 8.170 7.431 0.739 RESID 13 (F): HA 4.710 4.710 4.659 0.051 RESID 13 (F): H 7.630 7.630 7.587 0.043 RESID 14 (P): HA 4.450 4.450 4.419 0.031 RESID 15 (S): HA 4.430 4.430 4.423 0.007 RESID 15 (S): H 8.240 8.240 8.425 -0.185 RESID 16 (S): HA 4.400 4.400 4.358 0.042 RESID 16 (S): H 8.160 8.160 7.807 0.353 N HA C CA CB H RESID 3 (K): ----- 0.077 ----- ----- ----- -0.122 RESID 4 (D): ----- 0.187 ----- ----- ----- -0.093 RESID 5 (L): ----- -0.152 ----- ----- ----- 0.918 RESID 6 (R): ----- -0.197 ----- ----- ----- 0.275 RESID 7 (H): ----- -0.042 ----- ----- ----- -0.054 RESID 8 (A): ----- -0.051 ----- ----- ----- 0.065 RESID 9 (F): ----- -0.008 ----- ----- ----- 0.739 RESID 13 (F): ----- 0.051 ----- ----- ----- 0.043 RESID 14 (P): ----- 0.031 ----- ----- ----- ----- RESID 15 (S): ----- 0.007 ----- ----- ----- -0.185 RESID 16 (S): ----- 0.042 ----- ----- ----- 0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 12 Average Difference: 0.002 +/- 0.102 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 11 Average Difference: -0.182 +/- 0.360 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.519 -0.149 RESID 2 (S): H 8.720 8.720 8.650 0.070 RESID 3 (K): HA 4.300 4.300 4.302 -0.002 RESID 3 (K): H 8.100 8.100 8.146 -0.046 RESID 4 (D): HA 4.680 4.680 4.506 0.174 RESID 4 (D): H 8.190 8.190 8.456 -0.266 RESID 5 (L): HA 4.070 4.070 4.228 -0.158 RESID 5 (L): H 8.290 8.290 7.645 0.645 RESID 6 (R): HA 3.920 3.920 4.018 -0.098 RESID 6 (R): H 7.990 7.990 7.908 0.082 RESID 7 (H): HA 4.450 4.450 4.505 -0.055 RESID 7 (H): H 7.720 7.720 7.808 -0.088 RESID 8 (A): HA 4.180 4.180 4.248 -0.068 RESID 8 (A): H 8.040 8.040 8.025 0.015 RESID 9 (F): HA 4.310 4.310 4.300 0.010 RESID 9 (F): H 8.170 8.170 7.440 0.730 RESID 13 (F): HA 4.710 4.710 4.666 0.044 RESID 13 (F): H 7.630 7.630 7.893 -0.263 RESID 14 (P): HA 4.450 4.450 4.392 0.058 RESID 15 (S): HA 4.430 4.430 4.414 0.016 RESID 15 (S): H 8.240 8.240 8.437 -0.197 RESID 16 (S): HA 4.400 4.400 4.313 0.087 RESID 16 (S): H 8.160 8.160 7.952 0.208 N HA C CA CB H RESID 3 (K): ----- -0.002 ----- ----- ----- -0.046 RESID 4 (D): ----- 0.174 ----- ----- ----- -0.266 RESID 5 (L): ----- -0.158 ----- ----- ----- 0.645 RESID 6 (R): ----- -0.098 ----- ----- ----- 0.082 RESID 7 (H): ----- -0.055 ----- ----- ----- -0.088 RESID 8 (A): ----- -0.068 ----- ----- ----- 0.015 RESID 9 (F): ----- 0.010 ----- ----- ----- 0.730 RESID 13 (F): ----- 0.044 ----- ----- ----- -0.263 RESID 14 (P): ----- 0.058 ----- ----- ----- ----- RESID 15 (S): ----- 0.016 ----- ----- ----- -0.197 RESID 16 (S): ----- 0.087 ----- ----- ----- 0.208 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.095 ppm Count: 12 Average Difference: 0.012 +/- 0.098 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 11 Average Difference: -0.081 +/- 0.335 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.362 0.008 RESID 2 (S): H 8.720 8.720 8.467 0.253 RESID 3 (K): HA 4.300 4.300 4.254 0.046 RESID 3 (K): H 8.100 8.100 8.321 -0.221 RESID 4 (D): HA 4.680 4.680 4.577 0.103 RESID 4 (D): H 8.190 8.190 8.454 -0.264 RESID 5 (L): HA 4.070 4.070 4.248 -0.178 RESID 5 (L): H 8.290 8.290 7.605 0.685 RESID 6 (R): HA 3.920 3.920 4.108 -0.188 RESID 6 (R): H 7.990 7.990 7.698 0.292 RESID 7 (H): HA 4.450 4.450 4.515 -0.065 RESID 7 (H): H 7.720 7.720 7.856 -0.136 RESID 8 (A): HA 4.180 4.180 4.251 -0.071 RESID 8 (A): H 8.040 8.040 7.994 0.046 RESID 9 (F): HA 4.310 4.310 4.281 0.029 RESID 9 (F): H 8.170 8.170 7.459 0.711 RESID 13 (F): HA 4.710 4.710 4.694 0.016 RESID 13 (F): H 7.630 7.630 7.606 0.024 RESID 14 (P): HA 4.450 4.450 4.385 0.065 RESID 15 (S): HA 4.430 4.430 4.409 0.021 RESID 15 (S): H 8.240 8.240 8.809 -0.569 RESID 16 (S): HA 4.400 4.400 4.420 -0.020 RESID 16 (S): H 8.160 8.160 7.911 0.249 N HA C CA CB H RESID 3 (K): ----- 0.046 ----- ----- ----- -0.221 RESID 4 (D): ----- 0.103 ----- ----- ----- -0.264 RESID 5 (L): ----- -0.178 ----- ----- ----- 0.685 RESID 6 (R): ----- -0.188 ----- ----- ----- 0.292 RESID 7 (H): ----- -0.065 ----- ----- ----- -0.136 RESID 8 (A): ----- -0.071 ----- ----- ----- 0.046 RESID 9 (F): ----- 0.029 ----- ----- ----- 0.711 RESID 13 (F): ----- 0.016 ----- ----- ----- 0.024 RESID 14 (P): ----- 0.065 ----- ----- ----- ----- RESID 15 (S): ----- 0.021 ----- ----- ----- -0.569 RESID 16 (S): ----- -0.020 ----- ----- ----- 0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.089 ppm Count: 12 Average Difference: 0.020 +/- 0.091 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 11 Average Difference: -0.097 +/- 0.393 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.355 0.015 RESID 2 (S): H 8.720 8.720 8.550 0.170 RESID 3 (K): HA 4.300 4.300 4.162 0.138 RESID 3 (K): H 8.100 8.100 8.410 -0.310 RESID 4 (D): HA 4.680 4.680 4.474 0.206 RESID 4 (D): H 8.190 8.190 8.197 -0.007 RESID 5 (L): HA 4.070 4.070 4.267 -0.197 RESID 5 (L): H 8.290 8.290 7.509 0.781 RESID 6 (R): HA 3.920 3.920 3.961 -0.041 RESID 6 (R): H 7.990 7.990 7.778 0.212 RESID 7 (H): HA 4.450 4.450 4.496 -0.046 RESID 7 (H): H 7.720 7.720 7.852 -0.132 RESID 8 (A): HA 4.180 4.180 4.251 -0.071 RESID 8 (A): H 8.040 8.040 8.115 -0.075 RESID 9 (F): HA 4.310 4.310 4.266 0.044 RESID 9 (F): H 8.170 8.170 7.636 0.534 RESID 13 (F): HA 4.710 4.710 4.694 0.016 RESID 13 (F): H 7.630 7.630 7.546 0.084 RESID 14 (P): HA 4.450 4.450 4.344 0.106 RESID 15 (S): HA 4.430 4.430 4.341 0.089 RESID 15 (S): H 8.240 8.240 8.651 -0.411 RESID 16 (S): HA 4.400 4.400 4.498 -0.098 RESID 16 (S): H 8.160 8.160 7.826 0.334 N HA C CA CB H RESID 3 (K): ----- 0.138 ----- ----- ----- -0.310 RESID 4 (D): ----- 0.206 ----- ----- ----- -0.007 RESID 5 (L): ----- -0.197 ----- ----- ----- 0.781 RESID 6 (R): ----- -0.041 ----- ----- ----- 0.212 RESID 7 (H): ----- -0.046 ----- ----- ----- -0.132 RESID 8 (A): ----- -0.071 ----- ----- ----- -0.075 RESID 9 (F): ----- 0.044 ----- ----- ----- 0.534 RESID 13 (F): ----- 0.016 ----- ----- ----- 0.084 RESID 14 (P): ----- 0.106 ----- ----- ----- ----- RESID 15 (S): ----- 0.089 ----- ----- ----- -0.411 RESID 16 (S): ----- -0.098 ----- ----- ----- 0.334 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.108 ppm Count: 12 Average Difference: -0.013 +/- 0.112 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: 0.354 ppm Count: 11 Average Difference: -0.107 +/- 0.354 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.373 -0.003 RESID 2 (S): H 8.720 8.720 8.557 0.163 RESID 3 (K): HA 4.300 4.300 4.207 0.093 RESID 3 (K): H 8.100 8.100 8.323 -0.223 RESID 4 (D): HA 4.680 4.680 4.567 0.113 RESID 4 (D): H 8.190 8.190 8.314 -0.124 RESID 5 (L): HA 4.070 4.070 4.225 -0.155 RESID 5 (L): H 8.290 8.290 7.520 0.770 RESID 6 (R): HA 3.920 3.920 4.050 -0.130 RESID 6 (R): H 7.990 7.990 7.806 0.184 RESID 7 (H): HA 4.450 4.450 4.505 -0.055 RESID 7 (H): H 7.720 7.720 7.863 -0.143 RESID 8 (A): HA 4.180 4.180 4.201 -0.021 RESID 8 (A): H 8.040 8.040 8.113 -0.073 RESID 9 (F): HA 4.310 4.310 4.266 0.044 RESID 9 (F): H 8.170 8.170 7.440 0.730 RESID 13 (F): HA 4.710 4.710 4.680 0.030 RESID 13 (F): H 7.630 7.630 8.009 -0.379 RESID 14 (P): HA 4.450 4.450 4.359 0.091 RESID 15 (S): HA 4.430 4.430 4.321 0.109 RESID 15 (S): H 8.240 8.240 8.543 -0.303 RESID 16 (S): HA 4.400 4.400 4.510 -0.110 RESID 16 (S): H 8.160 8.160 7.766 0.394 N HA C CA CB H RESID 3 (K): ----- 0.093 ----- ----- ----- -0.223 RESID 4 (D): ----- 0.113 ----- ----- ----- -0.124 RESID 5 (L): ----- -0.155 ----- ----- ----- 0.770 RESID 6 (R): ----- -0.130 ----- ----- ----- 0.184 RESID 7 (H): ----- -0.055 ----- ----- ----- -0.143 RESID 8 (A): ----- -0.021 ----- ----- ----- -0.073 RESID 9 (F): ----- 0.044 ----- ----- ----- 0.730 RESID 13 (F): ----- 0.030 ----- ----- ----- -0.379 RESID 14 (P): ----- 0.091 ----- ----- ----- ----- RESID 15 (S): ----- 0.109 ----- ----- ----- -0.303 RESID 16 (S): ----- -0.110 ----- ----- ----- 0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 12 Average Difference: -0.000 +/- 0.096 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 11 Average Difference: -0.090 +/- 0.397 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.497 -0.127 RESID 2 (S): H 8.720 8.720 8.530 0.190 RESID 3 (K): HA 4.300 4.300 4.163 0.137 RESID 3 (K): H 8.100 8.100 8.178 -0.078 RESID 4 (D): HA 4.680 4.680 4.529 0.151 RESID 4 (D): H 8.190 8.190 8.216 -0.026 RESID 5 (L): HA 4.070 4.070 4.268 -0.198 RESID 5 (L): H 8.290 8.290 7.528 0.762 RESID 6 (R): HA 3.920 3.920 3.919 0.001 RESID 6 (R): H 7.990 7.990 7.682 0.308 RESID 7 (H): HA 4.450 4.450 4.491 -0.041 RESID 7 (H): H 7.720 7.720 7.819 -0.099 RESID 8 (A): HA 4.180 4.180 4.253 -0.073 RESID 8 (A): H 8.040 8.040 8.021 0.019 RESID 9 (F): HA 4.310 4.310 4.309 0.001 RESID 9 (F): H 8.170 8.170 7.510 0.660 RESID 13 (F): HA 4.710 4.710 4.658 0.052 RESID 13 (F): H 7.630 7.630 7.891 -0.261 RESID 14 (P): HA 4.450 4.450 4.349 0.101 RESID 15 (S): HA 4.430 4.430 4.359 0.071 RESID 15 (S): H 8.240 8.240 8.219 0.021 RESID 16 (S): HA 4.400 4.400 4.406 -0.006 RESID 16 (S): H 8.160 8.160 7.718 0.442 N HA C CA CB H RESID 3 (K): ----- 0.137 ----- ----- ----- -0.078 RESID 4 (D): ----- 0.151 ----- ----- ----- -0.026 RESID 5 (L): ----- -0.198 ----- ----- ----- 0.762 RESID 6 (R): ----- 0.001 ----- ----- ----- 0.308 RESID 7 (H): ----- -0.041 ----- ----- ----- -0.099 RESID 8 (A): ----- -0.073 ----- ----- ----- 0.019 RESID 9 (F): ----- 0.001 ----- ----- ----- 0.660 RESID 13 (F): ----- 0.052 ----- ----- ----- -0.261 RESID 14 (P): ----- 0.101 ----- ----- ----- ----- RESID 15 (S): ----- 0.071 ----- ----- ----- 0.021 RESID 16 (S): ----- -0.006 ----- ----- ----- 0.442 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.101 ppm Count: 12 Average Difference: -0.006 +/- 0.105 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: 0.360 ppm Count: 11 Average Difference: -0.176 +/- 0.330 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.269 0.101 RESID 2 (S): H 8.720 8.720 8.442 0.278 RESID 3 (K): HA 4.300 4.300 4.218 0.082 RESID 3 (K): H 8.100 8.100 8.317 -0.217 RESID 4 (D): HA 4.680 4.680 4.538 0.142 RESID 4 (D): H 8.190 8.190 8.206 -0.016 RESID 5 (L): HA 4.070 4.070 4.203 -0.133 RESID 5 (L): H 8.290 8.290 7.531 0.759 RESID 6 (R): HA 3.920 3.920 4.133 -0.213 RESID 6 (R): H 7.990 7.990 7.779 0.211 RESID 7 (H): HA 4.450 4.450 4.497 -0.047 RESID 7 (H): H 7.720 7.720 7.797 -0.077 RESID 8 (A): HA 4.180 4.180 4.048 0.132 RESID 8 (A): H 8.040 8.040 7.996 0.044 RESID 9 (F): HA 4.310 4.310 4.241 0.069 RESID 9 (F): H 8.170 8.170 7.432 0.738 RESID 13 (F): HA 4.710 4.710 4.709 0.001 RESID 13 (F): H 7.630 7.630 7.580 0.050 RESID 14 (P): HA 4.450 4.450 4.325 0.125 RESID 15 (S): HA 4.430 4.430 4.330 0.100 RESID 15 (S): H 8.240 8.240 8.442 -0.202 RESID 16 (S): HA 4.400 4.400 4.424 -0.024 RESID 16 (S): H 8.160 8.160 7.760 0.400 N HA C CA CB H RESID 3 (K): ----- 0.082 ----- ----- ----- -0.217 RESID 4 (D): ----- 0.142 ----- ----- ----- -0.016 RESID 5 (L): ----- -0.133 ----- ----- ----- 0.759 RESID 6 (R): ----- -0.213 ----- ----- ----- 0.211 RESID 7 (H): ----- -0.047 ----- ----- ----- -0.077 RESID 8 (A): ----- 0.132 ----- ----- ----- 0.044 RESID 9 (F): ----- 0.069 ----- ----- ----- 0.738 RESID 13 (F): ----- 0.001 ----- ----- ----- 0.050 RESID 14 (P): ----- 0.125 ----- ----- ----- ----- RESID 15 (S): ----- 0.100 ----- ----- ----- -0.202 RESID 16 (S): ----- -0.024 ----- ----- ----- 0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 12 Average Difference: -0.028 +/- 0.114 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 11 Average Difference: -0.179 +/- 0.339 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.339 0.031 RESID 2 (S): H 8.720 8.720 8.452 0.268 RESID 3 (K): HA 4.300 4.300 4.246 0.054 RESID 3 (K): H 8.100 8.100 8.345 -0.245 RESID 4 (D): HA 4.680 4.680 4.549 0.131 RESID 4 (D): H 8.190 8.190 8.472 -0.282 RESID 5 (L): HA 4.070 4.070 4.254 -0.184 RESID 5 (L): H 8.290 8.290 7.562 0.728 RESID 6 (R): HA 3.920 3.920 3.906 0.014 RESID 6 (R): H 7.990 7.990 7.610 0.380 RESID 7 (H): HA 4.450 4.450 4.488 -0.038 RESID 7 (H): H 7.720 7.720 7.893 -0.173 RESID 8 (A): HA 4.180 4.180 4.272 -0.092 RESID 8 (A): H 8.040 8.040 8.026 0.014 RESID 9 (F): HA 4.310 4.310 4.328 -0.018 RESID 9 (F): H 8.170 8.170 7.445 0.725 RESID 13 (F): HA 4.710 4.710 4.573 0.137 RESID 13 (F): H 7.630 7.630 7.485 0.145 RESID 14 (P): HA 4.450 4.450 4.356 0.094 RESID 15 (S): HA 4.430 4.430 4.412 0.018 RESID 15 (S): H 8.240 8.240 8.492 -0.252 RESID 16 (S): HA 4.400 4.400 4.423 -0.023 RESID 16 (S): H 8.160 8.160 7.804 0.356 N HA C CA CB H RESID 3 (K): ----- 0.054 ----- ----- ----- -0.245 RESID 4 (D): ----- 0.131 ----- ----- ----- -0.282 RESID 5 (L): ----- -0.184 ----- ----- ----- 0.728 RESID 6 (R): ----- 0.014 ----- ----- ----- 0.380 RESID 7 (H): ----- -0.038 ----- ----- ----- -0.173 RESID 8 (A): ----- -0.092 ----- ----- ----- 0.014 RESID 9 (F): ----- -0.018 ----- ----- ----- 0.725 RESID 13 (F): ----- 0.137 ----- ----- ----- 0.145 RESID 14 (P): ----- 0.094 ----- ----- ----- ----- RESID 15 (S): ----- 0.018 ----- ----- ----- -0.252 RESID 16 (S): ----- -0.023 ----- ----- ----- 0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.088 ppm Count: 12 Average Difference: -0.010 +/- 0.092 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 11 Average Difference: -0.151 +/- 0.374 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.442 -0.072 RESID 2 (S): H 8.720 8.720 8.545 0.175 RESID 3 (K): HA 4.300 4.300 4.190 0.110 RESID 3 (K): H 8.100 8.100 8.297 -0.197 RESID 4 (D): HA 4.680 4.680 4.527 0.153 RESID 4 (D): H 8.190 8.190 8.463 -0.273 RESID 5 (L): HA 4.070 4.070 4.249 -0.179 RESID 5 (L): H 8.290 8.290 7.725 0.565 RESID 6 (R): HA 3.920 3.920 4.112 -0.192 RESID 6 (R): H 7.990 7.990 7.782 0.208 RESID 7 (H): HA 4.450 4.450 4.493 -0.043 RESID 7 (H): H 7.720 7.720 7.872 -0.152 RESID 8 (A): HA 4.180 4.180 4.231 -0.051 RESID 8 (A): H 8.040 8.040 8.066 -0.026 RESID 9 (F): HA 4.310 4.310 4.325 -0.015 RESID 9 (F): H 8.170 8.170 7.521 0.649 RESID 13 (F): HA 4.710 4.710 4.672 0.038 RESID 13 (F): H 7.630 7.630 7.562 0.068 RESID 14 (P): HA 4.450 4.450 4.383 0.067 RESID 15 (S): HA 4.430 4.430 4.403 0.027 RESID 15 (S): H 8.240 8.240 8.595 -0.355 RESID 16 (S): HA 4.400 4.400 4.467 -0.067 RESID 16 (S): H 8.160 8.160 7.806 0.354 N HA C CA CB H RESID 3 (K): ----- 0.110 ----- ----- ----- -0.197 RESID 4 (D): ----- 0.153 ----- ----- ----- -0.273 RESID 5 (L): ----- -0.179 ----- ----- ----- 0.565 RESID 6 (R): ----- -0.192 ----- ----- ----- 0.208 RESID 7 (H): ----- -0.043 ----- ----- ----- -0.152 RESID 8 (A): ----- -0.051 ----- ----- ----- -0.026 RESID 9 (F): ----- -0.015 ----- ----- ----- 0.649 RESID 13 (F): ----- 0.038 ----- ----- ----- 0.068 RESID 14 (P): ----- 0.067 ----- ----- ----- ----- RESID 15 (S): ----- 0.027 ----- ----- ----- -0.355 RESID 16 (S): ----- -0.067 ----- ----- ----- 0.354 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.102 ppm Count: 12 Average Difference: 0.019 +/- 0.105 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: 0.331 ppm Count: 11 Average Difference: -0.092 +/- 0.334 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.412 -0.042 RESID 2 (S): H 8.720 8.720 8.532 0.188 RESID 3 (K): HA 4.300 4.300 4.282 0.018 RESID 3 (K): H 8.100 8.100 8.196 -0.096 RESID 4 (D): HA 4.680 4.680 4.487 0.193 RESID 4 (D): H 8.190 8.190 8.297 -0.107 RESID 5 (L): HA 4.070 4.070 4.211 -0.141 RESID 5 (L): H 8.290 8.290 7.613 0.677 RESID 6 (R): HA 3.920 3.920 4.280 -0.360 RESID 6 (R): H 7.990 7.990 7.802 0.188 RESID 7 (H): HA 4.450 4.450 4.510 -0.060 RESID 7 (H): H 7.720 7.720 7.880 -0.160 RESID 8 (A): HA 4.180 4.180 4.149 0.031 RESID 8 (A): H 8.040 8.040 8.047 -0.007 RESID 9 (F): HA 4.310 4.310 4.319 -0.009 RESID 9 (F): H 8.170 8.170 7.352 0.818 RESID 13 (F): HA 4.710 4.710 4.673 0.037 RESID 13 (F): H 7.630 7.630 8.011 -0.381 RESID 14 (P): HA 4.450 4.450 4.366 0.084 RESID 15 (S): HA 4.430 4.430 4.253 0.177 RESID 15 (S): H 8.240 8.240 8.389 -0.149 RESID 16 (S): HA 4.400 4.400 4.489 -0.089 RESID 16 (S): H 8.160 8.160 7.858 0.302 N HA C CA CB H RESID 3 (K): ----- 0.018 ----- ----- ----- -0.096 RESID 4 (D): ----- 0.193 ----- ----- ----- -0.107 RESID 5 (L): ----- -0.141 ----- ----- ----- 0.677 RESID 6 (R): ----- -0.360 ----- ----- ----- 0.188 RESID 7 (H): ----- -0.060 ----- ----- ----- -0.160 RESID 8 (A): ----- 0.031 ----- ----- ----- -0.007 RESID 9 (F): ----- -0.009 ----- ----- ----- 0.818 RESID 13 (F): ----- 0.037 ----- ----- ----- -0.381 RESID 14 (P): ----- 0.084 ----- ----- ----- ----- RESID 15 (S): ----- 0.177 ----- ----- ----- -0.149 RESID 16 (S): ----- -0.089 ----- ----- ----- 0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 12 Average Difference: 0.013 +/- 0.147 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: 0.370 ppm Count: 11 Average Difference: -0.116 +/- 0.368 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.370 0.000 RESID 2 (S): H 8.720 8.720 8.505 0.215 RESID 3 (K): HA 4.300 4.300 4.162 0.138 RESID 3 (K): H 8.100 8.100 8.205 -0.105 RESID 4 (D): HA 4.680 4.680 4.498 0.182 RESID 4 (D): H 8.190 8.190 8.071 0.119 RESID 5 (L): HA 4.070 4.070 4.243 -0.173 RESID 5 (L): H 8.290 8.290 7.515 0.775 RESID 6 (R): HA 3.920 3.920 3.964 -0.044 RESID 6 (R): H 7.990 7.990 7.589 0.401 RESID 7 (H): HA 4.450 4.450 4.510 -0.060 RESID 7 (H): H 7.720 7.720 7.775 -0.055 RESID 8 (A): HA 4.180 4.180 4.239 -0.059 RESID 8 (A): H 8.040 8.040 7.988 0.052 RESID 9 (F): HA 4.310 4.310 4.324 -0.014 RESID 9 (F): H 8.170 8.170 7.490 0.680 RESID 13 (F): HA 4.710 4.710 4.655 0.055 RESID 13 (F): H 7.630 7.630 7.845 -0.215 RESID 14 (P): HA 4.450 4.450 4.385 0.065 RESID 15 (S): HA 4.430 4.430 4.306 0.124 RESID 15 (S): H 8.240 8.240 8.446 -0.206 RESID 16 (S): HA 4.400 4.400 4.387 0.013 RESID 16 (S): H 8.160 8.160 7.920 0.240 N HA C CA CB H RESID 3 (K): ----- 0.138 ----- ----- ----- -0.105 RESID 4 (D): ----- 0.182 ----- ----- ----- 0.119 RESID 5 (L): ----- -0.173 ----- ----- ----- 0.775 RESID 6 (R): ----- -0.044 ----- ----- ----- 0.401 RESID 7 (H): ----- -0.060 ----- ----- ----- -0.055 RESID 8 (A): ----- -0.059 ----- ----- ----- 0.052 RESID 9 (F): ----- -0.014 ----- ----- ----- 0.680 RESID 13 (F): ----- 0.055 ----- ----- ----- -0.215 RESID 14 (P): ----- 0.065 ----- ----- ----- ----- RESID 15 (S): ----- 0.124 ----- ----- ----- -0.206 RESID 16 (S): ----- 0.013 ----- ----- ----- 0.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 12 Average Difference: -0.019 +/- 0.100 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 11 Average Difference: -0.173 +/- 0.335 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.474 -0.104 RESID 2 (S): H 8.720 8.720 8.596 0.124 RESID 3 (K): HA 4.300 4.300 4.111 0.190 RESID 3 (K): H 8.100 8.100 8.272 -0.172 RESID 4 (D): HA 4.680 4.680 4.653 0.027 RESID 4 (D): H 8.190 8.190 8.381 -0.191 RESID 5 (L): HA 4.070 4.070 4.217 -0.147 RESID 5 (L): H 8.290 8.290 7.574 0.716 RESID 6 (R): HA 3.920 3.920 3.885 0.035 RESID 6 (R): H 7.990 7.990 7.834 0.156 RESID 7 (H): HA 4.450 4.450 4.501 -0.051 RESID 7 (H): H 7.720 7.720 7.552 0.168 RESID 8 (A): HA 4.180 4.180 4.259 -0.079 RESID 8 (A): H 8.040 8.040 8.044 -0.004 RESID 9 (F): HA 4.310 4.310 4.290 0.020 RESID 9 (F): H 8.170 8.170 7.517 0.653 RESID 13 (F): HA 4.710 4.710 4.795 -0.085 RESID 13 (F): H 7.630 7.630 7.815 -0.185 RESID 14 (P): HA 4.450 4.450 4.359 0.091 RESID 15 (S): HA 4.430 4.430 4.397 0.033 RESID 15 (S): H 8.240 8.240 8.585 -0.345 RESID 16 (S): HA 4.400 4.400 4.504 -0.104 RESID 16 (S): H 8.160 8.160 7.961 0.199 N HA C CA CB H RESID 3 (K): ----- 0.190 ----- ----- ----- -0.172 RESID 4 (D): ----- 0.027 ----- ----- ----- -0.191 RESID 5 (L): ----- -0.147 ----- ----- ----- 0.716 RESID 6 (R): ----- 0.035 ----- ----- ----- 0.156 RESID 7 (H): ----- -0.051 ----- ----- ----- 0.168 RESID 8 (A): ----- -0.079 ----- ----- ----- -0.004 RESID 9 (F): ----- 0.020 ----- ----- ----- 0.653 RESID 13 (F): ----- -0.085 ----- ----- ----- -0.185 RESID 14 (P): ----- 0.091 ----- ----- ----- ----- RESID 15 (S): ----- 0.033 ----- ----- ----- -0.345 RESID 16 (S): ----- -0.104 ----- ----- ----- 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 12 Average Difference: 0.015 +/- 0.097 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 11 Average Difference: -0.102 +/- 0.340 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.370 4.370 4.303 0.067 RESID 2 (S): H 8.720 8.720 8.610 0.110 RESID 3 (K): HA 4.300 4.300 4.236 0.064 RESID 3 (K): H 8.100 8.100 8.174 -0.074 RESID 4 (D): HA 4.680 4.680 4.551 0.129 RESID 4 (D): H 8.190 8.190 8.165 0.025 RESID 5 (L): HA 4.070 4.070 4.305 -0.235 RESID 5 (L): H 8.290 8.290 7.529 0.761 RESID 6 (R): HA 3.920 3.920 3.736 0.184 RESID 6 (R): H 7.990 7.990 7.783 0.207 RESID 7 (H): HA 4.450 4.450 4.487 -0.037 RESID 7 (H): H 7.720 7.720 7.766 -0.046 RESID 8 (A): HA 4.180 4.180 4.258 -0.078 RESID 8 (A): H 8.040 8.040 8.046 -0.006 RESID 9 (F): HA 4.310 4.310 4.275 0.035 RESID 9 (F): H 8.170 8.170 7.610 0.560 RESID 13 (F): HA 4.710 4.710 4.636 0.074 RESID 13 (F): H 7.630 7.630 7.564 0.066 RESID 14 (P): HA 4.450 4.450 4.358 0.092 RESID 15 (S): HA 4.430 4.430 4.376 0.054 RESID 15 (S): H 8.240 8.240 8.418 -0.178 RESID 16 (S): HA 4.400 4.400 4.427 -0.027 RESID 16 (S): H 8.160 8.160 7.780 0.380 N HA C CA CB H RESID 3 (K): ----- 0.064 ----- ----- ----- -0.074 RESID 4 (D): ----- 0.129 ----- ----- ----- 0.025 RESID 5 (L): ----- -0.235 ----- ----- ----- 0.761 RESID 6 (R): ----- 0.184 ----- ----- ----- 0.207 RESID 7 (H): ----- -0.037 ----- ----- ----- -0.046 RESID 8 (A): ----- -0.078 ----- ----- ----- -0.006 RESID 9 (F): ----- 0.035 ----- ----- ----- 0.560 RESID 13 (F): ----- 0.074 ----- ----- ----- 0.066 RESID 14 (P): ----- 0.092 ----- ----- ----- ----- RESID 15 (S): ----- 0.054 ----- ----- ----- -0.178 RESID 16 (S): ----- -0.027 ----- ----- ----- 0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.108 ppm Count: 12 Average Difference: -0.027 +/- 0.110 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: 0.321 ppm Count: 11 Average Difference: -0.164 +/- 0.290 ppm