For BMRB entry 25215: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.742 -0.112 RESID 2 (D): H 8.470 8.470 8.642 -0.172 RESID 3 (N): HA 4.490 4.490 4.400 0.090 RESID 3 (N): H 8.220 8.220 8.786 -0.566 RESID 4 (I): HA 3.840 3.840 3.799 0.041 RESID 4 (I): H 7.990 7.990 8.342 -0.352 RESID 5 (L): HA 4.030 4.030 4.122 -0.092 RESID 5 (L): H 7.510 7.510 8.051 -0.541 RESID 6 (V): HA 3.590 3.590 3.735 -0.145 RESID 6 (V): H 7.410 7.410 7.833 -0.423 RESID 7 (K): HA 3.910 3.910 4.125 -0.215 RESID 7 (K): H 7.660 7.660 7.468 0.192 RESID 8 (M): HA 4.020 4.020 4.279 -0.259 RESID 8 (M): H 8.260 8.260 7.754 0.506 RESID 9 (F): HA 4.290 4.290 4.106 0.184 RESID 9 (F): H 8.360 8.360 7.802 0.558 RESID 10 (K): HA 4.020 4.020 4.038 -0.018 RESID 10 (K): H 8.470 8.470 7.944 0.526 RESID 11 (T): HA 4.020 4.020 3.964 0.056 RESID 11 (T): H 7.970 7.970 7.856 0.114 RESID 12 (N): HA 4.500 4.500 4.480 0.020 RESID 12 (N): H 8.080 8.080 7.630 0.450 RESID 13 (E): HA 4.040 4.040 3.999 0.041 RESID 13 (E): H 8.080 8.080 7.597 0.483 RESID 14 (N): HA 4.490 4.490 4.699 -0.209 RESID 14 (N): H 8.000 8.000 7.757 0.243 RESID 15 (N): HA 4.570 4.570 4.537 0.033 RESID 15 (N): H 8.060 8.060 7.746 0.314 RESID 16 (D): HA 4.570 4.570 4.749 -0.179 RESID 16 (D): H 8.180 8.180 7.767 0.413 RESID 17 (K): HA 4.130 4.130 4.514 -0.384 RESID 17 (K): H 8.040 8.040 7.836 0.204 RESID 18 (S): HA 4.210 4.210 4.400 -0.190 RESID 18 (S): H 8.010 8.010 8.360 -0.350 RESID 19 (E): HA 4.210 4.210 4.456 -0.246 RESID 19 (E): H 7.940 7.940 8.428 -0.488 RESID 20 (L): HA 4.220 4.220 4.313 -0.093 RESID 20 (L): H 7.800 7.800 8.464 -0.664 N HA C CA CB H RESID 3 (N): ----- 0.090 ----- ----- ----- -0.566 RESID 4 (I): ----- 0.041 ----- ----- ----- -0.352 RESID 5 (L): ----- -0.092 ----- ----- ----- -0.541 RESID 6 (V): ----- -0.145 ----- ----- ----- -0.423 RESID 7 (K): ----- -0.215 ----- ----- ----- 0.192 RESID 8 (M): ----- -0.259 ----- ----- ----- 0.506 RESID 9 (F): ----- 0.184 ----- ----- ----- 0.558 RESID 10 (K): ----- -0.018 ----- ----- ----- 0.526 RESID 11 (T): ----- 0.056 ----- ----- ----- 0.114 RESID 12 (N): ----- 0.020 ----- ----- ----- 0.450 RESID 13 (E): ----- 0.041 ----- ----- ----- 0.483 RESID 14 (N): ----- -0.209 ----- ----- ----- 0.243 RESID 15 (N): ----- 0.033 ----- ----- ----- 0.314 RESID 16 (D): ----- -0.179 ----- ----- ----- 0.413 RESID 17 (K): ----- -0.384 ----- ----- ----- 0.204 RESID 18 (S): ----- -0.190 ----- ----- ----- -0.350 RESID 19 (E): ----- -0.246 ----- ----- ----- -0.488 RESID 20 (L): ----- -0.093 ----- ----- ----- -0.664 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 19 Average Difference: 0.088 +/- 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: 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: 0.426 ppm Count: 19 Average Difference: -0.024 +/- 0.437 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.771 -0.141 RESID 2 (D): H 8.470 8.470 8.456 0.014 RESID 3 (N): HA 4.490 4.490 4.957 -0.467 RESID 3 (N): H 8.220 8.220 8.654 -0.434 RESID 4 (I): HA 3.840 3.840 3.819 0.021 RESID 4 (I): H 7.990 7.990 8.966 -0.976 RESID 5 (L): HA 4.030 4.030 4.148 -0.118 RESID 5 (L): H 7.510 7.510 7.707 -0.197 RESID 6 (V): HA 3.590 3.590 3.619 -0.029 RESID 6 (V): H 7.410 7.410 7.779 -0.369 RESID 7 (K): HA 3.910 3.910 4.141 -0.231 RESID 7 (K): H 7.660 7.660 7.583 0.077 RESID 8 (M): HA 4.020 4.020 4.350 -0.330 RESID 8 (M): H 8.260 8.260 7.648 0.612 RESID 9 (F): HA 4.290 4.290 4.083 0.207 RESID 9 (F): H 8.360 8.360 7.839 0.521 RESID 10 (K): HA 4.020 4.020 3.959 0.061 RESID 10 (K): H 8.470 8.470 8.159 0.311 RESID 11 (T): HA 4.020 4.020 3.905 0.115 RESID 11 (T): H 7.970 7.970 7.682 0.288 RESID 12 (N): HA 4.500 4.500 4.442 0.058 RESID 12 (N): H 8.080 8.080 7.710 0.370 RESID 13 (E): HA 4.040 4.040 3.926 0.114 RESID 13 (E): H 8.080 8.080 7.767 0.313 RESID 14 (N): HA 4.490 4.490 4.629 -0.139 RESID 14 (N): H 8.000 8.000 7.653 0.347 RESID 15 (N): HA 4.570 4.570 4.497 0.073 RESID 15 (N): H 8.060 8.060 7.859 0.201 RESID 16 (D): HA 4.570 4.570 4.788 -0.218 RESID 16 (D): H 8.180 8.180 7.762 0.418 RESID 17 (K): HA 4.130 4.130 4.351 -0.221 RESID 17 (K): H 8.040 8.040 7.660 0.380 RESID 18 (S): HA 4.210 4.210 4.319 -0.109 RESID 18 (S): H 8.010 8.010 8.226 -0.216 RESID 19 (E): HA 4.210 4.210 4.310 -0.100 RESID 19 (E): H 7.940 7.940 7.983 -0.043 RESID 20 (L): HA 4.220 4.220 4.454 -0.234 RESID 20 (L): H 7.800 7.800 8.297 -0.497 N HA C CA CB H RESID 3 (N): ----- -0.467 ----- ----- ----- -0.434 RESID 4 (I): ----- 0.021 ----- ----- ----- -0.976 RESID 5 (L): ----- -0.118 ----- ----- ----- -0.197 RESID 6 (V): ----- -0.029 ----- ----- ----- -0.369 RESID 7 (K): ----- -0.231 ----- ----- ----- 0.077 RESID 8 (M): ----- -0.330 ----- ----- ----- 0.612 RESID 9 (F): ----- 0.207 ----- ----- ----- 0.521 RESID 10 (K): ----- 0.061 ----- ----- ----- 0.311 RESID 11 (T): ----- 0.115 ----- ----- ----- 0.288 RESID 12 (N): ----- 0.058 ----- ----- ----- 0.370 RESID 13 (E): ----- 0.114 ----- ----- ----- 0.313 RESID 14 (N): ----- -0.139 ----- ----- ----- 0.347 RESID 15 (N): ----- 0.073 ----- ----- ----- 0.201 RESID 16 (D): ----- -0.218 ----- ----- ----- 0.418 RESID 17 (K): ----- -0.221 ----- ----- ----- 0.380 RESID 18 (S): ----- -0.109 ----- ----- ----- -0.216 RESID 19 (E): ----- -0.100 ----- ----- ----- -0.043 RESID 20 (L): ----- -0.234 ----- ----- ----- -0.497 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 19 Average Difference: 0.089 +/- 0.173 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: 0.408 ppm Count: 19 Average Difference: -0.059 +/- 0.415 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.708 -0.078 RESID 2 (D): H 8.470 8.470 8.695 -0.225 RESID 3 (N): HA 4.490 4.490 4.879 -0.389 RESID 3 (N): H 8.220 8.220 8.491 -0.271 RESID 4 (I): HA 3.840 3.840 3.703 0.137 RESID 4 (I): H 7.990 7.990 8.852 -0.862 RESID 5 (L): HA 4.030 4.030 4.277 -0.247 RESID 5 (L): H 7.510 7.510 8.074 -0.564 RESID 6 (V): HA 3.590 3.590 3.724 -0.134 RESID 6 (V): H 7.410 7.410 8.297 -0.887 RESID 7 (K): HA 3.910 3.910 4.159 -0.249 RESID 7 (K): H 7.660 7.660 8.032 -0.372 RESID 8 (M): HA 4.020 4.020 4.369 -0.349 RESID 8 (M): H 8.260 8.260 7.649 0.611 RESID 9 (F): HA 4.290 4.290 4.117 0.173 RESID 9 (F): H 8.360 8.360 7.915 0.445 RESID 10 (K): HA 4.020 4.020 4.005 0.015 RESID 10 (K): H 8.470 8.470 8.336 0.134 RESID 11 (T): HA 4.020 4.020 3.946 0.074 RESID 11 (T): H 7.970 7.970 7.618 0.352 RESID 12 (N): HA 4.500 4.500 4.424 0.076 RESID 12 (N): H 8.080 8.080 7.685 0.395 RESID 13 (E): HA 4.040 4.040 3.942 0.098 RESID 13 (E): H 8.080 8.080 7.552 0.528 RESID 14 (N): HA 4.490 4.490 4.452 0.038 RESID 14 (N): H 8.000 8.000 7.806 0.194 RESID 15 (N): HA 4.570 4.570 4.563 0.007 RESID 15 (N): H 8.060 8.060 7.888 0.172 RESID 16 (D): HA 4.570 4.570 4.843 -0.273 RESID 16 (D): H 8.180 8.180 7.730 0.450 RESID 17 (K): HA 4.130 4.130 4.416 -0.286 RESID 17 (K): H 8.040 8.040 7.795 0.245 RESID 18 (S): HA 4.210 4.210 4.329 -0.119 RESID 18 (S): H 8.010 8.010 7.902 0.108 RESID 19 (E): HA 4.210 4.210 4.468 -0.258 RESID 19 (E): H 7.940 7.940 7.743 0.197 RESID 20 (L): HA 4.220 4.220 4.396 -0.176 RESID 20 (L): H 7.800 7.800 8.213 -0.413 N HA C CA CB H RESID 3 (N): ----- -0.389 ----- ----- ----- -0.271 RESID 4 (I): ----- 0.137 ----- ----- ----- -0.862 RESID 5 (L): ----- -0.247 ----- ----- ----- -0.564 RESID 6 (V): ----- -0.134 ----- ----- ----- -0.887 RESID 7 (K): ----- -0.249 ----- ----- ----- -0.372 RESID 8 (M): ----- -0.349 ----- ----- ----- 0.611 RESID 9 (F): ----- 0.173 ----- ----- ----- 0.445 RESID 10 (K): ----- 0.015 ----- ----- ----- 0.134 RESID 11 (T): ----- 0.074 ----- ----- ----- 0.352 RESID 12 (N): ----- 0.076 ----- ----- ----- 0.395 RESID 13 (E): ----- 0.098 ----- ----- ----- 0.528 RESID 14 (N): ----- 0.038 ----- ----- ----- 0.194 RESID 15 (N): ----- 0.007 ----- ----- ----- 0.172 RESID 16 (D): ----- -0.273 ----- ----- ----- 0.450 RESID 17 (K): ----- -0.286 ----- ----- ----- 0.245 RESID 18 (S): ----- -0.119 ----- ----- ----- 0.108 RESID 19 (E): ----- -0.258 ----- ----- ----- 0.197 RESID 20 (L): ----- -0.176 ----- ----- ----- -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 19 Average Difference: 0.102 +/- 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: 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: 0.448 ppm Count: 19 Average Difference: -0.012 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 5.096 -0.466 RESID 2 (D): H 8.470 8.470 8.701 -0.231 RESID 3 (N): HA 4.490 4.490 4.926 -0.436 RESID 3 (N): H 8.220 8.220 8.625 -0.405 RESID 4 (I): HA 3.840 3.840 3.874 -0.034 RESID 4 (I): H 7.990 7.990 7.878 0.112 RESID 5 (L): HA 4.030 4.030 3.811 0.219 RESID 5 (L): H 7.510 7.510 7.857 -0.347 RESID 6 (V): HA 3.590 3.590 3.800 -0.210 RESID 6 (V): H 7.410 7.410 7.946 -0.536 RESID 7 (K): HA 3.910 3.910 4.078 -0.168 RESID 7 (K): H 7.660 7.660 7.509 0.151 RESID 8 (M): HA 4.020 4.020 4.268 -0.248 RESID 8 (M): H 8.260 8.260 7.639 0.621 RESID 9 (F): HA 4.290 4.290 4.117 0.173 RESID 9 (F): H 8.360 8.360 7.625 0.735 RESID 10 (K): HA 4.020 4.020 4.144 -0.124 RESID 10 (K): H 8.470 8.470 7.866 0.604 RESID 11 (T): HA 4.020 4.020 3.967 0.053 RESID 11 (T): H 7.970 7.970 7.731 0.239 RESID 12 (N): HA 4.500 4.500 4.459 0.041 RESID 12 (N): H 8.080 8.080 7.799 0.281 RESID 13 (E): HA 4.040 4.040 4.073 -0.033 RESID 13 (E): H 8.080 8.080 7.792 0.288 RESID 14 (N): HA 4.490 4.490 4.480 0.010 RESID 14 (N): H 8.000 8.000 7.877 0.123 RESID 15 (N): HA 4.570 4.570 4.562 0.008 RESID 15 (N): H 8.060 8.060 7.787 0.273 RESID 16 (D): HA 4.570 4.570 4.400 0.170 RESID 16 (D): H 8.180 8.180 8.027 0.153 RESID 17 (K): HA 4.130 4.130 3.944 0.186 RESID 17 (K): H 8.040 8.040 8.587 -0.547 RESID 18 (S): HA 4.210 4.210 4.494 -0.284 RESID 18 (S): H 8.010 8.010 7.842 0.168 RESID 19 (E): HA 4.210 4.210 4.425 -0.215 RESID 19 (E): H 7.940 7.940 8.326 -0.386 RESID 20 (L): HA 4.220 4.220 4.017 0.203 RESID 20 (L): H 7.800 7.800 8.227 -0.427 N HA C CA CB H RESID 3 (N): ----- -0.436 ----- ----- ----- -0.405 RESID 4 (I): ----- -0.034 ----- ----- ----- 0.112 RESID 5 (L): ----- 0.219 ----- ----- ----- -0.347 RESID 6 (V): ----- -0.210 ----- ----- ----- -0.536 RESID 7 (K): ----- -0.168 ----- ----- ----- 0.151 RESID 8 (M): ----- -0.248 ----- ----- ----- 0.621 RESID 9 (F): ----- 0.173 ----- ----- ----- 0.735 RESID 10 (K): ----- -0.124 ----- ----- ----- 0.604 RESID 11 (T): ----- 0.053 ----- ----- ----- 0.239 RESID 12 (N): ----- 0.041 ----- ----- ----- 0.281 RESID 13 (E): ----- -0.033 ----- ----- ----- 0.288 RESID 14 (N): ----- 0.010 ----- ----- ----- 0.123 RESID 15 (N): ----- 0.008 ----- ----- ----- 0.273 RESID 16 (D): ----- 0.170 ----- ----- ----- 0.153 RESID 17 (K): ----- 0.186 ----- ----- ----- -0.547 RESID 18 (S): ----- -0.284 ----- ----- ----- 0.168 RESID 19 (E): ----- -0.215 ----- ----- ----- -0.386 RESID 20 (L): ----- 0.203 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 19 Average Difference: 0.061 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 19 Average Difference: -0.046 +/- 0.402 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.843 -0.213 RESID 2 (D): H 8.470 8.470 8.426 0.044 RESID 3 (N): HA 4.490 4.490 4.951 -0.461 RESID 3 (N): H 8.220 8.220 8.526 -0.306 RESID 4 (I): HA 3.840 3.840 3.760 0.080 RESID 4 (I): H 7.990 7.990 8.924 -0.934 RESID 5 (L): HA 4.030 4.030 4.222 -0.192 RESID 5 (L): H 7.510 7.510 8.001 -0.491 RESID 6 (V): HA 3.590 3.590 3.658 -0.068 RESID 6 (V): H 7.410 7.410 7.666 -0.256 RESID 7 (K): HA 3.910 3.910 4.150 -0.240 RESID 7 (K): H 7.660 7.660 7.876 -0.216 RESID 8 (M): HA 4.020 4.020 4.357 -0.337 RESID 8 (M): H 8.260 8.260 7.693 0.567 RESID 9 (F): HA 4.290 4.290 4.082 0.208 RESID 9 (F): H 8.360 8.360 7.918 0.442 RESID 10 (K): HA 4.020 4.020 3.916 0.104 RESID 10 (K): H 8.470 8.470 8.062 0.408 RESID 11 (T): HA 4.020 4.020 3.928 0.092 RESID 11 (T): H 7.970 7.970 7.699 0.271 RESID 12 (N): HA 4.500 4.500 4.452 0.048 RESID 12 (N): H 8.080 8.080 7.746 0.334 RESID 13 (E): HA 4.040 4.040 3.876 0.164 RESID 13 (E): H 8.080 8.080 7.737 0.343 RESID 14 (N): HA 4.490 4.490 4.432 0.058 RESID 14 (N): H 8.000 8.000 7.707 0.293 RESID 15 (N): HA 4.570 4.570 4.515 0.055 RESID 15 (N): H 8.060 8.060 7.620 0.440 RESID 16 (D): HA 4.570 4.570 4.724 -0.154 RESID 16 (D): H 8.180 8.180 7.708 0.472 RESID 17 (K): HA 4.130 4.130 4.352 -0.222 RESID 17 (K): H 8.040 8.040 8.061 -0.021 RESID 18 (S): HA 4.210 4.210 4.420 -0.210 RESID 18 (S): H 8.010 8.010 7.941 0.069 RESID 19 (E): HA 4.210 4.210 4.402 -0.192 RESID 19 (E): H 7.940 7.940 8.328 -0.388 RESID 20 (L): HA 4.220 4.220 4.639 -0.419 RESID 20 (L): H 7.800 7.800 8.511 -0.711 N HA C CA CB H RESID 3 (N): ----- -0.461 ----- ----- ----- -0.306 RESID 4 (I): ----- 0.080 ----- ----- ----- -0.934 RESID 5 (L): ----- -0.192 ----- ----- ----- -0.491 RESID 6 (V): ----- -0.068 ----- ----- ----- -0.256 RESID 7 (K): ----- -0.240 ----- ----- ----- -0.216 RESID 8 (M): ----- -0.337 ----- ----- ----- 0.567 RESID 9 (F): ----- 0.208 ----- ----- ----- 0.442 RESID 10 (K): ----- 0.104 ----- ----- ----- 0.408 RESID 11 (T): ----- 0.092 ----- ----- ----- 0.271 RESID 12 (N): ----- 0.048 ----- ----- ----- 0.334 RESID 13 (E): ----- 0.164 ----- ----- ----- 0.343 RESID 14 (N): ----- 0.058 ----- ----- ----- 0.293 RESID 15 (N): ----- 0.055 ----- ----- ----- 0.440 RESID 16 (D): ----- -0.154 ----- ----- ----- 0.472 RESID 17 (K): ----- -0.222 ----- ----- ----- -0.021 RESID 18 (S): ----- -0.210 ----- ----- ----- 0.069 RESID 19 (E): ----- -0.192 ----- ----- ----- -0.388 RESID 20 (L): ----- -0.419 ----- ----- ----- -0.711 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 19 Average Difference: 0.100 +/- 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: 0.427 ppm Count: 19 Average Difference: -0.019 +/- 0.439 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.849 -0.219 RESID 2 (D): H 8.470 8.470 8.494 -0.024 RESID 3 (N): HA 4.490 4.490 4.932 -0.442 RESID 3 (N): H 8.220 8.220 8.583 -0.363 RESID 4 (I): HA 3.840 3.840 4.227 -0.387 RESID 4 (I): H 7.990 7.990 8.917 -0.927 RESID 5 (L): HA 4.030 4.030 4.126 -0.096 RESID 5 (L): H 7.510 7.510 7.975 -0.465 RESID 6 (V): HA 3.590 3.590 3.648 -0.058 RESID 6 (V): H 7.410 7.410 8.146 -0.736 RESID 7 (K): HA 3.910 3.910 4.140 -0.230 RESID 7 (K): H 7.660 7.660 8.231 -0.571 RESID 8 (M): HA 4.020 4.020 4.330 -0.310 RESID 8 (M): H 8.260 8.260 7.778 0.482 RESID 9 (F): HA 4.290 4.290 4.106 0.184 RESID 9 (F): H 8.360 8.360 7.820 0.540 RESID 10 (K): HA 4.020 4.020 3.976 0.044 RESID 10 (K): H 8.470 8.470 7.993 0.477 RESID 11 (T): HA 4.020 4.020 3.961 0.059 RESID 11 (T): H 7.970 7.970 7.650 0.320 RESID 12 (N): HA 4.500 4.500 4.394 0.106 RESID 12 (N): H 8.080 8.080 7.694 0.386 RESID 13 (E): HA 4.040 4.040 3.969 0.071 RESID 13 (E): H 8.080 8.080 7.568 0.512 RESID 14 (N): HA 4.490 4.490 4.469 0.021 RESID 14 (N): H 8.000 8.000 7.766 0.234 RESID 15 (N): HA 4.570 4.570 4.452 0.118 RESID 15 (N): H 8.060 8.060 7.857 0.203 RESID 16 (D): HA 4.570 4.570 4.701 -0.131 RESID 16 (D): H 8.180 8.180 7.675 0.505 RESID 17 (K): HA 4.130 4.130 4.413 -0.283 RESID 17 (K): H 8.040 8.040 7.439 0.601 RESID 18 (S): HA 4.210 4.210 4.308 -0.098 RESID 18 (S): H 8.010 8.010 7.866 0.144 RESID 19 (E): HA 4.210 4.210 4.475 -0.265 RESID 19 (E): H 7.940 7.940 8.265 -0.325 RESID 20 (L): HA 4.220 4.220 4.423 -0.203 RESID 20 (L): H 7.800 7.800 7.616 0.184 N HA C CA CB H RESID 3 (N): ----- -0.442 ----- ----- ----- -0.363 RESID 4 (I): ----- -0.387 ----- ----- ----- -0.927 RESID 5 (L): ----- -0.096 ----- ----- ----- -0.465 RESID 6 (V): ----- -0.058 ----- ----- ----- -0.736 RESID 7 (K): ----- -0.230 ----- ----- ----- -0.571 RESID 8 (M): ----- -0.310 ----- ----- ----- 0.482 RESID 9 (F): ----- 0.184 ----- ----- ----- 0.540 RESID 10 (K): ----- 0.044 ----- ----- ----- 0.477 RESID 11 (T): ----- 0.059 ----- ----- ----- 0.320 RESID 12 (N): ----- 0.106 ----- ----- ----- 0.386 RESID 13 (E): ----- 0.071 ----- ----- ----- 0.512 RESID 14 (N): ----- 0.021 ----- ----- ----- 0.234 RESID 15 (N): ----- 0.118 ----- ----- ----- 0.203 RESID 16 (D): ----- -0.131 ----- ----- ----- 0.505 RESID 17 (K): ----- -0.283 ----- ----- ----- 0.601 RESID 18 (S): ----- -0.098 ----- ----- ----- 0.144 RESID 19 (E): ----- -0.265 ----- ----- ----- -0.325 RESID 20 (L): ----- -0.203 ----- ----- ----- 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: 0.211 ppm Count: 19 Average Difference: 0.112 +/- 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: 0.471 ppm Count: 19 Average Difference: -0.062 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.592 0.038 RESID 2 (D): H 8.470 8.470 8.583 -0.113 RESID 3 (N): HA 4.490 4.490 4.865 -0.375 RESID 3 (N): H 8.220 8.220 8.476 -0.256 RESID 4 (I): HA 3.840 3.840 3.855 -0.015 RESID 4 (I): H 7.990 7.990 8.810 -0.820 RESID 5 (L): HA 4.030 4.030 4.130 -0.100 RESID 5 (L): H 7.510 7.510 7.794 -0.284 RESID 6 (V): HA 3.590 3.590 3.624 -0.034 RESID 6 (V): H 7.410 7.410 7.591 -0.181 RESID 7 (K): HA 3.910 3.910 4.170 -0.260 RESID 7 (K): H 7.660 7.660 7.824 -0.164 RESID 8 (M): HA 4.020 4.020 4.302 -0.282 RESID 8 (M): H 8.260 8.260 7.644 0.616 RESID 9 (F): HA 4.290 4.290 4.111 0.179 RESID 9 (F): H 8.360 8.360 7.826 0.534 RESID 10 (K): HA 4.020 4.020 3.918 0.102 RESID 10 (K): H 8.470 8.470 8.240 0.230 RESID 11 (T): HA 4.020 4.020 4.016 0.004 RESID 11 (T): H 7.970 7.970 7.775 0.195 RESID 12 (N): HA 4.500 4.500 4.443 0.057 RESID 12 (N): H 8.080 8.080 7.691 0.389 RESID 13 (E): HA 4.040 4.040 3.865 0.175 RESID 13 (E): H 8.080 8.080 7.695 0.385 RESID 14 (N): HA 4.490 4.490 4.443 0.047 RESID 14 (N): H 8.000 8.000 7.647 0.353 RESID 15 (N): HA 4.570 4.570 4.505 0.065 RESID 15 (N): H 8.060 8.060 7.742 0.318 RESID 16 (D): HA 4.570 4.570 4.721 -0.151 RESID 16 (D): H 8.180 8.180 7.778 0.402 RESID 17 (K): HA 4.130 4.130 4.440 -0.310 RESID 17 (K): H 8.040 8.040 7.404 0.636 RESID 18 (S): HA 4.210 4.210 4.322 -0.112 RESID 18 (S): H 8.010 8.010 7.792 0.218 RESID 19 (E): HA 4.210 4.210 4.468 -0.258 RESID 19 (E): H 7.940 7.940 8.051 -0.111 RESID 20 (L): HA 4.220 4.220 4.636 -0.416 RESID 20 (L): H 7.800 7.800 7.695 0.105 N HA C CA CB H RESID 3 (N): ----- -0.375 ----- ----- ----- -0.256 RESID 4 (I): ----- -0.015 ----- ----- ----- -0.820 RESID 5 (L): ----- -0.100 ----- ----- ----- -0.284 RESID 6 (V): ----- -0.034 ----- ----- ----- -0.181 RESID 7 (K): ----- -0.260 ----- ----- ----- -0.164 RESID 8 (M): ----- -0.282 ----- ----- ----- 0.616 RESID 9 (F): ----- 0.179 ----- ----- ----- 0.534 RESID 10 (K): ----- 0.102 ----- ----- ----- 0.230 RESID 11 (T): ----- 0.004 ----- ----- ----- 0.195 RESID 12 (N): ----- 0.057 ----- ----- ----- 0.389 RESID 13 (E): ----- 0.175 ----- ----- ----- 0.385 RESID 14 (N): ----- 0.047 ----- ----- ----- 0.353 RESID 15 (N): ----- 0.065 ----- ----- ----- 0.318 RESID 16 (D): ----- -0.151 ----- ----- ----- 0.402 RESID 17 (K): ----- -0.310 ----- ----- ----- 0.636 RESID 18 (S): ----- -0.112 ----- ----- ----- 0.218 RESID 19 (E): ----- -0.258 ----- ----- ----- -0.111 RESID 20 (L): ----- -0.416 ----- ----- ----- 0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 19 Average Difference: 0.087 +/- 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: 0.385 ppm Count: 19 Average Difference: -0.129 +/- 0.372 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.759 -0.129 RESID 2 (D): H 8.470 8.470 8.511 -0.041 RESID 3 (N): HA 4.490 4.490 4.954 -0.464 RESID 3 (N): H 8.220 8.220 8.665 -0.445 RESID 4 (I): HA 3.840 3.840 3.866 -0.026 RESID 4 (I): H 7.990 7.990 8.925 -0.935 RESID 5 (L): HA 4.030 4.030 4.268 -0.238 RESID 5 (L): H 7.510 7.510 7.887 -0.377 RESID 6 (V): HA 3.590 3.590 3.701 -0.111 RESID 6 (V): H 7.410 7.410 7.844 -0.434 RESID 7 (K): HA 3.910 3.910 4.114 -0.204 RESID 7 (K): H 7.660 7.660 7.790 -0.130 RESID 8 (M): HA 4.020 4.020 4.297 -0.277 RESID 8 (M): H 8.260 8.260 7.722 0.538 RESID 9 (F): HA 4.290 4.290 4.144 0.146 RESID 9 (F): H 8.360 8.360 8.030 0.330 RESID 10 (K): HA 4.020 4.020 3.972 0.048 RESID 10 (K): H 8.470 8.470 7.695 0.775 RESID 11 (T): HA 4.020 4.020 3.986 0.034 RESID 11 (T): H 7.970 7.970 7.900 0.070 RESID 12 (N): HA 4.500 4.500 4.462 0.038 RESID 12 (N): H 8.080 8.080 7.682 0.398 RESID 13 (E): HA 4.040 4.040 3.894 0.146 RESID 13 (E): H 8.080 8.080 7.785 0.295 RESID 14 (N): HA 4.490 4.490 4.638 -0.148 RESID 14 (N): H 8.000 8.000 7.769 0.231 RESID 15 (N): HA 4.570 4.570 4.561 0.009 RESID 15 (N): H 8.060 8.060 7.854 0.206 RESID 16 (D): HA 4.570 4.570 4.798 -0.228 RESID 16 (D): H 8.180 8.180 7.737 0.443 RESID 17 (K): HA 4.130 4.130 4.483 -0.353 RESID 17 (K): H 8.040 8.040 8.042 -0.002 RESID 18 (S): HA 4.210 4.210 4.420 -0.210 RESID 18 (S): H 8.010 8.010 8.421 -0.411 RESID 19 (E): HA 4.210 4.210 4.524 -0.314 RESID 19 (E): H 7.940 7.940 8.465 -0.525 RESID 20 (L): HA 4.220 4.220 4.241 -0.021 RESID 20 (L): H 7.800 7.800 8.619 -0.819 N HA C CA CB H RESID 3 (N): ----- -0.464 ----- ----- ----- -0.445 RESID 4 (I): ----- -0.026 ----- ----- ----- -0.935 RESID 5 (L): ----- -0.238 ----- ----- ----- -0.377 RESID 6 (V): ----- -0.111 ----- ----- ----- -0.434 RESID 7 (K): ----- -0.204 ----- ----- ----- -0.130 RESID 8 (M): ----- -0.277 ----- ----- ----- 0.538 RESID 9 (F): ----- 0.146 ----- ----- ----- 0.330 RESID 10 (K): ----- 0.048 ----- ----- ----- 0.775 RESID 11 (T): ----- 0.034 ----- ----- ----- 0.070 RESID 12 (N): ----- 0.038 ----- ----- ----- 0.398 RESID 13 (E): ----- 0.146 ----- ----- ----- 0.295 RESID 14 (N): ----- -0.148 ----- ----- ----- 0.231 RESID 15 (N): ----- 0.009 ----- ----- ----- 0.206 RESID 16 (D): ----- -0.228 ----- ----- ----- 0.443 RESID 17 (K): ----- -0.353 ----- ----- ----- -0.002 RESID 18 (S): ----- -0.210 ----- ----- ----- -0.411 RESID 19 (E): ----- -0.314 ----- ----- ----- -0.525 RESID 20 (L): ----- -0.021 ----- ----- ----- -0.819 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 19 Average Difference: 0.121 +/- 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: 0.463 ppm Count: 19 Average Difference: 0.044 +/- 0.474 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.775 -0.145 RESID 2 (D): H 8.470 8.470 8.291 0.179 RESID 3 (N): HA 4.490 4.490 4.892 -0.402 RESID 3 (N): H 8.220 8.220 8.505 -0.284 RESID 4 (I): HA 3.840 3.840 4.374 -0.534 RESID 4 (I): H 7.990 7.990 7.830 0.160 RESID 5 (L): HA 4.030 4.030 4.209 -0.179 RESID 5 (L): H 7.510 7.510 8.347 -0.837 RESID 6 (V): HA 3.590 3.590 3.603 -0.013 RESID 6 (V): H 7.410 7.410 8.334 -0.924 RESID 7 (K): HA 3.910 3.910 4.091 -0.181 RESID 7 (K): H 7.660 7.660 7.913 -0.253 RESID 8 (M): HA 4.020 4.020 4.324 -0.304 RESID 8 (M): H 8.260 8.260 7.744 0.516 RESID 9 (F): HA 4.290 4.290 4.097 0.193 RESID 9 (F): H 8.360 8.360 7.856 0.504 RESID 10 (K): HA 4.020 4.020 3.910 0.110 RESID 10 (K): H 8.470 8.470 8.268 0.202 RESID 11 (T): HA 4.020 4.020 3.959 0.061 RESID 11 (T): H 7.970 7.970 7.773 0.197 RESID 12 (N): HA 4.500 4.500 4.436 0.064 RESID 12 (N): H 8.080 8.080 7.705 0.375 RESID 13 (E): HA 4.040 4.040 3.840 0.200 RESID 13 (E): H 8.080 8.080 7.715 0.365 RESID 14 (N): HA 4.490 4.490 4.605 -0.115 RESID 14 (N): H 8.000 8.000 7.699 0.301 RESID 15 (N): HA 4.570 4.570 4.543 0.027 RESID 15 (N): H 8.060 8.060 7.655 0.405 RESID 16 (D): HA 4.570 4.570 4.356 0.214 RESID 16 (D): H 8.180 8.180 8.124 0.056 RESID 17 (K): HA 4.130 4.130 3.924 0.206 RESID 17 (K): H 8.040 8.040 8.679 -0.639 RESID 18 (S): HA 4.210 4.210 4.563 -0.353 RESID 18 (S): H 8.010 8.010 7.801 0.209 RESID 19 (E): HA 4.210 4.210 4.515 -0.305 RESID 19 (E): H 7.940 7.940 8.177 -0.237 RESID 20 (L): HA 4.220 4.220 4.527 -0.307 RESID 20 (L): H 7.800 7.800 8.749 -0.949 N HA C CA CB H RESID 3 (N): ----- -0.402 ----- ----- ----- -0.284 RESID 4 (I): ----- -0.534 ----- ----- ----- 0.160 RESID 5 (L): ----- -0.179 ----- ----- ----- -0.837 RESID 6 (V): ----- -0.013 ----- ----- ----- -0.924 RESID 7 (K): ----- -0.181 ----- ----- ----- -0.253 RESID 8 (M): ----- -0.304 ----- ----- ----- 0.516 RESID 9 (F): ----- 0.193 ----- ----- ----- 0.504 RESID 10 (K): ----- 0.110 ----- ----- ----- 0.202 RESID 11 (T): ----- 0.061 ----- ----- ----- 0.197 RESID 12 (N): ----- 0.064 ----- ----- ----- 0.375 RESID 13 (E): ----- 0.200 ----- ----- ----- 0.365 RESID 14 (N): ----- -0.115 ----- ----- ----- 0.301 RESID 15 (N): ----- 0.027 ----- ----- ----- 0.405 RESID 16 (D): ----- 0.214 ----- ----- ----- 0.056 RESID 17 (K): ----- 0.206 ----- ----- ----- -0.639 RESID 18 (S): ----- -0.353 ----- ----- ----- 0.209 RESID 19 (E): ----- -0.305 ----- ----- ----- -0.237 RESID 20 (L): ----- -0.307 ----- ----- ----- -0.949 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 19 Average Difference: 0.093 +/- 0.232 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: 0.476 ppm Count: 19 Average Difference: 0.034 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.863 -0.233 RESID 2 (D): H 8.470 8.470 8.681 -0.211 RESID 3 (N): HA 4.490 4.490 4.855 -0.365 RESID 3 (N): H 8.220 8.220 8.533 -0.313 RESID 4 (I): HA 3.840 3.840 3.627 0.213 RESID 4 (I): H 7.990 7.990 8.681 -0.691 RESID 5 (L): HA 4.030 4.030 4.143 -0.113 RESID 5 (L): H 7.510 7.510 7.830 -0.320 RESID 6 (V): HA 3.590 3.590 3.698 -0.108 RESID 6 (V): H 7.410 7.410 8.113 -0.703 RESID 7 (K): HA 3.910 3.910 4.153 -0.243 RESID 7 (K): H 7.660 7.660 8.096 -0.436 RESID 8 (M): HA 4.020 4.020 4.340 -0.320 RESID 8 (M): H 8.260 8.260 7.618 0.642 RESID 9 (F): HA 4.290 4.290 4.115 0.175 RESID 9 (F): H 8.360 8.360 7.876 0.484 RESID 10 (K): HA 4.020 4.020 4.040 -0.020 RESID 10 (K): H 8.470 8.470 8.229 0.241 RESID 11 (T): HA 4.020 4.020 3.987 0.033 RESID 11 (T): H 7.970 7.970 7.671 0.299 RESID 12 (N): HA 4.500 4.500 4.454 0.046 RESID 12 (N): H 8.080 8.080 7.660 0.420 RESID 13 (E): HA 4.040 4.040 3.937 0.103 RESID 13 (E): H 8.080 8.080 7.717 0.363 RESID 14 (N): HA 4.490 4.490 4.677 -0.187 RESID 14 (N): H 8.000 8.000 7.704 0.296 RESID 15 (N): HA 4.570 4.570 4.517 0.053 RESID 15 (N): H 8.060 8.060 7.825 0.235 RESID 16 (D): HA 4.570 4.570 4.799 -0.229 RESID 16 (D): H 8.180 8.180 7.573 0.607 RESID 17 (K): HA 4.130 4.130 4.402 -0.272 RESID 17 (K): H 8.040 8.040 8.091 -0.051 RESID 18 (S): HA 4.210 4.210 4.397 -0.187 RESID 18 (S): H 8.010 8.010 8.449 -0.439 RESID 19 (E): HA 4.210 4.210 4.548 -0.338 RESID 19 (E): H 7.940 7.940 8.543 -0.603 RESID 20 (L): HA 4.220 4.220 4.344 -0.124 RESID 20 (L): H 7.800 7.800 8.711 -0.911 N HA C CA CB H RESID 3 (N): ----- -0.365 ----- ----- ----- -0.313 RESID 4 (I): ----- 0.213 ----- ----- ----- -0.691 RESID 5 (L): ----- -0.113 ----- ----- ----- -0.320 RESID 6 (V): ----- -0.108 ----- ----- ----- -0.703 RESID 7 (K): ----- -0.243 ----- ----- ----- -0.436 RESID 8 (M): ----- -0.320 ----- ----- ----- 0.642 RESID 9 (F): ----- 0.175 ----- ----- ----- 0.484 RESID 10 (K): ----- -0.020 ----- ----- ----- 0.241 RESID 11 (T): ----- 0.033 ----- ----- ----- 0.299 RESID 12 (N): ----- 0.046 ----- ----- ----- 0.420 RESID 13 (E): ----- 0.103 ----- ----- ----- 0.363 RESID 14 (N): ----- -0.187 ----- ----- ----- 0.296 RESID 15 (N): ----- 0.053 ----- ----- ----- 0.235 RESID 16 (D): ----- -0.229 ----- ----- ----- 0.607 RESID 17 (K): ----- -0.272 ----- ----- ----- -0.051 RESID 18 (S): ----- -0.187 ----- ----- ----- -0.439 RESID 19 (E): ----- -0.338 ----- ----- ----- -0.603 RESID 20 (L): ----- -0.124 ----- ----- ----- -0.911 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 19 Average Difference: 0.111 +/- 0.176 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: 19 Average Difference: 0.057 +/- 0.491 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.690 -0.060 RESID 2 (D): H 8.470 8.470 8.561 -0.091 RESID 3 (N): HA 4.490 4.490 4.754 -0.264 RESID 3 (N): H 8.220 8.220 8.281 -0.061 RESID 4 (I): HA 3.840 3.840 3.908 -0.068 RESID 4 (I): H 7.990 7.990 8.891 -0.901 RESID 5 (L): HA 4.030 4.030 4.197 -0.167 RESID 5 (L): H 7.510 7.510 7.826 -0.316 RESID 6 (V): HA 3.590 3.590 3.549 0.041 RESID 6 (V): H 7.410 7.410 7.664 -0.254 RESID 7 (K): HA 3.910 3.910 4.144 -0.234 RESID 7 (K): H 7.660 7.660 7.791 -0.131 RESID 8 (M): HA 4.020 4.020 4.338 -0.318 RESID 8 (M): H 8.260 8.260 7.632 0.628 RESID 9 (F): HA 4.290 4.290 4.112 0.178 RESID 9 (F): H 8.360 8.360 8.028 0.332 RESID 10 (K): HA 4.020 4.020 4.087 -0.067 RESID 10 (K): H 8.470 8.470 8.346 0.124 RESID 11 (T): HA 4.020 4.020 4.000 0.020 RESID 11 (T): H 7.970 7.970 7.806 0.164 RESID 12 (N): HA 4.500 4.500 4.435 0.065 RESID 12 (N): H 8.080 8.080 7.613 0.467 RESID 13 (E): HA 4.040 4.040 3.936 0.104 RESID 13 (E): H 8.080 8.080 7.660 0.420 RESID 14 (N): HA 4.490 4.490 4.503 -0.013 RESID 14 (N): H 8.000 8.000 7.728 0.272 RESID 15 (N): HA 4.570 4.570 4.472 0.098 RESID 15 (N): H 8.060 8.060 7.720 0.340 RESID 16 (D): HA 4.570 4.570 4.728 -0.158 RESID 16 (D): H 8.180 8.180 7.796 0.384 RESID 17 (K): HA 4.130 4.130 4.459 -0.329 RESID 17 (K): H 8.040 8.040 7.414 0.626 RESID 18 (S): HA 4.210 4.210 4.403 -0.193 RESID 18 (S): H 8.010 8.010 7.913 0.097 RESID 19 (E): HA 4.210 4.210 4.498 -0.288 RESID 19 (E): H 7.940 7.940 8.306 -0.366 RESID 20 (L): HA 4.220 4.220 4.641 -0.421 RESID 20 (L): H 7.800 7.800 8.494 -0.694 N HA C CA CB H RESID 3 (N): ----- -0.264 ----- ----- ----- -0.061 RESID 4 (I): ----- -0.068 ----- ----- ----- -0.901 RESID 5 (L): ----- -0.167 ----- ----- ----- -0.316 RESID 6 (V): ----- 0.041 ----- ----- ----- -0.254 RESID 7 (K): ----- -0.234 ----- ----- ----- -0.131 RESID 8 (M): ----- -0.318 ----- ----- ----- 0.628 RESID 9 (F): ----- 0.178 ----- ----- ----- 0.332 RESID 10 (K): ----- -0.067 ----- ----- ----- 0.124 RESID 11 (T): ----- 0.020 ----- ----- ----- 0.164 RESID 12 (N): ----- 0.065 ----- ----- ----- 0.467 RESID 13 (E): ----- 0.104 ----- ----- ----- 0.420 RESID 14 (N): ----- -0.013 ----- ----- ----- 0.272 RESID 15 (N): ----- 0.098 ----- ----- ----- 0.340 RESID 16 (D): ----- -0.158 ----- ----- ----- 0.384 RESID 17 (K): ----- -0.329 ----- ----- ----- 0.626 RESID 18 (S): ----- -0.193 ----- ----- ----- 0.097 RESID 19 (E): ----- -0.288 ----- ----- ----- -0.366 RESID 20 (L): ----- -0.421 ----- ----- ----- -0.694 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 19 Average Difference: 0.109 +/- 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: 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: 0.417 ppm Count: 19 Average Difference: -0.055 +/- 0.425 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.885 -0.255 RESID 2 (D): H 8.470 8.470 8.571 -0.101 RESID 3 (N): HA 4.490 4.490 4.972 -0.482 RESID 3 (N): H 8.220 8.220 8.659 -0.439 RESID 4 (I): HA 3.840 3.840 3.731 0.109 RESID 4 (I): H 7.990 7.990 8.322 -0.332 RESID 5 (L): HA 4.030 4.030 4.114 -0.084 RESID 5 (L): H 7.510 7.510 7.766 -0.256 RESID 6 (V): HA 3.590 3.590 3.732 -0.142 RESID 6 (V): H 7.410 7.410 7.956 -0.546 RESID 7 (K): HA 3.910 3.910 4.181 -0.271 RESID 7 (K): H 7.660 7.660 8.162 -0.502 RESID 8 (M): HA 4.020 4.020 4.360 -0.340 RESID 8 (M): H 8.260 8.260 7.725 0.535 RESID 9 (F): HA 4.290 4.290 4.089 0.201 RESID 9 (F): H 8.360 8.360 7.845 0.515 RESID 10 (K): HA 4.020 4.020 3.972 0.048 RESID 10 (K): H 8.470 8.470 8.029 0.441 RESID 11 (T): HA 4.020 4.020 4.010 0.010 RESID 11 (T): H 7.970 7.970 7.642 0.328 RESID 12 (N): HA 4.500 4.500 4.414 0.086 RESID 12 (N): H 8.080 8.080 7.714 0.366 RESID 13 (E): HA 4.040 4.040 3.914 0.126 RESID 13 (E): H 8.080 8.080 7.575 0.505 RESID 14 (N): HA 4.490 4.490 4.522 -0.032 RESID 14 (N): H 8.000 8.000 7.797 0.203 RESID 15 (N): HA 4.570 4.570 4.540 0.030 RESID 15 (N): H 8.060 8.060 7.728 0.332 RESID 16 (D): HA 4.570 4.570 4.329 0.241 RESID 16 (D): H 8.180 8.180 8.139 0.041 RESID 17 (K): HA 4.130 4.130 3.952 0.178 RESID 17 (K): H 8.040 8.040 8.586 -0.546 RESID 18 (S): HA 4.210 4.210 4.558 -0.348 RESID 18 (S): H 8.010 8.010 7.909 0.101 RESID 19 (E): HA 4.210 4.210 4.523 -0.313 RESID 19 (E): H 7.940 7.940 8.239 -0.299 RESID 20 (L): HA 4.220 4.220 4.542 -0.322 RESID 20 (L): H 7.800 7.800 8.594 -0.794 N HA C CA CB H RESID 3 (N): ----- -0.482 ----- ----- ----- -0.439 RESID 4 (I): ----- 0.109 ----- ----- ----- -0.332 RESID 5 (L): ----- -0.084 ----- ----- ----- -0.256 RESID 6 (V): ----- -0.142 ----- ----- ----- -0.546 RESID 7 (K): ----- -0.271 ----- ----- ----- -0.502 RESID 8 (M): ----- -0.340 ----- ----- ----- 0.535 RESID 9 (F): ----- 0.201 ----- ----- ----- 0.515 RESID 10 (K): ----- 0.048 ----- ----- ----- 0.441 RESID 11 (T): ----- 0.010 ----- ----- ----- 0.328 RESID 12 (N): ----- 0.086 ----- ----- ----- 0.366 RESID 13 (E): ----- 0.126 ----- ----- ----- 0.505 RESID 14 (N): ----- -0.032 ----- ----- ----- 0.203 RESID 15 (N): ----- 0.030 ----- ----- ----- 0.332 RESID 16 (D): ----- 0.241 ----- ----- ----- 0.041 RESID 17 (K): ----- 0.178 ----- ----- ----- -0.546 RESID 18 (S): ----- -0.348 ----- ----- ----- 0.101 RESID 19 (E): ----- -0.313 ----- ----- ----- -0.299 RESID 20 (L): ----- -0.322 ----- ----- ----- -0.794 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 19 Average Difference: 0.082 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 19 Average Difference: 0.024 +/- 0.431 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.895 -0.265 RESID 2 (D): H 8.470 8.470 8.601 -0.131 RESID 3 (N): HA 4.490 4.490 4.753 -0.263 RESID 3 (N): H 8.220 8.220 8.229 -0.009 RESID 4 (I): HA 3.840 3.840 3.847 -0.007 RESID 4 (I): H 7.990 7.990 8.783 -0.793 RESID 5 (L): HA 4.030 4.030 4.044 -0.014 RESID 5 (L): H 7.510 7.510 7.803 -0.293 RESID 6 (V): HA 3.590 3.590 3.595 -0.005 RESID 6 (V): H 7.410 7.410 7.450 -0.040 RESID 7 (K): HA 3.910 3.910 4.129 -0.219 RESID 7 (K): H 7.660 7.660 7.765 -0.105 RESID 8 (M): HA 4.020 4.020 4.324 -0.304 RESID 8 (M): H 8.260 8.260 7.652 0.608 RESID 9 (F): HA 4.290 4.290 4.122 0.168 RESID 9 (F): H 8.360 8.360 7.854 0.506 RESID 10 (K): HA 4.020 4.020 3.944 0.076 RESID 10 (K): H 8.470 8.470 8.130 0.340 RESID 11 (T): HA 4.020 4.020 3.924 0.096 RESID 11 (T): H 7.970 7.970 7.788 0.182 RESID 12 (N): HA 4.500 4.500 4.409 0.091 RESID 12 (N): H 8.080 8.080 7.688 0.392 RESID 13 (E): HA 4.040 4.040 3.936 0.104 RESID 13 (E): H 8.080 8.080 7.616 0.464 RESID 14 (N): HA 4.490 4.490 4.417 0.073 RESID 14 (N): H 8.000 8.000 7.783 0.217 RESID 15 (N): HA 4.570 4.570 4.416 0.154 RESID 15 (N): H 8.060 8.060 7.713 0.347 RESID 16 (D): HA 4.570 4.570 4.774 -0.204 RESID 16 (D): H 8.180 8.180 7.710 0.470 RESID 17 (K): HA 4.130 4.130 4.459 -0.329 RESID 17 (K): H 8.040 8.040 7.634 0.406 RESID 18 (S): HA 4.210 4.210 4.386 -0.176 RESID 18 (S): H 8.010 8.010 8.014 -0.004 RESID 19 (E): HA 4.210 4.210 4.532 -0.322 RESID 19 (E): H 7.940 7.940 8.414 -0.474 RESID 20 (L): HA 4.220 4.220 4.253 -0.033 RESID 20 (L): H 7.800 7.800 8.577 -0.777 N HA C CA CB H RESID 3 (N): ----- -0.263 ----- ----- ----- -0.009 RESID 4 (I): ----- -0.007 ----- ----- ----- -0.793 RESID 5 (L): ----- -0.014 ----- ----- ----- -0.293 RESID 6 (V): ----- -0.005 ----- ----- ----- -0.040 RESID 7 (K): ----- -0.219 ----- ----- ----- -0.105 RESID 8 (M): ----- -0.304 ----- ----- ----- 0.608 RESID 9 (F): ----- 0.168 ----- ----- ----- 0.506 RESID 10 (K): ----- 0.076 ----- ----- ----- 0.340 RESID 11 (T): ----- 0.096 ----- ----- ----- 0.182 RESID 12 (N): ----- 0.091 ----- ----- ----- 0.392 RESID 13 (E): ----- 0.104 ----- ----- ----- 0.464 RESID 14 (N): ----- 0.073 ----- ----- ----- 0.217 RESID 15 (N): ----- 0.154 ----- ----- ----- 0.347 RESID 16 (D): ----- -0.204 ----- ----- ----- 0.470 RESID 17 (K): ----- -0.329 ----- ----- ----- 0.406 RESID 18 (S): ----- -0.176 ----- ----- ----- -0.004 RESID 19 (E): ----- -0.322 ----- ----- ----- -0.474 RESID 20 (L): ----- -0.033 ----- ----- ----- -0.777 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 19 Average Difference: 0.073 +/- 0.176 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: 0.415 ppm Count: 19 Average Difference: -0.069 +/- 0.420 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.630 4.630 4.878 -0.248 RESID 2 (D): H 8.470 8.470 8.567 -0.097 RESID 3 (N): HA 4.490 4.490 4.791 -0.301 RESID 3 (N): H 8.220 8.220 8.426 -0.206 RESID 4 (I): HA 3.840 3.840 3.903 -0.063 RESID 4 (I): H 7.990 7.990 8.867 -0.877 RESID 5 (L): HA 4.030 4.030 4.199 -0.169 RESID 5 (L): H 7.510 7.510 8.028 -0.518 RESID 6 (V): HA 3.590 3.590 3.565 0.025 RESID 6 (V): H 7.410 7.410 7.579 -0.169 RESID 7 (K): HA 3.910 3.910 4.163 -0.253 RESID 7 (K): H 7.660 7.660 7.870 -0.210 RESID 8 (M): HA 4.020 4.020 4.346 -0.326 RESID 8 (M): H 8.260 8.260 7.697 0.563 RESID 9 (F): HA 4.290 4.290 4.104 0.186 RESID 9 (F): H 8.360 8.360 7.918 0.442 RESID 10 (K): HA 4.020 4.020 3.937 0.083 RESID 10 (K): H 8.470 8.470 8.386 0.084 RESID 11 (T): HA 4.020 4.020 3.999 0.021 RESID 11 (T): H 7.970 7.970 7.722 0.248 RESID 12 (N): HA 4.500 4.500 4.459 0.041 RESID 12 (N): H 8.080 8.080 7.726 0.354 RESID 13 (E): HA 4.040 4.040 3.900 0.140 RESID 13 (E): H 8.080 8.080 7.720 0.360 RESID 14 (N): HA 4.490 4.490 4.502 -0.012 RESID 14 (N): H 8.000 8.000 7.686 0.314 RESID 15 (N): HA 4.570 4.570 4.451 0.119 RESID 15 (N): H 8.060 8.060 7.665 0.395 RESID 16 (D): HA 4.570 4.570 4.696 -0.126 RESID 16 (D): H 8.180 8.180 7.711 0.469 RESID 17 (K): HA 4.130 4.130 4.501 -0.371 RESID 17 (K): H 8.040 8.040 7.492 0.548 RESID 18 (S): HA 4.210 4.210 4.362 -0.152 RESID 18 (S): H 8.010 8.010 7.949 0.061 RESID 19 (E): HA 4.210 4.210 4.494 -0.284 RESID 19 (E): H 7.940 7.940 8.311 -0.371 RESID 20 (L): HA 4.220 4.220 4.611 -0.391 RESID 20 (L): H 7.800 7.800 8.253 -0.453 N HA C CA CB H RESID 3 (N): ----- -0.301 ----- ----- ----- -0.206 RESID 4 (I): ----- -0.063 ----- ----- ----- -0.877 RESID 5 (L): ----- -0.169 ----- ----- ----- -0.518 RESID 6 (V): ----- 0.025 ----- ----- ----- -0.169 RESID 7 (K): ----- -0.253 ----- ----- ----- -0.210 RESID 8 (M): ----- -0.326 ----- ----- ----- 0.563 RESID 9 (F): ----- 0.186 ----- ----- ----- 0.442 RESID 10 (K): ----- 0.083 ----- ----- ----- 0.084 RESID 11 (T): ----- 0.021 ----- ----- ----- 0.248 RESID 12 (N): ----- 0.041 ----- ----- ----- 0.354 RESID 13 (E): ----- 0.140 ----- ----- ----- 0.360 RESID 14 (N): ----- -0.012 ----- ----- ----- 0.314 RESID 15 (N): ----- 0.119 ----- ----- ----- 0.395 RESID 16 (D): ----- -0.126 ----- ----- ----- 0.469 RESID 17 (K): ----- -0.371 ----- ----- ----- 0.548 RESID 18 (S): ----- -0.152 ----- ----- ----- 0.061 RESID 19 (E): ----- -0.284 ----- ----- ----- -0.371 RESID 20 (L): ----- -0.391 ----- ----- ----- -0.453 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: 19 Average Difference: 0.109 +/- 0.185 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: 0.405 ppm Count: 19 Average Difference: -0.049 +/- 0.413 ppm