For BMRB entry 19583: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.171 0.129 RESID 3 (K): HA 4.270 4.270 4.175 0.095 RESID 3 (K): H 8.190 8.190 8.401 -0.211 RESID 4 (N): HA 4.740 4.740 4.824 -0.084 RESID 4 (N): H 8.560 8.560 8.020 0.540 RESID 5 (W): HA 4.400 4.400 4.514 -0.114 RESID 5 (W): H 8.540 8.540 7.841 0.699 RESID 6 (F): HA 4.410 4.410 4.378 0.032 RESID 6 (F): H 7.480 7.480 8.025 -0.545 RESID 7 (D): HA 4.640 4.640 4.586 0.054 RESID 7 (D): H 7.820 7.820 7.918 -0.098 RESID 8 (I): HA 3.940 3.940 2.621 1.319 RESID 8 (I): H 8.190 8.190 7.751 0.439 RESID 9 (T): HA 3.940 3.940 3.776 0.164 RESID 9 (T): H 8.210 8.210 7.782 0.428 RESID 10 (N): HA 4.660 4.660 4.528 0.132 RESID 10 (N): H 8.280 8.280 7.787 0.493 RESID 11 (W): HA 4.740 4.740 5.161 -0.421 RESID 11 (W): H 8.040 8.040 7.061 0.979 RESID 12 (L): HA 4.070 4.070 3.866 0.204 RESID 12 (L): H 8.130 8.130 7.935 0.195 RESID 13 (W): HA 4.060 4.060 4.162 -0.102 RESID 13 (W): H 8.270 8.270 7.881 0.389 RESID 14 (Y): HA 4.050 4.050 3.969 0.081 RESID 14 (Y): H 7.620 7.620 7.500 0.120 RESID 15 (I): HA 3.770 3.770 3.883 -0.113 RESID 15 (I): H 8.220 8.220 7.450 0.770 RESID 16 (K): HA 3.830 3.830 4.052 -0.222 RESID 16 (K): H 8.430 8.430 8.018 0.412 RESID 17 (L): HA 3.870 3.870 3.797 0.073 RESID 17 (L): H 7.730 7.730 7.942 -0.212 RESID 18 (F): HA 4.060 4.060 4.085 -0.025 RESID 18 (F): H 8.370 8.370 8.023 0.347 RESID 19 (I): HA 3.450 3.450 3.399 0.051 RESID 19 (I): H 8.480 8.480 7.495 0.985 RESID 20 (M): HA 4.060 4.060 4.072 -0.012 RESID 20 (M): H 8.140 8.140 7.424 0.716 RESID 21 (I): HA 3.670 3.670 3.886 -0.216 RESID 21 (I): H 8.340 8.340 8.133 0.207 RESID 22 (V): HA 3.400 3.400 3.936 -0.536 RESID 22 (V): H 8.400 8.400 7.541 0.859 RESID 23 (G): H 8.570 8.570 8.047 0.523 RESID 24 (G): H 7.860 7.860 8.059 -0.199 RESID 25 (L): HA 4.110 4.110 4.315 -0.205 RESID 25 (L): H 8.000 8.000 7.690 0.310 RESID 26 (V): HA 3.720 3.720 3.291 0.429 RESID 26 (V): H 8.190 8.190 7.492 0.698 RESID 27 (K): HA 4.080 4.080 4.040 0.040 RESID 27 (K): H 7.730 7.730 8.077 -0.347 N HA C CA CB H RESID 3 (K): ----- 0.095 ----- ----- ----- -0.211 RESID 4 (N): ----- -0.084 ----- ----- ----- 0.540 RESID 5 (W): ----- -0.114 ----- ----- ----- 0.699 RESID 6 (F): ----- 0.032 ----- ----- ----- -0.545 RESID 7 (D): ----- 0.054 ----- ----- ----- -0.098 RESID 8 (I): ----- 1.319 ----- ----- ----- 0.439 RESID 9 (T): ----- 0.164 ----- ----- ----- 0.428 RESID 10 (N): ----- 0.132 ----- ----- ----- 0.493 RESID 11 (W): ----- -0.421 ----- ----- ----- 0.979 RESID 12 (L): ----- 0.204 ----- ----- ----- 0.195 RESID 13 (W): ----- -0.102 ----- ----- ----- 0.389 RESID 14 (Y): ----- 0.081 ----- ----- ----- 0.120 RESID 15 (I): ----- -0.113 ----- ----- ----- 0.770 RESID 16 (K): ----- -0.222 ----- ----- ----- 0.412 RESID 17 (L): ----- 0.073 ----- ----- ----- -0.212 RESID 18 (F): ----- -0.025 ----- ----- ----- 0.347 RESID 19 (I): ----- 0.051 ----- ----- ----- 0.985 RESID 20 (M): ----- -0.012 ----- ----- ----- 0.716 RESID 21 (I): ----- -0.216 ----- ----- ----- 0.207 RESID 22 (V): ----- -0.536 ----- ----- ----- 0.859 RESID 23 (G): ----- ----- ----- ----- ----- 0.523 RESID 24 (G): ----- ----- ----- ----- ----- -0.199 RESID 25 (L): ----- -0.205 ----- ----- ----- 0.310 RESID 26 (V): ----- 0.429 ----- ----- ----- 0.698 RESID 27 (K): ----- 0.040 ----- ----- ----- -0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 27 Average Difference: -0.045 +/- 0.336 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: 0.534 ppm Count: 25 Average Difference: -0.340 +/- 0.420 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.197 0.103 RESID 3 (K): HA 4.270 4.270 4.216 0.054 RESID 3 (K): H 8.190 8.190 8.516 -0.326 RESID 4 (N): HA 4.740 4.740 5.134 -0.394 RESID 4 (N): H 8.560 8.560 8.053 0.507 RESID 5 (W): HA 4.400 4.400 4.463 -0.063 RESID 5 (W): H 8.540 8.540 8.121 0.419 RESID 6 (F): HA 4.410 4.410 4.541 -0.131 RESID 6 (F): H 7.480 7.480 8.085 -0.605 RESID 7 (D): HA 4.640 4.640 4.645 -0.005 RESID 7 (D): H 7.820 7.820 7.640 0.180 RESID 8 (I): HA 3.940 3.940 2.742 1.198 RESID 8 (I): H 8.190 8.190 7.567 0.623 RESID 9 (T): HA 3.940 3.940 3.822 0.118 RESID 9 (T): H 8.210 8.210 7.907 0.303 RESID 10 (N): HA 4.660 4.660 4.584 0.076 RESID 10 (N): H 8.280 8.280 7.945 0.335 RESID 11 (W): HA 4.740 4.740 5.182 -0.442 RESID 11 (W): H 8.040 8.040 7.240 0.800 RESID 12 (L): HA 4.070 4.070 3.894 0.176 RESID 12 (L): H 8.130 8.130 7.966 0.164 RESID 13 (W): HA 4.060 4.060 4.165 -0.105 RESID 13 (W): H 8.270 8.270 7.879 0.391 RESID 14 (Y): HA 4.050 4.050 3.964 0.086 RESID 14 (Y): H 7.620 7.620 7.528 0.092 RESID 15 (I): HA 3.770 3.770 3.844 -0.074 RESID 15 (I): H 8.220 8.220 7.521 0.699 RESID 16 (K): HA 3.830 3.830 4.021 -0.191 RESID 16 (K): H 8.430 8.430 7.987 0.443 RESID 17 (L): HA 3.870 3.870 3.783 0.087 RESID 17 (L): H 7.730 7.730 8.050 -0.320 RESID 18 (F): HA 4.060 4.060 4.075 -0.015 RESID 18 (F): H 8.370 8.370 8.169 0.201 RESID 19 (I): HA 3.450 3.450 3.368 0.082 RESID 19 (I): H 8.480 8.480 7.410 1.070 RESID 20 (M): HA 4.060 4.060 4.074 -0.014 RESID 20 (M): H 8.140 8.140 7.148 0.992 RESID 21 (I): HA 3.670 3.670 3.897 -0.227 RESID 21 (I): H 8.340 8.340 8.228 0.112 RESID 22 (V): HA 3.400 3.400 3.966 -0.566 RESID 22 (V): H 8.400 8.400 7.632 0.768 RESID 23 (G): H 8.570 8.570 8.029 0.541 RESID 24 (G): H 7.860 7.860 8.100 -0.240 RESID 25 (L): HA 4.110 4.110 4.310 -0.200 RESID 25 (L): H 8.000 8.000 7.659 0.341 RESID 26 (V): HA 3.720 3.720 3.426 0.294 RESID 26 (V): H 8.190 8.190 7.599 0.591 RESID 27 (K): HA 4.080 4.080 4.111 -0.031 RESID 27 (K): H 7.730 7.730 8.237 -0.507 N HA C CA CB H RESID 3 (K): ----- 0.054 ----- ----- ----- -0.326 RESID 4 (N): ----- -0.394 ----- ----- ----- 0.507 RESID 5 (W): ----- -0.063 ----- ----- ----- 0.419 RESID 6 (F): ----- -0.131 ----- ----- ----- -0.605 RESID 7 (D): ----- -0.005 ----- ----- ----- 0.180 RESID 8 (I): ----- 1.198 ----- ----- ----- 0.623 RESID 9 (T): ----- 0.118 ----- ----- ----- 0.303 RESID 10 (N): ----- 0.076 ----- ----- ----- 0.335 RESID 11 (W): ----- -0.442 ----- ----- ----- 0.800 RESID 12 (L): ----- 0.176 ----- ----- ----- 0.164 RESID 13 (W): ----- -0.105 ----- ----- ----- 0.391 RESID 14 (Y): ----- 0.086 ----- ----- ----- 0.092 RESID 15 (I): ----- -0.074 ----- ----- ----- 0.699 RESID 16 (K): ----- -0.191 ----- ----- ----- 0.443 RESID 17 (L): ----- 0.087 ----- ----- ----- -0.320 RESID 18 (F): ----- -0.015 ----- ----- ----- 0.201 RESID 19 (I): ----- 0.082 ----- ----- ----- 1.070 RESID 20 (M): ----- -0.014 ----- ----- ----- 0.992 RESID 21 (I): ----- -0.227 ----- ----- ----- 0.112 RESID 22 (V): ----- -0.566 ----- ----- ----- 0.768 RESID 23 (G): ----- ----- ----- ----- ----- 0.541 RESID 24 (G): ----- ----- ----- ----- ----- -0.240 RESID 25 (L): ----- -0.200 ----- ----- ----- 0.341 RESID 26 (V): ----- 0.294 ----- ----- ----- 0.591 RESID 27 (K): ----- -0.031 ----- ----- ----- -0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 27 Average Difference: -0.012 +/- 0.323 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: 0.529 ppm Count: 25 Average Difference: -0.303 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.224 0.076 RESID 3 (K): HA 4.270 4.270 4.207 0.063 RESID 3 (K): H 8.190 8.190 8.394 -0.204 RESID 4 (N): HA 4.740 4.740 4.827 -0.087 RESID 4 (N): H 8.560 8.560 8.006 0.554 RESID 5 (W): HA 4.400 4.400 4.506 -0.106 RESID 5 (W): H 8.540 8.540 8.002 0.538 RESID 6 (F): HA 4.410 4.410 4.483 -0.073 RESID 6 (F): H 7.480 7.480 7.572 -0.092 RESID 7 (D): HA 4.640 4.640 4.592 0.048 RESID 7 (D): H 7.820 7.820 7.671 0.149 RESID 8 (I): HA 3.940 3.940 2.792 1.148 RESID 8 (I): H 8.190 8.190 7.864 0.326 RESID 9 (T): HA 3.940 3.940 3.852 0.088 RESID 9 (T): H 8.210 8.210 7.827 0.383 RESID 10 (N): HA 4.660 4.660 4.509 0.151 RESID 10 (N): H 8.280 8.280 7.854 0.426 RESID 11 (W): HA 4.740 4.740 5.189 -0.449 RESID 11 (W): H 8.040 8.040 7.140 0.900 RESID 12 (L): HA 4.070 4.070 3.892 0.178 RESID 12 (L): H 8.130 8.130 7.943 0.187 RESID 13 (W): HA 4.060 4.060 4.165 -0.105 RESID 13 (W): H 8.270 8.270 7.890 0.380 RESID 14 (Y): HA 4.050 4.050 3.964 0.086 RESID 14 (Y): H 7.620 7.620 7.532 0.088 RESID 15 (I): HA 3.770 3.770 3.857 -0.087 RESID 15 (I): H 8.220 8.220 7.507 0.713 RESID 16 (K): HA 3.830 3.830 4.019 -0.189 RESID 16 (K): H 8.430 8.430 8.010 0.420 RESID 17 (L): HA 3.870 3.870 3.785 0.085 RESID 17 (L): H 7.730 7.730 8.047 -0.317 RESID 18 (F): HA 4.060 4.060 4.073 -0.013 RESID 18 (F): H 8.370 8.370 8.153 0.217 RESID 19 (I): HA 3.450 3.450 3.352 0.098 RESID 19 (I): H 8.480 8.480 7.431 1.049 RESID 20 (M): HA 4.060 4.060 4.061 -0.001 RESID 20 (M): H 8.140 8.140 7.182 0.958 RESID 21 (I): HA 3.670 3.670 3.892 -0.222 RESID 21 (I): H 8.340 8.340 8.196 0.144 RESID 22 (V): HA 3.400 3.400 3.961 -0.561 RESID 22 (V): H 8.400 8.400 7.586 0.814 RESID 23 (G): H 8.570 8.570 8.023 0.547 RESID 24 (G): H 7.860 7.860 8.062 -0.202 RESID 25 (L): HA 4.110 4.110 4.344 -0.234 RESID 25 (L): H 8.000 8.000 7.668 0.332 RESID 26 (V): HA 3.720 3.720 3.483 0.237 RESID 26 (V): H 8.190 8.190 7.626 0.564 RESID 27 (K): HA 4.080 4.080 4.074 0.006 RESID 27 (K): H 7.730 7.730 8.107 -0.377 N HA C CA CB H RESID 3 (K): ----- 0.063 ----- ----- ----- -0.204 RESID 4 (N): ----- -0.087 ----- ----- ----- 0.554 RESID 5 (W): ----- -0.106 ----- ----- ----- 0.538 RESID 6 (F): ----- -0.073 ----- ----- ----- -0.092 RESID 7 (D): ----- 0.048 ----- ----- ----- 0.149 RESID 8 (I): ----- 1.148 ----- ----- ----- 0.326 RESID 9 (T): ----- 0.088 ----- ----- ----- 0.383 RESID 10 (N): ----- 0.151 ----- ----- ----- 0.426 RESID 11 (W): ----- -0.449 ----- ----- ----- 0.900 RESID 12 (L): ----- 0.178 ----- ----- ----- 0.187 RESID 13 (W): ----- -0.105 ----- ----- ----- 0.380 RESID 14 (Y): ----- 0.086 ----- ----- ----- 0.088 RESID 15 (I): ----- -0.087 ----- ----- ----- 0.713 RESID 16 (K): ----- -0.189 ----- ----- ----- 0.420 RESID 17 (L): ----- 0.085 ----- ----- ----- -0.317 RESID 18 (F): ----- -0.013 ----- ----- ----- 0.217 RESID 19 (I): ----- 0.098 ----- ----- ----- 1.049 RESID 20 (M): ----- -0.001 ----- ----- ----- 0.958 RESID 21 (I): ----- -0.222 ----- ----- ----- 0.144 RESID 22 (V): ----- -0.561 ----- ----- ----- 0.814 RESID 23 (G): ----- ----- ----- ----- ----- 0.547 RESID 24 (G): ----- ----- ----- ----- ----- -0.202 RESID 25 (L): ----- -0.234 ----- ----- ----- 0.332 RESID 26 (V): ----- 0.237 ----- ----- ----- 0.564 RESID 27 (K): ----- 0.006 ----- ----- ----- -0.377 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 27 Average Difference: -0.022 +/- 0.306 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: 0.512 ppm Count: 25 Average Difference: -0.340 +/- 0.390 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.150 0.150 RESID 3 (K): HA 4.270 4.270 4.158 0.112 RESID 3 (K): H 8.190 8.190 8.376 -0.186 RESID 4 (N): HA 4.740 4.740 4.879 -0.139 RESID 4 (N): H 8.560 8.560 8.021 0.539 RESID 5 (W): HA 4.400 4.400 4.483 -0.083 RESID 5 (W): H 8.540 8.540 7.851 0.689 RESID 6 (F): HA 4.410 4.410 4.485 -0.075 RESID 6 (F): H 7.480 7.480 8.092 -0.612 RESID 7 (D): HA 4.640 4.640 4.600 0.040 RESID 7 (D): H 7.820 7.820 7.896 -0.076 RESID 8 (I): HA 3.940 3.940 2.649 1.291 RESID 8 (I): H 8.190 8.190 7.574 0.616 RESID 9 (T): HA 3.940 3.940 3.753 0.187 RESID 9 (T): H 8.210 8.210 7.702 0.508 RESID 10 (N): HA 4.660 4.660 4.532 0.128 RESID 10 (N): H 8.280 8.280 7.817 0.463 RESID 11 (W): HA 4.740 4.740 5.196 -0.456 RESID 11 (W): H 8.040 8.040 7.229 0.811 RESID 12 (L): HA 4.070 4.070 3.904 0.166 RESID 12 (L): H 8.130 8.130 7.860 0.270 RESID 13 (W): HA 4.060 4.060 4.170 -0.110 RESID 13 (W): H 8.270 8.270 7.894 0.376 RESID 14 (Y): HA 4.050 4.050 3.972 0.078 RESID 14 (Y): H 7.620 7.620 7.546 0.074 RESID 15 (I): HA 3.770 3.770 3.833 -0.063 RESID 15 (I): H 8.220 8.220 7.520 0.700 RESID 16 (K): HA 3.830 3.830 4.007 -0.177 RESID 16 (K): H 8.430 8.430 8.028 0.402 RESID 17 (L): HA 3.870 3.870 3.786 0.084 RESID 17 (L): H 7.730 7.730 8.071 -0.341 RESID 18 (F): HA 4.060 4.060 4.075 -0.015 RESID 18 (F): H 8.370 8.370 8.164 0.206 RESID 19 (I): HA 3.450 3.450 3.360 0.090 RESID 19 (I): H 8.480 8.480 7.428 1.052 RESID 20 (M): HA 4.060 4.060 4.073 -0.013 RESID 20 (M): H 8.140 8.140 7.160 0.980 RESID 21 (I): HA 3.670 3.670 3.897 -0.227 RESID 21 (I): H 8.340 8.340 8.215 0.125 RESID 22 (V): HA 3.400 3.400 3.963 -0.563 RESID 22 (V): H 8.400 8.400 7.645 0.755 RESID 23 (G): H 8.570 8.570 8.039 0.531 RESID 24 (G): H 7.860 7.860 8.076 -0.216 RESID 25 (L): HA 4.110 4.110 4.351 -0.241 RESID 25 (L): H 8.000 8.000 7.747 0.253 RESID 26 (V): HA 3.720 3.720 3.431 0.289 RESID 26 (V): H 8.190 8.190 7.673 0.517 RESID 27 (K): HA 4.080 4.080 4.097 -0.017 RESID 27 (K): H 7.730 7.730 8.315 -0.585 N HA C CA CB H RESID 3 (K): ----- 0.112 ----- ----- ----- -0.186 RESID 4 (N): ----- -0.139 ----- ----- ----- 0.539 RESID 5 (W): ----- -0.083 ----- ----- ----- 0.689 RESID 6 (F): ----- -0.075 ----- ----- ----- -0.612 RESID 7 (D): ----- 0.040 ----- ----- ----- -0.076 RESID 8 (I): ----- 1.291 ----- ----- ----- 0.616 RESID 9 (T): ----- 0.187 ----- ----- ----- 0.508 RESID 10 (N): ----- 0.128 ----- ----- ----- 0.463 RESID 11 (W): ----- -0.456 ----- ----- ----- 0.811 RESID 12 (L): ----- 0.166 ----- ----- ----- 0.270 RESID 13 (W): ----- -0.110 ----- ----- ----- 0.376 RESID 14 (Y): ----- 0.078 ----- ----- ----- 0.074 RESID 15 (I): ----- -0.063 ----- ----- ----- 0.700 RESID 16 (K): ----- -0.177 ----- ----- ----- 0.402 RESID 17 (L): ----- 0.084 ----- ----- ----- -0.341 RESID 18 (F): ----- -0.015 ----- ----- ----- 0.206 RESID 19 (I): ----- 0.090 ----- ----- ----- 1.052 RESID 20 (M): ----- -0.013 ----- ----- ----- 0.980 RESID 21 (I): ----- -0.227 ----- ----- ----- 0.125 RESID 22 (V): ----- -0.563 ----- ----- ----- 0.755 RESID 23 (G): ----- ----- ----- ----- ----- 0.531 RESID 24 (G): ----- ----- ----- ----- ----- -0.216 RESID 25 (L): ----- -0.241 ----- ----- ----- 0.253 RESID 26 (V): ----- 0.289 ----- ----- ----- 0.517 RESID 27 (K): ----- -0.017 ----- ----- ----- -0.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 27 Average Difference: -0.035 +/- 0.330 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: 0.543 ppm Count: 25 Average Difference: -0.314 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.234 0.066 RESID 3 (K): HA 4.270 4.270 4.193 0.077 RESID 3 (K): H 8.190 8.190 8.686 -0.496 RESID 4 (N): HA 4.740 4.740 4.770 -0.030 RESID 4 (N): H 8.560 8.560 7.885 0.675 RESID 5 (W): HA 4.400 4.400 4.636 -0.236 RESID 5 (W): H 8.540 8.540 7.789 0.751 RESID 6 (F): HA 4.410 4.410 4.413 -0.003 RESID 6 (F): H 7.480 7.480 7.958 -0.478 RESID 7 (D): HA 4.640 4.640 4.518 0.122 RESID 7 (D): H 7.820 7.820 7.997 -0.177 RESID 8 (I): HA 3.940 3.940 2.719 1.221 RESID 8 (I): H 8.190 8.190 7.833 0.357 RESID 9 (T): HA 3.940 3.940 3.801 0.139 RESID 9 (T): H 8.210 8.210 7.867 0.343 RESID 10 (N): HA 4.660 4.660 4.555 0.105 RESID 10 (N): H 8.280 8.280 7.851 0.429 RESID 11 (W): HA 4.740 4.740 5.185 -0.445 RESID 11 (W): H 8.040 8.040 7.097 0.943 RESID 12 (L): HA 4.070 4.070 3.867 0.203 RESID 12 (L): H 8.130 8.130 7.992 0.138 RESID 13 (W): HA 4.060 4.060 4.161 -0.101 RESID 13 (W): H 8.270 8.270 7.840 0.430 RESID 14 (Y): HA 4.050 4.050 3.959 0.091 RESID 14 (Y): H 7.620 7.620 7.537 0.083 RESID 15 (I): HA 3.770 3.770 3.834 -0.064 RESID 15 (I): H 8.220 8.220 7.520 0.700 RESID 16 (K): HA 3.830 3.830 4.030 -0.200 RESID 16 (K): H 8.430 8.430 8.002 0.428 RESID 17 (L): HA 3.870 3.870 3.781 0.089 RESID 17 (L): H 7.730 7.730 7.995 -0.265 RESID 18 (F): HA 4.060 4.060 4.088 -0.028 RESID 18 (F): H 8.370 8.370 8.067 0.303 RESID 19 (I): HA 3.450 3.450 3.353 0.097 RESID 19 (I): H 8.480 8.480 7.449 1.031 RESID 20 (M): HA 4.060 4.060 4.067 -0.007 RESID 20 (M): H 8.140 8.140 7.404 0.736 RESID 21 (I): HA 3.670 3.670 3.888 -0.218 RESID 21 (I): H 8.340 8.340 8.166 0.174 RESID 22 (V): HA 3.400 3.400 3.903 -0.503 RESID 22 (V): H 8.400 8.400 7.536 0.864 RESID 23 (G): H 8.570 8.570 8.086 0.484 RESID 24 (G): H 7.860 7.860 8.038 -0.178 RESID 25 (L): HA 4.110 4.110 4.351 -0.241 RESID 25 (L): H 8.000 8.000 7.692 0.308 RESID 26 (V): HA 3.720 3.720 3.521 0.199 RESID 26 (V): H 8.190 8.190 7.615 0.575 RESID 27 (K): HA 4.080 4.080 4.120 -0.040 RESID 27 (K): H 7.730 7.730 8.134 -0.404 N HA C CA CB H RESID 3 (K): ----- 0.077 ----- ----- ----- -0.496 RESID 4 (N): ----- -0.030 ----- ----- ----- 0.675 RESID 5 (W): ----- -0.236 ----- ----- ----- 0.751 RESID 6 (F): ----- -0.003 ----- ----- ----- -0.478 RESID 7 (D): ----- 0.122 ----- ----- ----- -0.177 RESID 8 (I): ----- 1.221 ----- ----- ----- 0.357 RESID 9 (T): ----- 0.139 ----- ----- ----- 0.343 RESID 10 (N): ----- 0.105 ----- ----- ----- 0.429 RESID 11 (W): ----- -0.445 ----- ----- ----- 0.943 RESID 12 (L): ----- 0.203 ----- ----- ----- 0.138 RESID 13 (W): ----- -0.101 ----- ----- ----- 0.430 RESID 14 (Y): ----- 0.091 ----- ----- ----- 0.083 RESID 15 (I): ----- -0.064 ----- ----- ----- 0.700 RESID 16 (K): ----- -0.200 ----- ----- ----- 0.428 RESID 17 (L): ----- 0.089 ----- ----- ----- -0.265 RESID 18 (F): ----- -0.028 ----- ----- ----- 0.303 RESID 19 (I): ----- 0.097 ----- ----- ----- 1.031 RESID 20 (M): ----- -0.007 ----- ----- ----- 0.736 RESID 21 (I): ----- -0.218 ----- ----- ----- 0.174 RESID 22 (V): ----- -0.503 ----- ----- ----- 0.864 RESID 23 (G): ----- ----- ----- ----- ----- 0.484 RESID 24 (G): ----- ----- ----- ----- ----- -0.178 RESID 25 (L): ----- -0.241 ----- ----- ----- 0.308 RESID 26 (V): ----- 0.199 ----- ----- ----- 0.575 RESID 27 (K): ----- -0.040 ----- ----- ----- -0.404 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 27 Average Difference: -0.026 +/- 0.314 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: 0.534 ppm Count: 25 Average Difference: -0.310 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.157 0.143 RESID 3 (K): HA 4.270 4.270 4.180 0.090 RESID 3 (K): H 8.190 8.190 8.510 -0.320 RESID 4 (N): HA 4.740 4.740 5.130 -0.390 RESID 4 (N): H 8.560 8.560 8.111 0.449 RESID 5 (W): HA 4.400 4.400 4.501 -0.101 RESID 5 (W): H 8.540 8.540 8.163 0.377 RESID 6 (F): HA 4.410 4.410 4.419 -0.009 RESID 6 (F): H 7.480 7.480 8.095 -0.615 RESID 7 (D): HA 4.640 4.640 4.583 0.057 RESID 7 (D): H 7.820 7.820 7.561 0.259 RESID 8 (I): HA 3.940 3.940 2.702 1.238 RESID 8 (I): H 8.190 8.190 7.702 0.488 RESID 9 (T): HA 3.940 3.940 3.773 0.167 RESID 9 (T): H 8.210 8.210 7.682 0.528 RESID 10 (N): HA 4.660 4.660 4.578 0.082 RESID 10 (N): H 8.280 8.280 7.859 0.421 RESID 11 (W): HA 4.740 4.740 5.173 -0.433 RESID 11 (W): H 8.040 8.040 7.149 0.891 RESID 12 (L): HA 4.070 4.070 3.882 0.188 RESID 12 (L): H 8.130 8.130 8.002 0.128 RESID 13 (W): HA 4.060 4.060 4.163 -0.103 RESID 13 (W): H 8.270 8.270 7.879 0.391 RESID 14 (Y): HA 4.050 4.050 3.963 0.087 RESID 14 (Y): H 7.620 7.620 7.524 0.096 RESID 15 (I): HA 3.770 3.770 3.832 -0.062 RESID 15 (I): H 8.220 8.220 7.501 0.719 RESID 16 (K): HA 3.830 3.830 4.035 -0.205 RESID 16 (K): H 8.430 8.430 8.097 0.333 RESID 17 (L): HA 3.870 3.870 3.788 0.082 RESID 17 (L): H 7.730 7.730 8.088 -0.358 RESID 18 (F): HA 4.060 4.060 4.086 -0.026 RESID 18 (F): H 8.370 8.370 8.056 0.314 RESID 19 (I): HA 3.450 3.450 3.375 0.075 RESID 19 (I): H 8.480 8.480 7.458 1.022 RESID 20 (M): HA 4.060 4.060 4.070 -0.010 RESID 20 (M): H 8.140 8.140 7.271 0.869 RESID 21 (I): HA 3.670 3.670 3.886 -0.216 RESID 21 (I): H 8.340 8.340 8.220 0.120 RESID 22 (V): HA 3.400 3.400 3.959 -0.559 RESID 22 (V): H 8.400 8.400 7.508 0.892 RESID 23 (G): H 8.570 8.570 8.003 0.567 RESID 24 (G): H 7.860 7.860 8.062 -0.202 RESID 25 (L): HA 4.110 4.110 4.318 -0.208 RESID 25 (L): H 8.000 8.000 7.701 0.299 RESID 26 (V): HA 3.720 3.720 3.466 0.254 RESID 26 (V): H 8.190 8.190 7.651 0.539 RESID 27 (K): HA 4.080 4.080 4.051 0.029 RESID 27 (K): H 7.730 7.730 7.980 -0.250 N HA C CA CB H RESID 3 (K): ----- 0.090 ----- ----- ----- -0.320 RESID 4 (N): ----- -0.390 ----- ----- ----- 0.449 RESID 5 (W): ----- -0.101 ----- ----- ----- 0.377 RESID 6 (F): ----- -0.009 ----- ----- ----- -0.615 RESID 7 (D): ----- 0.057 ----- ----- ----- 0.259 RESID 8 (I): ----- 1.238 ----- ----- ----- 0.488 RESID 9 (T): ----- 0.167 ----- ----- ----- 0.528 RESID 10 (N): ----- 0.082 ----- ----- ----- 0.421 RESID 11 (W): ----- -0.433 ----- ----- ----- 0.891 RESID 12 (L): ----- 0.188 ----- ----- ----- 0.128 RESID 13 (W): ----- -0.103 ----- ----- ----- 0.391 RESID 14 (Y): ----- 0.087 ----- ----- ----- 0.096 RESID 15 (I): ----- -0.062 ----- ----- ----- 0.719 RESID 16 (K): ----- -0.205 ----- ----- ----- 0.333 RESID 17 (L): ----- 0.082 ----- ----- ----- -0.358 RESID 18 (F): ----- -0.026 ----- ----- ----- 0.314 RESID 19 (I): ----- 0.075 ----- ----- ----- 1.022 RESID 20 (M): ----- -0.010 ----- ----- ----- 0.869 RESID 21 (I): ----- -0.216 ----- ----- ----- 0.120 RESID 22 (V): ----- -0.559 ----- ----- ----- 0.892 RESID 23 (G): ----- ----- ----- ----- ----- 0.567 RESID 24 (G): ----- ----- ----- ----- ----- -0.202 RESID 25 (L): ----- -0.208 ----- ----- ----- 0.299 RESID 26 (V): ----- 0.254 ----- ----- ----- 0.539 RESID 27 (K): ----- 0.029 ----- ----- ----- -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 27 Average Difference: -0.024 +/- 0.328 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: 0.523 ppm Count: 25 Average Difference: -0.318 +/- 0.423 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.172 0.128 RESID 3 (K): HA 4.270 4.270 4.181 0.089 RESID 3 (K): H 8.190 8.190 8.676 -0.486 RESID 4 (N): HA 4.740 4.740 5.117 -0.377 RESID 4 (N): H 8.560 8.560 8.122 0.438 RESID 5 (W): HA 4.400 4.400 4.506 -0.106 RESID 5 (W): H 8.540 8.540 8.008 0.532 RESID 6 (F): HA 4.410 4.410 4.444 -0.034 RESID 6 (F): H 7.480 7.480 8.240 -0.760 RESID 7 (D): HA 4.640 4.640 4.625 0.015 RESID 7 (D): H 7.820 7.820 7.604 0.216 RESID 8 (I): HA 3.940 3.940 2.665 1.275 RESID 8 (I): H 8.190 8.190 7.843 0.347 RESID 9 (T): HA 3.940 3.940 3.816 0.124 RESID 9 (T): H 8.210 8.210 7.874 0.336 RESID 10 (N): HA 4.660 4.660 4.578 0.082 RESID 10 (N): H 8.280 8.280 7.994 0.286 RESID 11 (W): HA 4.740 4.740 5.183 -0.443 RESID 11 (W): H 8.040 8.040 7.129 0.911 RESID 12 (L): HA 4.070 4.070 3.883 0.187 RESID 12 (L): H 8.130 8.130 7.990 0.140 RESID 13 (W): HA 4.060 4.060 4.168 -0.108 RESID 13 (W): H 8.270 8.270 7.890 0.380 RESID 14 (Y): HA 4.050 4.050 3.974 0.076 RESID 14 (Y): H 7.620 7.620 7.537 0.083 RESID 15 (I): HA 3.770 3.770 3.837 -0.067 RESID 15 (I): H 8.220 8.220 7.521 0.699 RESID 16 (K): HA 3.830 3.830 4.017 -0.187 RESID 16 (K): H 8.430 8.430 8.050 0.380 RESID 17 (L): HA 3.870 3.870 3.799 0.071 RESID 17 (L): H 7.730 7.730 7.993 -0.263 RESID 18 (F): HA 4.060 4.060 4.083 -0.023 RESID 18 (F): H 8.370 8.370 8.159 0.211 RESID 19 (I): HA 3.450 3.450 3.363 0.087 RESID 19 (I): H 8.480 8.480 7.420 1.060 RESID 20 (M): HA 4.060 4.060 4.059 0.001 RESID 20 (M): H 8.140 8.140 7.227 0.913 RESID 21 (I): HA 3.670 3.670 3.883 -0.213 RESID 21 (I): H 8.340 8.340 8.121 0.219 RESID 22 (V): HA 3.400 3.400 3.943 -0.543 RESID 22 (V): H 8.400 8.400 7.562 0.838 RESID 23 (G): H 8.570 8.570 8.047 0.523 RESID 24 (G): H 7.860 7.860 8.061 -0.201 RESID 25 (L): HA 4.110 4.110 4.341 -0.231 RESID 25 (L): H 8.000 8.000 7.663 0.337 RESID 26 (V): HA 3.720 3.720 3.524 0.196 RESID 26 (V): H 8.190 8.190 7.621 0.569 RESID 27 (K): HA 4.080 4.080 4.068 0.012 RESID 27 (K): H 7.730 7.730 8.056 -0.326 N HA C CA CB H RESID 3 (K): ----- 0.089 ----- ----- ----- -0.486 RESID 4 (N): ----- -0.377 ----- ----- ----- 0.438 RESID 5 (W): ----- -0.106 ----- ----- ----- 0.532 RESID 6 (F): ----- -0.034 ----- ----- ----- -0.760 RESID 7 (D): ----- 0.015 ----- ----- ----- 0.216 RESID 8 (I): ----- 1.275 ----- ----- ----- 0.347 RESID 9 (T): ----- 0.124 ----- ----- ----- 0.336 RESID 10 (N): ----- 0.082 ----- ----- ----- 0.286 RESID 11 (W): ----- -0.443 ----- ----- ----- 0.911 RESID 12 (L): ----- 0.187 ----- ----- ----- 0.140 RESID 13 (W): ----- -0.108 ----- ----- ----- 0.380 RESID 14 (Y): ----- 0.076 ----- ----- ----- 0.083 RESID 15 (I): ----- -0.067 ----- ----- ----- 0.699 RESID 16 (K): ----- -0.187 ----- ----- ----- 0.380 RESID 17 (L): ----- 0.071 ----- ----- ----- -0.263 RESID 18 (F): ----- -0.023 ----- ----- ----- 0.211 RESID 19 (I): ----- 0.087 ----- ----- ----- 1.060 RESID 20 (M): ----- 0.001 ----- ----- ----- 0.913 RESID 21 (I): ----- -0.213 ----- ----- ----- 0.219 RESID 22 (V): ----- -0.543 ----- ----- ----- 0.838 RESID 23 (G): ----- ----- ----- ----- ----- 0.523 RESID 24 (G): ----- ----- ----- ----- ----- -0.201 RESID 25 (L): ----- -0.231 ----- ----- ----- 0.337 RESID 26 (V): ----- 0.196 ----- ----- ----- 0.569 RESID 27 (K): ----- 0.012 ----- ----- ----- -0.326 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 27 Average Difference: -0.019 +/- 0.331 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: 0.528 ppm Count: 25 Average Difference: -0.295 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.215 0.085 RESID 3 (K): HA 4.270 4.270 4.198 0.072 RESID 3 (K): H 8.190 8.190 8.436 -0.246 RESID 4 (N): HA 4.740 4.740 5.192 -0.452 RESID 4 (N): H 8.560 8.560 8.184 0.376 RESID 5 (W): HA 4.400 4.400 4.495 -0.095 RESID 5 (W): H 8.540 8.540 8.099 0.441 RESID 6 (F): HA 4.410 4.410 4.473 -0.063 RESID 6 (F): H 7.480 7.480 8.461 -0.981 RESID 7 (D): HA 4.640 4.640 4.600 0.040 RESID 7 (D): H 7.820 7.820 7.648 0.172 RESID 8 (I): HA 3.940 3.940 2.659 1.281 RESID 8 (I): H 8.190 8.190 7.573 0.617 RESID 9 (T): HA 3.940 3.940 3.777 0.163 RESID 9 (T): H 8.210 8.210 7.754 0.456 RESID 10 (N): HA 4.660 4.660 4.559 0.101 RESID 10 (N): H 8.280 8.280 7.937 0.343 RESID 11 (W): HA 4.740 4.740 5.166 -0.426 RESID 11 (W): H 8.040 8.040 7.235 0.805 RESID 12 (L): HA 4.070 4.070 3.896 0.174 RESID 12 (L): H 8.130 8.130 7.815 0.315 RESID 13 (W): HA 4.060 4.060 4.167 -0.107 RESID 13 (W): H 8.270 8.270 7.891 0.379 RESID 14 (Y): HA 4.050 4.050 3.962 0.088 RESID 14 (Y): H 7.620 7.620 7.513 0.107 RESID 15 (I): HA 3.770 3.770 3.881 -0.111 RESID 15 (I): H 8.220 8.220 7.473 0.747 RESID 16 (K): HA 3.830 3.830 4.048 -0.218 RESID 16 (K): H 8.430 8.430 7.988 0.442 RESID 17 (L): HA 3.870 3.870 3.788 0.083 RESID 17 (L): H 7.730 7.730 8.014 -0.284 RESID 18 (F): HA 4.060 4.060 4.060 0.000 RESID 18 (F): H 8.370 8.370 8.152 0.218 RESID 19 (I): HA 3.450 3.450 3.344 0.106 RESID 19 (I): H 8.480 8.480 7.444 1.036 RESID 20 (M): HA 4.060 4.060 4.060 0.000 RESID 20 (M): H 8.140 8.140 7.185 0.955 RESID 21 (I): HA 3.670 3.670 3.898 -0.228 RESID 21 (I): H 8.340 8.340 8.177 0.163 RESID 22 (V): HA 3.400 3.400 3.954 -0.554 RESID 22 (V): H 8.400 8.400 7.676 0.724 RESID 23 (G): H 8.570 8.570 8.046 0.524 RESID 24 (G): H 7.860 7.860 8.076 -0.216 RESID 25 (L): HA 4.110 4.110 4.348 -0.238 RESID 25 (L): H 8.000 8.000 7.682 0.318 RESID 26 (V): HA 3.720 3.720 3.485 0.235 RESID 26 (V): H 8.190 8.190 7.642 0.548 RESID 27 (K): HA 4.080 4.080 4.048 0.032 RESID 27 (K): H 7.730 7.730 8.121 -0.391 N HA C CA CB H RESID 3 (K): ----- 0.072 ----- ----- ----- -0.246 RESID 4 (N): ----- -0.452 ----- ----- ----- 0.376 RESID 5 (W): ----- -0.095 ----- ----- ----- 0.441 RESID 6 (F): ----- -0.063 ----- ----- ----- -0.981 RESID 7 (D): ----- 0.040 ----- ----- ----- 0.172 RESID 8 (I): ----- 1.281 ----- ----- ----- 0.617 RESID 9 (T): ----- 0.163 ----- ----- ----- 0.456 RESID 10 (N): ----- 0.101 ----- ----- ----- 0.343 RESID 11 (W): ----- -0.426 ----- ----- ----- 0.805 RESID 12 (L): ----- 0.174 ----- ----- ----- 0.315 RESID 13 (W): ----- -0.107 ----- ----- ----- 0.379 RESID 14 (Y): ----- 0.088 ----- ----- ----- 0.107 RESID 15 (I): ----- -0.111 ----- ----- ----- 0.747 RESID 16 (K): ----- -0.218 ----- ----- ----- 0.442 RESID 17 (L): ----- 0.083 ----- ----- ----- -0.284 RESID 18 (F): ----- 0.000 ----- ----- ----- 0.218 RESID 19 (I): ----- 0.106 ----- ----- ----- 1.036 RESID 20 (M): ----- 0.000 ----- ----- ----- 0.955 RESID 21 (I): ----- -0.228 ----- ----- ----- 0.163 RESID 22 (V): ----- -0.554 ----- ----- ----- 0.724 RESID 23 (G): ----- ----- ----- ----- ----- 0.524 RESID 24 (G): ----- ----- ----- ----- ----- -0.216 RESID 25 (L): ----- -0.238 ----- ----- ----- 0.318 RESID 26 (V): ----- 0.235 ----- ----- ----- 0.548 RESID 27 (K): ----- 0.032 ----- ----- ----- -0.391 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 27 Average Difference: -0.016 +/- 0.338 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: 0.540 ppm Count: 25 Average Difference: -0.303 +/- 0.456 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.094 0.206 RESID 3 (K): HA 4.270 4.270 4.093 0.177 RESID 3 (K): H 8.190 8.190 8.304 -0.114 RESID 4 (N): HA 4.740 4.740 4.927 -0.187 RESID 4 (N): H 8.560 8.560 7.973 0.587 RESID 5 (W): HA 4.400 4.400 4.432 -0.032 RESID 5 (W): H 8.540 8.540 7.974 0.566 RESID 6 (F): HA 4.410 4.410 4.439 -0.029 RESID 6 (F): H 7.480 7.480 8.234 -0.754 RESID 7 (D): HA 4.640 4.640 4.443 0.197 RESID 7 (D): H 7.820 7.820 8.000 -0.180 RESID 8 (I): HA 3.940 3.940 3.824 0.116 RESID 8 (I): H 8.190 8.190 7.760 0.430 RESID 9 (T): HA 3.940 3.940 4.084 -0.144 RESID 9 (T): H 8.210 8.210 8.090 0.120 RESID 10 (N): HA 4.660 4.660 4.789 -0.129 RESID 10 (N): H 8.280 8.280 8.158 0.122 RESID 11 (W): HA 4.740 4.740 4.692 0.048 RESID 11 (W): H 8.040 8.040 7.889 0.151 RESID 12 (L): HA 4.070 4.070 3.981 0.089 RESID 12 (L): H 8.130 8.130 7.827 0.303 RESID 13 (W): HA 4.060 4.060 4.194 -0.134 RESID 13 (W): H 8.270 8.270 7.895 0.375 RESID 14 (Y): HA 4.050 4.050 3.990 0.060 RESID 14 (Y): H 7.620 7.620 7.565 0.055 RESID 15 (I): HA 3.770 3.770 3.808 -0.038 RESID 15 (I): H 8.220 8.220 7.977 0.243 RESID 16 (K): HA 3.830 3.830 4.034 -0.204 RESID 16 (K): H 8.430 8.430 7.913 0.517 RESID 17 (L): HA 3.870 3.870 3.754 0.116 RESID 17 (L): H 7.730 7.730 8.020 -0.290 RESID 18 (F): HA 4.060 4.060 4.087 -0.027 RESID 18 (F): H 8.370 8.370 8.160 0.210 RESID 19 (I): HA 3.450 3.450 3.377 0.073 RESID 19 (I): H 8.480 8.480 7.423 1.057 RESID 20 (M): HA 4.060 4.060 4.061 -0.001 RESID 20 (M): H 8.140 8.140 7.170 0.970 RESID 21 (I): HA 3.670 3.670 3.896 -0.226 RESID 21 (I): H 8.340 8.340 8.218 0.122 RESID 22 (V): HA 3.400 3.400 3.966 -0.566 RESID 22 (V): H 8.400 8.400 7.541 0.859 RESID 23 (G): H 8.570 8.570 8.066 0.504 RESID 24 (G): H 7.860 7.860 8.117 -0.257 RESID 25 (L): HA 4.110 4.110 4.319 -0.209 RESID 25 (L): H 8.000 8.000 7.694 0.306 RESID 26 (V): HA 3.720 3.720 3.426 0.294 RESID 26 (V): H 8.190 8.190 7.572 0.618 RESID 27 (K): HA 4.080 4.080 4.111 -0.031 RESID 27 (K): H 7.730 7.730 8.254 -0.524 N HA C CA CB H RESID 3 (K): ----- 0.177 ----- ----- ----- -0.114 RESID 4 (N): ----- -0.187 ----- ----- ----- 0.587 RESID 5 (W): ----- -0.032 ----- ----- ----- 0.566 RESID 6 (F): ----- -0.029 ----- ----- ----- -0.754 RESID 7 (D): ----- 0.197 ----- ----- ----- -0.180 RESID 8 (I): ----- 0.116 ----- ----- ----- 0.430 RESID 9 (T): ----- -0.144 ----- ----- ----- 0.120 RESID 10 (N): ----- -0.129 ----- ----- ----- 0.122 RESID 11 (W): ----- 0.048 ----- ----- ----- 0.151 RESID 12 (L): ----- 0.089 ----- ----- ----- 0.303 RESID 13 (W): ----- -0.134 ----- ----- ----- 0.375 RESID 14 (Y): ----- 0.060 ----- ----- ----- 0.055 RESID 15 (I): ----- -0.038 ----- ----- ----- 0.243 RESID 16 (K): ----- -0.204 ----- ----- ----- 0.517 RESID 17 (L): ----- 0.116 ----- ----- ----- -0.290 RESID 18 (F): ----- -0.027 ----- ----- ----- 0.210 RESID 19 (I): ----- 0.073 ----- ----- ----- 1.057 RESID 20 (M): ----- -0.001 ----- ----- ----- 0.970 RESID 21 (I): ----- -0.226 ----- ----- ----- 0.122 RESID 22 (V): ----- -0.566 ----- ----- ----- 0.859 RESID 23 (G): ----- ----- ----- ----- ----- 0.504 RESID 24 (G): ----- ----- ----- ----- ----- -0.257 RESID 25 (L): ----- -0.209 ----- ----- ----- 0.306 RESID 26 (V): ----- 0.294 ----- ----- ----- 0.618 RESID 27 (K): ----- -0.031 ----- ----- ----- -0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 27 Average Difference: 0.004 +/- 0.200 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: 0.493 ppm Count: 25 Average Difference: -0.240 +/- 0.440 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 3.974 0.326 RESID 3 (K): HA 4.270 4.270 4.186 0.084 RESID 3 (K): H 8.190 8.190 8.314 -0.124 RESID 4 (N): HA 4.740 4.740 4.828 -0.088 RESID 4 (N): H 8.560 8.560 7.960 0.600 RESID 5 (W): HA 4.400 4.400 4.421 -0.021 RESID 5 (W): H 8.540 8.540 7.874 0.666 RESID 6 (F): HA 4.410 4.410 4.458 -0.048 RESID 6 (F): H 7.480 7.480 7.905 -0.425 RESID 7 (D): HA 4.640 4.640 4.538 0.102 RESID 7 (D): H 7.820 7.820 7.732 0.088 RESID 8 (I): HA 3.940 3.940 3.890 0.050 RESID 8 (I): H 8.190 8.190 7.916 0.274 RESID 9 (T): HA 3.940 3.940 4.025 -0.085 RESID 9 (T): H 8.210 8.210 8.368 -0.158 RESID 10 (N): HA 4.660 4.660 4.694 -0.034 RESID 10 (N): H 8.280 8.280 7.937 0.343 RESID 11 (W): HA 4.740 4.740 4.681 0.059 RESID 11 (W): H 8.040 8.040 7.751 0.289 RESID 12 (L): HA 4.070 4.070 3.965 0.105 RESID 12 (L): H 8.130 8.130 7.842 0.288 RESID 13 (W): HA 4.060 4.060 4.173 -0.113 RESID 13 (W): H 8.270 8.270 7.816 0.454 RESID 14 (Y): HA 4.050 4.050 3.984 0.066 RESID 14 (Y): H 7.620 7.620 7.536 0.084 RESID 15 (I): HA 3.770 3.770 3.794 -0.024 RESID 15 (I): H 8.220 8.220 7.818 0.402 RESID 16 (K): HA 3.830 3.830 4.025 -0.195 RESID 16 (K): H 8.430 8.430 8.007 0.423 RESID 17 (L): HA 3.870 3.870 3.743 0.127 RESID 17 (L): H 7.730 7.730 8.002 -0.272 RESID 18 (F): HA 4.060 4.060 4.063 -0.003 RESID 18 (F): H 8.370 8.370 8.163 0.207 RESID 19 (I): HA 3.450 3.450 3.300 0.150 RESID 19 (I): H 8.480 8.480 7.418 1.062 RESID 20 (M): HA 4.060 4.060 4.024 0.036 RESID 20 (M): H 8.140 8.140 7.219 0.921 RESID 21 (I): HA 3.670 3.670 3.883 -0.213 RESID 21 (I): H 8.340 8.340 8.096 0.244 RESID 22 (V): HA 3.400 3.400 3.912 -0.512 RESID 22 (V): H 8.400 8.400 7.748 0.652 RESID 23 (G): H 8.570 8.570 8.128 0.442 RESID 24 (G): H 7.860 7.860 8.108 -0.248 RESID 25 (L): HA 4.110 4.110 4.299 -0.189 RESID 25 (L): H 8.000 8.000 7.706 0.294 RESID 26 (V): HA 3.720 3.720 3.478 0.242 RESID 26 (V): H 8.190 8.190 7.537 0.653 RESID 27 (K): HA 4.080 4.080 4.150 -0.070 RESID 27 (K): H 7.730 7.730 8.137 -0.407 N HA C CA CB H RESID 3 (K): ----- 0.084 ----- ----- ----- -0.124 RESID 4 (N): ----- -0.088 ----- ----- ----- 0.600 RESID 5 (W): ----- -0.021 ----- ----- ----- 0.666 RESID 6 (F): ----- -0.048 ----- ----- ----- -0.425 RESID 7 (D): ----- 0.102 ----- ----- ----- 0.088 RESID 8 (I): ----- 0.050 ----- ----- ----- 0.274 RESID 9 (T): ----- -0.085 ----- ----- ----- -0.158 RESID 10 (N): ----- -0.034 ----- ----- ----- 0.343 RESID 11 (W): ----- 0.059 ----- ----- ----- 0.289 RESID 12 (L): ----- 0.105 ----- ----- ----- 0.288 RESID 13 (W): ----- -0.113 ----- ----- ----- 0.454 RESID 14 (Y): ----- 0.066 ----- ----- ----- 0.084 RESID 15 (I): ----- -0.024 ----- ----- ----- 0.402 RESID 16 (K): ----- -0.195 ----- ----- ----- 0.423 RESID 17 (L): ----- 0.127 ----- ----- ----- -0.272 RESID 18 (F): ----- -0.003 ----- ----- ----- 0.207 RESID 19 (I): ----- 0.150 ----- ----- ----- 1.062 RESID 20 (M): ----- 0.036 ----- ----- ----- 0.921 RESID 21 (I): ----- -0.213 ----- ----- ----- 0.244 RESID 22 (V): ----- -0.512 ----- ----- ----- 0.652 RESID 23 (G): ----- ----- ----- ----- ----- 0.442 RESID 24 (G): ----- ----- ----- ----- ----- -0.248 RESID 25 (L): ----- -0.189 ----- ----- ----- 0.294 RESID 26 (V): ----- 0.242 ----- ----- ----- 0.653 RESID 27 (K): ----- -0.070 ----- ----- ----- -0.407 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 27 Average Difference: -0.012 +/- 0.192 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: 0.467 ppm Count: 25 Average Difference: -0.270 +/- 0.389 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.152 0.148 RESID 3 (K): HA 4.270 4.270 4.212 0.058 RESID 3 (K): H 8.190 8.190 8.451 -0.261 RESID 4 (N): HA 4.740 4.740 4.696 0.044 RESID 4 (N): H 8.560 8.560 8.453 0.107 RESID 5 (W): HA 4.400 4.400 4.584 -0.184 RESID 5 (W): H 8.540 8.540 8.207 0.333 RESID 6 (F): HA 4.410 4.410 4.617 -0.207 RESID 6 (F): H 7.480 7.480 7.497 -0.017 RESID 7 (D): HA 4.640 4.640 4.624 0.016 RESID 7 (D): H 7.820 7.820 7.745 0.075 RESID 8 (I): HA 3.940 3.940 3.889 0.051 RESID 8 (I): H 8.190 8.190 7.813 0.377 RESID 9 (T): HA 3.940 3.940 4.039 -0.099 RESID 9 (T): H 8.210 8.210 8.300 -0.090 RESID 10 (N): HA 4.660 4.660 4.721 -0.061 RESID 10 (N): H 8.280 8.280 8.004 0.276 RESID 11 (W): HA 4.740 4.740 4.700 0.040 RESID 11 (W): H 8.040 8.040 7.752 0.288 RESID 12 (L): HA 4.070 4.070 3.967 0.103 RESID 12 (L): H 8.130 8.130 7.931 0.199 RESID 13 (W): HA 4.060 4.060 4.165 -0.105 RESID 13 (W): H 8.270 8.270 7.839 0.431 RESID 14 (Y): HA 4.050 4.050 3.975 0.075 RESID 14 (Y): H 7.620 7.620 7.533 0.087 RESID 15 (I): HA 3.770 3.770 3.790 -0.020 RESID 15 (I): H 8.220 8.220 7.700 0.520 RESID 16 (K): HA 3.830 3.830 4.011 -0.181 RESID 16 (K): H 8.430 8.430 8.116 0.314 RESID 17 (L): HA 3.870 3.870 3.766 0.104 RESID 17 (L): H 7.730 7.730 8.021 -0.291 RESID 18 (F): HA 4.060 4.060 4.090 -0.030 RESID 18 (F): H 8.370 8.370 8.156 0.214 RESID 19 (I): HA 3.450 3.450 3.383 0.067 RESID 19 (I): H 8.480 8.480 7.399 1.081 RESID 20 (M): HA 4.060 4.060 4.061 -0.001 RESID 20 (M): H 8.140 8.140 7.174 0.966 RESID 21 (I): HA 3.670 3.670 3.869 -0.199 RESID 21 (I): H 8.340 8.340 8.130 0.210 RESID 22 (V): HA 3.400 3.400 3.942 -0.542 RESID 22 (V): H 8.400 8.400 7.468 0.932 RESID 23 (G): H 8.570 8.570 8.000 0.570 RESID 24 (G): H 7.860 7.860 8.075 -0.215 RESID 25 (L): HA 4.110 4.110 4.328 -0.218 RESID 25 (L): H 8.000 8.000 7.684 0.316 RESID 26 (V): HA 3.720 3.720 3.485 0.235 RESID 26 (V): H 8.190 8.190 7.589 0.601 RESID 27 (K): HA 4.080 4.080 4.079 0.001 RESID 27 (K): H 7.730 7.730 7.914 -0.184 N HA C CA CB H RESID 3 (K): ----- 0.058 ----- ----- ----- -0.261 RESID 4 (N): ----- 0.044 ----- ----- ----- 0.107 RESID 5 (W): ----- -0.184 ----- ----- ----- 0.333 RESID 6 (F): ----- -0.207 ----- ----- ----- -0.017 RESID 7 (D): ----- 0.016 ----- ----- ----- 0.075 RESID 8 (I): ----- 0.051 ----- ----- ----- 0.377 RESID 9 (T): ----- -0.099 ----- ----- ----- -0.090 RESID 10 (N): ----- -0.061 ----- ----- ----- 0.276 RESID 11 (W): ----- 0.040 ----- ----- ----- 0.288 RESID 12 (L): ----- 0.103 ----- ----- ----- 0.199 RESID 13 (W): ----- -0.105 ----- ----- ----- 0.431 RESID 14 (Y): ----- 0.075 ----- ----- ----- 0.087 RESID 15 (I): ----- -0.020 ----- ----- ----- 0.520 RESID 16 (K): ----- -0.181 ----- ----- ----- 0.314 RESID 17 (L): ----- 0.104 ----- ----- ----- -0.291 RESID 18 (F): ----- -0.030 ----- ----- ----- 0.214 RESID 19 (I): ----- 0.067 ----- ----- ----- 1.081 RESID 20 (M): ----- -0.001 ----- ----- ----- 0.966 RESID 21 (I): ----- -0.199 ----- ----- ----- 0.210 RESID 22 (V): ----- -0.542 ----- ----- ----- 0.932 RESID 23 (G): ----- ----- ----- ----- ----- 0.570 RESID 24 (G): ----- ----- ----- ----- ----- -0.215 RESID 25 (L): ----- -0.218 ----- ----- ----- 0.316 RESID 26 (V): ----- 0.235 ----- ----- ----- 0.601 RESID 27 (K): ----- 0.001 ----- ----- ----- -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: 0.185 ppm Count: 27 Average Difference: 0.014 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 25 Average Difference: -0.274 +/- 0.368 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.175 0.125 RESID 3 (K): HA 4.270 4.270 4.149 0.121 RESID 3 (K): H 8.190 8.190 8.441 -0.251 RESID 4 (N): HA 4.740 4.740 4.885 -0.145 RESID 4 (N): H 8.560 8.560 7.933 0.627 RESID 5 (W): HA 4.400 4.400 4.455 -0.055 RESID 5 (W): H 8.540 8.540 7.914 0.626 RESID 6 (F): HA 4.410 4.410 4.536 -0.126 RESID 6 (F): H 7.480 7.480 7.991 -0.511 RESID 7 (D): HA 4.640 4.640 4.537 0.103 RESID 7 (D): H 7.820 7.820 7.940 -0.120 RESID 8 (I): HA 3.940 3.940 3.839 0.101 RESID 8 (I): H 8.190 8.190 7.839 0.351 RESID 9 (T): HA 3.940 3.940 4.115 -0.175 RESID 9 (T): H 8.210 8.210 8.203 0.007 RESID 10 (N): HA 4.660 4.660 4.832 -0.172 RESID 10 (N): H 8.280 8.280 8.095 0.185 RESID 11 (W): HA 4.740 4.740 4.702 0.038 RESID 11 (W): H 8.040 8.040 7.774 0.266 RESID 12 (L): HA 4.070 4.070 3.966 0.104 RESID 12 (L): H 8.130 8.130 7.909 0.221 RESID 13 (W): HA 4.060 4.060 4.175 -0.115 RESID 13 (W): H 8.270 8.270 7.735 0.535 RESID 14 (Y): HA 4.050 4.050 3.984 0.066 RESID 14 (Y): H 7.620 7.620 7.533 0.087 RESID 15 (I): HA 3.770 3.770 3.832 -0.062 RESID 15 (I): H 8.220 8.220 7.938 0.282 RESID 16 (K): HA 3.830 3.830 4.038 -0.208 RESID 16 (K): H 8.430 8.430 7.929 0.501 RESID 17 (L): HA 3.870 3.870 3.766 0.104 RESID 17 (L): H 7.730 7.730 7.974 -0.244 RESID 18 (F): HA 4.060 4.060 4.068 -0.008 RESID 18 (F): H 8.370 8.370 8.195 0.175 RESID 19 (I): HA 3.450 3.450 3.321 0.129 RESID 19 (I): H 8.480 8.480 7.410 1.070 RESID 20 (M): HA 4.060 4.060 4.036 0.024 RESID 20 (M): H 8.140 8.140 7.231 0.909 RESID 21 (I): HA 3.670 3.670 3.912 -0.242 RESID 21 (I): H 8.340 8.340 8.240 0.100 RESID 22 (V): HA 3.400 3.400 3.970 -0.570 RESID 22 (V): H 8.400 8.400 7.689 0.711 RESID 23 (G): H 8.570 8.570 8.172 0.398 RESID 24 (G): H 7.860 7.860 8.116 -0.256 RESID 25 (L): HA 4.110 4.110 4.367 -0.257 RESID 25 (L): H 8.000 8.000 7.649 0.351 RESID 26 (V): HA 3.720 3.720 3.528 0.192 RESID 26 (V): H 8.190 8.190 7.575 0.615 RESID 27 (K): HA 4.080 4.080 4.118 -0.038 RESID 27 (K): H 7.730 7.730 8.440 -0.710 N HA C CA CB H RESID 3 (K): ----- 0.121 ----- ----- ----- -0.251 RESID 4 (N): ----- -0.145 ----- ----- ----- 0.627 RESID 5 (W): ----- -0.055 ----- ----- ----- 0.626 RESID 6 (F): ----- -0.126 ----- ----- ----- -0.511 RESID 7 (D): ----- 0.103 ----- ----- ----- -0.120 RESID 8 (I): ----- 0.101 ----- ----- ----- 0.351 RESID 9 (T): ----- -0.175 ----- ----- ----- 0.007 RESID 10 (N): ----- -0.172 ----- ----- ----- 0.185 RESID 11 (W): ----- 0.038 ----- ----- ----- 0.266 RESID 12 (L): ----- 0.104 ----- ----- ----- 0.221 RESID 13 (W): ----- -0.115 ----- ----- ----- 0.535 RESID 14 (Y): ----- 0.066 ----- ----- ----- 0.087 RESID 15 (I): ----- -0.062 ----- ----- ----- 0.282 RESID 16 (K): ----- -0.208 ----- ----- ----- 0.501 RESID 17 (L): ----- 0.104 ----- ----- ----- -0.244 RESID 18 (F): ----- -0.008 ----- ----- ----- 0.175 RESID 19 (I): ----- 0.129 ----- ----- ----- 1.070 RESID 20 (M): ----- 0.024 ----- ----- ----- 0.909 RESID 21 (I): ----- -0.242 ----- ----- ----- 0.100 RESID 22 (V): ----- -0.570 ----- ----- ----- 0.711 RESID 23 (G): ----- ----- ----- ----- ----- 0.398 RESID 24 (G): ----- ----- ----- ----- ----- -0.256 RESID 25 (L): ----- -0.257 ----- ----- ----- 0.351 RESID 26 (V): ----- 0.192 ----- ----- ----- 0.615 RESID 27 (K): ----- -0.038 ----- ----- ----- -0.710 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 27 Average Difference: 0.021 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 25 Average Difference: -0.237 +/- 0.429 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.198 0.102 RESID 3 (K): HA 4.270 4.270 4.159 0.111 RESID 3 (K): H 8.190 8.190 8.484 -0.294 RESID 4 (N): HA 4.740 4.740 4.857 -0.117 RESID 4 (N): H 8.560 8.560 8.412 0.148 RESID 5 (W): HA 4.400 4.400 4.451 -0.051 RESID 5 (W): H 8.540 8.540 7.682 0.858 RESID 6 (F): HA 4.410 4.410 4.431 -0.021 RESID 6 (F): H 7.480 7.480 8.020 -0.540 RESID 7 (D): HA 4.640 4.640 4.469 0.171 RESID 7 (D): H 7.820 7.820 7.782 0.038 RESID 8 (I): HA 3.940 3.940 3.936 0.004 RESID 8 (I): H 8.190 8.190 8.021 0.169 RESID 9 (T): HA 3.940 3.940 4.010 -0.070 RESID 9 (T): H 8.210 8.210 8.091 0.119 RESID 10 (N): HA 4.660 4.660 4.708 -0.048 RESID 10 (N): H 8.280 8.280 7.868 0.412 RESID 11 (W): HA 4.740 4.740 4.644 0.096 RESID 11 (W): H 8.040 8.040 7.822 0.218 RESID 12 (L): HA 4.070 4.070 3.959 0.111 RESID 12 (L): H 8.130 8.130 8.036 0.094 RESID 13 (W): HA 4.060 4.060 4.164 -0.104 RESID 13 (W): H 8.270 8.270 7.785 0.485 RESID 14 (Y): HA 4.050 4.050 3.954 0.096 RESID 14 (Y): H 7.620 7.620 7.532 0.088 RESID 15 (I): HA 3.770 3.770 3.780 -0.010 RESID 15 (I): H 8.220 8.220 7.893 0.327 RESID 16 (K): HA 3.830 3.830 4.021 -0.191 RESID 16 (K): H 8.430 8.430 8.057 0.373 RESID 17 (L): HA 3.870 3.870 3.763 0.107 RESID 17 (L): H 7.730 7.730 8.098 -0.368 RESID 18 (F): HA 4.060 4.060 4.080 -0.020 RESID 18 (F): H 8.370 8.370 8.195 0.175 RESID 19 (I): HA 3.450 3.450 3.374 0.076 RESID 19 (I): H 8.480 8.480 7.467 1.013 RESID 20 (M): HA 4.060 4.060 4.059 0.001 RESID 20 (M): H 8.140 8.140 7.260 0.880 RESID 21 (I): HA 3.670 3.670 3.865 -0.195 RESID 21 (I): H 8.340 8.340 8.189 0.151 RESID 22 (V): HA 3.400 3.400 3.953 -0.553 RESID 22 (V): H 8.400 8.400 7.473 0.927 RESID 23 (G): H 8.570 8.570 8.000 0.570 RESID 24 (G): H 7.860 7.860 8.070 -0.210 RESID 25 (L): HA 4.110 4.110 4.350 -0.240 RESID 25 (L): H 8.000 8.000 7.666 0.334 RESID 26 (V): HA 3.720 3.720 3.482 0.238 RESID 26 (V): H 8.190 8.190 7.581 0.609 RESID 27 (K): HA 4.080 4.080 4.116 -0.036 RESID 27 (K): H 7.730 7.730 8.462 -0.732 N HA C CA CB H RESID 3 (K): ----- 0.111 ----- ----- ----- -0.294 RESID 4 (N): ----- -0.117 ----- ----- ----- 0.148 RESID 5 (W): ----- -0.051 ----- ----- ----- 0.858 RESID 6 (F): ----- -0.021 ----- ----- ----- -0.540 RESID 7 (D): ----- 0.171 ----- ----- ----- 0.038 RESID 8 (I): ----- 0.004 ----- ----- ----- 0.169 RESID 9 (T): ----- -0.070 ----- ----- ----- 0.119 RESID 10 (N): ----- -0.048 ----- ----- ----- 0.412 RESID 11 (W): ----- 0.096 ----- ----- ----- 0.218 RESID 12 (L): ----- 0.111 ----- ----- ----- 0.094 RESID 13 (W): ----- -0.104 ----- ----- ----- 0.485 RESID 14 (Y): ----- 0.096 ----- ----- ----- 0.088 RESID 15 (I): ----- -0.010 ----- ----- ----- 0.327 RESID 16 (K): ----- -0.191 ----- ----- ----- 0.373 RESID 17 (L): ----- 0.107 ----- ----- ----- -0.368 RESID 18 (F): ----- -0.020 ----- ----- ----- 0.175 RESID 19 (I): ----- 0.076 ----- ----- ----- 1.013 RESID 20 (M): ----- 0.001 ----- ----- ----- 0.880 RESID 21 (I): ----- -0.195 ----- ----- ----- 0.151 RESID 22 (V): ----- -0.553 ----- ----- ----- 0.927 RESID 23 (G): ----- ----- ----- ----- ----- 0.570 RESID 24 (G): ----- ----- ----- ----- ----- -0.210 RESID 25 (L): ----- -0.240 ----- ----- ----- 0.334 RESID 26 (V): ----- 0.238 ----- ----- ----- 0.609 RESID 27 (K): ----- -0.036 ----- ----- ----- -0.732 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 27 Average Difference: 0.002 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 25 Average Difference: -0.234 +/- 0.446 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.226 0.074 RESID 3 (K): HA 4.270 4.270 4.208 0.062 RESID 3 (K): H 8.190 8.190 8.534 -0.344 RESID 4 (N): HA 4.740 4.740 5.160 -0.420 RESID 4 (N): H 8.560 8.560 7.881 0.679 RESID 5 (W): HA 4.400 4.400 4.546 -0.146 RESID 5 (W): H 8.540 8.540 7.914 0.626 RESID 6 (F): HA 4.410 4.410 4.275 0.135 RESID 6 (F): H 7.480 7.480 8.405 -0.925 RESID 7 (D): HA 4.640 4.640 4.642 -0.002 RESID 7 (D): H 7.820 7.820 7.775 0.045 RESID 8 (I): HA 3.940 3.940 3.871 0.069 RESID 8 (I): H 8.190 8.190 7.864 0.326 RESID 9 (T): HA 3.940 3.940 4.042 -0.102 RESID 9 (T): H 8.210 8.210 8.176 0.034 RESID 10 (N): HA 4.660 4.660 4.762 -0.102 RESID 10 (N): H 8.280 8.280 7.820 0.460 RESID 11 (W): HA 4.740 4.740 4.666 0.074 RESID 11 (W): H 8.040 8.040 7.748 0.292 RESID 12 (L): HA 4.070 4.070 3.957 0.113 RESID 12 (L): H 8.130 8.130 8.036 0.094 RESID 13 (W): HA 4.060 4.060 4.163 -0.103 RESID 13 (W): H 8.270 8.270 7.790 0.480 RESID 14 (Y): HA 4.050 4.050 3.969 0.081 RESID 14 (Y): H 7.620 7.620 7.568 0.052 RESID 15 (I): HA 3.770 3.770 3.789 -0.019 RESID 15 (I): H 8.220 8.220 7.716 0.504 RESID 16 (K): HA 3.830 3.830 4.018 -0.188 RESID 16 (K): H 8.430 8.430 8.159 0.271 RESID 17 (L): HA 3.870 3.870 3.763 0.107 RESID 17 (L): H 7.730 7.730 8.016 -0.286 RESID 18 (F): HA 4.060 4.060 4.086 -0.026 RESID 18 (F): H 8.370 8.370 8.184 0.186 RESID 19 (I): HA 3.450 3.450 3.373 0.077 RESID 19 (I): H 8.480 8.480 7.420 1.060 RESID 20 (M): HA 4.060 4.060 4.068 -0.008 RESID 20 (M): H 8.140 8.140 7.190 0.950 RESID 21 (I): HA 3.670 3.670 3.876 -0.206 RESID 21 (I): H 8.340 8.340 8.135 0.205 RESID 22 (V): HA 3.400 3.400 3.942 -0.542 RESID 22 (V): H 8.400 8.400 7.499 0.901 RESID 23 (G): H 8.570 8.570 8.055 0.515 RESID 24 (G): H 7.860 7.860 8.062 -0.203 RESID 25 (L): HA 4.110 4.110 4.349 -0.239 RESID 25 (L): H 8.000 8.000 7.673 0.327 RESID 26 (V): HA 3.720 3.720 3.486 0.234 RESID 26 (V): H 8.190 8.190 7.592 0.598 RESID 27 (K): HA 4.080 4.080 4.084 -0.004 RESID 27 (K): H 7.730 7.730 8.210 -0.480 N HA C CA CB H RESID 3 (K): ----- 0.062 ----- ----- ----- -0.344 RESID 4 (N): ----- -0.420 ----- ----- ----- 0.679 RESID 5 (W): ----- -0.146 ----- ----- ----- 0.626 RESID 6 (F): ----- 0.135 ----- ----- ----- -0.925 RESID 7 (D): ----- -0.002 ----- ----- ----- 0.045 RESID 8 (I): ----- 0.069 ----- ----- ----- 0.326 RESID 9 (T): ----- -0.102 ----- ----- ----- 0.034 RESID 10 (N): ----- -0.102 ----- ----- ----- 0.460 RESID 11 (W): ----- 0.074 ----- ----- ----- 0.292 RESID 12 (L): ----- 0.113 ----- ----- ----- 0.094 RESID 13 (W): ----- -0.103 ----- ----- ----- 0.480 RESID 14 (Y): ----- 0.081 ----- ----- ----- 0.052 RESID 15 (I): ----- -0.019 ----- ----- ----- 0.504 RESID 16 (K): ----- -0.188 ----- ----- ----- 0.271 RESID 17 (L): ----- 0.107 ----- ----- ----- -0.286 RESID 18 (F): ----- -0.026 ----- ----- ----- 0.186 RESID 19 (I): ----- 0.077 ----- ----- ----- 1.060 RESID 20 (M): ----- -0.008 ----- ----- ----- 0.950 RESID 21 (I): ----- -0.206 ----- ----- ----- 0.205 RESID 22 (V): ----- -0.542 ----- ----- ----- 0.901 RESID 23 (G): ----- ----- ----- ----- ----- 0.515 RESID 24 (G): ----- ----- ----- ----- ----- -0.203 RESID 25 (L): ----- -0.239 ----- ----- ----- 0.327 RESID 26 (V): ----- 0.234 ----- ----- ----- 0.598 RESID 27 (K): ----- -0.004 ----- ----- ----- -0.480 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 27 Average Difference: 0.022 +/- 0.203 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: 0.522 ppm Count: 25 Average Difference: -0.255 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.139 0.161 RESID 3 (K): HA 4.270 4.270 4.134 0.136 RESID 3 (K): H 8.190 8.190 8.471 -0.281 RESID 4 (N): HA 4.740 4.740 5.175 -0.435 RESID 4 (N): H 8.560 8.560 8.134 0.426 RESID 5 (W): HA 4.400 4.400 4.468 -0.068 RESID 5 (W): H 8.540 8.540 7.965 0.575 RESID 6 (F): HA 4.410 4.410 4.540 -0.130 RESID 6 (F): H 7.480 7.480 7.935 -0.455 RESID 7 (D): HA 4.640 4.640 4.599 0.041 RESID 7 (D): H 7.820 7.820 7.716 0.104 RESID 8 (I): HA 3.940 3.940 3.845 0.095 RESID 8 (I): H 8.190 8.190 7.933 0.257 RESID 9 (T): HA 3.940 3.940 4.045 -0.104 RESID 9 (T): H 8.210 8.210 8.161 0.049 RESID 10 (N): HA 4.660 4.660 4.756 -0.096 RESID 10 (N): H 8.280 8.280 7.895 0.385 RESID 11 (W): HA 4.740 4.740 4.666 0.074 RESID 11 (W): H 8.040 8.040 7.714 0.326 RESID 12 (L): HA 4.070 4.070 3.957 0.113 RESID 12 (L): H 8.130 8.130 7.967 0.163 RESID 13 (W): HA 4.060 4.060 4.116 -0.056 RESID 13 (W): H 8.270 8.270 8.026 0.244 RESID 14 (Y): HA 4.050 4.050 3.972 0.078 RESID 14 (Y): H 7.620 7.620 7.508 0.112 RESID 15 (I): HA 3.770 3.770 3.823 -0.053 RESID 15 (I): H 8.220 8.220 7.835 0.385 RESID 16 (K): HA 3.830 3.830 4.069 -0.239 RESID 16 (K): H 8.430 8.430 8.052 0.378 RESID 17 (L): HA 3.870 3.870 3.828 0.042 RESID 17 (L): H 7.730 7.730 8.074 -0.344 RESID 18 (F): HA 4.060 4.060 4.065 -0.005 RESID 18 (F): H 8.370 8.370 8.166 0.204 RESID 19 (I): HA 3.450 3.450 3.351 0.099 RESID 19 (I): H 8.480 8.480 7.453 1.027 RESID 20 (M): HA 4.060 4.060 4.013 0.047 RESID 20 (M): H 8.140 8.140 7.382 0.758 RESID 21 (I): HA 3.670 3.670 3.895 -0.225 RESID 21 (I): H 8.340 8.340 8.123 0.217 RESID 22 (V): HA 3.400 3.400 3.930 -0.530 RESID 22 (V): H 8.400 8.400 7.543 0.857 RESID 23 (G): H 8.570 8.570 8.083 0.487 RESID 24 (G): H 7.860 7.860 8.067 -0.207 RESID 25 (L): HA 4.110 4.110 4.342 -0.232 RESID 25 (L): H 8.000 8.000 7.710 0.290 RESID 26 (V): HA 3.720 3.720 3.488 0.232 RESID 26 (V): H 8.190 8.190 7.572 0.618 RESID 27 (K): HA 4.080 4.080 4.159 -0.079 RESID 27 (K): H 7.730 7.730 8.275 -0.545 N HA C CA CB H RESID 3 (K): ----- 0.136 ----- ----- ----- -0.281 RESID 4 (N): ----- -0.435 ----- ----- ----- 0.426 RESID 5 (W): ----- -0.068 ----- ----- ----- 0.575 RESID 6 (F): ----- -0.130 ----- ----- ----- -0.455 RESID 7 (D): ----- 0.041 ----- ----- ----- 0.104 RESID 8 (I): ----- 0.095 ----- ----- ----- 0.257 RESID 9 (T): ----- -0.104 ----- ----- ----- 0.049 RESID 10 (N): ----- -0.096 ----- ----- ----- 0.385 RESID 11 (W): ----- 0.074 ----- ----- ----- 0.326 RESID 12 (L): ----- 0.113 ----- ----- ----- 0.163 RESID 13 (W): ----- -0.056 ----- ----- ----- 0.244 RESID 14 (Y): ----- 0.078 ----- ----- ----- 0.112 RESID 15 (I): ----- -0.053 ----- ----- ----- 0.385 RESID 16 (K): ----- -0.239 ----- ----- ----- 0.378 RESID 17 (L): ----- 0.042 ----- ----- ----- -0.344 RESID 18 (F): ----- -0.005 ----- ----- ----- 0.204 RESID 19 (I): ----- 0.099 ----- ----- ----- 1.027 RESID 20 (M): ----- 0.047 ----- ----- ----- 0.758 RESID 21 (I): ----- -0.225 ----- ----- ----- 0.217 RESID 22 (V): ----- -0.530 ----- ----- ----- 0.857 RESID 23 (G): ----- ----- ----- ----- ----- 0.487 RESID 24 (G): ----- ----- ----- ----- ----- -0.207 RESID 25 (L): ----- -0.232 ----- ----- ----- 0.290 RESID 26 (V): ----- 0.232 ----- ----- ----- 0.618 RESID 27 (K): ----- -0.079 ----- ----- ----- -0.545 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 27 Average Difference: 0.026 +/- 0.203 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: 0.453 ppm Count: 25 Average Difference: -0.241 +/- 0.392 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.149 0.151 RESID 3 (K): HA 4.270 4.270 4.154 0.116 RESID 3 (K): H 8.190 8.190 8.488 -0.298 RESID 4 (N): HA 4.740 4.740 4.991 -0.251 RESID 4 (N): H 8.560 8.560 7.951 0.609 RESID 5 (W): HA 4.400 4.400 4.633 -0.233 RESID 5 (W): H 8.540 8.540 8.011 0.529 RESID 6 (F): HA 4.410 4.410 4.575 -0.165 RESID 6 (F): H 7.480 7.480 8.049 -0.569 RESID 7 (D): HA 4.640 4.640 4.627 0.013 RESID 7 (D): H 7.820 7.820 8.132 -0.312 RESID 8 (I): HA 3.940 3.940 3.795 0.145 RESID 8 (I): H 8.190 8.190 7.879 0.311 RESID 9 (T): HA 3.940 3.940 4.087 -0.147 RESID 9 (T): H 8.210 8.210 8.287 -0.077 RESID 10 (N): HA 4.660 4.660 4.766 -0.106 RESID 10 (N): H 8.280 8.280 8.173 0.107 RESID 11 (W): HA 4.740 4.740 4.652 0.088 RESID 11 (W): H 8.040 8.040 7.780 0.260 RESID 12 (L): HA 4.070 4.070 3.955 0.115 RESID 12 (L): H 8.130 8.130 7.935 0.195 RESID 13 (W): HA 4.060 4.060 4.166 -0.106 RESID 13 (W): H 8.270 8.270 7.817 0.453 RESID 14 (Y): HA 4.050 4.050 3.961 0.089 RESID 14 (Y): H 7.620 7.620 7.526 0.095 RESID 15 (I): HA 3.770 3.770 3.811 -0.041 RESID 15 (I): H 8.220 8.220 7.719 0.501 RESID 16 (K): HA 3.830 3.830 4.043 -0.213 RESID 16 (K): H 8.430 8.430 8.038 0.392 RESID 17 (L): HA 3.870 3.870 3.754 0.116 RESID 17 (L): H 7.730 7.730 8.122 -0.392 RESID 18 (F): HA 4.060 4.060 4.066 -0.006 RESID 18 (F): H 8.370 8.370 8.237 0.133 RESID 19 (I): HA 3.450 3.450 3.351 0.099 RESID 19 (I): H 8.480 8.480 7.532 0.948 RESID 20 (M): HA 4.060 4.060 4.015 0.045 RESID 20 (M): H 8.140 8.140 7.396 0.744 RESID 21 (I): HA 3.670 3.670 3.857 -0.187 RESID 21 (I): H 8.340 8.340 8.140 0.200 RESID 22 (V): HA 3.400 3.400 3.969 -0.569 RESID 22 (V): H 8.400 8.400 7.508 0.892 RESID 23 (G): H 8.570 8.570 8.008 0.562 RESID 24 (G): H 7.860 7.860 8.097 -0.237 RESID 25 (L): HA 4.110 4.110 4.291 -0.181 RESID 25 (L): H 8.000 8.000 7.707 0.293 RESID 26 (V): HA 3.720 3.720 3.427 0.293 RESID 26 (V): H 8.190 8.190 7.569 0.621 RESID 27 (K): HA 4.080 4.080 4.134 -0.054 RESID 27 (K): H 7.730 7.730 8.162 -0.432 N HA C CA CB H RESID 3 (K): ----- 0.116 ----- ----- ----- -0.298 RESID 4 (N): ----- -0.251 ----- ----- ----- 0.609 RESID 5 (W): ----- -0.233 ----- ----- ----- 0.529 RESID 6 (F): ----- -0.165 ----- ----- ----- -0.569 RESID 7 (D): ----- 0.013 ----- ----- ----- -0.312 RESID 8 (I): ----- 0.145 ----- ----- ----- 0.311 RESID 9 (T): ----- -0.147 ----- ----- ----- -0.077 RESID 10 (N): ----- -0.106 ----- ----- ----- 0.107 RESID 11 (W): ----- 0.088 ----- ----- ----- 0.260 RESID 12 (L): ----- 0.115 ----- ----- ----- 0.195 RESID 13 (W): ----- -0.106 ----- ----- ----- 0.453 RESID 14 (Y): ----- 0.089 ----- ----- ----- 0.095 RESID 15 (I): ----- -0.041 ----- ----- ----- 0.501 RESID 16 (K): ----- -0.213 ----- ----- ----- 0.392 RESID 17 (L): ----- 0.116 ----- ----- ----- -0.392 RESID 18 (F): ----- -0.006 ----- ----- ----- 0.133 RESID 19 (I): ----- 0.099 ----- ----- ----- 0.948 RESID 20 (M): ----- 0.045 ----- ----- ----- 0.744 RESID 21 (I): ----- -0.187 ----- ----- ----- 0.200 RESID 22 (V): ----- -0.569 ----- ----- ----- 0.892 RESID 23 (G): ----- ----- ----- ----- ----- 0.562 RESID 24 (G): ----- ----- ----- ----- ----- -0.237 RESID 25 (L): ----- -0.181 ----- ----- ----- 0.293 RESID 26 (V): ----- 0.293 ----- ----- ----- 0.621 RESID 27 (K): ----- -0.054 ----- ----- ----- -0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 27 Average Difference: 0.017 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 25 Average Difference: -0.221 +/- 0.422 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.073 0.227 RESID 3 (K): HA 4.270 4.270 4.240 0.030 RESID 3 (K): H 8.190 8.190 8.393 -0.203 RESID 4 (N): HA 4.740 4.740 5.054 -0.314 RESID 4 (N): H 8.560 8.560 8.268 0.292 RESID 5 (W): HA 4.400 4.400 4.515 -0.115 RESID 5 (W): H 8.540 8.540 7.864 0.676 RESID 6 (F): HA 4.410 4.410 4.474 -0.064 RESID 6 (F): H 7.480 7.480 8.076 -0.596 RESID 7 (D): HA 4.640 4.640 4.675 -0.035 RESID 7 (D): H 7.820 7.820 7.813 0.007 RESID 8 (I): HA 3.940 3.940 3.860 0.080 RESID 8 (I): H 8.190 8.190 7.998 0.192 RESID 9 (T): HA 3.940 3.940 3.997 -0.057 RESID 9 (T): H 8.210 8.210 8.268 -0.058 RESID 10 (N): HA 4.660 4.660 4.666 -0.006 RESID 10 (N): H 8.280 8.280 7.865 0.415 RESID 11 (W): HA 4.740 4.740 4.585 0.155 RESID 11 (W): H 8.040 8.040 7.706 0.334 RESID 12 (L): HA 4.070 4.070 3.956 0.114 RESID 12 (L): H 8.130 8.130 7.879 0.251 RESID 13 (W): HA 4.060 4.060 4.171 -0.111 RESID 13 (W): H 8.270 8.270 7.728 0.542 RESID 14 (Y): HA 4.050 4.050 3.990 0.060 RESID 14 (Y): H 7.620 7.620 7.498 0.122 RESID 15 (I): HA 3.770 3.770 3.840 -0.070 RESID 15 (I): H 8.220 8.220 7.908 0.312 RESID 16 (K): HA 3.830 3.830 4.050 -0.220 RESID 16 (K): H 8.430 8.430 7.925 0.505 RESID 17 (L): HA 3.870 3.870 3.785 0.085 RESID 17 (L): H 7.730 7.730 7.981 -0.251 RESID 18 (F): HA 4.060 4.060 4.088 -0.028 RESID 18 (F): H 8.370 8.370 8.254 0.116 RESID 19 (I): HA 3.450 3.450 3.376 0.074 RESID 19 (I): H 8.480 8.480 7.417 1.063 RESID 20 (M): HA 4.060 4.060 4.066 -0.006 RESID 20 (M): H 8.140 8.140 7.208 0.932 RESID 21 (I): HA 3.670 3.670 3.881 -0.211 RESID 21 (I): H 8.340 8.340 8.212 0.128 RESID 22 (V): HA 3.400 3.400 3.961 -0.561 RESID 22 (V): H 8.400 8.400 7.512 0.888 RESID 23 (G): H 8.570 8.570 8.036 0.534 RESID 24 (G): H 7.860 7.860 8.071 -0.211 RESID 25 (L): HA 4.110 4.110 4.346 -0.236 RESID 25 (L): H 8.000 8.000 7.680 0.320 RESID 26 (V): HA 3.720 3.720 3.499 0.221 RESID 26 (V): H 8.190 8.190 7.622 0.568 RESID 27 (K): HA 4.080 4.080 4.080 -0.000 RESID 27 (K): H 7.730 7.730 7.999 -0.269 N HA C CA CB H RESID 3 (K): ----- 0.030 ----- ----- ----- -0.203 RESID 4 (N): ----- -0.314 ----- ----- ----- 0.292 RESID 5 (W): ----- -0.115 ----- ----- ----- 0.676 RESID 6 (F): ----- -0.064 ----- ----- ----- -0.596 RESID 7 (D): ----- -0.035 ----- ----- ----- 0.007 RESID 8 (I): ----- 0.080 ----- ----- ----- 0.192 RESID 9 (T): ----- -0.057 ----- ----- ----- -0.058 RESID 10 (N): ----- -0.006 ----- ----- ----- 0.415 RESID 11 (W): ----- 0.155 ----- ----- ----- 0.334 RESID 12 (L): ----- 0.114 ----- ----- ----- 0.251 RESID 13 (W): ----- -0.111 ----- ----- ----- 0.542 RESID 14 (Y): ----- 0.060 ----- ----- ----- 0.122 RESID 15 (I): ----- -0.070 ----- ----- ----- 0.312 RESID 16 (K): ----- -0.220 ----- ----- ----- 0.505 RESID 17 (L): ----- 0.085 ----- ----- ----- -0.251 RESID 18 (F): ----- -0.028 ----- ----- ----- 0.116 RESID 19 (I): ----- 0.074 ----- ----- ----- 1.063 RESID 20 (M): ----- -0.006 ----- ----- ----- 0.932 RESID 21 (I): ----- -0.211 ----- ----- ----- 0.128 RESID 22 (V): ----- -0.561 ----- ----- ----- 0.888 RESID 23 (G): ----- ----- ----- ----- ----- 0.534 RESID 24 (G): ----- ----- ----- ----- ----- -0.211 RESID 25 (L): ----- -0.236 ----- ----- ----- 0.320 RESID 26 (V): ----- 0.221 ----- ----- ----- 0.568 RESID 27 (K): ----- -0.000 ----- ----- ----- -0.269 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 27 Average Difference: 0.019 +/- 0.201 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: 0.477 ppm Count: 25 Average Difference: -0.264 +/- 0.405 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.205 0.095 RESID 3 (K): HA 4.270 4.270 4.070 0.200 RESID 3 (K): H 8.190 8.190 8.382 -0.192 RESID 4 (N): HA 4.740 4.740 5.020 -0.280 RESID 4 (N): H 8.560 8.560 7.905 0.655 RESID 5 (W): HA 4.400 4.400 4.419 -0.019 RESID 5 (W): H 8.540 8.540 7.506 1.034 RESID 6 (F): HA 4.410 4.410 4.574 -0.164 RESID 6 (F): H 7.480 7.480 7.840 -0.360 RESID 7 (D): HA 4.640 4.640 4.630 0.010 RESID 7 (D): H 7.820 7.820 7.727 0.093 RESID 8 (I): HA 3.940 3.940 3.846 0.094 RESID 8 (I): H 8.190 8.190 7.814 0.376 RESID 9 (T): HA 3.940 3.940 4.037 -0.097 RESID 9 (T): H 8.210 8.210 8.024 0.186 RESID 10 (N): HA 4.660 4.660 4.731 -0.071 RESID 10 (N): H 8.280 8.280 7.955 0.325 RESID 11 (W): HA 4.740 4.740 4.643 0.097 RESID 11 (W): H 8.040 8.040 7.732 0.308 RESID 12 (L): HA 4.070 4.070 3.952 0.118 RESID 12 (L): H 8.130 8.130 7.834 0.296 RESID 13 (W): HA 4.060 4.060 4.158 -0.098 RESID 13 (W): H 8.270 8.270 7.847 0.423 RESID 14 (Y): HA 4.050 4.050 3.946 0.104 RESID 14 (Y): H 7.620 7.620 7.493 0.127 RESID 15 (I): HA 3.770 3.770 3.784 -0.014 RESID 15 (I): H 8.220 8.220 7.668 0.552 RESID 16 (K): HA 3.830 3.830 4.019 -0.189 RESID 16 (K): H 8.430 8.430 8.142 0.288 RESID 17 (L): HA 3.870 3.870 3.756 0.114 RESID 17 (L): H 7.730 7.730 8.006 -0.276 RESID 18 (F): HA 4.060 4.060 4.072 -0.012 RESID 18 (F): H 8.370 8.370 8.183 0.187 RESID 19 (I): HA 3.450 3.450 3.352 0.098 RESID 19 (I): H 8.480 8.480 7.413 1.067 RESID 20 (M): HA 4.060 4.060 4.058 0.003 RESID 20 (M): H 8.140 8.140 7.171 0.969 RESID 21 (I): HA 3.670 3.670 3.869 -0.199 RESID 21 (I): H 8.340 8.340 8.198 0.142 RESID 22 (V): HA 3.400 3.400 3.960 -0.560 RESID 22 (V): H 8.400 8.400 7.488 0.912 RESID 23 (G): H 8.570 8.570 7.993 0.577 RESID 24 (G): H 7.860 7.860 8.073 -0.213 RESID 25 (L): HA 4.110 4.110 4.338 -0.228 RESID 25 (L): H 8.000 8.000 7.715 0.285 RESID 26 (V): HA 3.720 3.720 3.487 0.233 RESID 26 (V): H 8.190 8.190 7.586 0.604 RESID 27 (K): HA 4.080 4.080 4.137 -0.057 RESID 27 (K): H 7.730 7.730 8.002 -0.272 N HA C CA CB H RESID 3 (K): ----- 0.200 ----- ----- ----- -0.192 RESID 4 (N): ----- -0.280 ----- ----- ----- 0.655 RESID 5 (W): ----- -0.019 ----- ----- ----- 1.034 RESID 6 (F): ----- -0.164 ----- ----- ----- -0.360 RESID 7 (D): ----- 0.010 ----- ----- ----- 0.093 RESID 8 (I): ----- 0.094 ----- ----- ----- 0.376 RESID 9 (T): ----- -0.097 ----- ----- ----- 0.186 RESID 10 (N): ----- -0.071 ----- ----- ----- 0.325 RESID 11 (W): ----- 0.097 ----- ----- ----- 0.308 RESID 12 (L): ----- 0.118 ----- ----- ----- 0.296 RESID 13 (W): ----- -0.098 ----- ----- ----- 0.423 RESID 14 (Y): ----- 0.104 ----- ----- ----- 0.127 RESID 15 (I): ----- -0.014 ----- ----- ----- 0.552 RESID 16 (K): ----- -0.189 ----- ----- ----- 0.288 RESID 17 (L): ----- 0.114 ----- ----- ----- -0.276 RESID 18 (F): ----- -0.012 ----- ----- ----- 0.187 RESID 19 (I): ----- 0.098 ----- ----- ----- 1.067 RESID 20 (M): ----- 0.003 ----- ----- ----- 0.969 RESID 21 (I): ----- -0.199 ----- ----- ----- 0.142 RESID 22 (V): ----- -0.560 ----- ----- ----- 0.912 RESID 23 (G): ----- ----- ----- ----- ----- 0.577 RESID 24 (G): ----- ----- ----- ----- ----- -0.213 RESID 25 (L): ----- -0.228 ----- ----- ----- 0.285 RESID 26 (V): ----- 0.233 ----- ----- ----- 0.604 RESID 27 (K): ----- -0.057 ----- ----- ----- -0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 27 Average Difference: 0.012 +/- 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: 0.516 ppm Count: 25 Average Difference: -0.324 +/- 0.410 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.112 0.188 RESID 3 (K): HA 4.270 4.270 4.134 0.136 RESID 3 (K): H 8.190 8.190 8.449 -0.259 RESID 4 (N): HA 4.740 4.740 4.866 -0.126 RESID 4 (N): H 8.560 8.560 8.098 0.462 RESID 5 (W): HA 4.400 4.400 4.609 -0.209 RESID 5 (W): H 8.540 8.540 7.868 0.672 RESID 6 (F): HA 4.410 4.410 4.738 -0.328 RESID 6 (F): H 7.480 7.480 8.015 -0.535 RESID 7 (D): HA 4.640 4.640 4.576 0.064 RESID 7 (D): H 7.820 7.820 7.965 -0.145 RESID 8 (I): HA 3.940 3.940 3.820 0.120 RESID 8 (I): H 8.190 8.190 7.902 0.288 RESID 9 (T): HA 3.940 3.940 4.029 -0.089 RESID 9 (T): H 8.210 8.210 8.046 0.164 RESID 10 (N): HA 4.660 4.660 4.694 -0.034 RESID 10 (N): H 8.280 8.280 7.972 0.308 RESID 11 (W): HA 4.740 4.740 4.669 0.071 RESID 11 (W): H 8.040 8.040 7.775 0.265 RESID 12 (L): HA 4.070 4.070 3.952 0.118 RESID 12 (L): H 8.130 8.130 7.850 0.280 RESID 13 (W): HA 4.060 4.060 4.162 -0.102 RESID 13 (W): H 8.270 8.270 8.001 0.269 RESID 14 (Y): HA 4.050 4.050 3.972 0.078 RESID 14 (Y): H 7.620 7.620 7.508 0.112 RESID 15 (I): HA 3.770 3.770 3.784 -0.014 RESID 15 (I): H 8.220 8.220 7.796 0.424 RESID 16 (K): HA 3.830 3.830 4.012 -0.182 RESID 16 (K): H 8.430 8.430 8.120 0.310 RESID 17 (L): HA 3.870 3.870 3.756 0.114 RESID 17 (L): H 7.730 7.730 8.024 -0.294 RESID 18 (F): HA 4.060 4.060 4.090 -0.030 RESID 18 (F): H 8.370 8.370 8.152 0.218 RESID 19 (I): HA 3.450 3.450 3.381 0.069 RESID 19 (I): H 8.480 8.480 7.439 1.041 RESID 20 (M): HA 4.060 4.060 4.057 0.003 RESID 20 (M): H 8.140 8.140 7.181 0.959 RESID 21 (I): HA 3.670 3.670 3.862 -0.192 RESID 21 (I): H 8.340 8.340 8.127 0.213 RESID 22 (V): HA 3.400 3.400 3.939 -0.539 RESID 22 (V): H 8.400 8.400 7.461 0.939 RESID 23 (G): H 8.570 8.570 8.020 0.550 RESID 24 (G): H 7.860 7.860 8.059 -0.199 RESID 25 (L): HA 4.110 4.110 4.278 -0.168 RESID 25 (L): H 8.000 8.000 7.695 0.305 RESID 26 (V): HA 3.720 3.720 3.413 0.307 RESID 26 (V): H 8.190 8.190 7.462 0.728 RESID 27 (K): HA 4.080 4.080 4.080 0.000 RESID 27 (K): H 7.730 7.730 8.392 -0.662 N HA C CA CB H RESID 3 (K): ----- 0.136 ----- ----- ----- -0.259 RESID 4 (N): ----- -0.126 ----- ----- ----- 0.462 RESID 5 (W): ----- -0.209 ----- ----- ----- 0.672 RESID 6 (F): ----- -0.328 ----- ----- ----- -0.535 RESID 7 (D): ----- 0.064 ----- ----- ----- -0.145 RESID 8 (I): ----- 0.120 ----- ----- ----- 0.288 RESID 9 (T): ----- -0.089 ----- ----- ----- 0.164 RESID 10 (N): ----- -0.034 ----- ----- ----- 0.308 RESID 11 (W): ----- 0.071 ----- ----- ----- 0.265 RESID 12 (L): ----- 0.118 ----- ----- ----- 0.280 RESID 13 (W): ----- -0.102 ----- ----- ----- 0.269 RESID 14 (Y): ----- 0.078 ----- ----- ----- 0.112 RESID 15 (I): ----- -0.014 ----- ----- ----- 0.424 RESID 16 (K): ----- -0.182 ----- ----- ----- 0.310 RESID 17 (L): ----- 0.114 ----- ----- ----- -0.294 RESID 18 (F): ----- -0.030 ----- ----- ----- 0.218 RESID 19 (I): ----- 0.069 ----- ----- ----- 1.041 RESID 20 (M): ----- 0.003 ----- ----- ----- 0.959 RESID 21 (I): ----- -0.192 ----- ----- ----- 0.213 RESID 22 (V): ----- -0.539 ----- ----- ----- 0.939 RESID 23 (G): ----- ----- ----- ----- ----- 0.550 RESID 24 (G): ----- ----- ----- ----- ----- -0.199 RESID 25 (L): ----- -0.168 ----- ----- ----- 0.305 RESID 26 (V): ----- 0.307 ----- ----- ----- 0.728 RESID 27 (K): ----- 0.000 ----- ----- ----- -0.662 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: 27 Average Difference: 0.009 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 25 Average Difference: -0.257 +/- 0.437 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.300 4.300 4.148 0.152 RESID 3 (K): HA 4.270 4.270 4.116 0.154 RESID 3 (K): H 8.190 8.190 8.399 -0.209 RESID 4 (N): HA 4.740 4.740 4.864 -0.124 RESID 4 (N): H 8.560 8.560 7.852 0.708 RESID 5 (W): HA 4.400 4.400 4.456 -0.056 RESID 5 (W): H 8.540 8.540 7.659 0.881 RESID 6 (F): HA 4.410 4.410 4.648 -0.238 RESID 6 (F): H 7.480 7.480 8.421 -0.941 RESID 7 (D): HA 4.640 4.640 4.638 0.002 RESID 7 (D): H 7.820 7.820 7.642 0.178 RESID 8 (I): HA 3.940 3.940 3.909 0.031 RESID 8 (I): H 8.190 8.190 7.872 0.318 RESID 9 (T): HA 3.940 3.940 4.003 -0.063 RESID 9 (T): H 8.210 8.210 8.110 0.100 RESID 10 (N): HA 4.660 4.660 4.711 -0.051 RESID 10 (N): H 8.280 8.280 7.980 0.300 RESID 11 (W): HA 4.740 4.740 4.689 0.051 RESID 11 (W): H 8.040 8.040 7.779 0.261 RESID 12 (L): HA 4.070 4.070 3.957 0.113 RESID 12 (L): H 8.130 8.130 7.859 0.271 RESID 13 (W): HA 4.060 4.060 4.160 -0.100 RESID 13 (W): H 8.270 8.270 7.966 0.304 RESID 14 (Y): HA 4.050 4.050 3.970 0.080 RESID 14 (Y): H 7.620 7.620 7.517 0.103 RESID 15 (I): HA 3.770 3.770 3.788 -0.019 RESID 15 (I): H 8.220 8.220 7.694 0.526 RESID 16 (K): HA 3.830 3.830 4.015 -0.185 RESID 16 (K): H 8.430 8.430 8.147 0.283 RESID 17 (L): HA 3.870 3.870 3.762 0.108 RESID 17 (L): H 7.730 7.730 8.016 -0.286 RESID 18 (F): HA 4.060 4.060 4.077 -0.017 RESID 18 (F): H 8.370 8.370 8.182 0.188 RESID 19 (I): HA 3.450 3.450 3.365 0.085 RESID 19 (I): H 8.480 8.480 7.432 1.048 RESID 20 (M): HA 4.060 4.060 4.051 0.009 RESID 20 (M): H 8.140 8.140 7.212 0.928 RESID 21 (I): HA 3.670 3.670 3.885 -0.215 RESID 21 (I): H 8.340 8.340 8.176 0.164 RESID 22 (V): HA 3.400 3.400 3.956 -0.556 RESID 22 (V): H 8.400 8.400 7.531 0.869 RESID 23 (G): H 8.570 8.570 8.062 0.508 RESID 24 (G): H 7.860 7.860 8.061 -0.201 RESID 25 (L): HA 4.110 4.110 4.295 -0.185 RESID 25 (L): H 8.000 8.000 7.759 0.241 RESID 26 (V): HA 3.720 3.720 3.464 0.256 RESID 26 (V): H 8.190 8.190 7.643 0.547 RESID 27 (K): HA 4.080 4.080 4.092 -0.012 RESID 27 (K): H 7.730 7.730 8.166 -0.436 N HA C CA CB H RESID 3 (K): ----- 0.154 ----- ----- ----- -0.209 RESID 4 (N): ----- -0.124 ----- ----- ----- 0.708 RESID 5 (W): ----- -0.056 ----- ----- ----- 0.881 RESID 6 (F): ----- -0.238 ----- ----- ----- -0.941 RESID 7 (D): ----- 0.002 ----- ----- ----- 0.178 RESID 8 (I): ----- 0.031 ----- ----- ----- 0.318 RESID 9 (T): ----- -0.063 ----- ----- ----- 0.100 RESID 10 (N): ----- -0.051 ----- ----- ----- 0.300 RESID 11 (W): ----- 0.051 ----- ----- ----- 0.261 RESID 12 (L): ----- 0.113 ----- ----- ----- 0.271 RESID 13 (W): ----- -0.100 ----- ----- ----- 0.304 RESID 14 (Y): ----- 0.080 ----- ----- ----- 0.103 RESID 15 (I): ----- -0.019 ----- ----- ----- 0.526 RESID 16 (K): ----- -0.185 ----- ----- ----- 0.283 RESID 17 (L): ----- 0.108 ----- ----- ----- -0.286 RESID 18 (F): ----- -0.017 ----- ----- ----- 0.188 RESID 19 (I): ----- 0.085 ----- ----- ----- 1.048 RESID 20 (M): ----- 0.009 ----- ----- ----- 0.928 RESID 21 (I): ----- -0.215 ----- ----- ----- 0.164 RESID 22 (V): ----- -0.556 ----- ----- ----- 0.869 RESID 23 (G): ----- ----- ----- ----- ----- 0.508 RESID 24 (G): ----- ----- ----- ----- ----- -0.201 RESID 25 (L): ----- -0.185 ----- ----- ----- 0.241 RESID 26 (V): ----- 0.256 ----- ----- ----- 0.547 RESID 27 (K): ----- -0.012 ----- ----- ----- -0.436 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: 27 Average Difference: 0.013 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 25 Average Difference: -0.266 +/- 0.455 ppm