For BMRB entry 19822: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.454 0.366 RESID 2 (I): CA 63.430 63.430 63.379 0.051 RESID 2 (I): CB 37.770 37.770 37.770 -0.000 RESID 2 (I): H 7.080 7.080 8.104 -1.024 RESID 3 (V): N 122.980 122.980 118.535 4.445 RESID 3 (V): HA 3.540 3.540 3.587 -0.047 RESID 3 (V): CB 31.420 31.420 30.774 0.646 RESID 3 (V): H 8.190 8.190 7.824 0.366 RESID 4 (E): N 121.710 121.710 120.837 0.873 RESID 4 (E): HA 4.040 4.040 3.910 0.130 RESID 4 (E): CB 29.000 29.000 29.319 -0.319 RESID 4 (E): H 8.350 8.350 7.862 0.487 RESID 5 (Q): N 110.870 110.870 118.069 -7.199 RESID 5 (Q): HA 3.990 3.990 4.106 -0.116 RESID 5 (Q): CA 58.340 58.340 58.713 -0.373 RESID 5 (Q): CB 29.460 29.460 28.663 0.797 RESID 5 (Q): H 8.260 8.260 7.888 0.372 RESID 6 (C): CB 39.400 39.400 27.075 12.325 RESID 7 (C): N 118.590 118.590 120.159 -1.569 RESID 7 (C): HA 4.840 4.840 4.340 0.500 RESID 7 (C): CA 56.970 56.970 61.699 -4.729 RESID 7 (C): CB 38.810 38.810 27.076 11.734 RESID 7 (C): H 8.160 8.160 8.928 -0.768 RESID 8 (T): HA 3.980 3.980 4.135 -0.155 RESID 8 (T): CA 64.480 64.480 64.834 -0.354 RESID 8 (T): CB 68.600 68.600 69.247 -0.647 RESID 8 (T): H 8.230 8.230 7.898 0.332 RESID 9 (S): HA 4.706 4.706 4.704 0.002 RESID 9 (S): CA 56.480 56.480 56.951 -0.471 RESID 9 (S): CB 64.590 64.590 66.281 -1.692 RESID 9 (S): H 7.320 7.320 7.762 -0.442 RESID 10 (I): N 117.550 117.550 121.241 -3.691 RESID 10 (I): HA 4.250 4.250 4.019 0.231 RESID 10 (I): CA 60.180 60.180 61.159 -0.979 RESID 10 (I): CB 38.900 38.900 38.219 0.681 RESID 10 (I): H 7.810 7.810 8.261 -0.451 RESID 11 (C): H 9.920 9.920 8.796 1.124 RESID 12 (S): HA 4.560 4.560 4.742 -0.182 RESID 12 (S): CA 56.610 56.610 57.068 -0.458 RESID 12 (S): CB 65.750 65.750 65.897 -0.147 RESID 13 (L): N 121.930 121.930 125.106 -3.176 RESID 13 (L): HA 3.790 3.790 3.876 -0.086 RESID 13 (L): CA 58.480 58.480 57.698 0.782 RESID 13 (L): CB 41.170 41.170 40.590 0.580 RESID 13 (L): H 8.650 8.650 8.456 0.194 RESID 14 (Y): N 115.930 115.930 115.923 0.007 RESID 14 (Y): HA 4.250 4.250 4.100 0.150 RESID 14 (Y): CA 60.040 60.040 61.128 -1.088 RESID 14 (Y): CB 37.730 37.730 36.577 1.153 RESID 14 (Y): H 7.600 7.600 7.172 0.428 RESID 15 (Q): N 118.260 118.260 116.997 1.263 RESID 15 (Q): HA 3.870 3.870 3.983 -0.113 RESID 15 (Q): CA 58.470 58.470 58.638 -0.168 RESID 15 (Q): CB 29.280 29.280 28.132 1.148 RESID 15 (Q): H 7.430 7.430 7.834 -0.404 RESID 16 (L): N 119.850 119.850 119.681 0.169 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.658 0.292 RESID 16 (L): CB 41.980 41.980 41.937 0.043 RESID 16 (L): H 7.870 7.870 8.065 -0.195 RESID 17 (E): N 116.160 116.160 120.985 -4.825 RESID 17 (E): HA 4.110 4.110 4.006 0.104 RESID 17 (E): CA 58.200 58.200 59.186 -0.986 RESID 17 (E): CB 29.310 29.310 29.227 0.083 RESID 17 (E): H 8.050 8.050 8.751 -0.701 RESID 18 (N): N 116.120 116.120 118.431 -2.311 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.711 -0.951 RESID 18 (N): CB 38.570 38.570 38.020 0.550 RESID 18 (N): H 7.250 7.250 8.213 -0.963 RESID 19 (Y): N 117.010 117.010 115.839 1.171 RESID 19 (Y): HA 4.330 4.330 4.592 -0.262 RESID 19 (Y): CA 59.060 59.060 56.987 2.073 RESID 19 (Y): CB 38.610 38.610 37.898 0.712 RESID 19 (Y): H 7.950 7.950 7.179 0.771 RESID 20 (C): N 116.970 116.970 121.273 -4.303 RESID 20 (C): HA 5.060 5.060 4.381 0.679 RESID 20 (C): CA 53.240 53.240 59.052 -5.812 RESID 20 (C): CB 35.490 35.490 24.625 10.865 RESID 20 (C): H 7.400 7.400 8.343 -0.943 N HA C CA CB H RESID 3 (V): 4.445 -0.047 ----- ----- 0.646 0.366 RESID 4 (E): 0.873 0.130 ----- ----- -0.319 0.487 RESID 5 (Q): -7.199 -0.116 ----- -0.373 0.797 0.372 RESID 6 (C): ----- ----- ----- ----- 12.325 ----- RESID 7 (C): -1.569 0.500 ----- -4.729 11.734 -0.768 RESID 8 (T): ----- -0.155 ----- -0.354 -0.647 0.332 RESID 9 (S): ----- 0.002 ----- -0.471 -1.692 -0.442 RESID 10 (I): -3.691 0.231 ----- -0.979 0.681 -0.451 RESID 11 (C): ----- ----- ----- ----- ----- 1.124 RESID 12 (S): ----- -0.182 ----- -0.458 -0.147 ----- RESID 13 (L): -3.176 -0.086 ----- 0.782 0.580 0.194 RESID 14 (Y): 0.007 0.150 ----- -1.088 1.153 0.428 RESID 15 (Q): 1.263 -0.113 ----- -0.168 1.148 -0.404 RESID 16 (L): 0.169 -0.268 ----- 0.292 0.043 -0.195 RESID 17 (E): -4.825 0.104 ----- -0.986 0.083 -0.701 RESID 18 (N): -2.311 0.098 ----- -0.951 0.550 -0.963 RESID 19 (Y): 1.171 -0.262 ----- 2.073 0.712 0.771 RESID 20 (C): -4.303 0.679 ----- -5.812 10.865 -0.943 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 13 Average Difference: 1.473 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 17 Average Difference: -0.061 +/- 0.266 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: 2.096 ppm Count: 15 Average Difference: 0.878 +/- 1.970 ppm DATA CS_STAT_INFO CB RMS: 4.809 ppm Count: 18 Average Difference: -2.140 +/- 4.432 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 17 Average Difference: 0.107 +/- 0.664 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.619 0.201 RESID 2 (I): CA 63.430 63.430 62.610 0.820 RESID 2 (I): CB 37.770 37.770 37.560 0.209 RESID 2 (I): H 7.080 7.080 7.823 -0.743 RESID 3 (V): N 122.980 122.980 119.265 3.715 RESID 3 (V): HA 3.540 3.540 3.517 0.023 RESID 3 (V): CB 31.420 31.420 31.210 0.210 RESID 3 (V): H 8.190 8.190 7.789 0.401 RESID 4 (E): N 121.710 121.710 120.048 1.662 RESID 4 (E): HA 4.040 4.040 3.886 0.154 RESID 4 (E): CB 29.000 29.000 29.414 -0.414 RESID 4 (E): H 8.350 8.350 8.204 0.146 RESID 5 (Q): N 110.870 110.870 117.991 -7.121 RESID 5 (Q): HA 3.990 3.990 4.112 -0.122 RESID 5 (Q): CA 58.340 58.340 58.751 -0.411 RESID 5 (Q): CB 29.460 29.460 28.718 0.741 RESID 5 (Q): H 8.260 8.260 7.894 0.366 RESID 6 (C): CB 39.400 39.400 27.059 12.341 RESID 7 (C): N 118.590 118.590 119.958 -1.368 RESID 7 (C): HA 4.840 4.840 4.431 0.409 RESID 7 (C): CA 56.970 56.970 61.699 -4.729 RESID 7 (C): CB 38.810 38.810 27.160 11.650 RESID 7 (C): H 8.160 8.160 8.841 -0.681 RESID 8 (T): HA 3.980 3.980 4.258 -0.278 RESID 8 (T): CA 64.480 64.480 64.620 -0.140 RESID 8 (T): CB 68.600 68.600 69.221 -0.621 RESID 8 (T): H 8.230 8.230 7.981 0.249 RESID 9 (S): HA 4.706 4.706 4.728 -0.022 RESID 9 (S): CA 56.480 56.480 56.796 -0.316 RESID 9 (S): CB 64.590 64.590 66.249 -1.659 RESID 9 (S): H 7.320 7.320 7.753 -0.433 RESID 10 (I): N 117.550 117.550 121.203 -3.653 RESID 10 (I): HA 4.250 4.250 4.006 0.244 RESID 10 (I): CA 60.180 60.180 61.216 -1.036 RESID 10 (I): CB 38.900 38.900 38.165 0.735 RESID 10 (I): H 7.810 7.810 8.296 -0.486 RESID 11 (C): H 9.920 9.920 8.803 1.117 RESID 12 (S): HA 4.560 4.560 4.736 -0.176 RESID 12 (S): CA 56.610 56.610 56.803 -0.193 RESID 12 (S): CB 65.750 65.750 65.731 0.019 RESID 13 (L): N 121.930 121.930 124.809 -2.879 RESID 13 (L): HA 3.790 3.790 3.857 -0.067 RESID 13 (L): CA 58.480 58.480 57.711 0.769 RESID 13 (L): CB 41.170 41.170 40.752 0.417 RESID 13 (L): H 8.650 8.650 8.460 0.190 RESID 14 (Y): N 115.930 115.930 115.565 0.365 RESID 14 (Y): HA 4.250 4.250 4.050 0.200 RESID 14 (Y): CA 60.040 60.040 61.376 -1.336 RESID 14 (Y): CB 37.730 37.730 36.675 1.055 RESID 14 (Y): H 7.600 7.600 7.237 0.363 RESID 15 (Q): N 118.260 118.260 117.123 1.137 RESID 15 (Q): HA 3.870 3.870 3.980 -0.110 RESID 15 (Q): CA 58.470 58.470 58.588 -0.118 RESID 15 (Q): CB 29.280 29.280 28.210 1.070 RESID 15 (Q): H 7.430 7.430 7.799 -0.369 RESID 16 (L): N 119.850 119.850 119.698 0.152 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.666 0.284 RESID 16 (L): CB 41.980 41.980 41.949 0.031 RESID 16 (L): H 7.870 7.870 8.056 -0.186 RESID 17 (E): N 116.160 116.160 121.002 -4.842 RESID 17 (E): HA 4.110 4.110 3.998 0.112 RESID 17 (E): CA 58.200 58.200 59.203 -1.003 RESID 17 (E): CB 29.310 29.310 29.217 0.093 RESID 17 (E): H 8.050 8.050 8.767 -0.717 RESID 18 (N): N 116.120 116.120 118.434 -2.314 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.698 -0.938 RESID 18 (N): CB 38.570 38.570 38.005 0.565 RESID 18 (N): H 7.250 7.250 8.205 -0.955 RESID 19 (Y): N 117.010 117.010 115.822 1.188 RESID 19 (Y): HA 4.330 4.330 4.595 -0.265 RESID 19 (Y): CA 59.060 59.060 56.984 2.076 RESID 19 (Y): CB 38.610 38.610 37.897 0.713 RESID 19 (Y): H 7.950 7.950 7.182 0.768 RESID 20 (C): N 116.970 116.970 121.430 -4.460 RESID 20 (C): HA 5.060 5.060 4.380 0.680 RESID 20 (C): CA 53.240 53.240 59.068 -5.828 RESID 20 (C): CB 35.490 35.490 24.640 10.850 RESID 20 (C): H 7.400 7.400 8.355 -0.955 N HA C CA CB H RESID 3 (V): 3.715 0.023 ----- ----- 0.210 0.401 RESID 4 (E): 1.662 0.154 ----- ----- -0.414 0.146 RESID 5 (Q): -7.121 -0.122 ----- -0.411 0.741 0.366 RESID 6 (C): ----- ----- ----- ----- 12.341 ----- RESID 7 (C): -1.368 0.409 ----- -4.729 11.650 -0.681 RESID 8 (T): ----- -0.278 ----- -0.140 -0.621 0.249 RESID 9 (S): ----- -0.022 ----- -0.316 -1.659 -0.433 RESID 10 (I): -3.653 0.244 ----- -1.036 0.735 -0.486 RESID 11 (C): ----- ----- ----- ----- ----- 1.117 RESID 12 (S): ----- -0.176 ----- -0.193 0.019 ----- RESID 13 (L): -2.879 -0.067 ----- 0.769 0.417 0.190 RESID 14 (Y): 0.365 0.200 ----- -1.336 1.055 0.363 RESID 15 (Q): 1.137 -0.110 ----- -0.118 1.070 -0.369 RESID 16 (L): 0.152 -0.268 ----- 0.284 0.031 -0.186 RESID 17 (E): -4.842 0.112 ----- -1.003 0.093 -0.717 RESID 18 (N): -2.314 0.099 ----- -0.938 0.565 -0.955 RESID 19 (Y): 1.188 -0.265 ----- 2.076 0.713 0.768 RESID 20 (C): -4.460 0.680 ----- -5.828 10.850 -0.955 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 13 Average Difference: 1.417 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 17 Average Difference: -0.048 +/- 0.257 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: 2.114 ppm Count: 15 Average Difference: 0.807 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 4.793 ppm Count: 18 Average Difference: -2.111 +/- 4.427 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 17 Average Difference: 0.113 +/- 0.618 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.479 0.341 RESID 2 (I): CA 63.430 63.430 63.031 0.399 RESID 2 (I): CB 37.770 37.770 37.803 -0.033 RESID 2 (I): H 7.080 7.080 8.164 -1.084 RESID 3 (V): N 122.980 122.980 118.549 4.431 RESID 3 (V): HA 3.540 3.540 3.476 0.064 RESID 3 (V): CB 31.420 31.420 31.300 0.120 RESID 3 (V): H 8.190 8.190 7.839 0.351 RESID 4 (E): N 121.710 121.710 120.380 1.330 RESID 4 (E): HA 4.040 4.040 3.883 0.157 RESID 4 (E): CB 29.000 29.000 29.335 -0.335 RESID 4 (E): H 8.350 8.350 7.860 0.490 RESID 5 (Q): N 110.870 110.870 118.010 -7.140 RESID 5 (Q): HA 3.990 3.990 4.111 -0.121 RESID 5 (Q): CA 58.340 58.340 58.718 -0.378 RESID 5 (Q): CB 29.460 29.460 28.689 0.771 RESID 5 (Q): H 8.260 8.260 7.857 0.403 RESID 6 (C): CB 39.400 39.400 27.068 12.332 RESID 7 (C): N 118.590 118.590 120.000 -1.410 RESID 7 (C): HA 4.840 4.840 4.430 0.410 RESID 7 (C): CA 56.970 56.970 61.705 -4.735 RESID 7 (C): CB 38.810 38.810 27.130 11.680 RESID 7 (C): H 8.160 8.160 8.835 -0.675 RESID 8 (T): HA 3.980 3.980 4.256 -0.276 RESID 8 (T): CA 64.480 64.480 64.711 -0.231 RESID 8 (T): CB 68.600 68.600 69.250 -0.650 RESID 8 (T): H 8.230 8.230 7.900 0.330 RESID 9 (S): HA 4.706 4.706 4.731 -0.025 RESID 9 (S): CA 56.480 56.480 56.739 -0.259 RESID 9 (S): CB 64.590 64.590 66.234 -1.644 RESID 9 (S): H 7.320 7.320 7.770 -0.450 RESID 10 (I): N 117.550 117.550 121.250 -3.700 RESID 10 (I): HA 4.250 4.250 4.005 0.245 RESID 10 (I): CA 60.180 60.180 61.188 -1.008 RESID 10 (I): CB 38.900 38.900 38.231 0.669 RESID 10 (I): H 7.810 7.810 8.290 -0.480 RESID 11 (C): H 9.920 9.920 8.748 1.172 RESID 12 (S): HA 4.560 4.560 4.724 -0.164 RESID 12 (S): CA 56.610 56.610 57.026 -0.416 RESID 12 (S): CB 65.750 65.750 65.931 -0.181 RESID 13 (L): N 121.930 121.930 124.008 -2.078 RESID 13 (L): HA 3.790 3.790 3.822 -0.032 RESID 13 (L): CA 58.480 58.480 57.954 0.526 RESID 13 (L): CB 41.170 41.170 41.163 0.007 RESID 13 (L): H 8.650 8.650 8.538 0.112 RESID 14 (Y): N 115.930 115.930 115.838 0.092 RESID 14 (Y): HA 4.250 4.250 4.105 0.145 RESID 14 (Y): CA 60.040 60.040 61.332 -1.292 RESID 14 (Y): CB 37.730 37.730 36.572 1.159 RESID 14 (Y): H 7.600 7.600 6.997 0.603 RESID 15 (Q): N 118.260 118.260 117.107 1.153 RESID 15 (Q): HA 3.870 3.870 3.980 -0.110 RESID 15 (Q): CA 58.470 58.470 58.577 -0.107 RESID 15 (Q): CB 29.280 29.280 28.207 1.073 RESID 15 (Q): H 7.430 7.430 7.790 -0.360 RESID 16 (L): N 119.850 119.850 119.701 0.149 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.658 0.291 RESID 16 (L): CB 41.980 41.980 41.939 0.041 RESID 16 (L): H 7.870 7.870 8.055 -0.185 RESID 17 (E): N 116.160 116.160 120.999 -4.839 RESID 17 (E): HA 4.110 4.110 4.005 0.105 RESID 17 (E): CA 58.200 58.200 59.191 -0.991 RESID 17 (E): CB 29.310 29.310 29.225 0.085 RESID 17 (E): H 8.050 8.050 8.761 -0.711 RESID 18 (N): N 116.120 116.120 118.426 -2.306 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.700 -0.940 RESID 18 (N): CB 38.570 38.570 38.012 0.558 RESID 18 (N): H 7.250 7.250 8.209 -0.959 RESID 19 (Y): N 117.010 117.010 115.854 1.156 RESID 19 (Y): HA 4.330 4.330 4.594 -0.264 RESID 19 (Y): CA 59.060 59.060 56.973 2.087 RESID 19 (Y): CB 38.610 38.610 37.891 0.719 RESID 19 (Y): H 7.950 7.950 7.176 0.774 RESID 20 (C): N 116.970 116.970 121.307 -4.337 RESID 20 (C): HA 5.060 5.060 4.378 0.682 RESID 20 (C): CA 53.240 53.240 59.071 -5.831 RESID 20 (C): CB 35.490 35.490 24.628 10.863 RESID 20 (C): H 7.400 7.400 8.364 -0.964 N HA C CA CB H RESID 3 (V): 4.431 0.064 ----- ----- 0.120 0.351 RESID 4 (E): 1.330 0.157 ----- ----- -0.335 0.490 RESID 5 (Q): -7.140 -0.121 ----- -0.378 0.771 0.403 RESID 6 (C): ----- ----- ----- ----- 12.332 ----- RESID 7 (C): -1.410 0.410 ----- -4.735 11.680 -0.675 RESID 8 (T): ----- -0.276 ----- -0.231 -0.650 0.330 RESID 9 (S): ----- -0.025 ----- -0.259 -1.644 -0.450 RESID 10 (I): -3.700 0.245 ----- -1.008 0.669 -0.480 RESID 11 (C): ----- ----- ----- ----- ----- 1.172 RESID 12 (S): ----- -0.164 ----- -0.416 -0.181 ----- RESID 13 (L): -2.078 -0.032 ----- 0.526 0.007 0.112 RESID 14 (Y): 0.092 0.145 ----- -1.292 1.159 0.603 RESID 15 (Q): 1.153 -0.110 ----- -0.107 1.073 -0.360 RESID 16 (L): 0.149 -0.268 ----- 0.291 0.041 -0.185 RESID 17 (E): -4.839 0.105 ----- -0.991 0.085 -0.711 RESID 18 (N): -2.306 0.098 ----- -0.940 0.558 -0.959 RESID 19 (Y): 1.156 -0.264 ----- 2.087 0.719 0.774 RESID 20 (C): -4.337 0.682 ----- -5.831 10.863 -0.964 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 13 Average Difference: 1.346 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 17 Average Difference: -0.058 +/- 0.262 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: 2.102 ppm Count: 15 Average Difference: 0.859 +/- 1.986 ppm DATA CS_STAT_INFO CB RMS: 4.797 ppm Count: 18 Average Difference: -2.069 +/- 4.453 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 17 Average Difference: 0.096 +/- 0.680 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.495 0.325 RESID 2 (I): CA 63.430 63.430 63.050 0.380 RESID 2 (I): CB 37.770 37.770 37.806 -0.035 RESID 2 (I): H 7.080 7.080 8.165 -1.085 RESID 3 (V): N 122.980 122.980 118.591 4.389 RESID 3 (V): HA 3.540 3.540 3.476 0.064 RESID 3 (V): CB 31.420 31.420 31.290 0.130 RESID 3 (V): H 8.190 8.190 7.832 0.358 RESID 4 (E): N 121.710 121.710 120.361 1.349 RESID 4 (E): HA 4.040 4.040 3.881 0.159 RESID 4 (E): CB 29.000 29.000 29.334 -0.334 RESID 4 (E): H 8.350 8.350 7.867 0.483 RESID 5 (Q): N 110.870 110.870 118.223 -7.353 RESID 5 (Q): HA 3.990 3.990 4.092 -0.102 RESID 5 (Q): CA 58.340 58.340 58.799 -0.459 RESID 5 (Q): CB 29.460 29.460 28.684 0.776 RESID 5 (Q): H 8.260 8.260 7.875 0.385 RESID 6 (C): CB 39.400 39.400 26.996 12.404 RESID 7 (C): N 118.590 118.590 119.452 -0.862 RESID 7 (C): HA 4.840 4.840 4.396 0.444 RESID 7 (C): CA 56.970 56.970 62.243 -5.274 RESID 7 (C): CB 38.810 38.810 26.779 12.031 RESID 7 (C): H 8.160 8.160 9.061 -0.901 RESID 8 (T): HA 3.980 3.980 4.246 -0.266 RESID 8 (T): CA 64.480 64.480 65.018 -0.538 RESID 8 (T): CB 68.600 68.600 69.175 -0.575 RESID 8 (T): H 8.230 8.230 7.871 0.359 RESID 9 (S): HA 4.706 4.706 4.683 0.023 RESID 9 (S): CA 56.480 56.480 57.337 -0.858 RESID 9 (S): CB 64.590 64.590 66.176 -1.586 RESID 9 (S): H 7.320 7.320 7.793 -0.473 RESID 10 (I): N 117.550 117.550 121.219 -3.669 RESID 10 (I): HA 4.250 4.250 4.038 0.212 RESID 10 (I): CA 60.180 60.180 61.104 -0.924 RESID 10 (I): CB 38.900 38.900 38.053 0.847 RESID 10 (I): H 7.810 7.810 8.349 -0.539 RESID 11 (C): H 9.920 9.920 8.810 1.110 RESID 12 (S): HA 4.560 4.560 4.707 -0.147 RESID 12 (S): CA 56.610 56.610 57.295 -0.685 RESID 12 (S): CB 65.750 65.750 65.546 0.204 RESID 13 (L): N 121.930 121.930 123.811 -1.881 RESID 13 (L): HA 3.790 3.790 3.859 -0.069 RESID 13 (L): CA 58.480 58.480 58.053 0.427 RESID 13 (L): CB 41.170 41.170 41.223 -0.053 RESID 13 (L): H 8.650 8.650 8.459 0.191 RESID 14 (Y): N 115.930 115.930 116.206 -0.276 RESID 14 (Y): HA 4.250 4.250 4.012 0.238 RESID 14 (Y): CA 60.040 60.040 61.759 -1.719 RESID 14 (Y): CB 37.730 37.730 36.755 0.975 RESID 14 (Y): H 7.600 7.600 7.038 0.562 RESID 15 (Q): N 118.260 118.260 116.971 1.289 RESID 15 (Q): HA 3.870 3.870 3.983 -0.113 RESID 15 (Q): CA 58.470 58.470 58.648 -0.178 RESID 15 (Q): CB 29.280 29.280 28.111 1.169 RESID 15 (Q): H 7.430 7.430 7.850 -0.420 RESID 16 (L): N 119.850 119.850 119.623 0.227 RESID 16 (L): HA 4.070 4.070 4.340 -0.270 RESID 16 (L): CA 57.950 57.950 57.643 0.307 RESID 16 (L): CB 41.980 41.980 41.933 0.047 RESID 16 (L): H 7.870 7.870 8.055 -0.185 RESID 17 (E): N 116.160 116.160 121.000 -4.840 RESID 17 (E): HA 4.110 4.110 4.012 0.098 RESID 17 (E): CA 58.200 58.200 59.174 -0.974 RESID 17 (E): CB 29.310 29.310 29.236 0.074 RESID 17 (E): H 8.050 8.050 8.748 -0.698 RESID 18 (N): N 116.120 116.120 118.441 -2.321 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.717 -0.957 RESID 18 (N): CB 38.570 38.570 38.021 0.549 RESID 18 (N): H 7.250 7.250 8.224 -0.974 RESID 19 (Y): N 117.010 117.010 115.845 1.165 RESID 19 (Y): HA 4.330 4.330 4.591 -0.261 RESID 19 (Y): CA 59.060 59.060 56.982 2.078 RESID 19 (Y): CB 38.610 38.610 37.900 0.710 RESID 19 (Y): H 7.950 7.950 7.173 0.777 RESID 20 (C): N 116.970 116.970 121.386 -4.416 RESID 20 (C): HA 5.060 5.060 4.379 0.681 RESID 20 (C): CA 53.240 53.240 59.061 -5.821 RESID 20 (C): CB 35.490 35.490 24.656 10.834 RESID 20 (C): H 7.400 7.400 8.344 -0.944 N HA C CA CB H RESID 3 (V): 4.389 0.064 ----- ----- 0.130 0.358 RESID 4 (E): 1.349 0.159 ----- ----- -0.334 0.483 RESID 5 (Q): -7.353 -0.102 ----- -0.459 0.776 0.385 RESID 6 (C): ----- ----- ----- ----- 12.404 ----- RESID 7 (C): -0.862 0.444 ----- -5.274 12.031 -0.901 RESID 8 (T): ----- -0.266 ----- -0.538 -0.575 0.359 RESID 9 (S): ----- 0.023 ----- -0.858 -1.586 -0.473 RESID 10 (I): -3.669 0.212 ----- -0.924 0.847 -0.539 RESID 11 (C): ----- ----- ----- ----- ----- 1.110 RESID 12 (S): ----- -0.147 ----- -0.685 0.204 ----- RESID 13 (L): -1.881 -0.069 ----- 0.427 -0.053 0.191 RESID 14 (Y): -0.276 0.238 ----- -1.719 0.975 0.562 RESID 15 (Q): 1.289 -0.113 ----- -0.178 1.169 -0.420 RESID 16 (L): 0.227 -0.270 ----- 0.307 0.047 -0.185 RESID 17 (E): -4.840 0.098 ----- -0.974 0.074 -0.698 RESID 18 (N): -2.321 0.098 ----- -0.957 0.549 -0.974 RESID 19 (Y): 1.165 -0.261 ----- 2.078 0.710 0.777 RESID 20 (C): -4.416 0.681 ----- -5.821 10.834 -0.944 DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 13 Average Difference: 1.323 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 17 Average Difference: -0.065 +/- 0.263 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: 2.219 ppm Count: 15 Average Difference: 1.013 +/- 2.043 ppm DATA CS_STAT_INFO CB RMS: 4.850 ppm Count: 18 Average Difference: -2.120 +/- 4.489 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 17 Average Difference: 0.117 +/- 0.691 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.454 0.366 RESID 2 (I): CA 63.430 63.430 63.481 -0.051 RESID 2 (I): CB 37.770 37.770 37.779 -0.009 RESID 2 (I): H 7.080 7.080 8.160 -1.080 RESID 3 (V): N 122.980 122.980 119.088 3.892 RESID 3 (V): HA 3.540 3.540 3.565 -0.025 RESID 3 (V): CB 31.420 31.420 31.236 0.184 RESID 3 (V): H 8.190 8.190 7.756 0.434 RESID 4 (E): N 121.710 121.710 120.358 1.352 RESID 4 (E): HA 4.040 4.040 3.881 0.159 RESID 4 (E): CB 29.000 29.000 29.337 -0.337 RESID 4 (E): H 8.350 8.350 7.836 0.514 RESID 5 (Q): N 110.870 110.870 118.222 -7.352 RESID 5 (Q): HA 3.990 3.990 4.089 -0.099 RESID 5 (Q): CA 58.340 58.340 58.783 -0.443 RESID 5 (Q): CB 29.460 29.460 28.654 0.806 RESID 5 (Q): H 8.260 8.260 7.865 0.395 RESID 6 (C): CB 39.400 39.400 27.006 12.394 RESID 7 (C): N 118.590 118.590 119.752 -1.162 RESID 7 (C): HA 4.840 4.840 4.363 0.477 RESID 7 (C): CA 56.970 56.970 62.100 -5.130 RESID 7 (C): CB 38.810 38.810 26.986 11.824 RESID 7 (C): H 8.160 8.160 8.991 -0.831 RESID 8 (T): HA 3.980 3.980 4.211 -0.231 RESID 8 (T): CA 64.480 64.480 65.289 -0.809 RESID 8 (T): CB 68.600 68.600 69.210 -0.610 RESID 8 (T): H 8.230 8.230 7.864 0.366 RESID 9 (S): HA 4.706 4.706 4.669 0.037 RESID 9 (S): CA 56.480 56.480 56.972 -0.492 RESID 9 (S): CB 64.590 64.590 66.418 -1.828 RESID 9 (S): H 7.320 7.320 7.712 -0.392 RESID 10 (I): N 117.550 117.550 121.307 -3.757 RESID 10 (I): HA 4.250 4.250 4.031 0.219 RESID 10 (I): CA 60.180 60.180 61.225 -1.045 RESID 10 (I): CB 38.900 38.900 38.352 0.548 RESID 10 (I): H 7.810 7.810 8.272 -0.462 RESID 11 (C): H 9.920 9.920 8.730 1.190 RESID 12 (S): HA 4.560 4.560 4.726 -0.166 RESID 12 (S): CA 56.610 56.610 57.284 -0.674 RESID 12 (S): CB 65.750 65.750 65.282 0.468 RESID 13 (L): N 121.930 121.930 123.698 -1.768 RESID 13 (L): HA 3.790 3.790 3.860 -0.070 RESID 13 (L): CA 58.480 58.480 57.924 0.556 RESID 13 (L): CB 41.170 41.170 41.315 -0.145 RESID 13 (L): H 8.650 8.650 8.401 0.249 RESID 14 (Y): N 115.930 115.930 116.171 -0.241 RESID 14 (Y): HA 4.250 4.250 4.060 0.190 RESID 14 (Y): CA 60.040 60.040 61.574 -1.534 RESID 14 (Y): CB 37.730 37.730 36.657 1.073 RESID 14 (Y): H 7.600 7.600 6.988 0.612 RESID 15 (Q): N 118.260 118.260 116.994 1.266 RESID 15 (Q): HA 3.870 3.870 3.984 -0.114 RESID 15 (Q): CA 58.470 58.470 58.625 -0.155 RESID 15 (Q): CB 29.280 29.280 28.137 1.143 RESID 15 (Q): H 7.430 7.430 7.828 -0.398 RESID 16 (L): N 119.850 119.850 119.702 0.148 RESID 16 (L): HA 4.070 4.070 4.336 -0.266 RESID 16 (L): CA 57.950 57.950 57.659 0.291 RESID 16 (L): CB 41.980 41.980 41.931 0.049 RESID 16 (L): H 7.870 7.870 8.062 -0.192 RESID 17 (E): N 116.160 116.160 120.971 -4.811 RESID 17 (E): HA 4.110 4.110 4.006 0.104 RESID 17 (E): CA 58.200 58.200 59.188 -0.988 RESID 17 (E): CB 29.310 29.310 29.228 0.082 RESID 17 (E): H 8.050 8.050 8.755 -0.705 RESID 18 (N): N 116.120 116.120 118.435 -2.315 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.717 -0.957 RESID 18 (N): CB 38.570 38.570 38.024 0.546 RESID 18 (N): H 7.250 7.250 8.207 -0.957 RESID 19 (Y): N 117.010 117.010 115.007 2.003 RESID 19 (Y): HA 4.330 4.330 4.578 -0.248 RESID 19 (Y): CA 59.060 59.060 57.345 1.715 RESID 19 (Y): CB 38.610 38.610 37.477 1.133 RESID 19 (Y): H 7.950 7.950 7.194 0.756 RESID 20 (C): N 116.970 116.970 121.486 -4.516 RESID 20 (C): HA 5.060 5.060 4.373 0.687 RESID 20 (C): CA 53.240 53.240 59.062 -5.822 RESID 20 (C): CB 35.490 35.490 24.591 10.899 RESID 20 (C): H 7.400 7.400 8.326 -0.926 N HA C CA CB H RESID 3 (V): 3.892 -0.025 ----- ----- 0.184 0.434 RESID 4 (E): 1.352 0.159 ----- ----- -0.337 0.514 RESID 5 (Q): -7.352 -0.099 ----- -0.443 0.806 0.395 RESID 6 (C): ----- ----- ----- ----- 12.394 ----- RESID 7 (C): -1.162 0.477 ----- -5.130 11.824 -0.831 RESID 8 (T): ----- -0.231 ----- -0.809 -0.610 0.366 RESID 9 (S): ----- 0.037 ----- -0.492 -1.828 -0.392 RESID 10 (I): -3.757 0.219 ----- -1.045 0.548 -0.462 RESID 11 (C): ----- ----- ----- ----- ----- 1.190 RESID 12 (S): ----- -0.166 ----- -0.674 0.468 ----- RESID 13 (L): -1.768 -0.070 ----- 0.556 -0.145 0.249 RESID 14 (Y): -0.241 0.190 ----- -1.534 1.073 0.612 RESID 15 (Q): 1.266 -0.114 ----- -0.155 1.143 -0.398 RESID 16 (L): 0.148 -0.266 ----- 0.291 0.049 -0.192 RESID 17 (E): -4.811 0.104 ----- -0.988 0.082 -0.705 RESID 18 (N): -2.315 0.099 ----- -0.957 0.546 -0.957 RESID 19 (Y): 2.003 -0.248 ----- 1.715 1.133 0.756 RESID 20 (C): -4.516 0.687 ----- -5.822 10.899 -0.926 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 13 Average Difference: 1.328 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 17 Average Difference: -0.066 +/- 0.266 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: 2.167 ppm Count: 15 Average Difference: 1.036 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 4.838 ppm Count: 18 Average Difference: -2.123 +/- 4.473 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 17 Average Difference: 0.084 +/- 0.695 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.623 0.197 RESID 2 (I): CA 63.430 63.430 62.567 0.863 RESID 2 (I): CB 37.770 37.770 37.569 0.201 RESID 2 (I): H 7.080 7.080 7.828 -0.748 RESID 3 (V): N 122.980 122.980 119.541 3.439 RESID 3 (V): HA 3.540 3.540 3.600 -0.060 RESID 3 (V): CB 31.420 31.420 31.122 0.298 RESID 3 (V): H 8.190 8.190 7.764 0.426 RESID 4 (E): N 121.710 121.710 120.373 1.337 RESID 4 (E): HA 4.040 4.040 3.919 0.121 RESID 4 (E): CB 29.000 29.000 29.433 -0.433 RESID 4 (E): H 8.350 8.350 8.372 -0.022 RESID 5 (Q): N 110.870 110.870 118.025 -7.155 RESID 5 (Q): HA 3.990 3.990 4.109 -0.119 RESID 5 (Q): CA 58.340 58.340 58.756 -0.416 RESID 5 (Q): CB 29.460 29.460 28.710 0.750 RESID 5 (Q): H 8.260 8.260 7.910 0.350 RESID 6 (C): CB 39.400 39.400 27.044 12.356 RESID 7 (C): N 118.590 118.590 119.724 -1.134 RESID 7 (C): HA 4.840 4.840 4.366 0.474 RESID 7 (C): CA 56.970 56.970 62.113 -5.143 RESID 7 (C): CB 38.810 38.810 26.977 11.833 RESID 7 (C): H 8.160 8.160 8.993 -0.833 RESID 8 (T): HA 3.980 3.980 4.231 -0.251 RESID 8 (T): CA 64.480 64.480 65.172 -0.692 RESID 8 (T): CB 68.600 68.600 69.203 -0.603 RESID 8 (T): H 8.230 8.230 7.840 0.390 RESID 9 (S): HA 4.706 4.706 4.676 0.030 RESID 9 (S): CA 56.480 56.480 57.271 -0.791 RESID 9 (S): CB 64.590 64.590 66.137 -1.547 RESID 9 (S): H 7.320 7.320 7.789 -0.469 RESID 10 (I): N 117.550 117.550 121.320 -3.770 RESID 10 (I): HA 4.250 4.250 4.004 0.246 RESID 10 (I): CA 60.180 60.180 61.145 -0.965 RESID 10 (I): CB 38.900 38.900 37.970 0.930 RESID 10 (I): H 7.810 7.810 8.344 -0.534 RESID 11 (C): H 9.920 9.920 8.779 1.141 RESID 12 (S): HA 4.560 4.560 4.669 -0.109 RESID 12 (S): CA 56.610 56.610 56.906 -0.296 RESID 12 (S): CB 65.750 65.750 64.997 0.753 RESID 13 (L): N 121.930 121.930 124.742 -2.812 RESID 13 (L): HA 3.790 3.790 3.874 -0.084 RESID 13 (L): CA 58.480 58.480 57.961 0.519 RESID 13 (L): CB 41.170 41.170 40.763 0.407 RESID 13 (L): H 8.650 8.650 8.298 0.352 RESID 14 (Y): N 115.930 115.930 115.675 0.255 RESID 14 (Y): HA 4.250 4.250 4.255 -0.005 RESID 14 (Y): CA 60.040 60.040 61.081 -1.041 RESID 14 (Y): CB 37.730 37.730 36.614 1.116 RESID 14 (Y): H 7.600 7.600 7.227 0.373 RESID 15 (Q): N 118.260 118.260 117.135 1.125 RESID 15 (Q): HA 3.870 3.870 3.978 -0.108 RESID 15 (Q): CA 58.470 58.470 58.581 -0.111 RESID 15 (Q): CB 29.280 29.280 28.217 1.063 RESID 15 (Q): H 7.430 7.430 7.793 -0.363 RESID 16 (L): N 119.850 119.850 119.705 0.145 RESID 16 (L): HA 4.070 4.070 4.337 -0.267 RESID 16 (L): CA 57.950 57.950 57.670 0.280 RESID 16 (L): CB 41.980 41.980 41.948 0.032 RESID 16 (L): H 7.870 7.870 8.053 -0.182 RESID 17 (E): N 116.160 116.160 121.000 -4.840 RESID 17 (E): HA 4.110 4.110 4.000 0.110 RESID 17 (E): CA 58.200 58.200 59.203 -1.003 RESID 17 (E): CB 29.310 29.310 29.217 0.093 RESID 17 (E): H 8.050 8.050 8.765 -0.715 RESID 18 (N): N 116.120 116.120 118.422 -2.302 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.711 -0.951 RESID 18 (N): CB 38.570 38.570 38.029 0.541 RESID 18 (N): H 7.250 7.250 8.213 -0.963 RESID 19 (Y): N 117.010 117.010 115.812 1.198 RESID 19 (Y): HA 4.330 4.330 4.597 -0.267 RESID 19 (Y): CA 59.060 59.060 56.954 2.106 RESID 19 (Y): CB 38.610 38.610 37.894 0.716 RESID 19 (Y): H 7.950 7.950 7.180 0.770 RESID 20 (C): N 116.970 116.970 121.332 -4.362 RESID 20 (C): HA 5.060 5.060 4.382 0.678 RESID 20 (C): CA 53.240 53.240 59.062 -5.822 RESID 20 (C): CB 35.490 35.490 24.631 10.859 RESID 20 (C): H 7.400 7.400 8.378 -0.978 N HA C CA CB H RESID 3 (V): 3.439 -0.060 ----- ----- 0.298 0.426 RESID 4 (E): 1.337 0.121 ----- ----- -0.433 -0.022 RESID 5 (Q): -7.155 -0.119 ----- -0.416 0.750 0.350 RESID 6 (C): ----- ----- ----- ----- 12.356 ----- RESID 7 (C): -1.134 0.474 ----- -5.143 11.833 -0.833 RESID 8 (T): ----- -0.251 ----- -0.692 -0.603 0.390 RESID 9 (S): ----- 0.030 ----- -0.791 -1.547 -0.469 RESID 10 (I): -3.770 0.246 ----- -0.965 0.930 -0.534 RESID 11 (C): ----- ----- ----- ----- ----- 1.141 RESID 12 (S): ----- -0.109 ----- -0.296 0.753 ----- RESID 13 (L): -2.812 -0.084 ----- 0.519 0.407 0.352 RESID 14 (Y): 0.255 -0.005 ----- -1.041 1.116 0.373 RESID 15 (Q): 1.125 -0.108 ----- -0.111 1.063 -0.363 RESID 16 (L): 0.145 -0.267 ----- 0.280 0.032 -0.182 RESID 17 (E): -4.840 0.110 ----- -1.003 0.093 -0.715 RESID 18 (N): -2.302 0.099 ----- -0.951 0.541 -0.963 RESID 19 (Y): 1.198 -0.267 ----- 2.106 0.716 0.770 RESID 20 (C): -4.362 0.678 ----- -5.822 10.859 -0.978 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 13 Average Difference: 1.452 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 17 Average Difference: -0.040 +/- 0.256 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: 2.178 ppm Count: 15 Average Difference: 0.897 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 4.825 ppm Count: 18 Average Difference: -2.187 +/- 4.425 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 17 Average Difference: 0.118 +/- 0.647 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.483 0.337 RESID 2 (I): CA 63.430 63.430 63.263 0.168 RESID 2 (I): CB 37.770 37.770 37.819 -0.049 RESID 2 (I): H 7.080 7.080 8.183 -1.103 RESID 3 (V): N 122.980 122.980 119.147 3.833 RESID 3 (V): HA 3.540 3.540 3.557 -0.017 RESID 3 (V): CB 31.420 31.420 31.233 0.188 RESID 3 (V): H 8.190 8.190 7.802 0.388 RESID 4 (E): N 121.710 121.710 120.296 1.414 RESID 4 (E): HA 4.040 4.040 3.880 0.160 RESID 4 (E): CB 29.000 29.000 29.321 -0.321 RESID 4 (E): H 8.350 8.350 7.809 0.541 RESID 5 (Q): N 110.870 110.870 118.064 -7.194 RESID 5 (Q): HA 3.990 3.990 4.109 -0.119 RESID 5 (Q): CA 58.340 58.340 58.728 -0.388 RESID 5 (Q): CB 29.460 29.460 28.680 0.780 RESID 5 (Q): H 8.260 8.260 7.876 0.384 RESID 6 (C): CB 39.400 39.400 27.043 12.357 RESID 7 (C): N 118.590 118.590 119.727 -1.137 RESID 7 (C): HA 4.840 4.840 4.366 0.474 RESID 7 (C): CA 56.970 56.970 62.041 -5.071 RESID 7 (C): CB 38.810 38.810 26.983 11.826 RESID 7 (C): H 8.160 8.160 8.958 -0.798 RESID 8 (T): HA 3.980 3.980 4.254 -0.274 RESID 8 (T): CA 64.480 64.480 64.920 -0.440 RESID 8 (T): CB 68.600 68.600 69.165 -0.565 RESID 8 (T): H 8.230 8.230 7.855 0.375 RESID 9 (S): HA 4.706 4.706 4.726 -0.020 RESID 9 (S): CA 56.480 56.480 56.749 -0.269 RESID 9 (S): CB 64.590 64.590 66.297 -1.707 RESID 9 (S): H 7.320 7.320 7.777 -0.457 RESID 10 (I): N 117.550 117.550 121.212 -3.662 RESID 10 (I): HA 4.250 4.250 4.008 0.242 RESID 10 (I): CA 60.180 60.180 61.216 -1.036 RESID 10 (I): CB 38.900 38.900 38.186 0.714 RESID 10 (I): H 7.810 7.810 8.269 -0.459 RESID 11 (C): H 9.920 9.920 8.782 1.138 RESID 12 (S): HA 4.560 4.560 4.719 -0.159 RESID 12 (S): CA 56.610 56.610 57.259 -0.649 RESID 12 (S): CB 65.750 65.750 65.397 0.353 RESID 13 (L): N 121.930 121.930 124.654 -2.724 RESID 13 (L): HA 3.790 3.790 3.872 -0.082 RESID 13 (L): CA 58.480 58.480 57.813 0.667 RESID 13 (L): CB 41.170 41.170 40.872 0.298 RESID 13 (L): H 8.650 8.650 8.320 0.330 RESID 14 (Y): N 115.930 115.930 115.939 -0.009 RESID 14 (Y): HA 4.250 4.250 4.267 -0.017 RESID 14 (Y): CA 60.040 60.040 61.074 -1.034 RESID 14 (Y): CB 37.730 37.730 36.577 1.153 RESID 14 (Y): H 7.600 7.600 7.163 0.437 RESID 15 (Q): N 118.260 118.260 117.000 1.260 RESID 15 (Q): HA 3.870 3.870 3.983 -0.113 RESID 15 (Q): CA 58.470 58.470 58.636 -0.166 RESID 15 (Q): CB 29.280 29.280 28.135 1.145 RESID 15 (Q): H 7.430 7.430 7.836 -0.406 RESID 16 (L): N 119.850 119.850 119.682 0.168 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.652 0.298 RESID 16 (L): CB 41.980 41.980 41.939 0.041 RESID 16 (L): H 7.870 7.870 8.063 -0.193 RESID 17 (E): N 116.160 116.160 120.974 -4.814 RESID 17 (E): HA 4.110 4.110 4.005 0.105 RESID 17 (E): CA 58.200 58.200 59.185 -0.985 RESID 17 (E): CB 29.310 29.310 29.230 0.080 RESID 17 (E): H 8.050 8.050 8.751 -0.701 RESID 18 (N): N 116.120 116.120 118.443 -2.323 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.715 -0.955 RESID 18 (N): CB 38.570 38.570 38.017 0.553 RESID 18 (N): H 7.250 7.250 8.213 -0.963 RESID 19 (Y): N 117.010 117.010 115.849 1.161 RESID 19 (Y): HA 4.330 4.330 4.592 -0.262 RESID 19 (Y): CA 59.060 59.060 56.983 2.077 RESID 19 (Y): CB 38.610 38.610 37.900 0.710 RESID 19 (Y): H 7.950 7.950 7.174 0.776 RESID 20 (C): N 116.970 116.970 121.511 -4.541 RESID 20 (C): HA 5.060 5.060 4.368 0.692 RESID 20 (C): CA 53.240 53.240 59.109 -5.869 RESID 20 (C): CB 35.490 35.490 24.579 10.911 RESID 20 (C): H 7.400 7.400 8.310 -0.910 N HA C CA CB H RESID 3 (V): 3.833 -0.017 ----- ----- 0.188 0.388 RESID 4 (E): 1.414 0.160 ----- ----- -0.321 0.541 RESID 5 (Q): -7.194 -0.119 ----- -0.388 0.780 0.384 RESID 6 (C): ----- ----- ----- ----- 12.357 ----- RESID 7 (C): -1.137 0.474 ----- -5.071 11.826 -0.798 RESID 8 (T): ----- -0.274 ----- -0.440 -0.565 0.375 RESID 9 (S): ----- -0.020 ----- -0.269 -1.707 -0.457 RESID 10 (I): -3.662 0.242 ----- -1.036 0.714 -0.459 RESID 11 (C): ----- ----- ----- ----- ----- 1.138 RESID 12 (S): ----- -0.159 ----- -0.649 0.353 ----- RESID 13 (L): -2.724 -0.082 ----- 0.667 0.298 0.330 RESID 14 (Y): -0.009 -0.017 ----- -1.034 1.153 0.437 RESID 15 (Q): 1.260 -0.113 ----- -0.166 1.145 -0.406 RESID 16 (L): 0.168 -0.268 ----- 0.298 0.041 -0.193 RESID 17 (E): -4.814 0.105 ----- -0.985 0.080 -0.701 RESID 18 (N): -2.323 0.099 ----- -0.955 0.553 -0.963 RESID 19 (Y): 1.161 -0.262 ----- 2.077 0.710 0.776 RESID 20 (C): -4.541 0.692 ----- -5.869 10.911 -0.910 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 13 Average Difference: 1.428 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 17 Average Difference: -0.046 +/- 0.269 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: 2.159 ppm Count: 15 Average Difference: 0.910 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 4.829 ppm Count: 18 Average Difference: -2.137 +/- 4.456 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 17 Average Difference: 0.095 +/- 0.684 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.506 0.314 RESID 2 (I): CA 63.430 63.430 63.109 0.321 RESID 2 (I): CB 37.770 37.770 37.857 -0.087 RESID 2 (I): H 7.080 7.080 8.191 -1.111 RESID 3 (V): N 122.980 122.980 118.728 4.252 RESID 3 (V): HA 3.540 3.540 3.600 -0.060 RESID 3 (V): CB 31.420 31.420 30.787 0.633 RESID 3 (V): H 8.190 8.190 7.861 0.329 RESID 4 (E): N 121.710 121.710 120.735 0.975 RESID 4 (E): HA 4.040 4.040 3.925 0.115 RESID 4 (E): CB 29.000 29.000 29.365 -0.365 RESID 4 (E): H 8.350 8.350 7.885 0.465 RESID 5 (Q): N 110.870 110.870 117.956 -7.086 RESID 5 (Q): HA 3.990 3.990 4.114 -0.124 RESID 5 (Q): CA 58.340 58.340 58.703 -0.363 RESID 5 (Q): CB 29.460 29.460 28.693 0.767 RESID 5 (Q): H 8.260 8.260 7.864 0.396 RESID 6 (C): CB 39.400 39.400 27.075 12.325 RESID 7 (C): N 118.590 118.590 120.152 -1.562 RESID 7 (C): HA 4.840 4.840 4.342 0.498 RESID 7 (C): CA 56.970 56.970 61.694 -4.724 RESID 7 (C): CB 38.810 38.810 27.078 11.732 RESID 7 (C): H 8.160 8.160 8.909 -0.749 RESID 8 (T): HA 3.980 3.980 4.125 -0.145 RESID 8 (T): CA 64.480 64.480 64.811 -0.331 RESID 8 (T): CB 68.600 68.600 69.229 -0.629 RESID 8 (T): H 8.230 8.230 7.953 0.277 RESID 9 (S): HA 4.706 4.706 4.680 0.026 RESID 9 (S): CA 56.480 56.480 56.889 -0.409 RESID 9 (S): CB 64.590 64.590 66.207 -1.617 RESID 9 (S): H 7.320 7.320 7.714 -0.394 RESID 10 (I): N 117.550 117.550 121.355 -3.805 RESID 10 (I): HA 4.250 4.250 4.023 0.227 RESID 10 (I): CA 60.180 60.180 61.172 -0.992 RESID 10 (I): CB 38.900 38.900 38.222 0.678 RESID 10 (I): H 7.810 7.810 8.291 -0.481 RESID 11 (C): H 9.920 9.920 8.747 1.173 RESID 12 (S): HA 4.560 4.560 4.709 -0.149 RESID 12 (S): CA 56.610 56.610 57.096 -0.486 RESID 12 (S): CB 65.750 65.750 65.055 0.695 RESID 13 (L): N 121.930 121.930 124.740 -2.810 RESID 13 (L): HA 3.790 3.790 3.885 -0.095 RESID 13 (L): CA 58.480 58.480 57.906 0.574 RESID 13 (L): CB 41.170 41.170 40.817 0.353 RESID 13 (L): H 8.650 8.650 8.281 0.369 RESID 14 (Y): N 115.930 115.930 115.838 0.092 RESID 14 (Y): HA 4.250 4.250 4.066 0.184 RESID 14 (Y): CA 60.040 60.040 61.306 -1.266 RESID 14 (Y): CB 37.730 37.730 36.608 1.122 RESID 14 (Y): H 7.600 7.600 7.175 0.425 RESID 15 (Q): N 118.260 118.260 117.018 1.242 RESID 15 (Q): HA 3.870 3.870 3.982 -0.113 RESID 15 (Q): CA 58.470 58.470 58.636 -0.166 RESID 15 (Q): CB 29.280 29.280 28.141 1.139 RESID 15 (Q): H 7.430 7.430 7.830 -0.400 RESID 16 (L): N 119.850 119.850 119.680 0.170 RESID 16 (L): HA 4.070 4.070 4.337 -0.267 RESID 16 (L): CA 57.950 57.950 57.665 0.285 RESID 16 (L): CB 41.980 41.980 41.939 0.041 RESID 16 (L): H 7.870 7.870 8.065 -0.195 RESID 17 (E): N 116.160 116.160 120.979 -4.819 RESID 17 (E): HA 4.110 4.110 4.003 0.107 RESID 17 (E): CA 58.200 58.200 59.191 -0.991 RESID 17 (E): CB 29.310 29.310 29.224 0.087 RESID 17 (E): H 8.050 8.050 8.753 -0.703 RESID 18 (N): N 116.120 116.120 118.435 -2.315 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.710 -0.950 RESID 18 (N): CB 38.570 38.570 38.016 0.554 RESID 18 (N): H 7.250 7.250 8.206 -0.956 RESID 19 (Y): N 117.010 117.010 115.854 1.156 RESID 19 (Y): HA 4.330 4.330 4.592 -0.262 RESID 19 (Y): CA 59.060 59.060 56.998 2.062 RESID 19 (Y): CB 38.610 38.610 37.900 0.710 RESID 19 (Y): H 7.950 7.950 7.179 0.771 RESID 20 (C): N 116.970 116.970 121.491 -4.521 RESID 20 (C): HA 5.060 5.060 4.369 0.691 RESID 20 (C): CA 53.240 53.240 59.095 -5.855 RESID 20 (C): CB 35.490 35.490 24.576 10.914 RESID 20 (C): H 7.400 7.400 8.307 -0.907 N HA C CA CB H RESID 3 (V): 4.252 -0.060 ----- ----- 0.633 0.329 RESID 4 (E): 0.975 0.115 ----- ----- -0.365 0.465 RESID 5 (Q): -7.086 -0.124 ----- -0.363 0.767 0.396 RESID 6 (C): ----- ----- ----- ----- 12.325 ----- RESID 7 (C): -1.562 0.498 ----- -4.724 11.732 -0.749 RESID 8 (T): ----- -0.145 ----- -0.331 -0.629 0.277 RESID 9 (S): ----- 0.026 ----- -0.409 -1.617 -0.394 RESID 10 (I): -3.805 0.227 ----- -0.992 0.678 -0.481 RESID 11 (C): ----- ----- ----- ----- ----- 1.173 RESID 12 (S): ----- -0.149 ----- -0.486 0.695 ----- RESID 13 (L): -2.810 -0.095 ----- 0.574 0.353 0.369 RESID 14 (Y): 0.092 0.184 ----- -1.266 1.122 0.425 RESID 15 (Q): 1.242 -0.113 ----- -0.166 1.139 -0.400 RESID 16 (L): 0.170 -0.267 ----- 0.285 0.041 -0.195 RESID 17 (E): -4.819 0.107 ----- -0.991 0.087 -0.703 RESID 18 (N): -2.315 0.098 ----- -0.950 0.554 -0.956 RESID 19 (Y): 1.156 -0.262 ----- 2.062 0.710 0.771 RESID 20 (C): -4.521 0.691 ----- -5.855 10.914 -0.907 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 13 Average Difference: 1.464 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 17 Average Difference: -0.061 +/- 0.263 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: 2.106 ppm Count: 15 Average Difference: 0.886 +/- 1.977 ppm DATA CS_STAT_INFO CB RMS: 4.815 ppm Count: 18 Average Difference: -2.170 +/- 4.423 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 17 Average Difference: 0.099 +/- 0.675 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.646 0.174 RESID 2 (I): CA 63.430 63.430 62.789 0.641 RESID 2 (I): CB 37.770 37.770 37.983 -0.213 RESID 2 (I): H 7.080 7.080 8.261 -1.181 RESID 3 (V): N 122.980 122.980 120.637 2.343 RESID 3 (V): HA 3.540 3.540 3.685 -0.145 RESID 3 (V): CB 31.420 31.420 31.053 0.367 RESID 3 (V): H 8.190 8.190 7.702 0.488 RESID 4 (E): N 121.710 121.710 119.935 1.775 RESID 4 (E): HA 4.040 4.040 3.922 0.118 RESID 4 (E): CB 29.000 29.000 29.386 -0.386 RESID 4 (E): H 8.350 8.350 8.378 -0.028 RESID 5 (Q): N 110.870 110.870 118.049 -7.179 RESID 5 (Q): HA 3.990 3.990 4.104 -0.114 RESID 5 (Q): CA 58.340 58.340 58.785 -0.445 RESID 5 (Q): CB 29.460 29.460 28.708 0.752 RESID 5 (Q): H 8.260 8.260 7.918 0.342 RESID 6 (C): CB 39.400 39.400 27.042 12.358 RESID 7 (C): N 118.590 118.590 119.746 -1.156 RESID 7 (C): HA 4.840 4.840 4.363 0.477 RESID 7 (C): CA 56.970 56.970 62.087 -5.117 RESID 7 (C): CB 38.810 38.810 26.979 11.831 RESID 7 (C): H 8.160 8.160 8.987 -0.827 RESID 8 (T): HA 3.980 3.980 4.223 -0.243 RESID 8 (T): CA 64.480 64.480 65.222 -0.741 RESID 8 (T): CB 68.600 68.600 69.217 -0.617 RESID 8 (T): H 8.230 8.230 7.853 0.377 RESID 9 (S): HA 4.706 4.706 4.681 0.025 RESID 9 (S): CA 56.480 56.480 57.339 -0.859 RESID 9 (S): CB 64.590 64.590 66.168 -1.578 RESID 9 (S): H 7.320 7.320 7.815 -0.495 RESID 10 (I): N 117.550 117.550 121.230 -3.680 RESID 10 (I): HA 4.250 4.250 4.008 0.242 RESID 10 (I): CA 60.180 60.180 61.187 -1.007 RESID 10 (I): CB 38.900 38.900 38.067 0.833 RESID 10 (I): H 7.810 7.810 8.338 -0.528 RESID 11 (C): H 9.920 9.920 8.799 1.121 RESID 12 (S): HA 4.560 4.560 4.726 -0.166 RESID 12 (S): CA 56.610 56.610 56.975 -0.365 RESID 12 (S): CB 65.750 65.750 65.623 0.127 RESID 13 (L): N 121.930 121.930 124.678 -2.748 RESID 13 (L): HA 3.790 3.790 3.857 -0.067 RESID 13 (L): CA 58.480 58.480 57.737 0.743 RESID 13 (L): CB 41.170 41.170 40.821 0.349 RESID 13 (L): H 8.650 8.650 8.413 0.237 RESID 14 (Y): N 115.930 115.930 115.619 0.311 RESID 14 (Y): HA 4.250 4.250 4.051 0.199 RESID 14 (Y): CA 60.040 60.040 61.373 -1.333 RESID 14 (Y): CB 37.730 37.730 36.664 1.066 RESID 14 (Y): H 7.600 7.600 7.207 0.393 RESID 15 (Q): N 118.260 118.260 117.083 1.177 RESID 15 (Q): HA 3.870 3.870 3.979 -0.109 RESID 15 (Q): CA 58.470 58.470 58.594 -0.124 RESID 15 (Q): CB 29.280 29.280 28.190 1.090 RESID 15 (Q): H 7.430 7.430 7.801 -0.371 RESID 16 (L): N 119.850 119.850 119.725 0.125 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.665 0.285 RESID 16 (L): CB 41.980 41.980 41.955 0.026 RESID 16 (L): H 7.870 7.870 8.056 -0.186 RESID 17 (E): N 116.160 116.160 120.969 -4.809 RESID 17 (E): HA 4.110 4.110 3.997 0.113 RESID 17 (E): CA 58.200 58.200 59.203 -1.003 RESID 17 (E): CB 29.310 29.310 29.217 0.093 RESID 17 (E): H 8.050 8.050 8.767 -0.717 RESID 18 (N): N 116.120 116.120 118.444 -2.324 RESID 18 (N): HA 4.410 4.410 4.314 0.096 RESID 18 (N): CA 54.760 54.760 55.707 -0.947 RESID 18 (N): CB 38.570 38.570 38.011 0.558 RESID 18 (N): H 7.250 7.250 8.200 -0.950 RESID 19 (Y): N 117.010 117.010 115.848 1.162 RESID 19 (Y): HA 4.330 4.330 4.590 -0.260 RESID 19 (Y): CA 59.060 59.060 57.007 2.053 RESID 19 (Y): CB 38.610 38.610 37.897 0.713 RESID 19 (Y): H 7.950 7.950 7.179 0.771 RESID 20 (C): N 116.970 116.970 121.481 -4.511 RESID 20 (C): HA 5.060 5.060 4.371 0.689 RESID 20 (C): CA 53.240 53.240 59.084 -5.844 RESID 20 (C): CB 35.490 35.490 24.583 10.907 RESID 20 (C): H 7.400 7.400 8.296 -0.896 N HA C CA CB H RESID 3 (V): 2.343 -0.145 ----- ----- 0.367 0.488 RESID 4 (E): 1.775 0.118 ----- ----- -0.386 -0.028 RESID 5 (Q): -7.179 -0.114 ----- -0.445 0.752 0.342 RESID 6 (C): ----- ----- ----- ----- 12.358 ----- RESID 7 (C): -1.156 0.477 ----- -5.117 11.831 -0.827 RESID 8 (T): ----- -0.243 ----- -0.741 -0.617 0.377 RESID 9 (S): ----- 0.025 ----- -0.859 -1.578 -0.495 RESID 10 (I): -3.680 0.242 ----- -1.007 0.833 -0.528 RESID 11 (C): ----- ----- ----- ----- ----- 1.121 RESID 12 (S): ----- -0.166 ----- -0.365 0.127 ----- RESID 13 (L): -2.748 -0.067 ----- 0.743 0.349 0.237 RESID 14 (Y): 0.311 0.199 ----- -1.333 1.066 0.393 RESID 15 (Q): 1.177 -0.109 ----- -0.124 1.090 -0.371 RESID 16 (L): 0.125 -0.268 ----- 0.285 0.026 -0.186 RESID 17 (E): -4.809 0.113 ----- -1.003 0.093 -0.717 RESID 18 (N): -2.324 0.096 ----- -0.947 0.558 -0.950 RESID 19 (Y): 1.162 -0.260 ----- 2.053 0.713 0.771 RESID 20 (C): -4.511 0.689 ----- -5.844 10.907 -0.896 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 13 Average Difference: 1.501 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: -0.045 +/- 0.263 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: 2.190 ppm Count: 15 Average Difference: 0.937 +/- 2.048 ppm DATA CS_STAT_INFO CB RMS: 4.827 ppm Count: 18 Average Difference: -2.126 +/- 4.459 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 17 Average Difference: 0.144 +/- 0.671 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.462 0.358 RESID 2 (I): CA 63.430 63.430 63.403 0.027 RESID 2 (I): CB 37.770 37.770 37.771 -0.001 RESID 2 (I): H 7.080 7.080 8.097 -1.017 RESID 3 (V): N 122.980 122.980 118.551 4.429 RESID 3 (V): HA 3.540 3.540 3.586 -0.046 RESID 3 (V): CB 31.420 31.420 30.786 0.634 RESID 3 (V): H 8.190 8.190 7.810 0.380 RESID 4 (E): N 121.710 121.710 120.832 0.878 RESID 4 (E): HA 4.040 4.040 3.911 0.129 RESID 4 (E): CB 29.000 29.000 29.324 -0.324 RESID 4 (E): H 8.350 8.350 7.877 0.473 RESID 5 (Q): N 110.870 110.870 118.067 -7.197 RESID 5 (Q): HA 3.990 3.990 4.104 -0.114 RESID 5 (Q): CA 58.340 58.340 58.714 -0.374 RESID 5 (Q): CB 29.460 29.460 28.656 0.804 RESID 5 (Q): H 8.260 8.260 7.911 0.349 RESID 6 (C): CB 39.400 39.400 27.061 12.339 RESID 7 (C): N 118.590 118.590 119.707 -1.117 RESID 7 (C): HA 4.840 4.840 4.369 0.471 RESID 7 (C): CA 56.970 56.970 62.132 -5.162 RESID 7 (C): CB 38.810 38.810 26.972 11.838 RESID 7 (C): H 8.160 8.160 8.999 -0.839 RESID 8 (T): HA 3.980 3.980 4.230 -0.250 RESID 8 (T): CA 64.480 64.480 65.285 -0.805 RESID 8 (T): CB 68.600 68.600 69.172 -0.572 RESID 8 (T): H 8.230 8.230 7.892 0.338 RESID 9 (S): HA 4.706 4.706 4.690 0.016 RESID 9 (S): CA 56.480 56.480 56.976 -0.496 RESID 9 (S): CB 64.590 64.590 66.441 -1.851 RESID 9 (S): H 7.320 7.320 7.742 -0.422 RESID 10 (I): N 117.550 117.550 121.265 -3.715 RESID 10 (I): HA 4.250 4.250 4.015 0.235 RESID 10 (I): CA 60.180 60.180 61.175 -0.995 RESID 10 (I): CB 38.900 38.900 38.187 0.713 RESID 10 (I): H 7.810 7.810 8.264 -0.454 RESID 11 (C): H 9.920 9.920 8.792 1.128 RESID 12 (S): HA 4.560 4.560 4.736 -0.176 RESID 12 (S): CA 56.610 56.610 57.212 -0.602 RESID 12 (S): CB 65.750 65.750 65.934 -0.184 RESID 13 (L): N 121.930 121.930 123.894 -1.964 RESID 13 (L): HA 3.790 3.790 3.835 -0.045 RESID 13 (L): CA 58.480 58.480 57.961 0.519 RESID 13 (L): CB 41.170 41.170 41.175 -0.005 RESID 13 (L): H 8.650 8.650 8.528 0.122 RESID 14 (Y): N 115.930 115.930 116.068 -0.138 RESID 14 (Y): HA 4.250 4.250 4.119 0.131 RESID 14 (Y): CA 60.040 60.040 61.297 -1.257 RESID 14 (Y): CB 37.730 37.730 36.543 1.187 RESID 14 (Y): H 7.600 7.600 6.966 0.634 RESID 15 (Q): N 118.260 118.260 116.989 1.271 RESID 15 (Q): HA 3.870 3.870 3.983 -0.113 RESID 15 (Q): CA 58.470 58.470 58.648 -0.177 RESID 15 (Q): CB 29.280 29.280 28.123 1.157 RESID 15 (Q): H 7.430 7.430 7.842 -0.412 RESID 16 (L): N 119.850 119.850 119.662 0.188 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.659 0.291 RESID 16 (L): CB 41.980 41.980 41.940 0.040 RESID 16 (L): H 7.870 7.870 8.061 -0.191 RESID 17 (E): N 116.160 116.160 120.999 -4.839 RESID 17 (E): HA 4.110 4.110 4.008 0.102 RESID 17 (E): CA 58.200 58.200 59.182 -0.982 RESID 17 (E): CB 29.310 29.310 29.230 0.080 RESID 17 (E): H 8.050 8.050 8.753 -0.703 RESID 18 (N): N 116.120 116.120 118.433 -2.313 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.708 -0.948 RESID 18 (N): CB 38.570 38.570 38.016 0.555 RESID 18 (N): H 7.250 7.250 8.225 -0.975 RESID 19 (Y): N 117.010 117.010 115.852 1.158 RESID 19 (Y): HA 4.330 4.330 4.593 -0.263 RESID 19 (Y): CA 59.060 59.060 56.981 2.079 RESID 19 (Y): CB 38.610 38.610 37.904 0.706 RESID 19 (Y): H 7.950 7.950 7.179 0.771 RESID 20 (C): N 116.970 116.970 121.245 -4.275 RESID 20 (C): HA 5.060 5.060 4.379 0.681 RESID 20 (C): CA 53.240 53.240 59.067 -5.827 RESID 20 (C): CB 35.490 35.490 24.612 10.878 RESID 20 (C): H 7.400 7.400 8.358 -0.958 N HA C CA CB H RESID 3 (V): 4.429 -0.046 ----- ----- 0.634 0.380 RESID 4 (E): 0.878 0.129 ----- ----- -0.324 0.473 RESID 5 (Q): -7.197 -0.114 ----- -0.374 0.804 0.349 RESID 6 (C): ----- ----- ----- ----- 12.339 ----- RESID 7 (C): -1.117 0.471 ----- -5.162 11.838 -0.839 RESID 8 (T): ----- -0.250 ----- -0.805 -0.572 0.338 RESID 9 (S): ----- 0.016 ----- -0.496 -1.851 -0.422 RESID 10 (I): -3.715 0.235 ----- -0.995 0.713 -0.454 RESID 11 (C): ----- ----- ----- ----- ----- 1.128 RESID 12 (S): ----- -0.176 ----- -0.602 -0.184 ----- RESID 13 (L): -1.964 -0.045 ----- 0.519 -0.005 0.122 RESID 14 (Y): -0.138 0.131 ----- -1.257 1.187 0.634 RESID 15 (Q): 1.271 -0.113 ----- -0.177 1.157 -0.412 RESID 16 (L): 0.188 -0.268 ----- 0.291 0.040 -0.191 RESID 17 (E): -4.839 0.102 ----- -0.982 0.080 -0.703 RESID 18 (N): -2.313 0.099 ----- -0.948 0.555 -0.975 RESID 19 (Y): 1.158 -0.263 ----- 2.079 0.706 0.771 RESID 20 (C): -4.275 0.681 ----- -5.827 10.878 -0.958 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 13 Average Difference: 1.356 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 17 Average Difference: -0.056 +/- 0.266 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: 2.178 ppm Count: 15 Average Difference: 0.981 +/- 2.013 ppm DATA CS_STAT_INFO CB RMS: 4.829 ppm Count: 18 Average Difference: -2.111 +/- 4.469 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 17 Average Difference: 0.104 +/- 0.680 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.616 0.204 RESID 2 (I): CA 63.430 63.430 62.732 0.698 RESID 2 (I): CB 37.770 37.770 37.545 0.224 RESID 2 (I): H 7.080 7.080 7.795 -0.715 RESID 3 (V): N 122.980 122.980 119.797 3.183 RESID 3 (V): HA 3.540 3.540 3.717 -0.177 RESID 3 (V): CB 31.420 31.420 30.742 0.678 RESID 3 (V): H 8.190 8.190 7.813 0.377 RESID 4 (E): N 121.710 121.710 120.619 1.091 RESID 4 (E): HA 4.040 4.040 3.967 0.073 RESID 4 (E): CB 29.000 29.000 29.499 -0.499 RESID 4 (E): H 8.350 8.350 8.461 -0.111 RESID 5 (Q): N 110.870 110.870 118.143 -7.273 RESID 5 (Q): HA 3.990 3.990 4.099 -0.109 RESID 5 (Q): CA 58.340 58.340 58.809 -0.469 RESID 5 (Q): CB 29.460 29.460 28.713 0.747 RESID 5 (Q): H 8.260 8.260 7.877 0.383 RESID 6 (C): CB 39.400 39.400 27.009 12.391 RESID 7 (C): N 118.590 118.590 119.730 -1.140 RESID 7 (C): HA 4.840 4.840 4.369 0.471 RESID 7 (C): CA 56.970 56.970 62.057 -5.087 RESID 7 (C): CB 38.810 38.810 26.999 11.811 RESID 7 (C): H 8.160 8.160 8.978 -0.818 RESID 8 (T): HA 3.980 3.980 4.210 -0.230 RESID 8 (T): CA 64.480 64.480 65.331 -0.851 RESID 8 (T): CB 68.600 68.600 69.192 -0.592 RESID 8 (T): H 8.230 8.230 8.002 0.228 RESID 9 (S): HA 4.706 4.706 4.691 0.015 RESID 9 (S): CA 56.480 56.480 56.965 -0.485 RESID 9 (S): CB 64.590 64.590 66.385 -1.795 RESID 9 (S): H 7.320 7.320 7.680 -0.360 RESID 10 (I): N 117.550 117.550 121.112 -3.562 RESID 10 (I): HA 4.250 4.250 4.037 0.213 RESID 10 (I): CA 60.180 60.180 61.263 -1.083 RESID 10 (I): CB 38.900 38.900 38.484 0.416 RESID 10 (I): H 7.810 7.810 8.252 -0.442 RESID 11 (C): H 9.920 9.920 8.716 1.204 RESID 12 (S): HA 4.560 4.560 4.744 -0.184 RESID 12 (S): CA 56.610 56.610 57.394 -0.784 RESID 12 (S): CB 65.750 65.750 65.941 -0.191 RESID 13 (L): N 121.930 121.930 125.224 -3.294 RESID 13 (L): HA 3.790 3.790 3.887 -0.097 RESID 13 (L): CA 58.480 58.480 57.751 0.729 RESID 13 (L): CB 41.170 41.170 40.533 0.637 RESID 13 (L): H 8.650 8.650 8.425 0.225 RESID 14 (Y): N 115.930 115.930 116.191 -0.261 RESID 14 (Y): HA 4.250 4.250 4.017 0.233 RESID 14 (Y): CA 60.040 60.040 61.675 -1.635 RESID 14 (Y): CB 37.730 37.730 36.719 1.010 RESID 14 (Y): H 7.600 7.600 7.145 0.455 RESID 15 (Q): N 118.260 118.260 116.973 1.287 RESID 15 (Q): HA 3.870 3.870 3.982 -0.112 RESID 15 (Q): CA 58.470 58.470 58.646 -0.176 RESID 15 (Q): CB 29.280 29.280 28.113 1.167 RESID 15 (Q): H 7.430 7.430 7.853 -0.423 RESID 16 (L): N 119.850 119.850 119.657 0.193 RESID 16 (L): HA 4.070 4.070 4.339 -0.269 RESID 16 (L): CA 57.950 57.950 57.655 0.295 RESID 16 (L): CB 41.980 41.980 41.931 0.049 RESID 16 (L): H 7.870 7.870 8.061 -0.191 RESID 17 (E): N 116.160 116.160 121.006 -4.846 RESID 17 (E): HA 4.110 4.110 4.008 0.102 RESID 17 (E): CA 58.200 58.200 59.186 -0.986 RESID 17 (E): CB 29.310 29.310 29.230 0.080 RESID 17 (E): H 8.050 8.050 8.752 -0.702 RESID 18 (N): N 116.120 116.120 118.435 -2.315 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.715 -0.955 RESID 18 (N): CB 38.570 38.570 38.029 0.541 RESID 18 (N): H 7.250 7.250 8.228 -0.978 RESID 19 (Y): N 117.010 117.010 115.117 1.893 RESID 19 (Y): HA 4.330 4.330 4.585 -0.255 RESID 19 (Y): CA 59.060 59.060 57.271 1.789 RESID 19 (Y): CB 38.610 38.610 37.501 1.109 RESID 19 (Y): H 7.950 7.950 7.199 0.751 RESID 20 (C): N 116.970 116.970 121.366 -4.396 RESID 20 (C): HA 5.060 5.060 4.381 0.679 RESID 20 (C): CA 53.240 53.240 59.006 -5.766 RESID 20 (C): CB 35.490 35.490 24.578 10.912 RESID 20 (C): H 7.400 7.400 8.346 -0.946 N HA C CA CB H RESID 3 (V): 3.183 -0.177 ----- ----- 0.678 0.377 RESID 4 (E): 1.091 0.073 ----- ----- -0.499 -0.111 RESID 5 (Q): -7.273 -0.109 ----- -0.469 0.747 0.383 RESID 6 (C): ----- ----- ----- ----- 12.391 ----- RESID 7 (C): -1.140 0.471 ----- -5.087 11.811 -0.818 RESID 8 (T): ----- -0.230 ----- -0.851 -0.592 0.228 RESID 9 (S): ----- 0.015 ----- -0.485 -1.795 -0.360 RESID 10 (I): -3.562 0.213 ----- -1.083 0.416 -0.442 RESID 11 (C): ----- ----- ----- ----- ----- 1.204 RESID 12 (S): ----- -0.184 ----- -0.784 -0.191 ----- RESID 13 (L): -3.294 -0.097 ----- 0.729 0.637 0.225 RESID 14 (Y): -0.261 0.233 ----- -1.635 1.010 0.455 RESID 15 (Q): 1.287 -0.112 ----- -0.176 1.167 -0.423 RESID 16 (L): 0.193 -0.269 ----- 0.295 0.049 -0.191 RESID 17 (E): -4.846 0.102 ----- -0.986 0.080 -0.702 RESID 18 (N): -2.315 0.098 ----- -0.955 0.541 -0.978 RESID 19 (Y): 1.893 -0.255 ----- 1.789 1.109 0.751 RESID 20 (C): -4.396 0.679 ----- -5.766 10.912 -0.946 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 13 Average Difference: 1.495 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: -0.039 +/- 0.264 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: 2.175 ppm Count: 15 Average Difference: 0.984 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 4.839 ppm Count: 18 Average Difference: -2.150 +/- 4.461 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 17 Average Difference: 0.121 +/- 0.634 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.454 0.366 RESID 2 (I): CA 63.430 63.430 63.430 0.000 RESID 2 (I): CB 37.770 37.770 37.775 -0.005 RESID 2 (I): H 7.080 7.080 8.113 -1.033 RESID 3 (V): N 122.980 122.980 118.515 4.465 RESID 3 (V): HA 3.540 3.540 3.587 -0.047 RESID 3 (V): CB 31.420 31.420 30.750 0.670 RESID 3 (V): H 8.190 8.190 7.828 0.362 RESID 4 (E): N 121.710 121.710 120.812 0.898 RESID 4 (E): HA 4.040 4.040 3.905 0.135 RESID 4 (E): CB 29.000 29.000 29.309 -0.309 RESID 4 (E): H 8.350 8.350 7.870 0.480 RESID 5 (Q): N 110.870 110.870 118.059 -7.189 RESID 5 (Q): HA 3.990 3.990 4.105 -0.115 RESID 5 (Q): CA 58.340 58.340 58.717 -0.377 RESID 5 (Q): CB 29.460 29.460 28.668 0.792 RESID 5 (Q): H 8.260 8.260 7.856 0.404 RESID 6 (C): CB 39.400 39.400 27.053 12.347 RESID 7 (C): N 118.590 118.590 120.157 -1.567 RESID 7 (C): HA 4.840 4.840 4.336 0.504 RESID 7 (C): CA 56.970 56.970 61.723 -4.753 RESID 7 (C): CB 38.810 38.810 27.073 11.737 RESID 7 (C): H 8.160 8.160 8.945 -0.785 RESID 8 (T): HA 3.980 3.980 4.128 -0.148 RESID 8 (T): CA 64.480 64.480 64.796 -0.316 RESID 8 (T): CB 68.600 68.600 69.245 -0.645 RESID 8 (T): H 8.230 8.230 7.877 0.353 RESID 9 (S): HA 4.706 4.706 4.685 0.021 RESID 9 (S): CA 56.480 56.480 57.097 -0.617 RESID 9 (S): CB 64.590 64.590 66.431 -1.842 RESID 9 (S): H 7.320 7.320 7.727 -0.407 RESID 10 (I): N 117.550 117.550 121.313 -3.763 RESID 10 (I): HA 4.250 4.250 4.019 0.231 RESID 10 (I): CA 60.180 60.180 61.177 -0.997 RESID 10 (I): CB 38.900 38.900 38.218 0.682 RESID 10 (I): H 7.810 7.810 8.267 -0.457 RESID 11 (C): H 9.920 9.920 8.797 1.123 RESID 12 (S): HA 4.560 4.560 4.736 -0.176 RESID 12 (S): CA 56.610 56.610 56.813 -0.203 RESID 12 (S): CB 65.750 65.750 65.729 0.021 RESID 13 (L): N 121.930 121.930 124.800 -2.870 RESID 13 (L): HA 3.790 3.790 3.856 -0.066 RESID 13 (L): CA 58.480 58.480 57.711 0.769 RESID 13 (L): CB 41.170 41.170 40.757 0.413 RESID 13 (L): H 8.650 8.650 8.457 0.193 RESID 14 (Y): N 115.930 115.930 115.589 0.341 RESID 14 (Y): HA 4.250 4.250 4.072 0.178 RESID 14 (Y): CA 60.040 60.040 61.266 -1.226 RESID 14 (Y): CB 37.730 37.730 36.644 1.086 RESID 14 (Y): H 7.600 7.600 7.234 0.366 RESID 15 (Q): N 118.260 118.260 117.139 1.121 RESID 15 (Q): HA 3.870 3.870 3.978 -0.108 RESID 15 (Q): CA 58.470 58.470 58.586 -0.116 RESID 15 (Q): CB 29.280 29.280 28.212 1.068 RESID 15 (Q): H 7.430 7.430 7.798 -0.368 RESID 16 (L): N 119.850 119.850 119.695 0.155 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.670 0.280 RESID 16 (L): CB 41.980 41.980 41.943 0.037 RESID 16 (L): H 7.870 7.870 8.057 -0.187 RESID 17 (E): N 116.160 116.160 121.006 -4.846 RESID 17 (E): HA 4.110 4.110 4.003 0.107 RESID 17 (E): CA 58.200 58.200 59.196 -0.996 RESID 17 (E): CB 29.310 29.310 29.223 0.087 RESID 17 (E): H 8.050 8.050 8.767 -0.717 RESID 18 (N): N 116.120 116.120 118.429 -2.309 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.711 -0.951 RESID 18 (N): CB 38.570 38.570 38.028 0.542 RESID 18 (N): H 7.250 7.250 8.231 -0.981 RESID 19 (Y): N 117.010 117.010 115.816 1.194 RESID 19 (Y): HA 4.330 4.330 4.596 -0.266 RESID 19 (Y): CA 59.060 59.060 56.955 2.105 RESID 19 (Y): CB 38.610 38.610 37.886 0.724 RESID 19 (Y): H 7.950 7.950 7.084 0.866 RESID 20 (C): N 116.970 116.970 121.538 -4.568 RESID 20 (C): HA 5.060 5.060 4.385 0.675 RESID 20 (C): CA 53.240 53.240 59.022 -5.782 RESID 20 (C): CB 35.490 35.490 24.593 10.896 RESID 20 (C): H 7.400 7.400 8.352 -0.952 N HA C CA CB H RESID 3 (V): 4.465 -0.047 ----- ----- 0.670 0.362 RESID 4 (E): 0.898 0.135 ----- ----- -0.309 0.480 RESID 5 (Q): -7.189 -0.115 ----- -0.377 0.792 0.404 RESID 6 (C): ----- ----- ----- ----- 12.347 ----- RESID 7 (C): -1.567 0.504 ----- -4.753 11.737 -0.785 RESID 8 (T): ----- -0.148 ----- -0.316 -0.645 0.353 RESID 9 (S): ----- 0.021 ----- -0.617 -1.842 -0.407 RESID 10 (I): -3.763 0.231 ----- -0.997 0.682 -0.457 RESID 11 (C): ----- ----- ----- ----- ----- 1.123 RESID 12 (S): ----- -0.176 ----- -0.203 0.021 ----- RESID 13 (L): -2.870 -0.066 ----- 0.769 0.413 0.193 RESID 14 (Y): 0.341 0.178 ----- -1.226 1.086 0.366 RESID 15 (Q): 1.121 -0.108 ----- -0.116 1.068 -0.368 RESID 16 (L): 0.155 -0.268 ----- 0.280 0.037 -0.187 RESID 17 (E): -4.846 0.107 ----- -0.996 0.087 -0.717 RESID 18 (N): -2.309 0.099 ----- -0.951 0.542 -0.981 RESID 19 (Y): 1.194 -0.266 ----- 2.105 0.724 0.866 RESID 20 (C): -4.568 0.675 ----- -5.782 10.896 -0.952 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 13 Average Difference: 1.457 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 17 Average Difference: -0.066 +/- 0.265 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: 2.101 ppm Count: 15 Average Difference: 0.879 +/- 1.975 ppm DATA CS_STAT_INFO CB RMS: 4.817 ppm Count: 18 Average Difference: -2.128 +/- 4.447 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 17 Average Difference: 0.102 +/- 0.674 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.596 0.224 RESID 2 (I): CA 63.430 63.430 62.921 0.509 RESID 2 (I): CB 37.770 37.770 37.470 0.300 RESID 2 (I): H 7.080 7.080 7.807 -0.727 RESID 3 (V): N 122.980 122.980 119.639 3.341 RESID 3 (V): HA 3.540 3.540 3.584 -0.044 RESID 3 (V): CB 31.420 31.420 31.182 0.238 RESID 3 (V): H 8.190 8.190 7.780 0.410 RESID 4 (E): N 121.710 121.710 120.024 1.686 RESID 4 (E): HA 4.040 4.040 3.887 0.153 RESID 4 (E): CB 29.000 29.000 29.382 -0.382 RESID 4 (E): H 8.350 8.350 8.067 0.283 RESID 5 (Q): N 110.870 110.870 117.997 -7.127 RESID 5 (Q): HA 3.990 3.990 4.110 -0.120 RESID 5 (Q): CA 58.340 58.340 58.735 -0.395 RESID 5 (Q): CB 29.460 29.460 28.697 0.763 RESID 5 (Q): H 8.260 8.260 7.901 0.359 RESID 6 (C): CB 39.400 39.400 27.047 12.353 RESID 7 (C): N 118.590 118.590 119.747 -1.157 RESID 7 (C): HA 4.840 4.840 4.369 0.471 RESID 7 (C): CA 56.970 56.970 62.004 -5.034 RESID 7 (C): CB 38.810 38.810 27.004 11.806 RESID 7 (C): H 8.160 8.160 8.956 -0.796 RESID 8 (T): HA 3.980 3.980 4.231 -0.251 RESID 8 (T): CA 64.480 64.480 65.011 -0.531 RESID 8 (T): CB 68.600 68.600 69.185 -0.585 RESID 8 (T): H 8.230 8.230 7.843 0.387 RESID 9 (S): HA 4.706 4.706 4.699 0.007 RESID 9 (S): CA 56.480 56.480 57.064 -0.584 RESID 9 (S): CB 64.590 64.590 66.642 -2.052 RESID 9 (S): H 7.320 7.320 7.710 -0.390 RESID 10 (I): N 117.550 117.550 121.272 -3.722 RESID 10 (I): HA 4.250 4.250 4.018 0.232 RESID 10 (I): CA 60.180 60.180 61.224 -1.044 RESID 10 (I): CB 38.900 38.900 38.278 0.622 RESID 10 (I): H 7.810 7.810 8.258 -0.448 RESID 11 (C): H 9.920 9.920 8.783 1.137 RESID 12 (S): HA 4.560 4.560 4.728 -0.168 RESID 12 (S): CA 56.610 56.610 56.991 -0.381 RESID 12 (S): CB 65.750 65.750 65.627 0.123 RESID 13 (L): N 121.930 121.930 124.667 -2.737 RESID 13 (L): HA 3.790 3.790 3.857 -0.067 RESID 13 (L): CA 58.480 58.480 57.745 0.735 RESID 13 (L): CB 41.170 41.170 40.823 0.347 RESID 13 (L): H 8.650 8.650 8.415 0.235 RESID 14 (Y): N 115.930 115.930 115.808 0.122 RESID 14 (Y): HA 4.250 4.250 4.261 -0.011 RESID 14 (Y): CA 60.040 60.040 61.101 -1.061 RESID 14 (Y): CB 37.730 37.730 36.607 1.123 RESID 14 (Y): H 7.600 7.600 7.218 0.382 RESID 15 (Q): N 118.260 118.260 117.066 1.194 RESID 15 (Q): HA 3.870 3.870 3.981 -0.111 RESID 15 (Q): CA 58.470 58.470 58.605 -0.135 RESID 15 (Q): CB 29.280 29.280 28.178 1.102 RESID 15 (Q): H 7.430 7.430 7.806 -0.376 RESID 16 (L): N 119.850 119.850 119.691 0.159 RESID 16 (L): HA 4.070 4.070 4.339 -0.269 RESID 16 (L): CA 57.950 57.950 57.654 0.296 RESID 16 (L): CB 41.980 41.980 41.947 0.033 RESID 16 (L): H 7.870 7.870 8.053 -0.183 RESID 17 (E): N 116.160 116.160 121.000 -4.840 RESID 17 (E): HA 4.110 4.110 4.002 0.108 RESID 17 (E): CA 58.200 58.200 59.197 -0.997 RESID 17 (E): CB 29.310 29.310 29.223 0.087 RESID 17 (E): H 8.050 8.050 8.765 -0.715 RESID 18 (N): N 116.120 116.120 118.429 -2.309 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.706 -0.946 RESID 18 (N): CB 38.570 38.570 38.017 0.553 RESID 18 (N): H 7.250 7.250 8.208 -0.958 RESID 19 (Y): N 117.010 117.010 115.818 1.192 RESID 19 (Y): HA 4.330 4.330 4.594 -0.264 RESID 19 (Y): CA 59.060 59.060 56.965 2.095 RESID 19 (Y): CB 38.610 38.610 37.893 0.717 RESID 19 (Y): H 7.950 7.950 7.175 0.775 RESID 20 (C): N 116.970 116.970 121.412 -4.442 RESID 20 (C): HA 5.060 5.060 4.385 0.675 RESID 20 (C): CA 53.240 53.240 59.038 -5.798 RESID 20 (C): CB 35.490 35.490 24.648 10.842 RESID 20 (C): H 7.400 7.400 8.365 -0.965 N HA C CA CB H RESID 3 (V): 3.341 -0.044 ----- ----- 0.238 0.410 RESID 4 (E): 1.686 0.153 ----- ----- -0.382 0.283 RESID 5 (Q): -7.127 -0.120 ----- -0.395 0.763 0.359 RESID 6 (C): ----- ----- ----- ----- 12.353 ----- RESID 7 (C): -1.157 0.471 ----- -5.034 11.806 -0.796 RESID 8 (T): ----- -0.251 ----- -0.531 -0.585 0.387 RESID 9 (S): ----- 0.007 ----- -0.584 -2.052 -0.390 RESID 10 (I): -3.722 0.232 ----- -1.044 0.622 -0.448 RESID 11 (C): ----- ----- ----- ----- ----- 1.137 RESID 12 (S): ----- -0.168 ----- -0.381 0.123 ----- RESID 13 (L): -2.737 -0.067 ----- 0.735 0.347 0.235 RESID 14 (Y): 0.122 -0.011 ----- -1.061 1.123 0.382 RESID 15 (Q): 1.194 -0.111 ----- -0.135 1.102 -0.376 RESID 16 (L): 0.159 -0.269 ----- 0.296 0.033 -0.183 RESID 17 (E): -4.840 0.108 ----- -0.997 0.087 -0.715 RESID 18 (N): -2.309 0.099 ----- -0.946 0.553 -0.958 RESID 19 (Y): 1.192 -0.264 ----- 2.095 0.717 0.775 RESID 20 (C): -4.442 0.675 ----- -5.798 10.842 -0.965 DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 13 Average Difference: 1.434 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 17 Average Difference: -0.039 +/- 0.258 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: 2.149 ppm Count: 15 Average Difference: 0.885 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 4.823 ppm Count: 18 Average Difference: -2.111 +/- 4.463 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 17 Average Difference: 0.093 +/- 0.638 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.468 0.352 RESID 2 (I): CA 63.430 63.430 63.502 -0.072 RESID 2 (I): CB 37.770 37.770 37.778 -0.007 RESID 2 (I): H 7.080 7.080 8.158 -1.078 RESID 3 (V): N 122.980 122.980 119.118 3.862 RESID 3 (V): HA 3.540 3.540 3.558 -0.018 RESID 3 (V): CB 31.420 31.420 31.234 0.186 RESID 3 (V): H 8.190 8.190 7.757 0.433 RESID 4 (E): N 121.710 121.710 120.316 1.394 RESID 4 (E): HA 4.040 4.040 3.877 0.163 RESID 4 (E): CB 29.000 29.000 29.339 -0.339 RESID 4 (E): H 8.350 8.350 7.841 0.509 RESID 5 (Q): N 110.870 110.870 118.230 -7.360 RESID 5 (Q): HA 3.990 3.990 4.090 -0.100 RESID 5 (Q): CA 58.340 58.340 58.780 -0.440 RESID 5 (Q): CB 29.460 29.460 28.663 0.797 RESID 5 (Q): H 8.260 8.260 7.877 0.384 RESID 6 (C): CB 39.400 39.400 27.005 12.395 RESID 7 (C): N 118.590 118.590 119.521 -0.931 RESID 7 (C): HA 4.840 4.840 4.396 0.444 RESID 7 (C): CA 56.970 56.970 62.294 -5.324 RESID 7 (C): CB 38.810 38.810 26.777 12.033 RESID 7 (C): H 8.160 8.160 9.065 -0.905 RESID 8 (T): HA 3.980 3.980 4.228 -0.248 RESID 8 (T): CA 64.480 64.480 65.124 -0.644 RESID 8 (T): CB 68.600 68.600 69.174 -0.574 RESID 8 (T): H 8.230 8.230 7.908 0.322 RESID 9 (S): HA 4.706 4.706 4.671 0.035 RESID 9 (S): CA 56.480 56.480 56.949 -0.469 RESID 9 (S): CB 64.590 64.590 66.440 -1.850 RESID 9 (S): H 7.320 7.320 7.710 -0.390 RESID 10 (I): N 117.550 117.550 121.348 -3.798 RESID 10 (I): HA 4.250 4.250 4.024 0.226 RESID 10 (I): CA 60.180 60.180 61.136 -0.956 RESID 10 (I): CB 38.900 38.900 38.193 0.707 RESID 10 (I): H 7.810 7.810 8.283 -0.473 RESID 11 (C): H 9.920 9.920 8.793 1.127 RESID 12 (S): HA 4.560 4.560 4.751 -0.191 RESID 12 (S): CA 56.610 56.610 56.827 -0.217 RESID 12 (S): CB 65.750 65.750 65.760 -0.010 RESID 13 (L): N 121.930 121.930 123.882 -1.952 RESID 13 (L): HA 3.790 3.790 3.830 -0.040 RESID 13 (L): CA 58.480 58.480 57.911 0.569 RESID 13 (L): CB 41.170 41.170 41.214 -0.044 RESID 13 (L): H 8.650 8.650 8.492 0.158 RESID 14 (Y): N 115.930 115.930 115.970 -0.040 RESID 14 (Y): HA 4.250 4.250 4.121 0.129 RESID 14 (Y): CA 60.040 60.040 61.277 -1.237 RESID 14 (Y): CB 37.730 37.730 36.543 1.187 RESID 14 (Y): H 7.600 7.600 6.976 0.624 RESID 15 (Q): N 118.260 118.260 117.025 1.235 RESID 15 (Q): HA 3.870 3.870 3.982 -0.112 RESID 15 (Q): CA 58.470 58.470 58.621 -0.151 RESID 15 (Q): CB 29.280 29.280 28.150 1.130 RESID 15 (Q): H 7.430 7.430 7.819 -0.389 RESID 16 (L): N 119.850 119.850 119.688 0.162 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.666 0.284 RESID 16 (L): CB 41.980 41.980 41.937 0.043 RESID 16 (L): H 7.870 7.870 8.063 -0.193 RESID 17 (E): N 116.160 116.160 120.986 -4.826 RESID 17 (E): HA 4.110 4.110 4.007 0.103 RESID 17 (E): CA 58.200 58.200 59.186 -0.986 RESID 17 (E): CB 29.310 29.310 29.229 0.081 RESID 17 (E): H 8.050 8.050 8.754 -0.704 RESID 18 (N): N 116.120 116.120 118.440 -2.320 RESID 18 (N): HA 4.410 4.410 4.313 0.097 RESID 18 (N): CA 54.760 54.760 55.708 -0.948 RESID 18 (N): CB 38.570 38.570 38.013 0.557 RESID 18 (N): H 7.250 7.250 8.215 -0.965 RESID 19 (Y): N 117.010 117.010 115.846 1.164 RESID 19 (Y): HA 4.330 4.330 4.590 -0.260 RESID 19 (Y): CA 59.060 59.060 56.994 2.066 RESID 19 (Y): CB 38.610 38.610 37.894 0.716 RESID 19 (Y): H 7.950 7.950 7.177 0.773 RESID 20 (C): N 116.970 116.970 121.406 -4.436 RESID 20 (C): HA 5.060 5.060 4.377 0.683 RESID 20 (C): CA 53.240 53.240 59.053 -5.813 RESID 20 (C): CB 35.490 35.490 24.588 10.902 RESID 20 (C): H 7.400 7.400 8.328 -0.928 N HA C CA CB H RESID 3 (V): 3.862 -0.018 ----- ----- 0.186 0.433 RESID 4 (E): 1.394 0.163 ----- ----- -0.339 0.509 RESID 5 (Q): -7.360 -0.100 ----- -0.440 0.797 0.384 RESID 6 (C): ----- ----- ----- ----- 12.395 ----- RESID 7 (C): -0.931 0.444 ----- -5.324 12.033 -0.905 RESID 8 (T): ----- -0.248 ----- -0.644 -0.574 0.322 RESID 9 (S): ----- 0.035 ----- -0.469 -1.850 -0.390 RESID 10 (I): -3.798 0.226 ----- -0.956 0.707 -0.473 RESID 11 (C): ----- ----- ----- ----- ----- 1.127 RESID 12 (S): ----- -0.191 ----- -0.217 -0.010 ----- RESID 13 (L): -1.952 -0.040 ----- 0.569 -0.044 0.158 RESID 14 (Y): -0.040 0.129 ----- -1.237 1.187 0.624 RESID 15 (Q): 1.235 -0.112 ----- -0.151 1.130 -0.389 RESID 16 (L): 0.162 -0.268 ----- 0.284 0.043 -0.193 RESID 17 (E): -4.826 0.103 ----- -0.986 0.081 -0.704 RESID 18 (N): -2.320 0.097 ----- -0.948 0.557 -0.965 RESID 19 (Y): 1.164 -0.260 ----- 2.066 0.716 0.773 RESID 20 (C): -4.436 0.683 ----- -5.813 10.902 -0.928 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 13 Average Difference: 1.373 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 17 Average Difference: -0.058 +/- 0.263 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: 2.191 ppm Count: 15 Average Difference: 0.956 +/- 2.041 ppm DATA CS_STAT_INFO CB RMS: 4.864 ppm Count: 18 Average Difference: -2.106 +/- 4.511 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 17 Average Difference: 0.100 +/- 0.691 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.518 0.302 RESID 2 (I): CA 63.430 63.430 63.093 0.337 RESID 2 (I): CB 37.770 37.770 37.843 -0.073 RESID 2 (I): H 7.080 7.080 8.145 -1.065 RESID 3 (V): N 122.980 122.980 118.860 4.120 RESID 3 (V): HA 3.540 3.540 3.600 -0.060 RESID 3 (V): CB 31.420 31.420 30.787 0.633 RESID 3 (V): H 8.190 8.190 7.868 0.322 RESID 4 (E): N 121.710 121.710 120.694 1.016 RESID 4 (E): HA 4.040 4.040 3.927 0.113 RESID 4 (E): CB 29.000 29.000 29.379 -0.379 RESID 4 (E): H 8.350 8.350 7.950 0.400 RESID 5 (Q): N 110.870 110.870 118.037 -7.167 RESID 5 (Q): HA 3.990 3.990 4.110 -0.120 RESID 5 (Q): CA 58.340 58.340 58.739 -0.399 RESID 5 (Q): CB 29.460 29.460 28.696 0.764 RESID 5 (Q): H 8.260 8.260 7.862 0.398 RESID 6 (C): CB 39.400 39.400 27.080 12.320 RESID 7 (C): N 118.590 118.590 120.201 -1.611 RESID 7 (C): HA 4.840 4.840 4.402 0.438 RESID 7 (C): CA 56.970 56.970 61.572 -4.602 RESID 7 (C): CB 38.810 38.810 27.159 11.651 RESID 7 (C): H 8.160 8.160 8.772 -0.612 RESID 8 (T): HA 3.980 3.980 4.175 -0.195 RESID 8 (T): CA 64.480 64.480 64.624 -0.144 RESID 8 (T): CB 68.600 68.600 69.316 -0.716 RESID 8 (T): H 8.230 8.230 7.963 0.267 RESID 9 (S): HA 4.706 4.706 4.723 -0.017 RESID 9 (S): CA 56.480 56.480 56.823 -0.343 RESID 9 (S): CB 64.590 64.590 66.017 -1.427 RESID 9 (S): H 7.320 7.320 7.824 -0.504 RESID 10 (I): N 117.550 117.550 121.318 -3.768 RESID 10 (I): HA 4.250 4.250 4.038 0.212 RESID 10 (I): CA 60.180 60.180 61.119 -0.939 RESID 10 (I): CB 38.900 38.900 38.162 0.738 RESID 10 (I): H 7.810 7.810 8.313 -0.503 RESID 11 (C): H 9.920 9.920 8.820 1.100 RESID 12 (S): HA 4.560 4.560 4.704 -0.144 RESID 12 (S): CA 56.610 56.610 56.964 -0.354 RESID 12 (S): CB 65.750 65.750 65.107 0.643 RESID 13 (L): N 121.930 121.930 125.027 -3.097 RESID 13 (L): HA 3.790 3.790 3.901 -0.111 RESID 13 (L): CA 58.480 58.480 57.981 0.499 RESID 13 (L): CB 41.170 41.170 40.685 0.485 RESID 13 (L): H 8.650 8.650 8.290 0.360 RESID 14 (Y): N 115.930 115.930 116.139 -0.209 RESID 14 (Y): HA 4.250 4.250 4.017 0.233 RESID 14 (Y): CA 60.040 60.040 61.675 -1.635 RESID 14 (Y): CB 37.730 37.730 36.738 0.992 RESID 14 (Y): H 7.600 7.600 7.168 0.432 RESID 15 (Q): N 118.260 118.260 116.991 1.269 RESID 15 (Q): HA 3.870 3.870 3.982 -0.112 RESID 15 (Q): CA 58.470 58.470 58.635 -0.165 RESID 15 (Q): CB 29.280 29.280 28.131 1.149 RESID 15 (Q): H 7.430 7.430 7.837 -0.407 RESID 16 (L): N 119.850 119.850 119.698 0.152 RESID 16 (L): HA 4.070 4.070 4.336 -0.266 RESID 16 (L): CA 57.950 57.950 57.664 0.286 RESID 16 (L): CB 41.980 41.980 41.938 0.042 RESID 16 (L): H 7.870 7.870 8.060 -0.190 RESID 17 (E): N 116.160 116.160 120.974 -4.814 RESID 17 (E): HA 4.110 4.110 4.002 0.108 RESID 17 (E): CA 58.200 58.200 59.193 -0.993 RESID 17 (E): CB 29.310 29.310 29.220 0.090 RESID 17 (E): H 8.050 8.050 8.757 -0.707 RESID 18 (N): N 116.120 116.120 118.426 -2.306 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.706 -0.946 RESID 18 (N): CB 38.570 38.570 38.020 0.550 RESID 18 (N): H 7.250 7.250 8.203 -0.953 RESID 19 (Y): N 117.010 117.010 114.905 2.105 RESID 19 (Y): HA 4.330 4.330 4.571 -0.241 RESID 19 (Y): CA 59.060 59.060 57.338 1.722 RESID 19 (Y): CB 38.610 38.610 37.390 1.220 RESID 19 (Y): H 7.950 7.950 7.215 0.735 RESID 20 (C): N 116.970 116.970 121.473 -4.503 RESID 20 (C): HA 5.060 5.060 4.374 0.686 RESID 20 (C): CA 53.240 53.240 59.028 -5.788 RESID 20 (C): CB 35.490 35.490 24.625 10.865 RESID 20 (C): H 7.400 7.400 8.309 -0.909 N HA C CA CB H RESID 3 (V): 4.120 -0.060 ----- ----- 0.633 0.322 RESID 4 (E): 1.016 0.113 ----- ----- -0.379 0.400 RESID 5 (Q): -7.167 -0.120 ----- -0.399 0.764 0.398 RESID 6 (C): ----- ----- ----- ----- 12.320 ----- RESID 7 (C): -1.611 0.438 ----- -4.602 11.651 -0.612 RESID 8 (T): ----- -0.195 ----- -0.144 -0.716 0.267 RESID 9 (S): ----- -0.017 ----- -0.343 -1.427 -0.504 RESID 10 (I): -3.768 0.212 ----- -0.939 0.738 -0.503 RESID 11 (C): ----- ----- ----- ----- ----- 1.100 RESID 12 (S): ----- -0.144 ----- -0.354 0.643 ----- RESID 13 (L): -3.097 -0.111 ----- 0.499 0.485 0.360 RESID 14 (Y): -0.209 0.233 ----- -1.635 0.992 0.432 RESID 15 (Q): 1.269 -0.112 ----- -0.165 1.149 -0.407 RESID 16 (L): 0.152 -0.266 ----- 0.286 0.042 -0.190 RESID 17 (E): -4.814 0.108 ----- -0.993 0.090 -0.707 RESID 18 (N): -2.306 0.098 ----- -0.946 0.550 -0.953 RESID 19 (Y): 2.105 -0.241 ----- 1.722 1.220 0.735 RESID 20 (C): -4.503 0.686 ----- -5.788 10.865 -0.909 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 13 Average Difference: 1.447 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 17 Average Difference: -0.054 +/- 0.258 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: 2.065 ppm Count: 15 Average Difference: 0.898 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 4.799 ppm Count: 18 Average Difference: -2.197 +/- 4.390 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 17 Average Difference: 0.108 +/- 0.653 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.489 0.331 RESID 2 (I): CA 63.430 63.430 63.092 0.339 RESID 2 (I): CB 37.770 37.770 37.811 -0.041 RESID 2 (I): H 7.080 7.080 8.191 -1.111 RESID 3 (V): N 122.980 122.980 118.728 4.252 RESID 3 (V): HA 3.540 3.540 3.654 -0.114 RESID 3 (V): CB 31.420 31.420 30.865 0.555 RESID 3 (V): H 8.190 8.190 7.785 0.405 RESID 4 (E): N 121.710 121.710 121.156 0.554 RESID 4 (E): HA 4.040 4.040 3.919 0.121 RESID 4 (E): CB 29.000 29.000 29.319 -0.319 RESID 4 (E): H 8.350 8.350 7.867 0.483 RESID 5 (Q): N 110.870 110.870 118.101 -7.231 RESID 5 (Q): HA 3.990 3.990 4.111 -0.121 RESID 5 (Q): CA 58.340 58.340 58.744 -0.404 RESID 5 (Q): CB 29.460 29.460 28.658 0.802 RESID 5 (Q): H 8.260 8.260 7.907 0.353 RESID 6 (C): CB 39.400 39.400 27.003 12.397 RESID 7 (C): N 118.590 118.590 119.760 -1.170 RESID 7 (C): HA 4.840 4.840 4.365 0.475 RESID 7 (C): CA 56.970 56.970 62.059 -5.089 RESID 7 (C): CB 38.810 38.810 26.997 11.813 RESID 7 (C): H 8.160 8.160 8.968 -0.808 RESID 8 (T): HA 3.980 3.980 4.188 -0.208 RESID 8 (T): CA 64.480 64.480 65.380 -0.900 RESID 8 (T): CB 68.600 68.600 69.207 -0.607 RESID 8 (T): H 8.230 8.230 7.982 0.248 RESID 9 (S): HA 4.706 4.706 4.679 0.027 RESID 9 (S): CA 56.480 56.480 57.123 -0.643 RESID 9 (S): CB 64.590 64.590 66.470 -1.880 RESID 9 (S): H 7.320 7.320 7.679 -0.359 RESID 10 (I): N 117.550 117.550 121.106 -3.556 RESID 10 (I): HA 4.250 4.250 4.042 0.208 RESID 10 (I): CA 60.180 60.180 61.241 -1.061 RESID 10 (I): CB 38.900 38.900 38.506 0.394 RESID 10 (I): H 7.810 7.810 8.247 -0.437 RESID 11 (C): H 9.920 9.920 8.687 1.233 RESID 12 (S): HA 4.560 4.560 4.725 -0.165 RESID 12 (S): CA 56.610 56.610 57.253 -0.643 RESID 12 (S): CB 65.750 65.750 65.424 0.326 RESID 13 (L): N 121.930 121.930 125.193 -3.263 RESID 13 (L): HA 3.790 3.790 3.905 -0.115 RESID 13 (L): CA 58.480 58.480 57.941 0.539 RESID 13 (L): CB 41.170 41.170 40.604 0.566 RESID 13 (L): H 8.650 8.650 8.324 0.326 RESID 14 (Y): N 115.930 115.930 115.793 0.137 RESID 14 (Y): HA 4.250 4.250 4.079 0.171 RESID 14 (Y): CA 60.040 60.040 61.241 -1.201 RESID 14 (Y): CB 37.730 37.730 36.603 1.127 RESID 14 (Y): H 7.600 7.600 7.183 0.417 RESID 15 (Q): N 118.260 118.260 117.038 1.222 RESID 15 (Q): HA 3.870 3.870 3.985 -0.115 RESID 15 (Q): CA 58.470 58.470 58.613 -0.143 RESID 15 (Q): CB 29.280 29.280 28.167 1.113 RESID 15 (Q): H 7.430 7.430 7.825 -0.395 RESID 16 (L): N 119.850 119.850 119.702 0.148 RESID 16 (L): HA 4.070 4.070 4.337 -0.267 RESID 16 (L): CA 57.950 57.950 57.668 0.282 RESID 16 (L): CB 41.980 41.980 41.942 0.038 RESID 16 (L): H 7.870 7.870 8.158 -0.288 RESID 17 (E): N 116.160 116.160 120.989 -4.829 RESID 17 (E): HA 4.110 4.110 4.001 0.109 RESID 17 (E): CA 58.200 58.200 59.201 -1.001 RESID 17 (E): CB 29.310 29.310 29.217 0.093 RESID 17 (E): H 8.050 8.050 8.757 -0.707 RESID 18 (N): N 116.120 116.120 118.424 -2.304 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.712 -0.952 RESID 18 (N): CB 38.570 38.570 38.018 0.552 RESID 18 (N): H 7.250 7.250 8.188 -0.938 RESID 19 (Y): N 117.010 117.010 115.873 1.137 RESID 19 (Y): HA 4.330 4.330 4.592 -0.262 RESID 19 (Y): CA 59.060 59.060 57.010 2.050 RESID 19 (Y): CB 38.610 38.610 37.904 0.706 RESID 19 (Y): H 7.950 7.950 7.185 0.765 RESID 20 (C): N 116.970 116.970 121.426 -4.456 RESID 20 (C): HA 5.060 5.060 4.368 0.692 RESID 20 (C): CA 53.240 53.240 59.096 -5.856 RESID 20 (C): CB 35.490 35.490 24.560 10.930 RESID 20 (C): H 7.400 7.400 8.308 -0.908 N HA C CA CB H RESID 3 (V): 4.252 -0.114 ----- ----- 0.555 0.405 RESID 4 (E): 0.554 0.121 ----- ----- -0.319 0.483 RESID 5 (Q): -7.231 -0.121 ----- -0.404 0.802 0.353 RESID 6 (C): ----- ----- ----- ----- 12.397 ----- RESID 7 (C): -1.170 0.475 ----- -5.089 11.813 -0.808 RESID 8 (T): ----- -0.208 ----- -0.900 -0.607 0.248 RESID 9 (S): ----- 0.027 ----- -0.643 -1.880 -0.359 RESID 10 (I): -3.556 0.208 ----- -1.061 0.394 -0.437 RESID 11 (C): ----- ----- ----- ----- ----- 1.233 RESID 12 (S): ----- -0.165 ----- -0.643 0.326 ----- RESID 13 (L): -3.263 -0.115 ----- 0.539 0.566 0.326 RESID 14 (Y): 0.137 0.171 ----- -1.201 1.127 0.417 RESID 15 (Q): 1.222 -0.115 ----- -0.143 1.113 -0.395 RESID 16 (L): 0.148 -0.267 ----- 0.282 0.038 -0.288 RESID 17 (E): -4.829 0.109 ----- -1.001 0.093 -0.707 RESID 18 (N): -2.304 0.099 ----- -0.952 0.552 -0.938 RESID 19 (Y): 1.137 -0.262 ----- 2.050 0.706 0.765 RESID 20 (C): -4.456 0.692 ----- -5.856 10.930 -0.908 DATA CS_STAT_INFO N RMS: 3.359 ppm Count: 13 Average Difference: 1.489 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 17 Average Difference: -0.051 +/- 0.267 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: 2.178 ppm Count: 15 Average Difference: 0.979 +/- 2.014 ppm DATA CS_STAT_INFO CB RMS: 4.839 ppm Count: 18 Average Difference: -2.143 +/- 4.465 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 17 Average Difference: 0.101 +/- 0.682 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.505 0.315 RESID 2 (I): CA 63.430 63.430 63.090 0.340 RESID 2 (I): CB 37.770 37.770 37.806 -0.036 RESID 2 (I): H 7.080 7.080 8.166 -1.086 RESID 3 (V): N 122.980 122.980 118.504 4.476 RESID 3 (V): HA 3.540 3.540 3.473 0.067 RESID 3 (V): CB 31.420 31.420 31.306 0.114 RESID 3 (V): H 8.190 8.190 7.840 0.350 RESID 4 (E): N 121.710 121.710 120.394 1.316 RESID 4 (E): HA 4.040 4.040 3.884 0.156 RESID 4 (E): CB 29.000 29.000 29.336 -0.336 RESID 4 (E): H 8.350 8.350 7.864 0.486 RESID 5 (Q): N 110.870 110.870 118.027 -7.157 RESID 5 (Q): HA 3.990 3.990 4.107 -0.117 RESID 5 (Q): CA 58.340 58.340 58.730 -0.390 RESID 5 (Q): CB 29.460 29.460 28.680 0.780 RESID 5 (Q): H 8.260 8.260 7.869 0.391 RESID 6 (C): CB 39.400 39.400 27.059 12.341 RESID 7 (C): N 118.590 118.590 119.733 -1.143 RESID 7 (C): HA 4.840 4.840 4.371 0.469 RESID 7 (C): CA 56.970 56.970 61.996 -5.026 RESID 7 (C): CB 38.810 38.810 27.008 11.802 RESID 7 (C): H 8.160 8.160 8.957 -0.797 RESID 8 (T): HA 3.980 3.980 4.243 -0.263 RESID 8 (T): CA 64.480 64.480 64.929 -0.449 RESID 8 (T): CB 68.600 68.600 69.170 -0.570 RESID 8 (T): H 8.230 8.230 7.821 0.409 RESID 9 (S): HA 4.706 4.706 4.726 -0.020 RESID 9 (S): CA 56.480 56.480 57.144 -0.664 RESID 9 (S): CB 64.590 64.590 66.326 -1.736 RESID 9 (S): H 7.320 7.320 7.808 -0.488 RESID 10 (I): N 117.550 117.550 121.222 -3.672 RESID 10 (I): HA 4.250 4.250 4.005 0.245 RESID 10 (I): CA 60.180 60.180 61.198 -1.018 RESID 10 (I): CB 38.900 38.900 38.094 0.805 RESID 10 (I): H 7.810 7.810 8.328 -0.518 RESID 11 (C): H 9.920 9.920 8.774 1.146 RESID 12 (S): HA 4.560 4.560 4.678 -0.118 RESID 12 (S): CA 56.610 56.610 57.024 -0.414 RESID 12 (S): CB 65.750 65.750 65.048 0.702 RESID 13 (L): N 121.930 121.930 123.924 -1.994 RESID 13 (L): HA 3.790 3.790 3.854 -0.064 RESID 13 (L): CA 58.480 58.480 57.986 0.493 RESID 13 (L): CB 41.170 41.170 41.276 -0.106 RESID 13 (L): H 8.650 8.650 8.416 0.234 RESID 14 (Y): N 115.930 115.930 115.939 -0.009 RESID 14 (Y): HA 4.250 4.250 4.073 0.177 RESID 14 (Y): CA 60.040 60.040 61.498 -1.458 RESID 14 (Y): CB 37.730 37.730 36.648 1.082 RESID 14 (Y): H 7.600 7.600 7.023 0.577 RESID 15 (Q): N 118.260 118.260 117.129 1.131 RESID 15 (Q): HA 3.870 3.870 3.981 -0.111 RESID 15 (Q): CA 58.470 58.470 58.591 -0.121 RESID 15 (Q): CB 29.280 29.280 28.212 1.068 RESID 15 (Q): H 7.430 7.430 7.796 -0.366 RESID 16 (L): N 119.850 119.850 119.681 0.169 RESID 16 (L): HA 4.070 4.070 4.339 -0.269 RESID 16 (L): CA 57.950 57.950 57.660 0.291 RESID 16 (L): CB 41.980 41.980 41.945 0.035 RESID 16 (L): H 7.870 7.870 8.058 -0.188 RESID 17 (E): N 116.160 116.160 120.999 -4.839 RESID 17 (E): HA 4.110 4.110 4.001 0.109 RESID 17 (E): CA 58.200 58.200 59.199 -0.999 RESID 17 (E): CB 29.310 29.310 29.220 0.090 RESID 17 (E): H 8.050 8.050 8.762 -0.712 RESID 18 (N): N 116.120 116.120 118.438 -2.318 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.706 -0.946 RESID 18 (N): CB 38.570 38.570 38.016 0.554 RESID 18 (N): H 7.250 7.250 8.208 -0.958 RESID 19 (Y): N 117.010 117.010 115.814 1.196 RESID 19 (Y): HA 4.330 4.330 4.594 -0.264 RESID 19 (Y): CA 59.060 59.060 56.977 2.083 RESID 19 (Y): CB 38.610 38.610 37.892 0.718 RESID 19 (Y): H 7.950 7.950 7.184 0.766 RESID 20 (C): N 116.970 116.970 121.418 -4.448 RESID 20 (C): HA 5.060 5.060 4.389 0.671 RESID 20 (C): CA 53.240 53.240 59.020 -5.780 RESID 20 (C): CB 35.490 35.490 24.659 10.831 RESID 20 (C): H 7.400 7.400 8.364 -0.964 N HA C CA CB H RESID 3 (V): 4.476 0.067 ----- ----- 0.114 0.350 RESID 4 (E): 1.316 0.156 ----- ----- -0.336 0.486 RESID 5 (Q): -7.157 -0.117 ----- -0.390 0.780 0.391 RESID 6 (C): ----- ----- ----- ----- 12.341 ----- RESID 7 (C): -1.143 0.469 ----- -5.026 11.802 -0.797 RESID 8 (T): ----- -0.263 ----- -0.449 -0.570 0.409 RESID 9 (S): ----- -0.020 ----- -0.664 -1.736 -0.488 RESID 10 (I): -3.672 0.245 ----- -1.018 0.805 -0.518 RESID 11 (C): ----- ----- ----- ----- ----- 1.146 RESID 12 (S): ----- -0.118 ----- -0.414 0.702 ----- RESID 13 (L): -1.994 -0.064 ----- 0.493 -0.106 0.234 RESID 14 (Y): -0.009 0.177 ----- -1.458 1.082 0.577 RESID 15 (Q): 1.131 -0.111 ----- -0.121 1.068 -0.366 RESID 16 (L): 0.169 -0.269 ----- 0.291 0.035 -0.188 RESID 17 (E): -4.839 0.109 ----- -0.999 0.090 -0.712 RESID 18 (N): -2.318 0.099 ----- -0.946 0.554 -0.958 RESID 19 (Y): 1.196 -0.264 ----- 2.083 0.718 0.766 RESID 20 (C): -4.448 0.671 ----- -5.780 10.831 -0.964 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 13 Average Difference: 1.330 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 17 Average Difference: -0.064 +/- 0.262 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: 2.152 ppm Count: 15 Average Difference: 0.937 +/- 2.006 ppm DATA CS_STAT_INFO CB RMS: 4.815 ppm Count: 18 Average Difference: -2.119 +/- 4.449 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 17 Average Difference: 0.101 +/- 0.691 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.661 0.159 RESID 2 (I): CA 63.430 63.430 62.660 0.770 RESID 2 (I): CB 37.770 37.770 37.589 0.181 RESID 2 (I): H 7.080 7.080 7.781 -0.701 RESID 3 (V): N 122.980 122.980 119.871 3.109 RESID 3 (V): HA 3.540 3.540 3.702 -0.162 RESID 3 (V): CB 31.420 31.420 30.735 0.685 RESID 3 (V): H 8.190 8.190 7.842 0.348 RESID 4 (E): N 121.710 121.710 120.500 1.210 RESID 4 (E): HA 4.040 4.040 3.967 0.073 RESID 4 (E): CB 29.000 29.000 29.483 -0.483 RESID 4 (E): H 8.350 8.350 8.459 -0.109 RESID 5 (Q): N 110.870 110.870 118.072 -7.202 RESID 5 (Q): HA 3.990 3.990 4.104 -0.114 RESID 5 (Q): CA 58.340 58.340 58.786 -0.446 RESID 5 (Q): CB 29.460 29.460 28.712 0.748 RESID 5 (Q): H 8.260 8.260 7.895 0.365 RESID 6 (C): CB 39.400 39.400 27.052 12.348 RESID 7 (C): N 118.590 118.590 120.159 -1.569 RESID 7 (C): HA 4.840 4.840 4.340 0.500 RESID 7 (C): CA 56.970 56.970 61.694 -4.724 RESID 7 (C): CB 38.810 38.810 27.080 11.730 RESID 7 (C): H 8.160 8.160 8.927 -0.767 RESID 8 (T): HA 3.980 3.980 4.124 -0.144 RESID 8 (T): CA 64.480 64.480 64.847 -0.367 RESID 8 (T): CB 68.600 68.600 69.237 -0.637 RESID 8 (T): H 8.230 8.230 7.863 0.367 RESID 9 (S): HA 4.706 4.706 4.691 0.015 RESID 9 (S): CA 56.480 56.480 56.997 -0.517 RESID 9 (S): CB 64.590 64.590 66.405 -1.815 RESID 9 (S): H 7.320 7.320 7.731 -0.411 RESID 10 (I): N 117.550 117.550 121.619 -4.069 RESID 10 (I): HA 4.250 4.250 4.044 0.206 RESID 10 (I): CA 60.180 60.180 61.076 -0.896 RESID 10 (I): CB 38.900 38.900 38.012 0.888 RESID 10 (I): H 7.810 7.810 8.279 -0.469 RESID 11 (C): H 9.920 9.920 8.833 1.087 RESID 12 (S): HA 4.560 4.560 4.670 -0.110 RESID 12 (S): CA 56.610 56.610 56.946 -0.336 RESID 12 (S): CB 65.750 65.750 65.216 0.534 RESID 13 (L): N 121.930 121.930 125.035 -3.105 RESID 13 (L): HA 3.790 3.790 3.889 -0.099 RESID 13 (L): CA 58.480 58.480 57.982 0.498 RESID 13 (L): CB 41.170 41.170 40.628 0.542 RESID 13 (L): H 8.650 8.650 8.318 0.332 RESID 14 (Y): N 115.930 115.930 115.676 0.254 RESID 14 (Y): HA 4.250 4.250 4.118 0.132 RESID 14 (Y): CA 60.040 60.040 61.021 -0.981 RESID 14 (Y): CB 37.730 37.730 36.589 1.141 RESID 14 (Y): H 7.600 7.600 7.212 0.388 RESID 15 (Q): N 118.260 118.260 117.116 1.144 RESID 15 (Q): HA 3.870 3.870 3.981 -0.111 RESID 15 (Q): CA 58.470 58.470 58.595 -0.125 RESID 15 (Q): CB 29.280 29.280 28.208 1.072 RESID 15 (Q): H 7.430 7.430 7.798 -0.368 RESID 16 (L): N 119.850 119.850 119.657 0.193 RESID 16 (L): HA 4.070 4.070 4.338 -0.268 RESID 16 (L): CA 57.950 57.950 57.649 0.301 RESID 16 (L): CB 41.980 41.980 41.949 0.031 RESID 16 (L): H 7.870 7.870 8.064 -0.194 RESID 17 (E): N 116.160 116.160 120.989 -4.829 RESID 17 (E): HA 4.110 4.110 4.000 0.110 RESID 17 (E): CA 58.200 58.200 59.197 -0.997 RESID 17 (E): CB 29.310 29.310 29.221 0.089 RESID 17 (E): H 8.050 8.050 8.751 -0.701 RESID 18 (N): N 116.120 116.120 118.438 -2.318 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.705 -0.945 RESID 18 (N): CB 38.570 38.570 38.009 0.561 RESID 18 (N): H 7.250 7.250 8.192 -0.942 RESID 19 (Y): N 117.010 117.010 114.897 2.113 RESID 19 (Y): HA 4.330 4.330 4.566 -0.236 RESID 19 (Y): CA 59.060 59.060 57.369 1.691 RESID 19 (Y): CB 38.610 38.610 37.383 1.227 RESID 19 (Y): H 7.950 7.950 7.214 0.736 RESID 20 (C): N 116.970 116.970 121.357 -4.387 RESID 20 (C): HA 5.060 5.060 4.383 0.677 RESID 20 (C): CA 53.240 53.240 58.971 -5.731 RESID 20 (C): CB 35.490 35.490 24.667 10.823 RESID 20 (C): H 7.400 7.400 8.332 -0.932 N HA C CA CB H RESID 3 (V): 3.109 -0.162 ----- ----- 0.685 0.348 RESID 4 (E): 1.210 0.073 ----- ----- -0.483 -0.109 RESID 5 (Q): -7.202 -0.114 ----- -0.446 0.748 0.365 RESID 6 (C): ----- ----- ----- ----- 12.348 ----- RESID 7 (C): -1.569 0.500 ----- -4.724 11.730 -0.767 RESID 8 (T): ----- -0.144 ----- -0.367 -0.637 0.367 RESID 9 (S): ----- 0.015 ----- -0.517 -1.815 -0.411 RESID 10 (I): -4.069 0.206 ----- -0.896 0.888 -0.469 RESID 11 (C): ----- ----- ----- ----- ----- 1.087 RESID 12 (S): ----- -0.110 ----- -0.336 0.534 ----- RESID 13 (L): -3.105 -0.099 ----- 0.498 0.542 0.332 RESID 14 (Y): 0.254 0.132 ----- -0.981 1.141 0.388 RESID 15 (Q): 1.144 -0.111 ----- -0.125 1.072 -0.368 RESID 16 (L): 0.193 -0.268 ----- 0.301 0.031 -0.194 RESID 17 (E): -4.829 0.110 ----- -0.997 0.089 -0.701 RESID 18 (N): -2.318 0.099 ----- -0.945 0.561 -0.942 RESID 19 (Y): 2.113 -0.236 ----- 1.691 1.227 0.736 RESID 20 (C): -4.387 0.677 ----- -5.731 10.823 -0.932 DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 13 Average Difference: 1.497 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 17 Average Difference: -0.043 +/- 0.251 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: 2.055 ppm Count: 15 Average Difference: 0.854 +/- 1.935 ppm DATA CS_STAT_INFO CB RMS: 4.818 ppm Count: 18 Average Difference: -2.204 +/- 4.409 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 17 Average Difference: 0.116 +/- 0.615 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.612 0.208 RESID 2 (I): CA 63.430 63.430 62.727 0.703 RESID 2 (I): CB 37.770 37.770 37.546 0.224 RESID 2 (I): H 7.080 7.080 7.792 -0.712 RESID 3 (V): N 122.980 122.980 119.232 3.748 RESID 3 (V): HA 3.540 3.540 3.619 -0.079 RESID 3 (V): CB 31.420 31.420 30.799 0.621 RESID 3 (V): H 8.190 8.190 7.862 0.328 RESID 4 (E): N 121.710 121.710 120.488 1.222 RESID 4 (E): HA 4.040 4.040 3.933 0.107 RESID 4 (E): CB 29.000 29.000 29.450 -0.450 RESID 4 (E): H 8.350 8.350 8.229 0.121 RESID 5 (Q): N 110.870 110.870 118.004 -7.134 RESID 5 (Q): HA 3.990 3.990 4.110 -0.120 RESID 5 (Q): CA 58.340 58.340 58.751 -0.410 RESID 5 (Q): CB 29.460 29.460 28.711 0.749 RESID 5 (Q): H 8.260 8.260 7.883 0.377 RESID 6 (C): CB 39.400 39.400 27.062 12.338 RESID 7 (C): N 118.590 118.590 119.749 -1.159 RESID 7 (C): HA 4.840 4.840 4.364 0.476 RESID 7 (C): CA 56.970 56.970 62.080 -5.110 RESID 7 (C): CB 38.810 38.810 26.987 11.823 RESID 7 (C): H 8.160 8.160 8.986 -0.826 RESID 8 (T): HA 3.980 3.980 4.219 -0.239 RESID 8 (T): CA 64.480 64.480 65.297 -0.817 RESID 8 (T): CB 68.600 68.600 69.197 -0.597 RESID 8 (T): H 8.230 8.230 7.998 0.232 RESID 9 (S): HA 4.706 4.706 4.701 0.005 RESID 9 (S): CA 56.480 56.480 56.812 -0.332 RESID 9 (S): CB 64.590 64.590 66.225 -1.635 RESID 9 (S): H 7.320 7.320 7.733 -0.413 RESID 10 (I): N 117.550 117.550 121.193 -3.643 RESID 10 (I): HA 4.250 4.250 4.017 0.233 RESID 10 (I): CA 60.180 60.180 61.229 -1.049 RESID 10 (I): CB 38.900 38.900 38.286 0.614 RESID 10 (I): H 7.810 7.810 8.269 -0.459 RESID 11 (C): H 9.920 9.920 8.777 1.143 RESID 12 (S): HA 4.560 4.560 4.739 -0.179 RESID 12 (S): CA 56.610 56.610 57.124 -0.514 RESID 12 (S): CB 65.750 65.750 65.571 0.179 RESID 13 (L): N 121.930 121.930 124.677 -2.747 RESID 13 (L): HA 3.790 3.790 3.872 -0.082 RESID 13 (L): CA 58.480 58.480 57.748 0.732 RESID 13 (L): CB 41.170 41.170 40.846 0.324 RESID 13 (L): H 8.650 8.650 8.359 0.291 RESID 14 (Y): N 115.930 115.930 116.285 -0.355 RESID 14 (Y): HA 4.250 4.250 4.018 0.232 RESID 14 (Y): CA 60.040 60.040 61.687 -1.647 RESID 14 (Y): CB 37.730 37.730 36.705 1.025 RESID 14 (Y): H 7.600 7.600 7.144 0.456 RESID 15 (Q): N 118.260 118.260 116.939 1.321 RESID 15 (Q): HA 3.870 3.870 3.984 -0.114 RESID 15 (Q): CA 58.470 58.470 58.659 -0.189 RESID 15 (Q): CB 29.280 29.280 28.093 1.187 RESID 15 (Q): H 7.430 7.430 7.860 -0.430 RESID 16 (L): N 119.850 119.850 119.698 0.152 RESID 16 (L): HA 4.070 4.070 4.337 -0.267 RESID 16 (L): CA 57.950 57.950 57.668 0.282 RESID 16 (L): CB 41.980 41.980 41.939 0.041 RESID 16 (L): H 7.870 7.870 8.063 -0.193 RESID 17 (E): N 116.160 116.160 120.980 -4.820 RESID 17 (E): HA 4.110 4.110 4.002 0.108 RESID 17 (E): CA 58.200 58.200 59.194 -0.994 RESID 17 (E): CB 29.310 29.310 29.219 0.091 RESID 17 (E): H 8.050 8.050 8.762 -0.712 RESID 18 (N): N 116.120 116.120 118.424 -2.304 RESID 18 (N): HA 4.410 4.410 4.311 0.099 RESID 18 (N): CA 54.760 54.760 55.709 -0.949 RESID 18 (N): CB 38.570 38.570 38.023 0.547 RESID 18 (N): H 7.250 7.250 8.205 -0.955 RESID 19 (Y): N 117.010 117.010 115.826 1.184 RESID 19 (Y): HA 4.330 4.330 4.596 -0.266 RESID 19 (Y): CA 59.060 59.060 56.968 2.092 RESID 19 (Y): CB 38.610 38.610 37.904 0.707 RESID 19 (Y): H 7.950 7.950 7.178 0.772 RESID 20 (C): N 116.970 116.970 121.503 -4.533 RESID 20 (C): HA 5.060 5.060 4.372 0.688 RESID 20 (C): CA 53.240 53.240 59.107 -5.867 RESID 20 (C): CB 35.490 35.490 24.639 10.851 RESID 20 (C): H 7.400 7.400 8.328 -0.928 N HA C CA CB H RESID 3 (V): 3.748 -0.079 ----- ----- 0.621 0.328 RESID 4 (E): 1.222 0.107 ----- ----- -0.450 0.121 RESID 5 (Q): -7.134 -0.120 ----- -0.410 0.749 0.377 RESID 6 (C): ----- ----- ----- ----- 12.338 ----- RESID 7 (C): -1.159 0.476 ----- -5.110 11.823 -0.826 RESID 8 (T): ----- -0.239 ----- -0.817 -0.597 0.232 RESID 9 (S): ----- 0.005 ----- -0.332 -1.635 -0.413 RESID 10 (I): -3.643 0.233 ----- -1.049 0.614 -0.459 RESID 11 (C): ----- ----- ----- ----- ----- 1.143 RESID 12 (S): ----- -0.179 ----- -0.514 0.179 ----- RESID 13 (L): -2.747 -0.082 ----- 0.732 0.324 0.291 RESID 14 (Y): -0.355 0.232 ----- -1.647 1.025 0.456 RESID 15 (Q): 1.321 -0.114 ----- -0.189 1.187 -0.430 RESID 16 (L): 0.152 -0.267 ----- 0.282 0.041 -0.193 RESID 17 (E): -4.820 0.108 ----- -0.994 0.091 -0.712 RESID 18 (N): -2.304 0.099 ----- -0.949 0.547 -0.955 RESID 19 (Y): 1.184 -0.266 ----- 2.092 0.707 0.772 RESID 20 (C): -4.533 0.688 ----- -5.867 10.851 -0.928 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 13 Average Difference: 1.467 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 17 Average Difference: -0.048 +/- 0.264 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: 2.205 ppm Count: 15 Average Difference: 0.938 +/- 2.066 ppm DATA CS_STAT_INFO CB RMS: 4.818 ppm Count: 18 Average Difference: -2.147 +/- 4.438 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 17 Average Difference: 0.112 +/- 0.631 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.820 3.820 3.600 0.220 RESID 2 (I): CA 63.430 63.430 62.808 0.622 RESID 2 (I): CB 37.770 37.770 37.528 0.242 RESID 2 (I): H 7.080 7.080 7.783 -0.703 RESID 3 (V): N 122.980 122.980 119.046 3.934 RESID 3 (V): HA 3.540 3.540 3.622 -0.082 RESID 3 (V): CB 31.420 31.420 30.822 0.598 RESID 3 (V): H 8.190 8.190 7.844 0.346 RESID 4 (E): N 121.710 121.710 120.698 1.012 RESID 4 (E): HA 4.040 4.040 3.936 0.104 RESID 4 (E): CB 29.000 29.000 29.426 -0.426 RESID 4 (E): H 8.350 8.350 8.109 0.241 RESID 5 (Q): N 110.870 110.870 117.909 -7.039 RESID 5 (Q): HA 3.990 3.990 4.119 -0.129 RESID 5 (Q): CA 58.340 58.340 58.702 -0.362 RESID 5 (Q): CB 29.460 29.460 28.702 0.758 RESID 5 (Q): H 8.260 8.260 7.897 0.363 RESID 6 (C): CB 39.400 39.400 27.077 12.323 RESID 7 (C): N 118.590 118.590 119.694 -1.104 RESID 7 (C): HA 4.840 4.840 4.374 0.466 RESID 7 (C): CA 56.970 56.970 62.107 -5.137 RESID 7 (C): CB 38.810 38.810 26.981 11.829 RESID 7 (C): H 8.160 8.160 8.969 -0.809 RESID 8 (T): HA 3.980 3.980 4.211 -0.231 RESID 8 (T): CA 64.480 64.480 65.335 -0.855 RESID 8 (T): CB 68.600 68.600 69.165 -0.565 RESID 8 (T): H 8.230 8.230 7.981 0.249 RESID 9 (S): HA 4.706 4.706 4.682 0.024 RESID 9 (S): CA 56.480 56.480 57.085 -0.605 RESID 9 (S): CB 64.590 64.590 66.522 -1.932 RESID 9 (S): H 7.320 7.320 7.684 -0.364 RESID 10 (I): N 117.550 117.550 121.156 -3.606 RESID 10 (I): HA 4.250 4.250 4.033 0.217 RESID 10 (I): CA 60.180 60.180 61.251 -1.071 RESID 10 (I): CB 38.900 38.900 38.441 0.459 RESID 10 (I): H 7.810 7.810 8.247 -0.437 RESID 11 (C): H 9.920 9.920 8.716 1.204 RESID 12 (S): HA 4.560 4.560 4.677 -0.117 RESID 12 (S): CA 56.610 56.610 56.957 -0.347 RESID 12 (S): CB 65.750 65.750 64.983 0.767 RESID 13 (L): N 121.930 121.930 124.593 -2.663 RESID 13 (L): HA 3.790 3.790 3.875 -0.085 RESID 13 (L): CA 58.480 58.480 57.937 0.543 RESID 13 (L): CB 41.170 41.170 40.782 0.388 RESID 13 (L): H 8.650 8.650 8.300 0.350 RESID 14 (Y): N 115.930 115.930 115.499 0.431 RESID 14 (Y): HA 4.250 4.250 4.031 0.219 RESID 14 (Y): CA 60.040 60.040 61.449 -1.409 RESID 14 (Y): CB 37.730 37.730 36.712 1.018 RESID 14 (Y): H 7.600 7.600 7.237 0.363 RESID 15 (Q): N 118.260 118.260 117.141 1.119 RESID 15 (Q): HA 3.870 3.870 3.979 -0.109 RESID 15 (Q): CA 58.470 58.470 58.589 -0.119 RESID 15 (Q): CB 29.280 29.280 28.218 1.062 RESID 15 (Q): H 7.430 7.430 7.799 -0.369 RESID 16 (L): N 119.850 119.850 119.708 0.142 RESID 16 (L): HA 4.070 4.070 4.336 -0.266 RESID 16 (L): CA 57.950 57.950 57.674 0.276 RESID 16 (L): CB 41.980 41.980 41.947 0.033 RESID 16 (L): H 7.870 7.870 8.049 -0.179 RESID 17 (E): N 116.160 116.160 120.986 -4.826 RESID 17 (E): HA 4.110 4.110 4.000 0.110 RESID 17 (E): CA 58.200 58.200 59.201 -1.001 RESID 17 (E): CB 29.310 29.310 29.218 0.092 RESID 17 (E): H 8.050 8.050 8.777 -0.727 RESID 18 (N): N 116.120 116.120 118.443 -2.323 RESID 18 (N): HA 4.410 4.410 4.312 0.098 RESID 18 (N): CA 54.760 54.760 55.706 -0.946 RESID 18 (N): CB 38.570 38.570 38.012 0.558 RESID 18 (N): H 7.250 7.250 8.217 -0.967 RESID 19 (Y): N 117.010 117.010 115.845 1.165 RESID 19 (Y): HA 4.330 4.330 4.593 -0.263 RESID 19 (Y): CA 59.060 59.060 57.013 2.047 RESID 19 (Y): CB 38.610 38.610 37.916 0.694 RESID 19 (Y): H 7.950 7.950 7.186 0.764 RESID 20 (C): N 116.970 116.970 121.453 -4.483 RESID 20 (C): HA 5.060 5.060 4.378 0.682 RESID 20 (C): CA 53.240 53.240 59.021 -5.781 RESID 20 (C): CB 35.490 35.490 24.637 10.852 RESID 20 (C): H 7.400 7.400 8.318 -0.918 N HA C CA CB H RESID 3 (V): 3.934 -0.082 ----- ----- 0.598 0.346 RESID 4 (E): 1.012 0.104 ----- ----- -0.426 0.241 RESID 5 (Q): -7.039 -0.129 ----- -0.362 0.758 0.363 RESID 6 (C): ----- ----- ----- ----- 12.323 ----- RESID 7 (C): -1.104 0.466 ----- -5.137 11.829 -0.809 RESID 8 (T): ----- -0.231 ----- -0.855 -0.565 0.249 RESID 9 (S): ----- 0.024 ----- -0.605 -1.932 -0.364 RESID 10 (I): -3.606 0.217 ----- -1.071 0.459 -0.437 RESID 11 (C): ----- ----- ----- ----- ----- 1.204 RESID 12 (S): ----- -0.117 ----- -0.347 0.767 ----- RESID 13 (L): -2.663 -0.085 ----- 0.543 0.388 0.350 RESID 14 (Y): 0.431 0.219 ----- -1.409 1.018 0.363 RESID 15 (Q): 1.119 -0.109 ----- -0.119 1.062 -0.369 RESID 16 (L): 0.142 -0.266 ----- 0.276 0.033 -0.179 RESID 17 (E): -4.826 0.110 ----- -1.001 0.092 -0.727 RESID 18 (N): -2.323 0.098 ----- -0.946 0.558 -0.967 RESID 19 (Y): 1.165 -0.263 ----- 2.047 0.694 0.764 RESID 20 (C): -4.483 0.682 ----- -5.781 10.852 -0.918 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 13 Average Difference: 1.403 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 17 Average Difference: -0.050 +/- 0.258 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: 2.178 ppm Count: 15 Average Difference: 0.943 +/- 2.032 ppm DATA CS_STAT_INFO CB RMS: 4.823 ppm Count: 18 Average Difference: -2.153 +/- 4.441 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 17 Average Difference: 0.094 +/- 0.635 ppm