For BMRB entry 17926: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 123.364 0.216 RESID 58 (D): HA 4.970 4.970 4.803 0.167 RESID 58 (D): CA 52.040 52.040 52.969 -0.929 RESID 58 (D): CB 41.840 41.840 41.543 0.297 RESID 58 (D): H 8.600 8.600 8.531 0.069 RESID 59 (P): HA 4.440 4.440 4.271 0.169 RESID 59 (P): C 178.090 178.090 177.834 0.256 RESID 59 (P): CA 64.130 64.130 64.795 -0.665 RESID 59 (P): CB 32.210 32.210 31.855 0.354 RESID 60 (L): N 120.900 120.900 118.905 1.995 RESID 60 (L): HA 4.340 4.340 3.921 0.419 RESID 60 (L): C 177.750 177.750 178.092 -0.342 RESID 60 (L): CA 56.150 56.150 57.849 -1.699 RESID 60 (L): CB 41.680 41.680 41.832 -0.152 RESID 60 (L): H 8.430 8.430 7.728 0.702 RESID 61 (E): N 120.390 120.390 119.574 0.816 RESID 61 (E): HA 3.910 3.910 3.912 -0.002 RESID 61 (E): C 178.630 178.630 178.863 -0.233 RESID 61 (E): CA 59.450 59.450 59.842 -0.392 RESID 61 (E): CB 29.660 29.660 29.658 0.002 RESID 61 (E): H 7.960 7.960 8.206 -0.246 RESID 62 (E): N 118.100 118.100 119.243 -1.143 RESID 62 (E): HA 4.120 4.120 4.040 0.080 RESID 62 (E): C 178.320 178.320 179.209 -0.889 RESID 62 (E): CA 56.650 56.650 59.096 -2.446 RESID 62 (E): CB 29.580 29.580 29.543 0.037 RESID 62 (E): H 8.150 8.150 8.085 0.065 RESID 63 (Y): N 120.940 120.940 120.798 0.142 RESID 63 (Y): HA 4.290 4.290 4.194 0.096 RESID 63 (Y): C 178.780 178.780 177.912 0.868 RESID 63 (Y): CA 61.510 61.510 61.508 0.002 RESID 63 (Y): CB 38.590 38.590 38.218 0.372 RESID 63 (Y): H 8.080 8.080 7.842 0.238 RESID 64 (C): N 116.400 116.400 116.324 0.076 RESID 64 (C): HA 4.540 4.540 4.369 0.171 RESID 64 (C): C 176.760 176.760 177.444 -0.684 RESID 64 (C): CA 55.230 55.230 62.026 -6.796 RESID 64 (C): CB 36.570 36.570 25.443 11.127 RESID 64 (C): H 8.810 8.810 8.064 0.746 RESID 65 (K): N 121.420 121.420 120.098 1.322 RESID 65 (K): HA 4.070 4.070 4.183 -0.113 RESID 65 (K): C 177.870 177.870 177.181 0.689 RESID 65 (K): CA 59.050 59.050 58.912 0.138 RESID 65 (K): CB 32.000 32.000 32.657 -0.657 RESID 65 (K): H 7.700 7.700 7.560 0.140 RESID 66 (D): N 116.020 116.020 117.841 -1.821 RESID 66 (D): HA 4.680 4.680 4.750 -0.070 RESID 66 (D): C 175.740 175.740 176.063 -0.323 RESID 66 (D): CA 54.990 54.990 54.116 0.874 RESID 66 (D): CB 41.970 41.970 41.600 0.370 RESID 66 (D): H 7.180 7.180 8.170 -0.990 RESID 67 (N): N 117.170 117.170 119.866 -2.696 RESID 67 (N): HA 5.120 5.120 5.014 0.106 RESID 67 (N): CA 51.600 51.600 51.384 0.216 RESID 67 (N): CB 39.850 39.850 38.940 0.910 RESID 67 (N): H 7.510 7.510 8.375 -0.865 RESID 68 (P): HA 4.400 4.400 4.328 0.072 RESID 68 (P): C 177.710 177.710 176.845 0.865 RESID 68 (P): CA 65.240 65.240 65.396 -0.156 RESID 68 (P): CB 32.230 32.230 31.565 0.665 RESID 69 (E): N 117.090 117.090 115.334 1.756 RESID 69 (E): HA 4.390 4.390 4.268 0.122 RESID 69 (E): C 177.110 177.110 176.286 0.824 RESID 69 (E): CA 56.130 56.130 57.446 -1.315 RESID 69 (E): CB 28.850 28.850 30.012 -1.162 RESID 69 (E): H 8.740 8.740 8.593 0.147 RESID 70 (T): N 111.550 111.550 112.052 -0.502 RESID 70 (T): HA 4.530 4.530 4.524 0.006 RESID 70 (T): C 176.260 176.260 175.176 1.084 RESID 70 (T): CA 61.400 61.400 63.187 -1.787 RESID 70 (T): CB 70.900 70.900 69.112 1.788 RESID 70 (T): H 7.350 7.350 7.741 -0.391 RESID 71 (N): N 122.700 122.700 120.742 1.958 RESID 71 (N): HA 4.380 4.380 4.852 -0.472 RESID 71 (N): C 177.720 177.720 176.752 0.968 RESID 71 (N): CA 56.760 56.760 54.567 2.193 RESID 71 (N): CB 38.330 38.330 39.128 -0.798 RESID 71 (N): H 9.140 9.140 8.980 0.160 RESID 72 (E): N 118.080 118.080 118.339 -0.259 RESID 72 (E): HA 4.230 4.230 4.564 -0.334 RESID 72 (E): C 176.810 176.810 176.977 -0.167 RESID 72 (E): CA 58.660 58.660 56.635 2.025 RESID 72 (E): CB 28.820 28.820 28.787 0.033 RESID 72 (E): H 9.800 9.800 7.886 1.914 RESID 73 (C): N 117.020 117.020 117.343 -0.323 RESID 73 (C): HA 4.840 4.840 4.407 0.433 RESID 73 (C): C 175.280 175.280 176.464 -1.184 RESID 73 (C): CA 55.370 55.370 60.120 -4.750 RESID 73 (C): CB 39.610 39.610 26.282 13.328 RESID 73 (C): H 7.690 7.690 8.369 -0.679 RESID 74 (R): N 121.930 121.930 120.235 1.695 RESID 74 (R): HA 4.400 4.400 4.176 0.224 RESID 74 (R): C 176.500 176.500 177.386 -0.886 RESID 74 (R): CA 57.120 57.120 58.406 -1.286 RESID 74 (R): CB 30.760 30.760 30.282 0.478 RESID 74 (R): H 7.790 7.790 8.366 -0.576 RESID 75 (T): N 113.200 113.200 113.062 0.138 RESID 75 (T): HA 4.340 4.340 4.279 0.061 RESID 75 (T): C 174.100 174.100 174.805 -0.705 RESID 75 (T): CA 61.720 61.720 63.827 -2.107 RESID 75 (T): CB 69.700 69.700 69.755 -0.055 RESID 75 (T): H 8.100 8.100 7.835 0.265 RESID 76 (Y): N 121.920 121.920 123.266 -1.346 RESID 76 (Y): HA 4.590 4.590 4.640 -0.050 RESID 76 (Y): C 175.280 175.280 173.971 1.309 RESID 76 (Y): CA 57.920 57.920 57.799 0.121 RESID 76 (Y): CB 39.080 39.080 40.646 -1.566 RESID 76 (Y): H 8.060 8.060 8.317 -0.257 RESID 77 (D): N 122.130 122.130 120.521 1.609 RESID 77 (D): HA 4.630 4.630 4.556 0.074 RESID 77 (D): C 174.820 174.820 174.623 0.197 RESID 77 (D): CA 54.300 54.300 53.559 0.741 RESID 77 (D): CB 41.200 41.200 42.347 -1.147 RESID 77 (D): H 8.310 8.310 7.167 1.143 N HA C CA CB H RESID 59 (P): ----- 0.169 0.256 -0.665 0.354 ----- RESID 60 (L): 1.995 0.419 -0.342 -1.699 -0.152 0.702 RESID 61 (E): 0.816 -0.002 -0.233 -0.392 0.002 -0.246 RESID 62 (E): -1.143 0.080 -0.889 -2.446 0.037 0.065 RESID 63 (Y): 0.142 0.096 0.868 0.002 0.372 0.238 RESID 64 (C): 0.076 0.171 -0.684 -6.796 11.127 0.746 RESID 65 (K): 1.322 -0.113 0.689 0.138 -0.657 0.140 RESID 66 (D): -1.821 -0.070 -0.323 0.874 0.370 -0.990 RESID 67 (N): -2.696 0.106 ----- 0.216 0.910 -0.865 RESID 68 (P): ----- 0.072 0.865 -0.156 0.665 ----- RESID 69 (E): 1.756 0.122 0.824 -1.315 -1.162 0.147 RESID 70 (T): -0.502 0.006 1.084 -1.787 1.788 -0.391 RESID 71 (N): 1.958 -0.472 0.968 2.193 -0.798 0.160 RESID 72 (E): -0.259 -0.334 -0.167 2.025 0.033 1.914 RESID 73 (C): -0.323 0.433 -1.184 -4.750 13.328 -0.679 RESID 74 (R): 1.695 0.224 -0.886 -1.286 0.478 -0.576 RESID 75 (T): 0.138 0.061 -0.705 -2.107 -0.055 0.265 RESID 76 (Y): -1.346 -0.050 1.309 0.121 -1.566 -0.257 RESID 77 (D): 1.609 0.074 0.197 0.741 -1.147 1.143 DATA CS_STAT_INFO N RMS: 1.354 ppm Count: 18 Average Difference: -0.202 +/- 1.377 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 20 Average Difference: -0.058 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 18 Average Difference: -0.092 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 2.241 ppm Count: 20 Average Difference: 0.901 +/- 2.105 ppm DATA CS_STAT_INFO CB RMS: 3.955 ppm Count: 20 Average Difference: -1.211 +/- 3.863 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 18 Average Difference: -0.088 +/- 0.723 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.439 1.141 RESID 58 (D): HA 4.970 4.970 4.765 0.205 RESID 58 (D): CA 52.040 52.040 53.456 -1.416 RESID 58 (D): CB 41.840 41.840 41.485 0.355 RESID 58 (D): H 8.600 8.600 8.268 0.332 RESID 59 (P): HA 4.440 4.440 4.440 -0.000 RESID 59 (P): C 178.090 178.090 178.366 -0.276 RESID 59 (P): CA 64.130 64.130 64.375 -0.245 RESID 59 (P): CB 32.210 32.210 31.935 0.275 RESID 60 (L): N 120.900 120.900 119.426 1.474 RESID 60 (L): HA 4.340 4.340 4.276 0.064 RESID 60 (L): C 177.750 177.750 178.122 -0.372 RESID 60 (L): CA 56.150 56.150 57.681 -1.531 RESID 60 (L): CB 41.680 41.680 41.615 0.065 RESID 60 (L): H 8.430 8.430 7.921 0.509 RESID 61 (E): N 120.390 120.390 119.531 0.859 RESID 61 (E): HA 3.910 3.910 3.853 0.057 RESID 61 (E): C 178.630 178.630 178.806 -0.176 RESID 61 (E): CA 59.450 59.450 60.217 -0.767 RESID 61 (E): CB 29.660 29.660 29.705 -0.045 RESID 61 (E): H 7.960 7.960 8.290 -0.330 RESID 62 (E): N 118.100 118.100 118.817 -0.717 RESID 62 (E): HA 4.120 4.120 4.051 0.069 RESID 62 (E): C 178.320 178.320 179.092 -0.772 RESID 62 (E): CA 56.650 56.650 59.301 -2.651 RESID 62 (E): CB 29.580 29.580 29.016 0.564 RESID 62 (E): H 8.150 8.150 8.495 -0.345 RESID 63 (Y): N 120.940 120.940 120.618 0.322 RESID 63 (Y): HA 4.290 4.290 4.181 0.109 RESID 63 (Y): C 178.780 178.780 178.013 0.767 RESID 63 (Y): CA 61.510 61.510 61.844 -0.334 RESID 63 (Y): CB 38.590 38.590 38.100 0.490 RESID 63 (Y): H 8.080 8.080 7.764 0.316 RESID 64 (C): N 116.400 116.400 117.026 -0.626 RESID 64 (C): HA 4.540 4.540 4.620 -0.080 RESID 64 (C): C 176.760 176.760 177.210 -0.450 RESID 64 (C): CA 55.230 55.230 61.778 -6.548 RESID 64 (C): CB 36.570 36.570 25.741 10.829 RESID 64 (C): H 8.810 8.810 8.086 0.724 RESID 65 (K): N 121.420 121.420 120.394 1.026 RESID 65 (K): HA 4.070 4.070 4.089 -0.019 RESID 65 (K): C 177.870 177.870 177.695 0.175 RESID 65 (K): CA 59.050 59.050 59.172 -0.122 RESID 65 (K): CB 32.000 32.000 32.222 -0.222 RESID 65 (K): H 7.700 7.700 7.550 0.150 RESID 66 (D): N 116.020 116.020 117.633 -1.613 RESID 66 (D): HA 4.680 4.680 4.622 0.058 RESID 66 (D): C 175.740 175.740 176.719 -0.979 RESID 66 (D): CA 54.990 54.990 55.528 -0.538 RESID 66 (D): CB 41.970 41.970 41.952 0.018 RESID 66 (D): H 7.180 7.180 7.996 -0.816 RESID 67 (N): N 117.170 117.170 118.189 -1.019 RESID 67 (N): HA 5.120 5.120 5.225 -0.105 RESID 67 (N): CA 51.600 51.600 51.424 0.176 RESID 67 (N): CB 39.850 39.850 39.498 0.352 RESID 67 (N): H 7.510 7.510 8.765 -1.255 RESID 68 (P): HA 4.400 4.400 4.649 -0.249 RESID 68 (P): C 177.710 177.710 176.544 1.166 RESID 68 (P): CA 65.240 65.240 64.209 1.031 RESID 68 (P): CB 32.230 32.230 31.888 0.342 RESID 69 (E): N 117.090 117.090 117.987 -0.897 RESID 69 (E): HA 4.390 4.390 4.319 0.071 RESID 69 (E): C 177.110 177.110 176.656 0.454 RESID 69 (E): CA 56.130 56.130 57.603 -1.473 RESID 69 (E): CB 28.850 28.850 30.337 -1.487 RESID 69 (E): H 8.740 8.740 8.260 0.480 RESID 70 (T): N 111.550 111.550 109.717 1.833 RESID 70 (T): HA 4.530 4.530 4.497 0.033 RESID 70 (T): C 176.260 176.260 174.456 1.804 RESID 70 (T): CA 61.400 61.400 63.196 -1.796 RESID 70 (T): CB 70.900 70.900 69.331 1.569 RESID 70 (T): H 7.350 7.350 7.929 -0.579 RESID 71 (N): N 122.700 122.700 120.003 2.697 RESID 71 (N): HA 4.380 4.380 4.462 -0.082 RESID 71 (N): C 177.720 177.720 176.637 1.083 RESID 71 (N): CA 56.760 56.760 55.978 0.782 RESID 71 (N): CB 38.330 38.330 38.166 0.164 RESID 71 (N): H 9.140 9.140 8.458 0.682 RESID 72 (E): N 118.080 118.080 117.331 0.749 RESID 72 (E): HA 4.230 4.230 4.433 -0.203 RESID 72 (E): C 176.810 176.810 176.392 0.418 RESID 72 (E): CA 58.660 58.660 56.498 2.162 RESID 72 (E): CB 28.820 28.820 30.637 -1.817 RESID 72 (E): H 9.800 9.800 7.974 1.826 RESID 73 (C): N 117.020 117.020 119.199 -2.179 RESID 73 (C): HA 4.840 4.840 4.963 -0.123 RESID 73 (C): C 175.280 175.280 176.198 -0.918 RESID 73 (C): CA 55.370 55.370 58.506 -3.136 RESID 73 (C): CB 39.610 39.610 25.841 13.769 RESID 73 (C): H 7.690 7.690 8.075 -0.385 RESID 74 (R): N 121.930 121.930 122.063 -0.133 RESID 74 (R): HA 4.400 4.400 4.217 0.183 RESID 74 (R): C 176.500 176.500 176.850 -0.350 RESID 74 (R): CA 57.120 57.120 58.578 -1.458 RESID 74 (R): CB 30.760 30.760 30.404 0.356 RESID 74 (R): H 7.790 7.790 8.001 -0.211 RESID 75 (T): N 113.200 113.200 112.761 0.439 RESID 75 (T): HA 4.340 4.340 4.434 -0.094 RESID 75 (T): C 174.100 174.100 174.956 -0.856 RESID 75 (T): CA 61.720 61.720 63.102 -1.382 RESID 75 (T): CB 69.700 69.700 70.447 -0.747 RESID 75 (T): H 8.100 8.100 8.084 0.016 RESID 76 (Y): N 121.920 121.920 121.732 0.188 RESID 76 (Y): HA 4.590 4.590 4.466 0.124 RESID 76 (Y): C 175.280 175.280 175.471 -0.191 RESID 76 (Y): CA 57.920 57.920 58.943 -1.022 RESID 76 (Y): CB 39.080 39.080 39.288 -0.208 RESID 76 (Y): H 8.060 8.060 8.107 -0.047 RESID 77 (D): N 122.130 122.130 118.676 3.454 RESID 77 (D): HA 4.630 4.630 4.264 0.366 RESID 77 (D): C 174.820 174.820 174.134 0.686 RESID 77 (D): CA 54.300 54.300 54.812 -0.512 RESID 77 (D): CB 41.200 41.200 41.334 -0.134 RESID 77 (D): H 8.310 8.310 8.187 0.123 N HA C CA CB H RESID 59 (P): ----- -0.000 -0.276 -0.245 0.275 ----- RESID 60 (L): 1.474 0.064 -0.372 -1.531 0.065 0.509 RESID 61 (E): 0.859 0.057 -0.176 -0.767 -0.045 -0.330 RESID 62 (E): -0.717 0.069 -0.772 -2.651 0.564 -0.345 RESID 63 (Y): 0.322 0.109 0.767 -0.334 0.490 0.316 RESID 64 (C): -0.626 -0.080 -0.450 -6.548 10.829 0.724 RESID 65 (K): 1.026 -0.019 0.175 -0.122 -0.222 0.150 RESID 66 (D): -1.613 0.058 -0.979 -0.538 0.018 -0.816 RESID 67 (N): -1.019 -0.105 ----- 0.176 0.352 -1.255 RESID 68 (P): ----- -0.249 1.166 1.031 0.342 ----- RESID 69 (E): -0.897 0.071 0.454 -1.473 -1.487 0.480 RESID 70 (T): 1.833 0.033 1.804 -1.796 1.569 -0.579 RESID 71 (N): 2.697 -0.082 1.083 0.782 0.164 0.682 RESID 72 (E): 0.749 -0.203 0.418 2.162 -1.817 1.826 RESID 73 (C): -2.179 -0.123 -0.918 -3.136 13.769 -0.385 RESID 74 (R): -0.133 0.183 -0.350 -1.458 0.356 -0.211 RESID 75 (T): 0.439 -0.094 -0.856 -1.382 -0.747 0.016 RESID 76 (Y): 0.188 0.124 -0.191 -1.022 -0.208 -0.047 RESID 77 (D): 3.454 0.366 0.686 -0.512 -0.134 0.123 DATA CS_STAT_INFO N RMS: 1.469 ppm Count: 18 Average Difference: -0.389 +/- 1.458 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 20 Average Difference: -0.019 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 18 Average Difference: -0.067 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 2.028 ppm Count: 20 Average Difference: 1.039 +/- 1.787 ppm DATA CS_STAT_INFO CB RMS: 3.979 ppm Count: 20 Average Difference: -1.224 +/- 3.884 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 18 Average Difference: -0.066 +/- 0.685 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.552 1.028 RESID 58 (D): HA 4.970 4.970 4.811 0.159 RESID 58 (D): CA 52.040 52.040 53.100 -1.060 RESID 58 (D): CB 41.840 41.840 41.338 0.502 RESID 58 (D): H 8.600 8.600 8.299 0.301 RESID 59 (P): HA 4.440 4.440 4.293 0.147 RESID 59 (P): C 178.090 178.090 177.928 0.162 RESID 59 (P): CA 64.130 64.130 64.755 -0.626 RESID 59 (P): CB 32.210 32.210 31.967 0.243 RESID 60 (L): N 120.900 120.900 118.566 2.334 RESID 60 (L): HA 4.340 4.340 3.956 0.384 RESID 60 (L): C 177.750 177.750 178.105 -0.355 RESID 60 (L): CA 56.150 56.150 58.054 -1.904 RESID 60 (L): CB 41.680 41.680 42.017 -0.337 RESID 60 (L): H 8.430 8.430 7.718 0.712 RESID 61 (E): N 120.390 120.390 118.623 1.767 RESID 61 (E): HA 3.910 3.910 3.977 -0.067 RESID 61 (E): C 178.630 178.630 179.109 -0.479 RESID 61 (E): CA 59.450 59.450 59.733 -0.283 RESID 61 (E): CB 29.660 29.660 29.439 0.221 RESID 61 (E): H 7.960 7.960 7.910 0.050 RESID 62 (E): N 118.100 118.100 118.574 -0.474 RESID 62 (E): HA 4.120 4.120 4.113 0.007 RESID 62 (E): C 178.320 178.320 179.164 -0.844 RESID 62 (E): CA 56.650 56.650 59.240 -2.590 RESID 62 (E): CB 29.580 29.580 29.232 0.348 RESID 62 (E): H 8.150 8.150 7.813 0.337 RESID 63 (Y): N 120.940 120.940 120.769 0.171 RESID 63 (Y): HA 4.290 4.290 4.194 0.096 RESID 63 (Y): C 178.780 178.780 177.836 0.944 RESID 63 (Y): CA 61.510 61.510 61.966 -0.456 RESID 63 (Y): CB 38.590 38.590 38.138 0.452 RESID 63 (Y): H 8.080 8.080 7.519 0.561 RESID 64 (C): N 116.400 116.400 115.275 1.125 RESID 64 (C): HA 4.540 4.540 4.249 0.291 RESID 64 (C): C 176.760 176.760 176.843 -0.083 RESID 64 (C): CA 55.230 55.230 61.591 -6.361 RESID 64 (C): CB 36.570 36.570 25.469 11.101 RESID 64 (C): H 8.810 8.810 7.898 0.912 RESID 65 (K): N 121.420 121.420 119.575 1.845 RESID 65 (K): HA 4.070 4.070 4.201 -0.131 RESID 65 (K): C 177.870 177.870 177.007 0.863 RESID 65 (K): CA 59.050 59.050 58.584 0.466 RESID 65 (K): CB 32.000 32.000 32.556 -0.556 RESID 65 (K): H 7.700 7.700 7.481 0.219 RESID 66 (D): N 116.020 116.020 117.977 -1.957 RESID 66 (D): HA 4.680 4.680 4.641 0.039 RESID 66 (D): C 175.740 175.740 176.503 -0.763 RESID 66 (D): CA 54.990 54.990 54.647 0.343 RESID 66 (D): CB 41.970 41.970 41.179 0.791 RESID 66 (D): H 7.180 7.180 8.034 -0.854 RESID 67 (N): N 117.170 117.170 118.804 -1.634 RESID 67 (N): HA 5.120 5.120 5.106 0.014 RESID 67 (N): CA 51.600 51.600 51.315 0.285 RESID 67 (N): CB 39.850 39.850 38.966 0.884 RESID 67 (N): H 7.510 7.510 8.208 -0.698 RESID 68 (P): HA 4.400 4.400 4.320 0.080 RESID 68 (P): C 177.710 177.710 178.018 -0.308 RESID 68 (P): CA 65.240 65.240 65.046 0.194 RESID 68 (P): CB 32.230 32.230 32.199 0.031 RESID 69 (E): N 117.090 117.090 117.411 -0.321 RESID 69 (E): HA 4.390 4.390 4.304 0.086 RESID 69 (E): C 177.110 177.110 175.931 1.179 RESID 69 (E): CA 56.130 56.130 58.405 -2.275 RESID 69 (E): CB 28.850 28.850 28.815 0.035 RESID 69 (E): H 8.740 8.740 8.914 -0.174 RESID 70 (T): N 111.550 111.550 109.115 2.435 RESID 70 (T): HA 4.530 4.530 4.528 0.002 RESID 70 (T): C 176.260 176.260 174.766 1.494 RESID 70 (T): CA 61.400 61.400 60.230 1.170 RESID 70 (T): CB 70.900 70.900 68.147 2.752 RESID 70 (T): H 7.350 7.350 7.587 -0.237 RESID 71 (N): N 122.700 122.700 120.135 2.565 RESID 71 (N): HA 4.380 4.380 4.443 -0.063 RESID 71 (N): C 177.720 177.720 175.806 1.914 RESID 71 (N): CA 56.760 56.760 54.701 2.059 RESID 71 (N): CB 38.330 38.330 38.338 -0.008 RESID 71 (N): H 9.140 9.140 7.850 1.290 RESID 72 (E): N 118.080 118.080 118.157 -0.077 RESID 72 (E): HA 4.230 4.230 4.416 -0.186 RESID 72 (E): C 176.810 176.810 177.249 -0.439 RESID 72 (E): CA 58.660 58.660 55.983 2.677 RESID 72 (E): CB 28.820 28.820 29.140 -0.320 RESID 72 (E): H 9.800 9.800 8.313 1.487 RESID 73 (C): N 117.020 117.020 118.877 -1.857 RESID 73 (C): HA 4.840 4.840 4.324 0.516 RESID 73 (C): C 175.280 175.280 175.291 -0.011 RESID 73 (C): CA 55.370 55.370 58.574 -3.204 RESID 73 (C): CB 39.610 39.610 24.783 14.827 RESID 73 (C): H 7.690 7.690 8.732 -1.042 RESID 74 (R): N 121.930 121.930 122.488 -0.558 RESID 74 (R): HA 4.400 4.400 4.295 0.105 RESID 74 (R): C 176.500 176.500 176.511 -0.011 RESID 74 (R): CA 57.120 57.120 56.361 0.759 RESID 74 (R): CB 30.760 30.760 30.188 0.572 RESID 74 (R): H 7.790 7.790 8.579 -0.789 RESID 75 (T): N 113.200 113.200 111.246 1.954 RESID 75 (T): HA 4.340 4.340 4.097 0.243 RESID 75 (T): C 174.100 174.100 174.080 0.020 RESID 75 (T): CA 61.720 61.720 63.272 -1.552 RESID 75 (T): CB 69.700 69.700 69.406 0.294 RESID 75 (T): H 8.100 8.100 7.484 0.616 RESID 76 (Y): N 121.920 121.920 121.831 0.089 RESID 76 (Y): HA 4.590 4.590 4.569 0.021 RESID 76 (Y): C 175.280 175.280 176.402 -1.122 RESID 76 (Y): CA 57.920 57.920 59.426 -1.506 RESID 76 (Y): CB 39.080 39.080 39.147 -0.067 RESID 76 (Y): H 8.060 8.060 8.451 -0.391 RESID 77 (D): N 122.130 122.130 119.561 2.569 RESID 77 (D): HA 4.630 4.630 4.793 -0.163 RESID 77 (D): C 174.820 174.820 175.870 -1.050 RESID 77 (D): CA 54.300 54.300 54.257 0.043 RESID 77 (D): CB 41.200 41.200 41.596 -0.396 RESID 77 (D): H 8.310 8.310 8.264 0.046 N HA C CA CB H RESID 59 (P): ----- 0.147 0.162 -0.626 0.243 ----- RESID 60 (L): 2.334 0.384 -0.355 -1.904 -0.337 0.712 RESID 61 (E): 1.767 -0.067 -0.479 -0.283 0.221 0.050 RESID 62 (E): -0.474 0.007 -0.844 -2.590 0.348 0.337 RESID 63 (Y): 0.171 0.096 0.944 -0.456 0.452 0.561 RESID 64 (C): 1.125 0.291 -0.083 -6.361 11.101 0.912 RESID 65 (K): 1.845 -0.131 0.863 0.466 -0.556 0.219 RESID 66 (D): -1.957 0.039 -0.763 0.343 0.791 -0.854 RESID 67 (N): -1.634 0.014 ----- 0.285 0.884 -0.698 RESID 68 (P): ----- 0.080 -0.308 0.194 0.031 ----- RESID 69 (E): -0.321 0.086 1.179 -2.275 0.035 -0.174 RESID 70 (T): 2.435 0.002 1.494 1.170 2.752 -0.237 RESID 71 (N): 2.565 -0.063 1.914 2.059 -0.008 1.290 RESID 72 (E): -0.077 -0.186 -0.439 2.677 -0.320 1.487 RESID 73 (C): -1.857 0.516 -0.011 -3.204 14.827 -1.042 RESID 74 (R): -0.558 0.105 -0.011 0.759 0.572 -0.789 RESID 75 (T): 1.954 0.243 0.020 -1.552 0.294 0.616 RESID 76 (Y): 0.089 0.021 -1.122 -1.506 -0.067 -0.391 RESID 77 (D): 2.569 -0.163 -1.050 0.043 -0.396 0.046 DATA CS_STAT_INFO N RMS: 1.630 ppm Count: 18 Average Difference: -0.611 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 20 Average Difference: -0.079 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 18 Average Difference: -0.062 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 2.080 ppm Count: 20 Average Difference: 0.691 +/- 2.013 ppm DATA CS_STAT_INFO CB RMS: 4.206 ppm Count: 20 Average Difference: -1.568 +/- 4.004 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 18 Average Difference: -0.130 +/- 0.728 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 123.146 0.434 RESID 58 (D): HA 4.970 4.970 4.790 0.180 RESID 58 (D): CA 52.040 52.040 53.222 -1.183 RESID 58 (D): CB 41.840 41.840 41.617 0.223 RESID 58 (D): H 8.600 8.600 8.551 0.049 RESID 59 (P): HA 4.440 4.440 4.249 0.191 RESID 59 (P): C 178.090 178.090 177.624 0.466 RESID 59 (P): CA 64.130 64.130 64.763 -0.633 RESID 59 (P): CB 32.210 32.210 31.755 0.455 RESID 60 (L): N 120.900 120.900 117.347 3.553 RESID 60 (L): HA 4.340 4.340 3.819 0.521 RESID 60 (L): C 177.750 177.750 179.130 -1.380 RESID 60 (L): CA 56.150 56.150 57.854 -1.704 RESID 60 (L): CB 41.680 41.680 41.277 0.403 RESID 60 (L): H 8.430 8.430 7.648 0.782 RESID 61 (E): N 120.390 120.390 118.760 1.630 RESID 61 (E): HA 3.910 3.910 3.945 -0.035 RESID 61 (E): C 178.630 178.630 179.091 -0.461 RESID 61 (E): CA 59.450 59.450 59.685 -0.235 RESID 61 (E): CB 29.660 29.660 29.297 0.363 RESID 61 (E): H 7.960 7.960 8.236 -0.276 RESID 62 (E): N 118.100 118.100 119.885 -1.785 RESID 62 (E): HA 4.120 4.120 4.077 0.043 RESID 62 (E): C 178.320 178.320 179.087 -0.767 RESID 62 (E): CA 56.650 56.650 59.004 -2.354 RESID 62 (E): CB 29.580 29.580 29.620 -0.040 RESID 62 (E): H 8.150 8.150 8.231 -0.081 RESID 63 (Y): N 120.940 120.940 120.754 0.186 RESID 63 (Y): HA 4.290 4.290 4.177 0.113 RESID 63 (Y): C 178.780 178.780 177.984 0.796 RESID 63 (Y): CA 61.510 61.510 61.444 0.066 RESID 63 (Y): CB 38.590 38.590 37.998 0.592 RESID 63 (Y): H 8.080 8.080 8.048 0.032 RESID 64 (C): N 116.400 116.400 117.891 -1.491 RESID 64 (C): HA 4.540 4.540 4.487 0.053 RESID 64 (C): C 176.760 176.760 177.105 -0.345 RESID 64 (C): CA 55.230 55.230 60.528 -5.298 RESID 64 (C): CB 36.570 36.570 25.580 10.990 RESID 64 (C): H 8.810 8.810 8.048 0.762 RESID 65 (K): N 121.420 121.420 120.371 1.049 RESID 65 (K): HA 4.070 4.070 4.047 0.023 RESID 65 (K): C 177.870 177.870 177.774 0.096 RESID 65 (K): CA 59.050 59.050 59.245 -0.195 RESID 65 (K): CB 32.000 32.000 32.162 -0.162 RESID 65 (K): H 7.700 7.700 7.468 0.232 RESID 66 (D): N 116.020 116.020 117.437 -1.417 RESID 66 (D): HA 4.680 4.680 4.597 0.083 RESID 66 (D): C 175.740 175.740 176.754 -1.014 RESID 66 (D): CA 54.990 54.990 55.667 -0.677 RESID 66 (D): CB 41.970 41.970 41.724 0.246 RESID 66 (D): H 7.180 7.180 7.948 -0.768 RESID 67 (N): N 117.170 117.170 118.464 -1.294 RESID 67 (N): HA 5.120 5.120 5.153 -0.033 RESID 67 (N): CA 51.600 51.600 51.261 0.339 RESID 67 (N): CB 39.850 39.850 39.267 0.583 RESID 67 (N): H 7.510 7.510 8.584 -1.074 RESID 68 (P): HA 4.400 4.400 4.617 -0.217 RESID 68 (P): C 177.710 177.710 176.935 0.775 RESID 68 (P): CA 65.240 65.240 64.786 0.454 RESID 68 (P): CB 32.230 32.230 31.913 0.317 RESID 69 (E): N 117.090 117.090 116.934 0.156 RESID 69 (E): HA 4.390 4.390 4.317 0.073 RESID 69 (E): C 177.110 177.110 176.467 0.643 RESID 69 (E): CA 56.130 56.130 57.761 -1.631 RESID 69 (E): CB 28.850 28.850 30.060 -1.210 RESID 69 (E): H 8.740 8.740 8.209 0.531 RESID 70 (T): N 111.550 111.550 109.597 1.953 RESID 70 (T): HA 4.530 4.530 4.449 0.081 RESID 70 (T): C 176.260 176.260 174.536 1.724 RESID 70 (T): CA 61.400 61.400 63.324 -1.924 RESID 70 (T): CB 70.900 70.900 69.615 1.285 RESID 70 (T): H 7.350 7.350 7.851 -0.501 RESID 71 (N): N 122.700 122.700 119.524 3.176 RESID 71 (N): HA 4.380 4.380 4.410 -0.030 RESID 71 (N): C 177.720 177.720 176.216 1.504 RESID 71 (N): CA 56.760 56.760 56.021 0.739 RESID 71 (N): CB 38.330 38.330 38.222 0.108 RESID 71 (N): H 9.140 9.140 8.417 0.723 RESID 72 (E): N 118.080 118.080 116.497 1.583 RESID 72 (E): HA 4.230 4.230 4.585 -0.355 RESID 72 (E): C 176.810 176.810 176.857 -0.047 RESID 72 (E): CA 58.660 58.660 56.308 2.352 RESID 72 (E): CB 28.820 28.820 30.454 -1.634 RESID 72 (E): H 9.800 9.800 8.303 1.497 RESID 73 (C): N 117.020 117.020 118.721 -1.701 RESID 73 (C): HA 4.840 4.840 4.678 0.162 RESID 73 (C): C 175.280 175.280 175.358 -0.078 RESID 73 (C): CA 55.370 55.370 58.595 -3.225 RESID 73 (C): CB 39.610 39.610 25.869 13.741 RESID 73 (C): H 7.690 7.690 8.185 -0.495 RESID 74 (R): N 121.930 121.930 120.370 1.560 RESID 74 (R): HA 4.400 4.400 4.296 0.104 RESID 74 (R): C 176.500 176.500 176.680 -0.180 RESID 74 (R): CA 57.120 57.120 57.873 -0.753 RESID 74 (R): CB 30.760 30.760 30.889 -0.129 RESID 74 (R): H 7.790 7.790 8.153 -0.363 RESID 75 (T): N 113.200 113.200 115.620 -2.420 RESID 75 (T): HA 4.340 4.340 4.183 0.157 RESID 75 (T): C 174.100 174.100 174.983 -0.883 RESID 75 (T): CA 61.720 61.720 63.168 -1.448 RESID 75 (T): CB 69.700 69.700 69.184 0.516 RESID 75 (T): H 8.100 8.100 7.798 0.302 RESID 76 (Y): N 121.920 121.920 120.152 1.768 RESID 76 (Y): HA 4.590 4.590 4.334 0.256 RESID 76 (Y): C 175.280 175.280 175.599 -0.319 RESID 76 (Y): CA 57.920 57.920 58.807 -0.887 RESID 76 (Y): CB 39.080 39.080 38.974 0.106 RESID 76 (Y): H 8.060 8.060 8.358 -0.298 RESID 77 (D): N 122.130 122.130 118.382 3.748 RESID 77 (D): HA 4.630 4.630 4.820 -0.190 RESID 77 (D): C 174.820 174.820 174.004 0.816 RESID 77 (D): CA 54.300 54.300 53.557 0.743 RESID 77 (D): CB 41.200 41.200 42.869 -1.669 RESID 77 (D): H 8.310 8.310 8.586 -0.276 N HA C CA CB H RESID 59 (P): ----- 0.191 0.466 -0.633 0.455 ----- RESID 60 (L): 3.553 0.521 -1.380 -1.704 0.403 0.782 RESID 61 (E): 1.630 -0.035 -0.461 -0.235 0.363 -0.276 RESID 62 (E): -1.785 0.043 -0.767 -2.354 -0.040 -0.081 RESID 63 (Y): 0.186 0.113 0.796 0.066 0.592 0.032 RESID 64 (C): -1.491 0.053 -0.345 -5.298 10.990 0.762 RESID 65 (K): 1.049 0.023 0.096 -0.195 -0.162 0.232 RESID 66 (D): -1.417 0.083 -1.014 -0.677 0.246 -0.768 RESID 67 (N): -1.294 -0.033 ----- 0.339 0.583 -1.074 RESID 68 (P): ----- -0.217 0.775 0.454 0.317 ----- RESID 69 (E): 0.156 0.073 0.643 -1.631 -1.210 0.531 RESID 70 (T): 1.953 0.081 1.724 -1.924 1.285 -0.501 RESID 71 (N): 3.176 -0.030 1.504 0.739 0.108 0.723 RESID 72 (E): 1.583 -0.355 -0.047 2.352 -1.634 1.497 RESID 73 (C): -1.701 0.162 -0.078 -3.225 13.741 -0.495 RESID 74 (R): 1.560 0.104 -0.180 -0.753 -0.129 -0.363 RESID 75 (T): -2.420 0.157 -0.883 -1.448 0.516 0.302 RESID 76 (Y): 1.768 0.256 -0.319 -0.887 0.106 -0.298 RESID 77 (D): 3.748 -0.190 0.816 0.743 -1.669 -0.276 DATA CS_STAT_INFO N RMS: 1.979 ppm Count: 18 Average Difference: -0.594 +/- 1.942 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 20 Average Difference: -0.059 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 18 Average Difference: -0.075 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 20 Average Difference: 0.873 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 3.999 ppm Count: 20 Average Difference: -1.254 +/- 3.896 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 18 Average Difference: -0.043 +/- 0.640 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.349 1.231 RESID 58 (D): HA 4.970 4.970 4.776 0.194 RESID 58 (D): CA 52.040 52.040 52.973 -0.933 RESID 58 (D): CB 41.840 41.840 41.251 0.589 RESID 58 (D): H 8.600 8.600 8.380 0.220 RESID 59 (P): HA 4.440 4.440 4.244 0.196 RESID 59 (P): C 178.090 178.090 177.494 0.596 RESID 59 (P): CA 64.130 64.130 64.925 -0.795 RESID 59 (P): CB 32.210 32.210 31.660 0.550 RESID 60 (L): N 120.900 120.900 115.824 5.076 RESID 60 (L): HA 4.340 4.340 3.967 0.373 RESID 60 (L): C 177.750 177.750 178.255 -0.505 RESID 60 (L): CA 56.150 56.150 57.413 -1.263 RESID 60 (L): CB 41.680 41.680 40.861 0.820 RESID 60 (L): H 8.430 8.430 7.567 0.863 RESID 61 (E): N 120.390 120.390 118.759 1.631 RESID 61 (E): HA 3.910 3.910 3.908 0.002 RESID 61 (E): C 178.630 178.630 178.819 -0.189 RESID 61 (E): CA 59.450 59.450 59.351 0.099 RESID 61 (E): CB 29.660 29.660 28.661 0.999 RESID 61 (E): H 7.960 7.960 8.461 -0.501 RESID 62 (E): N 118.100 118.100 119.401 -1.301 RESID 62 (E): HA 4.120 4.120 4.138 -0.018 RESID 62 (E): C 178.320 178.320 178.762 -0.442 RESID 62 (E): CA 56.650 56.650 58.695 -2.045 RESID 62 (E): CB 29.580 29.580 28.753 0.827 RESID 62 (E): H 8.150 8.150 7.995 0.155 RESID 63 (Y): N 120.940 120.940 121.387 -0.447 RESID 63 (Y): HA 4.290 4.290 4.206 0.084 RESID 63 (Y): C 178.780 178.780 177.951 0.829 RESID 63 (Y): CA 61.510 61.510 61.405 0.105 RESID 63 (Y): CB 38.590 38.590 37.916 0.674 RESID 63 (Y): H 8.080 8.080 7.732 0.348 RESID 64 (C): N 116.400 116.400 116.722 -0.322 RESID 64 (C): HA 4.540 4.540 4.611 -0.071 RESID 64 (C): C 176.760 176.760 177.177 -0.417 RESID 64 (C): CA 55.230 55.230 61.541 -6.311 RESID 64 (C): CB 36.570 36.570 25.666 10.903 RESID 64 (C): H 8.810 8.810 8.073 0.737 RESID 65 (K): N 121.420 121.420 120.592 0.828 RESID 65 (K): HA 4.070 4.070 4.090 -0.020 RESID 65 (K): C 177.870 177.870 177.619 0.251 RESID 65 (K): CA 59.050 59.050 59.019 0.031 RESID 65 (K): CB 32.000 32.000 32.044 -0.043 RESID 65 (K): H 7.700 7.700 7.519 0.181 RESID 66 (D): N 116.020 116.020 117.742 -1.722 RESID 66 (D): HA 4.680 4.680 4.602 0.078 RESID 66 (D): C 175.740 175.740 176.796 -1.056 RESID 66 (D): CA 54.990 54.990 55.721 -0.731 RESID 66 (D): CB 41.970 41.970 41.787 0.183 RESID 66 (D): H 7.180 7.180 7.985 -0.805 RESID 67 (N): N 117.170 117.170 118.079 -0.909 RESID 67 (N): HA 5.120 5.120 5.158 -0.038 RESID 67 (N): CA 51.600 51.600 51.281 0.319 RESID 67 (N): CB 39.850 39.850 39.339 0.511 RESID 67 (N): H 7.510 7.510 8.636 -1.126 RESID 68 (P): HA 4.400 4.400 4.610 -0.210 RESID 68 (P): C 177.710 177.710 176.529 1.181 RESID 68 (P): CA 65.240 65.240 64.305 0.935 RESID 68 (P): CB 32.230 32.230 31.849 0.381 RESID 69 (E): N 117.090 117.090 118.540 -1.450 RESID 69 (E): HA 4.390 4.390 4.319 0.071 RESID 69 (E): C 177.110 177.110 176.488 0.622 RESID 69 (E): CA 56.130 56.130 57.714 -1.584 RESID 69 (E): CB 28.850 28.850 30.005 -1.155 RESID 69 (E): H 8.740 8.740 8.148 0.592 RESID 70 (T): N 111.550 111.550 109.375 2.175 RESID 70 (T): HA 4.530 4.530 4.452 0.078 RESID 70 (T): C 176.260 176.260 174.793 1.467 RESID 70 (T): CA 61.400 61.400 62.492 -1.092 RESID 70 (T): CB 70.900 70.900 69.497 1.403 RESID 70 (T): H 7.350 7.350 7.818 -0.468 RESID 71 (N): N 122.700 122.700 119.997 2.703 RESID 71 (N): HA 4.380 4.380 4.466 -0.086 RESID 71 (N): C 177.720 177.720 176.634 1.086 RESID 71 (N): CA 56.760 56.760 55.937 0.823 RESID 71 (N): CB 38.330 38.330 38.100 0.230 RESID 71 (N): H 9.140 9.140 8.519 0.621 RESID 72 (E): N 118.080 118.080 117.645 0.435 RESID 72 (E): HA 4.230 4.230 4.630 -0.400 RESID 72 (E): C 176.810 176.810 176.642 0.168 RESID 72 (E): CA 58.660 58.660 56.554 2.106 RESID 72 (E): CB 28.820 28.820 30.587 -1.767 RESID 72 (E): H 9.800 9.800 8.318 1.482 RESID 73 (C): N 117.020 117.020 118.895 -1.875 RESID 73 (C): HA 4.840 4.840 4.862 -0.022 RESID 73 (C): C 175.280 175.280 175.450 -0.170 RESID 73 (C): CA 55.370 55.370 58.247 -2.877 RESID 73 (C): CB 39.610 39.610 25.982 13.629 RESID 73 (C): H 7.690 7.690 8.060 -0.370 RESID 74 (R): N 121.930 121.930 120.641 1.289 RESID 74 (R): HA 4.400 4.400 4.222 0.178 RESID 74 (R): C 176.500 176.500 177.051 -0.551 RESID 74 (R): CA 57.120 57.120 57.837 -0.716 RESID 74 (R): CB 30.760 30.760 30.807 -0.047 RESID 74 (R): H 7.790 7.790 8.132 -0.342 RESID 75 (T): N 113.200 113.200 111.433 1.767 RESID 75 (T): HA 4.340 4.340 4.115 0.225 RESID 75 (T): C 174.100 174.100 174.092 0.008 RESID 75 (T): CA 61.720 61.720 63.785 -2.064 RESID 75 (T): CB 69.700 69.700 68.723 0.977 RESID 75 (T): H 8.100 8.100 7.820 0.280 RESID 76 (Y): N 121.920 121.920 122.243 -0.323 RESID 76 (Y): HA 4.590 4.590 4.587 0.003 RESID 76 (Y): C 175.280 175.280 175.522 -0.242 RESID 76 (Y): CA 57.920 57.920 59.084 -1.163 RESID 76 (Y): CB 39.080 39.080 40.055 -0.975 RESID 76 (Y): H 8.060 8.060 8.404 -0.344 RESID 77 (D): N 122.130 122.130 118.374 3.756 RESID 77 (D): HA 4.630 4.630 4.859 -0.229 RESID 77 (D): C 174.820 174.820 174.730 0.090 RESID 77 (D): CA 54.300 54.300 53.654 0.646 RESID 77 (D): CB 41.200 41.200 44.412 -3.212 RESID 77 (D): H 8.310 8.310 8.293 0.017 N HA C CA CB H RESID 59 (P): ----- 0.196 0.596 -0.795 0.550 ----- RESID 60 (L): 5.076 0.373 -0.505 -1.263 0.820 0.863 RESID 61 (E): 1.631 0.002 -0.189 0.099 0.999 -0.501 RESID 62 (E): -1.301 -0.018 -0.442 -2.045 0.827 0.155 RESID 63 (Y): -0.447 0.084 0.829 0.105 0.674 0.348 RESID 64 (C): -0.322 -0.071 -0.417 -6.311 10.903 0.737 RESID 65 (K): 0.828 -0.020 0.251 0.031 -0.043 0.181 RESID 66 (D): -1.722 0.078 -1.056 -0.731 0.183 -0.805 RESID 67 (N): -0.909 -0.038 ----- 0.319 0.511 -1.126 RESID 68 (P): ----- -0.210 1.181 0.935 0.381 ----- RESID 69 (E): -1.450 0.071 0.622 -1.584 -1.155 0.592 RESID 70 (T): 2.175 0.078 1.467 -1.092 1.403 -0.468 RESID 71 (N): 2.703 -0.086 1.086 0.823 0.230 0.621 RESID 72 (E): 0.435 -0.400 0.168 2.106 -1.767 1.482 RESID 73 (C): -1.875 -0.022 -0.170 -2.877 13.629 -0.370 RESID 74 (R): 1.289 0.178 -0.551 -0.716 -0.047 -0.342 RESID 75 (T): 1.767 0.225 0.008 -2.064 0.977 0.280 RESID 76 (Y): -0.323 0.003 -0.242 -1.163 -0.975 -0.344 RESID 77 (D): 3.756 -0.229 0.090 0.646 -3.212 0.017 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 18 Average Difference: -0.697 +/- 1.948 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 20 Average Difference: -0.019 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.684 ppm Count: 18 Average Difference: -0.151 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 1.901 ppm Count: 20 Average Difference: 0.826 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 4.045 ppm Count: 20 Average Difference: -1.274 +/- 3.939 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 18 Average Difference: -0.085 +/- 0.649 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.576 1.004 RESID 58 (D): HA 4.970 4.970 4.758 0.212 RESID 58 (D): CA 52.040 52.040 53.401 -1.361 RESID 58 (D): CB 41.840 41.840 41.346 0.493 RESID 58 (D): H 8.600 8.600 8.278 0.322 RESID 59 (P): HA 4.440 4.440 4.253 0.187 RESID 59 (P): C 178.090 178.090 177.462 0.628 RESID 59 (P): CA 64.130 64.130 64.890 -0.760 RESID 59 (P): CB 32.210 32.210 31.739 0.471 RESID 60 (L): N 120.900 120.900 114.824 6.076 RESID 60 (L): HA 4.340 4.340 4.204 0.136 RESID 60 (L): C 177.750 177.750 178.343 -0.593 RESID 60 (L): CA 56.150 56.150 57.360 -1.210 RESID 60 (L): CB 41.680 41.680 41.071 0.609 RESID 60 (L): H 8.430 8.430 7.515 0.915 RESID 61 (E): N 120.390 120.390 120.300 0.090 RESID 61 (E): HA 3.910 3.910 3.865 0.045 RESID 61 (E): C 178.630 178.630 178.870 -0.240 RESID 61 (E): CA 59.450 59.450 60.188 -0.738 RESID 61 (E): CB 29.660 29.660 29.668 -0.007 RESID 61 (E): H 7.960 7.960 8.601 -0.641 RESID 62 (E): N 118.100 118.100 117.950 0.150 RESID 62 (E): HA 4.120 4.120 4.073 0.047 RESID 62 (E): C 178.320 178.320 178.864 -0.544 RESID 62 (E): CA 56.650 56.650 59.234 -2.584 RESID 62 (E): CB 29.580 29.580 29.123 0.457 RESID 62 (E): H 8.150 8.150 8.232 -0.082 RESID 63 (Y): N 120.940 120.940 120.277 0.663 RESID 63 (Y): HA 4.290 4.290 4.234 0.056 RESID 63 (Y): C 178.780 178.780 177.867 0.913 RESID 63 (Y): CA 61.510 61.510 61.723 -0.213 RESID 63 (Y): CB 38.590 38.590 37.993 0.597 RESID 63 (Y): H 8.080 8.080 7.728 0.352 RESID 64 (C): N 116.400 116.400 117.111 -0.711 RESID 64 (C): HA 4.540 4.540 4.364 0.176 RESID 64 (C): C 176.760 176.760 176.701 0.059 RESID 64 (C): CA 55.230 55.230 62.326 -7.096 RESID 64 (C): CB 36.570 36.570 25.498 11.072 RESID 64 (C): H 8.810 8.810 8.110 0.700 RESID 65 (K): N 121.420 121.420 120.124 1.296 RESID 65 (K): HA 4.070 4.070 4.090 -0.020 RESID 65 (K): C 177.870 177.870 177.764 0.106 RESID 65 (K): CA 59.050 59.050 59.138 -0.088 RESID 65 (K): CB 32.000 32.000 32.211 -0.210 RESID 65 (K): H 7.700 7.700 7.514 0.186 RESID 66 (D): N 116.020 116.020 117.588 -1.568 RESID 66 (D): HA 4.680 4.680 4.558 0.122 RESID 66 (D): C 175.740 175.740 176.704 -0.964 RESID 66 (D): CA 54.990 54.990 56.284 -1.294 RESID 66 (D): CB 41.970 41.970 41.352 0.619 RESID 66 (D): H 7.180 7.180 8.079 -0.899 RESID 67 (N): N 117.170 117.170 117.453 -0.283 RESID 67 (N): HA 5.120 5.120 5.162 -0.042 RESID 67 (N): CA 51.600 51.600 50.791 0.809 RESID 67 (N): CB 39.850 39.850 38.486 1.364 RESID 67 (N): H 7.510 7.510 8.375 -0.865 RESID 68 (P): HA 4.400 4.400 4.440 -0.040 RESID 68 (P): C 177.710 177.710 177.265 0.445 RESID 68 (P): CA 65.240 65.240 65.130 0.110 RESID 68 (P): CB 32.230 32.230 32.076 0.154 RESID 69 (E): N 117.090 117.090 115.319 1.771 RESID 69 (E): HA 4.390 4.390 4.270 0.120 RESID 69 (E): C 177.110 177.110 176.161 0.949 RESID 69 (E): CA 56.130 56.130 57.421 -1.291 RESID 69 (E): CB 28.850 28.850 30.077 -1.227 RESID 69 (E): H 8.740 8.740 8.489 0.251 RESID 70 (T): N 111.550 111.550 110.810 0.740 RESID 70 (T): HA 4.530 4.530 4.473 0.057 RESID 70 (T): C 176.260 176.260 174.330 1.930 RESID 70 (T): CA 61.400 61.400 63.223 -1.823 RESID 70 (T): CB 70.900 70.900 69.919 0.981 RESID 70 (T): H 7.350 7.350 7.856 -0.506 RESID 71 (N): N 122.700 122.700 120.871 1.829 RESID 71 (N): HA 4.380 4.380 4.442 -0.062 RESID 71 (N): C 177.720 177.720 176.225 1.495 RESID 71 (N): CA 56.760 56.760 55.806 0.954 RESID 71 (N): CB 38.330 38.330 38.055 0.275 RESID 71 (N): H 9.140 9.140 8.419 0.721 RESID 72 (E): N 118.080 118.080 117.737 0.343 RESID 72 (E): HA 4.230 4.230 4.419 -0.189 RESID 72 (E): C 176.810 176.810 177.008 -0.198 RESID 72 (E): CA 58.660 58.660 57.557 1.103 RESID 72 (E): CB 28.820 28.820 30.369 -1.549 RESID 72 (E): H 9.800 9.800 8.406 1.394 RESID 73 (C): N 117.020 117.020 119.527 -2.507 RESID 73 (C): HA 4.840 4.840 4.873 -0.033 RESID 73 (C): C 175.280 175.280 176.013 -0.733 RESID 73 (C): CA 55.370 55.370 58.346 -2.976 RESID 73 (C): CB 39.610 39.610 25.133 14.477 RESID 73 (C): H 7.690 7.690 8.326 -0.636 RESID 74 (R): N 121.930 121.930 120.405 1.525 RESID 74 (R): HA 4.400 4.400 4.211 0.189 RESID 74 (R): C 176.500 176.500 176.632 -0.132 RESID 74 (R): CA 57.120 57.120 57.505 -0.385 RESID 74 (R): CB 30.760 30.760 30.110 0.649 RESID 74 (R): H 7.790 7.790 8.208 -0.418 RESID 75 (T): N 113.200 113.200 114.730 -1.530 RESID 75 (T): HA 4.340 4.340 4.464 -0.124 RESID 75 (T): C 174.100 174.100 173.839 0.261 RESID 75 (T): CA 61.720 61.720 61.383 0.337 RESID 75 (T): CB 69.700 69.700 70.215 -0.515 RESID 75 (T): H 8.100 8.100 7.752 0.348 RESID 76 (Y): N 121.920 121.920 119.072 2.848 RESID 76 (Y): HA 4.590 4.590 4.601 -0.011 RESID 76 (Y): C 175.280 175.280 175.610 -0.330 RESID 76 (Y): CA 57.920 57.920 59.699 -1.778 RESID 76 (Y): CB 39.080 39.080 39.482 -0.402 RESID 76 (Y): H 8.060 8.060 8.426 -0.366 RESID 77 (D): N 122.130 122.130 117.973 4.157 RESID 77 (D): HA 4.630 4.630 4.770 -0.140 RESID 77 (D): C 174.820 174.820 174.450 0.370 RESID 77 (D): CA 54.300 54.300 53.701 0.599 RESID 77 (D): CB 41.200 41.200 41.844 -0.644 RESID 77 (D): H 8.310 8.310 8.437 -0.127 N HA C CA CB H RESID 59 (P): ----- 0.187 0.628 -0.760 0.471 ----- RESID 60 (L): 6.076 0.136 -0.593 -1.210 0.609 0.915 RESID 61 (E): 0.090 0.045 -0.240 -0.738 -0.007 -0.641 RESID 62 (E): 0.150 0.047 -0.544 -2.584 0.457 -0.082 RESID 63 (Y): 0.663 0.056 0.913 -0.213 0.597 0.352 RESID 64 (C): -0.711 0.176 0.059 -7.096 11.072 0.700 RESID 65 (K): 1.296 -0.020 0.106 -0.088 -0.210 0.186 RESID 66 (D): -1.568 0.122 -0.964 -1.294 0.619 -0.899 RESID 67 (N): -0.283 -0.042 ----- 0.809 1.364 -0.865 RESID 68 (P): ----- -0.040 0.445 0.110 0.154 ----- RESID 69 (E): 1.771 0.120 0.949 -1.291 -1.227 0.251 RESID 70 (T): 0.740 0.057 1.930 -1.823 0.981 -0.506 RESID 71 (N): 1.829 -0.062 1.495 0.954 0.275 0.721 RESID 72 (E): 0.343 -0.189 -0.198 1.103 -1.549 1.394 RESID 73 (C): -2.507 -0.033 -0.733 -2.976 14.477 -0.636 RESID 74 (R): 1.525 0.189 -0.132 -0.385 0.649 -0.418 RESID 75 (T): -1.530 -0.124 0.261 0.337 -0.515 0.348 RESID 76 (Y): 2.848 -0.011 -0.330 -1.778 -0.402 -0.366 RESID 77 (D): 4.157 -0.140 0.370 0.599 -0.644 -0.127 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 18 Average Difference: -0.883 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.119 ppm Count: 20 Average Difference: -0.034 +/- 0.117 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 18 Average Difference: -0.190 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 2.045 ppm Count: 20 Average Difference: 0.984 +/- 1.839 ppm DATA CS_STAT_INFO CB RMS: 4.136 ppm Count: 20 Average Difference: -1.383 +/- 3.999 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 18 Average Difference: -0.036 +/- 0.650 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.469 1.111 RESID 58 (D): HA 4.970 4.970 4.754 0.216 RESID 58 (D): CA 52.040 52.040 53.367 -1.327 RESID 58 (D): CB 41.840 41.840 41.385 0.456 RESID 58 (D): H 8.600 8.600 8.282 0.318 RESID 59 (P): HA 4.440 4.440 4.476 -0.036 RESID 59 (P): C 178.090 178.090 177.939 0.151 RESID 59 (P): CA 64.130 64.130 64.658 -0.528 RESID 59 (P): CB 32.210 32.210 31.738 0.472 RESID 60 (L): N 120.900 120.900 115.684 5.216 RESID 60 (L): HA 4.340 4.340 3.905 0.435 RESID 60 (L): C 177.750 177.750 178.625 -0.875 RESID 60 (L): CA 56.150 56.150 57.913 -1.764 RESID 60 (L): CB 41.680 41.680 40.829 0.851 RESID 60 (L): H 8.430 8.430 7.537 0.893 RESID 61 (E): N 120.390 120.390 118.709 1.681 RESID 61 (E): HA 3.910 3.910 3.824 0.086 RESID 61 (E): C 178.630 178.630 179.203 -0.573 RESID 61 (E): CA 59.450 59.450 59.273 0.177 RESID 61 (E): CB 29.660 29.660 29.157 0.503 RESID 61 (E): H 7.960 7.960 8.142 -0.182 RESID 62 (E): N 118.100 118.100 119.531 -1.431 RESID 62 (E): HA 4.120 4.120 4.074 0.046 RESID 62 (E): C 178.320 178.320 179.079 -0.759 RESID 62 (E): CA 56.650 56.650 58.902 -2.252 RESID 62 (E): CB 29.580 29.580 29.435 0.145 RESID 62 (E): H 8.150 8.150 8.111 0.039 RESID 63 (Y): N 120.940 120.940 120.804 0.136 RESID 63 (Y): HA 4.290 4.290 4.136 0.154 RESID 63 (Y): C 178.780 178.780 177.961 0.819 RESID 63 (Y): CA 61.510 61.510 61.493 0.017 RESID 63 (Y): CB 38.590 38.590 38.036 0.554 RESID 63 (Y): H 8.080 8.080 7.947 0.133 RESID 64 (C): N 116.400 116.400 116.659 -0.259 RESID 64 (C): HA 4.540 4.540 4.568 -0.028 RESID 64 (C): C 176.760 176.760 177.092 -0.332 RESID 64 (C): CA 55.230 55.230 61.485 -6.255 RESID 64 (C): CB 36.570 36.570 25.564 11.006 RESID 64 (C): H 8.810 8.810 7.985 0.825 RESID 65 (K): N 121.420 121.420 120.451 0.969 RESID 65 (K): HA 4.070 4.070 4.067 0.003 RESID 65 (K): C 177.870 177.870 177.632 0.238 RESID 65 (K): CA 59.050 59.050 59.073 -0.023 RESID 65 (K): CB 32.000 32.000 32.137 -0.137 RESID 65 (K): H 7.700 7.700 7.553 0.147 RESID 66 (D): N 116.020 116.020 117.691 -1.671 RESID 66 (D): HA 4.680 4.680 4.563 0.117 RESID 66 (D): C 175.740 175.740 176.780 -1.040 RESID 66 (D): CA 54.990 54.990 55.649 -0.659 RESID 66 (D): CB 41.970 41.970 41.933 0.037 RESID 66 (D): H 7.180 7.180 8.023 -0.843 RESID 67 (N): N 117.170 117.170 116.784 0.386 RESID 67 (N): HA 5.120 5.120 5.153 -0.033 RESID 67 (N): CA 51.600 51.600 51.046 0.554 RESID 67 (N): CB 39.850 39.850 39.404 0.446 RESID 67 (N): H 7.510 7.510 8.601 -1.091 RESID 68 (P): HA 4.400 4.400 4.596 -0.196 RESID 68 (P): C 177.710 177.710 176.765 0.945 RESID 68 (P): CA 65.240 65.240 64.173 1.067 RESID 68 (P): CB 32.230 32.230 32.302 -0.072 RESID 69 (E): N 117.090 117.090 117.051 0.039 RESID 69 (E): HA 4.390 4.390 4.623 -0.233 RESID 69 (E): C 177.110 177.110 177.187 -0.077 RESID 69 (E): CA 56.130 56.130 58.058 -1.928 RESID 69 (E): CB 28.850 28.850 30.575 -1.725 RESID 69 (E): H 8.740 8.740 8.387 0.353 RESID 70 (T): N 111.550 111.550 109.581 1.969 RESID 70 (T): HA 4.530 4.530 4.481 0.050 RESID 70 (T): C 176.260 176.260 174.649 1.611 RESID 70 (T): CA 61.400 61.400 63.868 -2.468 RESID 70 (T): CB 70.900 70.900 69.340 1.560 RESID 70 (T): H 7.350 7.350 7.893 -0.543 RESID 71 (N): N 122.700 122.700 119.998 2.702 RESID 71 (N): HA 4.380 4.380 4.482 -0.102 RESID 71 (N): C 177.720 177.720 176.553 1.167 RESID 71 (N): CA 56.760 56.760 56.058 0.702 RESID 71 (N): CB 38.330 38.330 38.128 0.202 RESID 71 (N): H 9.140 9.140 8.482 0.658 RESID 72 (E): N 118.080 118.080 117.590 0.490 RESID 72 (E): HA 4.230 4.230 4.624 -0.394 RESID 72 (E): C 176.810 176.810 176.645 0.165 RESID 72 (E): CA 58.660 58.660 56.562 2.098 RESID 72 (E): CB 28.820 28.820 30.613 -1.793 RESID 72 (E): H 9.800 9.800 8.301 1.499 RESID 73 (C): N 117.020 117.020 119.276 -2.256 RESID 73 (C): HA 4.840 4.840 4.937 -0.097 RESID 73 (C): C 175.280 175.280 176.203 -0.923 RESID 73 (C): CA 55.370 55.370 58.258 -2.888 RESID 73 (C): CB 39.610 39.610 25.924 13.686 RESID 73 (C): H 7.690 7.690 8.130 -0.440 RESID 74 (R): N 121.930 121.930 121.984 -0.054 RESID 74 (R): HA 4.400 4.400 4.210 0.190 RESID 74 (R): C 176.500 176.500 177.122 -0.622 RESID 74 (R): CA 57.120 57.120 58.652 -1.532 RESID 74 (R): CB 30.760 30.760 30.374 0.386 RESID 74 (R): H 7.790 7.790 8.055 -0.265 RESID 75 (T): N 113.200 113.200 113.073 0.127 RESID 75 (T): HA 4.340 4.340 4.333 0.007 RESID 75 (T): C 174.100 174.100 175.068 -0.968 RESID 75 (T): CA 61.720 61.720 63.460 -1.740 RESID 75 (T): CB 69.700 69.700 69.654 0.046 RESID 75 (T): H 8.100 8.100 8.162 -0.062 RESID 76 (Y): N 121.920 121.920 121.725 0.195 RESID 76 (Y): HA 4.590 4.590 4.426 0.164 RESID 76 (Y): C 175.280 175.280 174.961 0.319 RESID 76 (Y): CA 57.920 57.920 59.390 -1.470 RESID 76 (Y): CB 39.080 39.080 39.534 -0.454 RESID 76 (Y): H 8.060 8.060 8.040 0.020 RESID 77 (D): N 122.130 122.130 119.439 2.691 RESID 77 (D): HA 4.630 4.630 4.826 -0.196 RESID 77 (D): C 174.820 174.820 175.307 -0.487 RESID 77 (D): CA 54.300 54.300 53.642 0.658 RESID 77 (D): CB 41.200 41.200 43.298 -2.098 RESID 77 (D): H 8.310 8.310 8.366 -0.056 N HA C CA CB H RESID 59 (P): ----- -0.036 0.151 -0.528 0.472 ----- RESID 60 (L): 5.216 0.435 -0.875 -1.764 0.851 0.893 RESID 61 (E): 1.681 0.086 -0.573 0.177 0.503 -0.182 RESID 62 (E): -1.431 0.046 -0.759 -2.252 0.145 0.039 RESID 63 (Y): 0.136 0.154 0.819 0.017 0.554 0.133 RESID 64 (C): -0.259 -0.028 -0.332 -6.255 11.006 0.825 RESID 65 (K): 0.969 0.003 0.238 -0.023 -0.137 0.147 RESID 66 (D): -1.671 0.117 -1.040 -0.659 0.037 -0.843 RESID 67 (N): 0.386 -0.033 ----- 0.554 0.446 -1.091 RESID 68 (P): ----- -0.196 0.945 1.067 -0.072 ----- RESID 69 (E): 0.039 -0.233 -0.077 -1.928 -1.725 0.353 RESID 70 (T): 1.969 0.050 1.611 -2.468 1.560 -0.543 RESID 71 (N): 2.702 -0.102 1.167 0.702 0.202 0.658 RESID 72 (E): 0.490 -0.394 0.165 2.098 -1.793 1.499 RESID 73 (C): -2.256 -0.097 -0.923 -2.888 13.686 -0.440 RESID 74 (R): -0.054 0.190 -0.622 -1.532 0.386 -0.265 RESID 75 (T): 0.127 0.007 -0.968 -1.740 0.046 -0.062 RESID 76 (Y): 0.195 0.164 0.319 -1.470 -0.454 0.020 RESID 77 (D): 2.691 -0.196 -0.487 0.658 -2.098 -0.056 DATA CS_STAT_INFO N RMS: 1.842 ppm Count: 18 Average Difference: -0.669 +/- 1.766 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 20 Average Difference: -0.008 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 18 Average Difference: 0.069 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 2.028 ppm Count: 20 Average Difference: 0.978 +/- 1.823 ppm DATA CS_STAT_INFO CB RMS: 4.024 ppm Count: 20 Average Difference: -1.204 +/- 3.939 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 18 Average Difference: -0.078 +/- 0.633 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.982 0.598 RESID 58 (D): HA 4.970 4.970 4.835 0.135 RESID 58 (D): CA 52.040 52.040 52.997 -0.957 RESID 58 (D): CB 41.840 41.840 41.363 0.477 RESID 58 (D): H 8.600 8.600 8.375 0.225 RESID 59 (P): HA 4.440 4.440 4.571 -0.131 RESID 59 (P): C 178.090 178.090 177.961 0.129 RESID 59 (P): CA 64.130 64.130 64.639 -0.509 RESID 59 (P): CB 32.210 32.210 31.887 0.323 RESID 60 (L): N 120.900 120.900 114.897 6.003 RESID 60 (L): HA 4.340 4.340 4.133 0.207 RESID 60 (L): C 177.750 177.750 178.575 -0.825 RESID 60 (L): CA 56.150 56.150 57.736 -1.586 RESID 60 (L): CB 41.680 41.680 41.095 0.585 RESID 60 (L): H 8.430 8.430 7.532 0.898 RESID 61 (E): N 120.390 120.390 120.422 -0.032 RESID 61 (E): HA 3.910 3.910 3.896 0.014 RESID 61 (E): C 178.630 178.630 179.003 -0.373 RESID 61 (E): CA 59.450 59.450 60.238 -0.788 RESID 61 (E): CB 29.660 29.660 29.666 -0.006 RESID 61 (E): H 7.960 7.960 8.456 -0.496 RESID 62 (E): N 118.100 118.100 118.569 -0.469 RESID 62 (E): HA 4.120 4.120 4.064 0.056 RESID 62 (E): C 178.320 178.320 179.212 -0.892 RESID 62 (E): CA 56.650 56.650 59.139 -2.489 RESID 62 (E): CB 29.580 29.580 29.380 0.200 RESID 62 (E): H 8.150 8.150 8.245 -0.095 RESID 63 (Y): N 120.940 120.940 120.463 0.477 RESID 63 (Y): HA 4.290 4.290 4.203 0.087 RESID 63 (Y): C 178.780 178.780 177.664 1.116 RESID 63 (Y): CA 61.510 61.510 61.865 -0.355 RESID 63 (Y): CB 38.590 38.590 38.247 0.343 RESID 63 (Y): H 8.080 8.080 7.637 0.443 RESID 64 (C): N 116.400 116.400 116.302 0.098 RESID 64 (C): HA 4.540 4.540 4.646 -0.106 RESID 64 (C): C 176.760 176.760 176.607 0.153 RESID 64 (C): CA 55.230 55.230 60.740 -5.511 RESID 64 (C): CB 36.570 36.570 25.890 10.680 RESID 64 (C): H 8.810 8.810 7.823 0.987 RESID 65 (K): N 121.420 121.420 118.079 3.341 RESID 65 (K): HA 4.070 4.070 4.254 -0.184 RESID 65 (K): C 177.870 177.870 177.298 0.572 RESID 65 (K): CA 59.050 59.050 58.379 0.671 RESID 65 (K): CB 32.000 32.000 32.732 -0.732 RESID 65 (K): H 7.700 7.700 7.370 0.330 RESID 66 (D): N 116.020 116.020 117.967 -1.947 RESID 66 (D): HA 4.680 4.680 4.717 -0.037 RESID 66 (D): C 175.740 175.740 176.330 -0.590 RESID 66 (D): CA 54.990 54.990 54.734 0.256 RESID 66 (D): CB 41.970 41.970 41.975 -0.005 RESID 66 (D): H 7.180 7.180 8.157 -0.977 RESID 67 (N): N 117.170 117.170 120.074 -2.904 RESID 67 (N): HA 5.120 5.120 5.097 0.023 RESID 67 (N): CA 51.600 51.600 51.044 0.556 RESID 67 (N): CB 39.850 39.850 38.998 0.852 RESID 67 (N): H 7.510 7.510 8.382 -0.872 RESID 68 (P): HA 4.400 4.400 4.108 0.292 RESID 68 (P): C 177.710 177.710 177.273 0.437 RESID 68 (P): CA 65.240 65.240 65.760 -0.520 RESID 68 (P): CB 32.230 32.230 31.621 0.609 RESID 69 (E): N 117.090 117.090 113.771 3.319 RESID 69 (E): HA 4.390 4.390 4.266 0.124 RESID 69 (E): C 177.110 177.110 176.300 0.810 RESID 69 (E): CA 56.130 56.130 58.544 -2.414 RESID 69 (E): CB 28.850 28.850 30.027 -1.177 RESID 69 (E): H 8.740 8.740 8.587 0.153 RESID 70 (T): N 111.550 111.550 110.853 0.697 RESID 70 (T): HA 4.530 4.530 4.513 0.017 RESID 70 (T): C 176.260 176.260 175.097 1.163 RESID 70 (T): CA 61.400 61.400 62.596 -1.196 RESID 70 (T): CB 70.900 70.900 69.376 1.524 RESID 70 (T): H 7.350 7.350 7.240 0.110 RESID 71 (N): N 122.700 122.700 121.348 1.352 RESID 71 (N): HA 4.380 4.380 4.645 -0.265 RESID 71 (N): C 177.720 177.720 176.665 1.055 RESID 71 (N): CA 56.760 56.760 55.145 1.615 RESID 71 (N): CB 38.330 38.330 38.963 -0.633 RESID 71 (N): H 9.140 9.140 9.002 0.138 RESID 72 (E): N 118.080 118.080 117.636 0.444 RESID 72 (E): HA 4.230 4.230 4.492 -0.262 RESID 72 (E): C 176.810 176.810 177.643 -0.833 RESID 72 (E): CA 58.660 58.660 56.875 1.785 RESID 72 (E): CB 28.820 28.820 28.971 -0.151 RESID 72 (E): H 9.800 9.800 7.822 1.978 RESID 73 (C): N 117.020 117.020 119.355 -2.335 RESID 73 (C): HA 4.840 4.840 4.284 0.556 RESID 73 (C): C 175.280 175.280 176.162 -0.882 RESID 73 (C): CA 55.370 55.370 60.880 -5.510 RESID 73 (C): CB 39.610 39.610 26.166 13.444 RESID 73 (C): H 7.690 7.690 8.469 -0.779 RESID 74 (R): N 121.930 121.930 121.168 0.762 RESID 74 (R): HA 4.400 4.400 4.225 0.175 RESID 74 (R): C 176.500 176.500 176.377 0.123 RESID 74 (R): CA 57.120 57.120 57.744 -0.624 RESID 74 (R): CB 30.760 30.760 29.821 0.939 RESID 74 (R): H 7.790 7.790 8.133 -0.343 RESID 75 (T): N 113.200 113.200 113.955 -0.755 RESID 75 (T): HA 4.340 4.340 4.514 -0.174 RESID 75 (T): C 174.100 174.100 173.369 0.731 RESID 75 (T): CA 61.720 61.720 61.010 0.710 RESID 75 (T): CB 69.700 69.700 70.201 -0.501 RESID 75 (T): H 8.100 8.100 7.757 0.343 RESID 76 (Y): N 121.920 121.920 119.210 2.710 RESID 76 (Y): HA 4.590 4.590 4.492 0.098 RESID 76 (Y): C 175.280 175.280 175.405 -0.125 RESID 76 (Y): CA 57.920 57.920 59.799 -1.879 RESID 76 (Y): CB 39.080 39.080 39.755 -0.675 RESID 76 (Y): H 8.060 8.060 8.323 -0.263 RESID 77 (D): N 122.130 122.130 120.947 1.183 RESID 77 (D): HA 4.630 4.630 4.654 -0.024 RESID 77 (D): C 174.820 174.820 175.356 -0.536 RESID 77 (D): CA 54.300 54.300 54.741 -0.441 RESID 77 (D): CB 41.200 41.200 41.446 -0.246 RESID 77 (D): H 8.310 8.310 8.331 -0.021 N HA C CA CB H RESID 59 (P): ----- -0.131 0.129 -0.509 0.323 ----- RESID 60 (L): 6.003 0.207 -0.825 -1.586 0.585 0.898 RESID 61 (E): -0.032 0.014 -0.373 -0.788 -0.006 -0.496 RESID 62 (E): -0.469 0.056 -0.892 -2.489 0.200 -0.095 RESID 63 (Y): 0.477 0.087 1.116 -0.355 0.343 0.443 RESID 64 (C): 0.098 -0.106 0.153 -5.511 10.680 0.987 RESID 65 (K): 3.341 -0.184 0.572 0.671 -0.732 0.330 RESID 66 (D): -1.947 -0.037 -0.590 0.256 -0.005 -0.977 RESID 67 (N): -2.904 0.023 ----- 0.556 0.852 -0.872 RESID 68 (P): ----- 0.292 0.437 -0.520 0.609 ----- RESID 69 (E): 3.319 0.124 0.810 -2.414 -1.177 0.153 RESID 70 (T): 0.697 0.017 1.163 -1.196 1.524 0.110 RESID 71 (N): 1.352 -0.265 1.055 1.615 -0.633 0.138 RESID 72 (E): 0.444 -0.262 -0.833 1.785 -0.151 1.978 RESID 73 (C): -2.335 0.556 -0.882 -5.510 13.444 -0.779 RESID 74 (R): 0.762 0.175 0.123 -0.624 0.939 -0.343 RESID 75 (T): -0.755 -0.174 0.731 0.710 -0.501 0.343 RESID 76 (Y): 2.710 0.098 -0.125 -1.879 -0.675 -0.263 RESID 77 (D): 1.183 -0.024 -0.536 -0.441 -0.246 -0.021 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 18 Average Difference: -0.697 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 20 Average Difference: -0.030 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 18 Average Difference: -0.069 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 2.123 ppm Count: 20 Average Difference: 0.959 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 3.893 ppm Count: 20 Average Difference: -1.292 +/- 3.767 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 18 Average Difference: -0.098 +/- 0.720 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.975 0.605 RESID 58 (D): HA 4.970 4.970 4.828 0.142 RESID 58 (D): CA 52.040 52.040 53.224 -1.183 RESID 58 (D): CB 41.840 41.840 41.460 0.380 RESID 58 (D): H 8.600 8.600 8.482 0.118 RESID 59 (P): HA 4.440 4.440 4.300 0.140 RESID 59 (P): C 178.090 178.090 177.432 0.658 RESID 59 (P): CA 64.130 64.130 64.803 -0.673 RESID 59 (P): CB 32.210 32.210 31.766 0.444 RESID 60 (L): N 120.900 120.900 115.693 5.207 RESID 60 (L): HA 4.340 4.340 4.166 0.174 RESID 60 (L): C 177.750 177.750 178.613 -0.863 RESID 60 (L): CA 56.150 56.150 57.995 -1.845 RESID 60 (L): CB 41.680 41.680 41.042 0.638 RESID 60 (L): H 8.430 8.430 7.532 0.898 RESID 61 (E): N 120.390 120.390 120.455 -0.065 RESID 61 (E): HA 3.910 3.910 3.925 -0.015 RESID 61 (E): C 178.630 178.630 178.990 -0.360 RESID 61 (E): CA 59.450 59.450 59.881 -0.431 RESID 61 (E): CB 29.660 29.660 29.527 0.133 RESID 61 (E): H 7.960 7.960 8.070 -0.110 RESID 62 (E): N 118.100 118.100 118.399 -0.299 RESID 62 (E): HA 4.120 4.120 4.007 0.113 RESID 62 (E): C 178.320 178.320 179.071 -0.751 RESID 62 (E): CA 56.650 56.650 59.440 -2.790 RESID 62 (E): CB 29.580 29.580 29.574 0.006 RESID 62 (E): H 8.150 8.150 7.901 0.249 RESID 63 (Y): N 120.940 120.940 120.527 0.413 RESID 63 (Y): HA 4.290 4.290 4.217 0.073 RESID 63 (Y): C 178.780 178.780 177.701 1.079 RESID 63 (Y): CA 61.510 61.510 61.656 -0.146 RESID 63 (Y): CB 38.590 38.590 38.163 0.427 RESID 63 (Y): H 8.080 8.080 7.494 0.586 RESID 64 (C): N 116.400 116.400 117.218 -0.818 RESID 64 (C): HA 4.540 4.540 4.450 0.090 RESID 64 (C): C 176.760 176.760 177.591 -0.831 RESID 64 (C): CA 55.230 55.230 61.245 -6.015 RESID 64 (C): CB 36.570 36.570 25.523 11.047 RESID 64 (C): H 8.810 8.810 8.091 0.719 RESID 65 (K): N 121.420 121.420 120.401 1.019 RESID 65 (K): HA 4.070 4.070 4.222 -0.152 RESID 65 (K): C 177.870 177.870 177.282 0.588 RESID 65 (K): CA 59.050 59.050 58.852 0.198 RESID 65 (K): CB 32.000 32.000 32.415 -0.415 RESID 65 (K): H 7.700 7.700 7.516 0.184 RESID 66 (D): N 116.020 116.020 118.085 -2.065 RESID 66 (D): HA 4.680 4.680 4.721 -0.041 RESID 66 (D): C 175.740 175.740 176.078 -0.338 RESID 66 (D): CA 54.990 54.990 54.331 0.659 RESID 66 (D): CB 41.970 41.970 42.028 -0.058 RESID 66 (D): H 7.180 7.180 8.232 -1.052 RESID 67 (N): N 117.170 117.170 119.808 -2.638 RESID 67 (N): HA 5.120 5.120 5.074 0.046 RESID 67 (N): CA 51.600 51.600 51.214 0.386 RESID 67 (N): CB 39.850 39.850 39.238 0.612 RESID 67 (N): H 7.510 7.510 8.377 -0.867 RESID 68 (P): HA 4.400 4.400 4.159 0.241 RESID 68 (P): C 177.710 177.710 177.365 0.345 RESID 68 (P): CA 65.240 65.240 65.730 -0.490 RESID 68 (P): CB 32.230 32.230 31.745 0.485 RESID 69 (E): N 117.090 117.090 113.903 3.187 RESID 69 (E): HA 4.390 4.390 4.291 0.099 RESID 69 (E): C 177.110 177.110 176.212 0.898 RESID 69 (E): CA 56.130 56.130 58.453 -2.323 RESID 69 (E): CB 28.850 28.850 29.753 -0.903 RESID 69 (E): H 8.740 8.740 8.597 0.143 RESID 70 (T): N 111.550 111.550 110.131 1.419 RESID 70 (T): HA 4.530 4.530 4.443 0.087 RESID 70 (T): C 176.260 176.260 175.213 1.047 RESID 70 (T): CA 61.400 61.400 62.318 -0.918 RESID 70 (T): CB 70.900 70.900 68.441 2.459 RESID 70 (T): H 7.350 7.350 7.721 -0.371 RESID 71 (N): N 122.700 122.700 121.086 1.614 RESID 71 (N): HA 4.380 4.380 4.763 -0.383 RESID 71 (N): C 177.720 177.720 176.615 1.105 RESID 71 (N): CA 56.760 56.760 54.683 2.077 RESID 71 (N): CB 38.330 38.330 39.181 -0.851 RESID 71 (N): H 9.140 9.140 8.928 0.212 RESID 72 (E): N 118.080 118.080 117.307 0.773 RESID 72 (E): HA 4.230 4.230 4.664 -0.434 RESID 72 (E): C 176.810 176.810 177.524 -0.714 RESID 72 (E): CA 58.660 58.660 56.956 1.704 RESID 72 (E): CB 28.820 28.820 29.485 -0.665 RESID 72 (E): H 9.800 9.800 7.821 1.979 RESID 73 (C): N 117.020 117.020 119.335 -2.315 RESID 73 (C): HA 4.840 4.840 4.293 0.546 RESID 73 (C): C 175.280 175.280 175.688 -0.408 RESID 73 (C): CA 55.370 55.370 61.271 -5.901 RESID 73 (C): CB 39.610 39.610 26.101 13.509 RESID 73 (C): H 7.690 7.690 8.514 -0.824 RESID 74 (R): N 121.930 121.930 119.677 2.253 RESID 74 (R): HA 4.400 4.400 4.430 -0.030 RESID 74 (R): C 176.500 176.500 177.643 -1.143 RESID 74 (R): CA 57.120 57.120 57.291 -0.171 RESID 74 (R): CB 30.760 30.760 30.699 0.061 RESID 74 (R): H 7.790 7.790 7.723 0.067 RESID 75 (T): N 113.200 113.200 116.087 -2.887 RESID 75 (T): HA 4.340 4.340 4.184 0.156 RESID 75 (T): C 174.100 174.100 175.583 -1.483 RESID 75 (T): CA 61.720 61.720 65.595 -3.875 RESID 75 (T): CB 69.700 69.700 69.149 0.551 RESID 75 (T): H 8.100 8.100 7.801 0.299 RESID 76 (Y): N 121.920 121.920 121.775 0.145 RESID 76 (Y): HA 4.590 4.590 4.271 0.319 RESID 76 (Y): C 175.280 175.280 174.879 0.401 RESID 76 (Y): CA 57.920 57.920 59.494 -1.574 RESID 76 (Y): CB 39.080 39.080 39.131 -0.051 RESID 76 (Y): H 8.060 8.060 7.968 0.092 RESID 77 (D): N 122.130 122.130 118.585 3.545 RESID 77 (D): HA 4.630 4.630 4.620 0.010 RESID 77 (D): C 174.820 174.820 175.470 -0.650 RESID 77 (D): CA 54.300 54.300 53.485 0.815 RESID 77 (D): CB 41.200 41.200 42.255 -1.055 RESID 77 (D): H 8.310 8.310 7.821 0.489 N HA C CA CB H RESID 59 (P): ----- 0.140 0.658 -0.673 0.444 ----- RESID 60 (L): 5.207 0.174 -0.863 -1.845 0.638 0.898 RESID 61 (E): -0.065 -0.015 -0.360 -0.431 0.133 -0.110 RESID 62 (E): -0.299 0.113 -0.751 -2.790 0.006 0.249 RESID 63 (Y): 0.413 0.073 1.079 -0.146 0.427 0.586 RESID 64 (C): -0.818 0.090 -0.831 -6.015 11.047 0.719 RESID 65 (K): 1.019 -0.152 0.588 0.198 -0.415 0.184 RESID 66 (D): -2.065 -0.041 -0.338 0.659 -0.058 -1.052 RESID 67 (N): -2.638 0.046 ----- 0.386 0.612 -0.867 RESID 68 (P): ----- 0.241 0.345 -0.490 0.485 ----- RESID 69 (E): 3.187 0.099 0.898 -2.323 -0.903 0.143 RESID 70 (T): 1.419 0.087 1.047 -0.918 2.459 -0.371 RESID 71 (N): 1.614 -0.383 1.105 2.077 -0.851 0.212 RESID 72 (E): 0.773 -0.434 -0.714 1.704 -0.665 1.979 RESID 73 (C): -2.315 0.546 -0.408 -5.901 13.509 -0.824 RESID 74 (R): 2.253 -0.030 -1.143 -0.171 0.061 0.067 RESID 75 (T): -2.887 0.156 -1.483 -3.875 0.551 0.299 RESID 76 (Y): 0.145 0.319 0.401 -1.574 -0.051 0.092 RESID 77 (D): 3.545 0.010 -0.650 0.815 -1.055 0.489 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 18 Average Difference: -0.505 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 20 Average Difference: -0.059 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 18 Average Difference: 0.079 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 2.416 ppm Count: 20 Average Difference: 1.125 +/- 2.194 ppm DATA CS_STAT_INFO CB RMS: 3.973 ppm Count: 20 Average Difference: -1.338 +/- 3.839 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 18 Average Difference: -0.156 +/- 0.701 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.617 0.963 RESID 58 (D): HA 4.970 4.970 4.849 0.121 RESID 58 (D): CA 52.040 52.040 53.230 -1.190 RESID 58 (D): CB 41.840 41.840 41.503 0.337 RESID 58 (D): H 8.600 8.600 8.294 0.306 RESID 59 (P): HA 4.440 4.440 4.244 0.196 RESID 59 (P): C 178.090 178.090 177.714 0.376 RESID 59 (P): CA 64.130 64.130 64.721 -0.591 RESID 59 (P): CB 32.210 32.210 31.928 0.282 RESID 60 (L): N 120.900 120.900 118.857 2.043 RESID 60 (L): HA 4.340 4.340 4.101 0.239 RESID 60 (L): C 177.750 177.750 178.025 -0.275 RESID 60 (L): CA 56.150 56.150 57.388 -1.238 RESID 60 (L): CB 41.680 41.680 41.622 0.058 RESID 60 (L): H 8.430 8.430 7.817 0.613 RESID 61 (E): N 120.390 120.390 119.379 1.011 RESID 61 (E): HA 3.910 3.910 3.951 -0.041 RESID 61 (E): C 178.630 178.630 178.985 -0.355 RESID 61 (E): CA 59.450 59.450 59.624 -0.174 RESID 61 (E): CB 29.660 29.660 29.361 0.299 RESID 61 (E): H 7.960 7.960 8.317 -0.357 RESID 62 (E): N 118.100 118.100 118.807 -0.707 RESID 62 (E): HA 4.120 4.120 4.011 0.109 RESID 62 (E): C 178.320 178.320 178.951 -0.631 RESID 62 (E): CA 56.650 56.650 58.770 -2.120 RESID 62 (E): CB 29.580 29.580 28.676 0.904 RESID 62 (E): H 8.150 8.150 8.559 -0.409 RESID 63 (Y): N 120.940 120.940 120.304 0.636 RESID 63 (Y): HA 4.290 4.290 4.173 0.117 RESID 63 (Y): C 178.780 178.780 177.749 1.031 RESID 63 (Y): CA 61.510 61.510 62.057 -0.547 RESID 63 (Y): CB 38.590 38.590 38.317 0.273 RESID 63 (Y): H 8.080 8.080 7.552 0.528 RESID 64 (C): N 116.400 116.400 118.340 -1.940 RESID 64 (C): HA 4.540 4.540 4.316 0.224 RESID 64 (C): C 176.760 176.760 176.693 0.067 RESID 64 (C): CA 55.230 55.230 60.959 -5.729 RESID 64 (C): CB 36.570 36.570 25.540 11.030 RESID 64 (C): H 8.810 8.810 8.017 0.793 RESID 65 (K): N 121.420 121.420 120.046 1.374 RESID 65 (K): HA 4.070 4.070 4.064 0.006 RESID 65 (K): C 177.870 177.870 177.923 -0.053 RESID 65 (K): CA 59.050 59.050 59.111 -0.061 RESID 65 (K): CB 32.000 32.000 32.120 -0.120 RESID 65 (K): H 7.700 7.700 7.504 0.196 RESID 66 (D): N 116.020 116.020 117.995 -1.975 RESID 66 (D): HA 4.680 4.680 4.523 0.157 RESID 66 (D): C 175.740 175.740 176.813 -1.073 RESID 66 (D): CA 54.990 54.990 55.891 -0.901 RESID 66 (D): CB 41.970 41.970 41.645 0.325 RESID 66 (D): H 7.180 7.180 7.949 -0.769 RESID 67 (N): N 117.170 117.170 118.078 -0.908 RESID 67 (N): HA 5.120 5.120 5.218 -0.098 RESID 67 (N): CA 51.600 51.600 50.881 0.719 RESID 67 (N): CB 39.850 39.850 39.212 0.638 RESID 67 (N): H 7.510 7.510 8.567 -1.057 RESID 68 (P): HA 4.400 4.400 4.472 -0.072 RESID 68 (P): C 177.710 177.710 177.355 0.355 RESID 68 (P): CA 65.240 65.240 65.463 -0.223 RESID 68 (P): CB 32.230 32.230 32.030 0.200 RESID 69 (E): N 117.090 117.090 114.150 2.940 RESID 69 (E): HA 4.390 4.390 4.321 0.069 RESID 69 (E): C 177.110 177.110 176.679 0.431 RESID 69 (E): CA 56.130 56.130 57.564 -1.434 RESID 69 (E): CB 28.850 28.850 30.210 -1.360 RESID 69 (E): H 8.740 8.740 8.355 0.385 RESID 70 (T): N 111.550 111.550 109.322 2.228 RESID 70 (T): HA 4.530 4.530 4.243 0.287 RESID 70 (T): C 176.260 176.260 174.183 2.077 RESID 70 (T): CA 61.400 61.400 63.222 -1.822 RESID 70 (T): CB 70.900 70.900 69.343 1.557 RESID 70 (T): H 7.350 7.350 7.837 -0.487 RESID 71 (N): N 122.700 122.700 118.874 3.826 RESID 71 (N): HA 4.380 4.380 4.382 -0.002 RESID 71 (N): C 177.720 177.720 176.312 1.408 RESID 71 (N): CA 56.760 56.760 56.401 0.359 RESID 71 (N): CB 38.330 38.330 38.141 0.189 RESID 71 (N): H 9.140 9.140 8.410 0.730 RESID 72 (E): N 118.080 118.080 116.687 1.393 RESID 72 (E): HA 4.230 4.230 4.438 -0.208 RESID 72 (E): C 176.810 176.810 176.438 0.372 RESID 72 (E): CA 58.660 58.660 56.417 2.243 RESID 72 (E): CB 28.820 28.820 30.193 -1.373 RESID 72 (E): H 9.800 9.800 8.083 1.717 RESID 73 (C): N 117.020 117.020 117.723 -0.703 RESID 73 (C): HA 4.840 4.840 4.490 0.350 RESID 73 (C): C 175.280 175.280 175.614 -0.334 RESID 73 (C): CA 55.370 55.370 59.791 -4.421 RESID 73 (C): CB 39.610 39.610 26.285 13.325 RESID 73 (C): H 7.690 7.690 8.280 -0.590 RESID 74 (R): N 121.930 121.930 119.755 2.175 RESID 74 (R): HA 4.400 4.400 4.354 0.046 RESID 74 (R): C 176.500 176.500 175.880 0.620 RESID 74 (R): CA 57.120 57.120 56.824 0.296 RESID 74 (R): CB 30.760 30.760 32.322 -1.562 RESID 74 (R): H 7.790 7.790 8.322 -0.532 RESID 75 (T): N 113.200 113.200 112.085 1.115 RESID 75 (T): HA 4.340 4.340 4.569 -0.229 RESID 75 (T): C 174.100 174.100 173.239 0.861 RESID 75 (T): CA 61.720 61.720 61.159 0.561 RESID 75 (T): CB 69.700 69.700 70.343 -0.643 RESID 75 (T): H 8.100 8.100 7.549 0.551 RESID 76 (Y): N 121.920 121.920 122.169 -0.249 RESID 76 (Y): HA 4.590 4.590 4.092 0.498 RESID 76 (Y): C 175.280 175.280 176.283 -1.003 RESID 76 (Y): CA 57.920 57.920 60.784 -2.864 RESID 76 (Y): CB 39.080 39.080 38.639 0.441 RESID 76 (Y): H 8.060 8.060 8.572 -0.512 RESID 77 (D): N 122.130 122.130 117.385 4.745 RESID 77 (D): HA 4.630 4.630 4.374 0.256 RESID 77 (D): C 174.820 174.820 174.655 0.165 RESID 77 (D): CA 54.300 54.300 54.582 -0.282 RESID 77 (D): CB 41.200 41.200 40.938 0.262 RESID 77 (D): H 8.310 8.310 8.000 0.310 N HA C CA CB H RESID 59 (P): ----- 0.196 0.376 -0.591 0.282 ----- RESID 60 (L): 2.043 0.239 -0.275 -1.238 0.058 0.613 RESID 61 (E): 1.011 -0.041 -0.355 -0.174 0.299 -0.357 RESID 62 (E): -0.707 0.109 -0.631 -2.120 0.904 -0.409 RESID 63 (Y): 0.636 0.117 1.031 -0.547 0.273 0.528 RESID 64 (C): -1.940 0.224 0.067 -5.729 11.030 0.793 RESID 65 (K): 1.374 0.006 -0.053 -0.061 -0.120 0.196 RESID 66 (D): -1.975 0.157 -1.073 -0.901 0.325 -0.769 RESID 67 (N): -0.908 -0.098 ----- 0.719 0.638 -1.057 RESID 68 (P): ----- -0.072 0.355 -0.223 0.200 ----- RESID 69 (E): 2.940 0.069 0.431 -1.434 -1.360 0.385 RESID 70 (T): 2.228 0.287 2.077 -1.822 1.557 -0.487 RESID 71 (N): 3.826 -0.002 1.408 0.359 0.189 0.730 RESID 72 (E): 1.393 -0.208 0.372 2.243 -1.373 1.717 RESID 73 (C): -0.703 0.350 -0.334 -4.421 13.325 -0.590 RESID 74 (R): 2.175 0.046 0.620 0.296 -1.562 -0.532 RESID 75 (T): 1.115 -0.229 0.861 0.561 -0.643 0.551 RESID 76 (Y): -0.249 0.498 -1.003 -2.864 0.441 -0.512 RESID 77 (D): 4.745 0.256 0.165 -0.282 0.262 0.310 DATA CS_STAT_INFO N RMS: 2.063 ppm Count: 18 Average Difference: -0.998 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 20 Average Difference: -0.101 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 18 Average Difference: -0.224 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 2.014 ppm Count: 20 Average Difference: 0.971 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 3.939 ppm Count: 20 Average Difference: -1.253 +/- 3.831 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 18 Average Difference: -0.079 +/- 0.706 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.302 1.278 RESID 58 (D): HA 4.970 4.970 4.830 0.140 RESID 58 (D): CA 52.040 52.040 53.062 -1.022 RESID 58 (D): CB 41.840 41.840 41.339 0.501 RESID 58 (D): H 8.600 8.600 8.503 0.097 RESID 59 (P): HA 4.440 4.440 4.320 0.120 RESID 59 (P): C 178.090 178.090 177.870 0.220 RESID 59 (P): CA 64.130 64.130 65.020 -0.890 RESID 59 (P): CB 32.210 32.210 31.924 0.286 RESID 60 (L): N 120.900 120.900 118.184 2.716 RESID 60 (L): HA 4.340 4.340 4.029 0.311 RESID 60 (L): C 177.750 177.750 178.113 -0.363 RESID 60 (L): CA 56.150 56.150 58.045 -1.895 RESID 60 (L): CB 41.680 41.680 42.181 -0.501 RESID 60 (L): H 8.430 8.430 7.611 0.819 RESID 61 (E): N 120.390 120.390 119.597 0.793 RESID 61 (E): HA 3.910 3.910 4.012 -0.102 RESID 61 (E): C 178.630 178.630 179.091 -0.461 RESID 61 (E): CA 59.450 59.450 59.173 0.277 RESID 61 (E): CB 29.660 29.660 29.324 0.336 RESID 61 (E): H 7.960 7.960 7.904 0.056 RESID 62 (E): N 118.100 118.100 118.476 -0.376 RESID 62 (E): HA 4.120 4.120 4.048 0.072 RESID 62 (E): C 178.320 178.320 178.923 -0.603 RESID 62 (E): CA 56.650 56.650 59.133 -2.483 RESID 62 (E): CB 29.580 29.580 29.503 0.077 RESID 62 (E): H 8.150 8.150 7.802 0.348 RESID 63 (Y): N 120.940 120.940 120.819 0.121 RESID 63 (Y): HA 4.290 4.290 4.202 0.088 RESID 63 (Y): C 178.780 178.780 177.907 0.873 RESID 63 (Y): CA 61.510 61.510 61.756 -0.246 RESID 63 (Y): CB 38.590 38.590 38.175 0.415 RESID 63 (Y): H 8.080 8.080 7.621 0.459 RESID 64 (C): N 116.400 116.400 116.271 0.129 RESID 64 (C): HA 4.540 4.540 4.393 0.147 RESID 64 (C): C 176.760 176.760 177.326 -0.566 RESID 64 (C): CA 55.230 55.230 61.934 -6.704 RESID 64 (C): CB 36.570 36.570 25.320 11.250 RESID 64 (C): H 8.810 8.810 8.140 0.670 RESID 65 (K): N 121.420 121.420 120.297 1.123 RESID 65 (K): HA 4.070 4.070 4.173 -0.103 RESID 65 (K): C 177.870 177.870 177.307 0.563 RESID 65 (K): CA 59.050 59.050 58.889 0.161 RESID 65 (K): CB 32.000 32.000 32.358 -0.358 RESID 65 (K): H 7.700 7.700 7.478 0.222 RESID 66 (D): N 116.020 116.020 118.308 -2.288 RESID 66 (D): HA 4.680 4.680 4.748 -0.068 RESID 66 (D): C 175.740 175.740 176.117 -0.377 RESID 66 (D): CA 54.990 54.990 54.367 0.624 RESID 66 (D): CB 41.970 41.970 41.739 0.231 RESID 66 (D): H 7.180 7.180 8.177 -0.997 RESID 67 (N): N 117.170 117.170 119.831 -2.661 RESID 67 (N): HA 5.120 5.120 5.082 0.038 RESID 67 (N): CA 51.600 51.600 51.224 0.376 RESID 67 (N): CB 39.850 39.850 39.263 0.587 RESID 67 (N): H 7.510 7.510 8.384 -0.874 RESID 68 (P): HA 4.400 4.400 4.148 0.252 RESID 68 (P): C 177.710 177.710 177.245 0.465 RESID 68 (P): CA 65.240 65.240 65.669 -0.429 RESID 68 (P): CB 32.230 32.230 31.644 0.586 RESID 69 (E): N 117.090 117.090 114.367 2.723 RESID 69 (E): HA 4.390 4.390 4.326 0.064 RESID 69 (E): C 177.110 177.110 176.510 0.600 RESID 69 (E): CA 56.130 56.130 58.384 -2.254 RESID 69 (E): CB 28.850 28.850 30.173 -1.323 RESID 69 (E): H 8.740 8.740 8.649 0.091 RESID 70 (T): N 111.550 111.550 110.619 0.931 RESID 70 (T): HA 4.530 4.530 4.454 0.076 RESID 70 (T): C 176.260 176.260 175.291 0.969 RESID 70 (T): CA 61.400 61.400 63.115 -1.715 RESID 70 (T): CB 70.900 70.900 69.103 1.797 RESID 70 (T): H 7.350 7.350 7.865 -0.515 RESID 71 (N): N 122.700 122.700 121.117 1.583 RESID 71 (N): HA 4.380 4.380 4.903 -0.523 RESID 71 (N): C 177.720 177.720 176.894 0.826 RESID 71 (N): CA 56.760 56.760 54.693 2.067 RESID 71 (N): CB 38.330 38.330 39.357 -1.027 RESID 71 (N): H 9.140 9.140 8.984 0.156 RESID 72 (E): N 118.080 118.080 117.318 0.762 RESID 72 (E): HA 4.230 4.230 4.631 -0.401 RESID 72 (E): C 176.810 176.810 177.318 -0.508 RESID 72 (E): CA 58.660 58.660 56.906 1.754 RESID 72 (E): CB 28.820 28.820 29.491 -0.671 RESID 72 (E): H 9.800 9.800 7.913 1.887 RESID 73 (C): N 117.020 117.020 117.026 -0.006 RESID 73 (C): HA 4.840 4.840 4.244 0.596 RESID 73 (C): C 175.280 175.280 176.151 -0.871 RESID 73 (C): CA 55.370 55.370 60.212 -4.842 RESID 73 (C): CB 39.610 39.610 26.295 13.315 RESID 73 (C): H 7.690 7.690 8.503 -0.813 RESID 74 (R): N 121.930 121.930 117.999 3.931 RESID 74 (R): HA 4.400 4.400 4.312 0.088 RESID 74 (R): C 176.500 176.500 177.111 -0.611 RESID 74 (R): CA 57.120 57.120 57.973 -0.853 RESID 74 (R): CB 30.760 30.760 29.790 0.970 RESID 74 (R): H 7.790 7.790 8.137 -0.347 RESID 75 (T): N 113.200 113.200 115.076 -1.876 RESID 75 (T): HA 4.340 4.340 4.176 0.164 RESID 75 (T): C 174.100 174.100 175.042 -0.942 RESID 75 (T): CA 61.720 61.720 64.219 -2.499 RESID 75 (T): CB 69.700 69.700 68.894 0.806 RESID 75 (T): H 8.100 8.100 7.355 0.745 RESID 76 (Y): N 121.920 121.920 121.231 0.689 RESID 76 (Y): HA 4.590 4.590 4.351 0.239 RESID 76 (Y): C 175.280 175.280 174.639 0.641 RESID 76 (Y): CA 57.920 57.920 58.729 -0.809 RESID 76 (Y): CB 39.080 39.080 39.439 -0.359 RESID 76 (Y): H 8.060 8.060 8.131 -0.071 RESID 77 (D): N 122.130 122.130 117.643 4.487 RESID 77 (D): HA 4.630 4.630 4.720 -0.090 RESID 77 (D): C 174.820 174.820 174.638 0.182 RESID 77 (D): CA 54.300 54.300 53.782 0.518 RESID 77 (D): CB 41.200 41.200 43.285 -2.084 RESID 77 (D): H 8.310 8.310 8.257 0.053 N HA C CA CB H RESID 59 (P): ----- 0.120 0.220 -0.890 0.286 ----- RESID 60 (L): 2.716 0.311 -0.363 -1.895 -0.501 0.819 RESID 61 (E): 0.793 -0.102 -0.461 0.277 0.336 0.056 RESID 62 (E): -0.376 0.072 -0.603 -2.483 0.077 0.348 RESID 63 (Y): 0.121 0.088 0.873 -0.246 0.415 0.459 RESID 64 (C): 0.129 0.147 -0.566 -6.704 11.250 0.670 RESID 65 (K): 1.123 -0.103 0.563 0.161 -0.358 0.222 RESID 66 (D): -2.288 -0.068 -0.377 0.624 0.231 -0.997 RESID 67 (N): -2.661 0.038 ----- 0.376 0.587 -0.874 RESID 68 (P): ----- 0.252 0.465 -0.429 0.586 ----- RESID 69 (E): 2.723 0.064 0.600 -2.254 -1.323 0.091 RESID 70 (T): 0.931 0.076 0.969 -1.715 1.797 -0.515 RESID 71 (N): 1.583 -0.523 0.826 2.067 -1.027 0.156 RESID 72 (E): 0.762 -0.401 -0.508 1.754 -0.671 1.887 RESID 73 (C): -0.006 0.596 -0.871 -4.842 13.315 -0.813 RESID 74 (R): 3.931 0.088 -0.611 -0.853 0.970 -0.347 RESID 75 (T): -1.876 0.164 -0.942 -2.499 0.806 0.745 RESID 76 (Y): 0.689 0.239 0.641 -0.809 -0.359 -0.071 RESID 77 (D): 4.487 -0.090 0.182 0.518 -2.084 0.053 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 18 Average Difference: -0.781 +/- 1.930 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 20 Average Difference: -0.055 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.633 ppm Count: 18 Average Difference: -0.002 +/- 0.652 ppm DATA CS_STAT_INFO CA RMS: 2.282 ppm Count: 20 Average Difference: 1.043 +/- 2.082 ppm DATA CS_STAT_INFO CB RMS: 3.988 ppm Count: 20 Average Difference: -1.242 +/- 3.889 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 18 Average Difference: -0.110 +/- 0.697 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.521 1.059 RESID 58 (D): HA 4.970 4.970 4.800 0.170 RESID 58 (D): CA 52.040 52.040 53.187 -1.147 RESID 58 (D): CB 41.840 41.840 41.370 0.470 RESID 58 (D): H 8.600 8.600 8.298 0.302 RESID 59 (P): HA 4.440 4.440 4.296 0.144 RESID 59 (P): C 178.090 178.090 177.821 0.269 RESID 59 (P): CA 64.130 64.130 64.786 -0.656 RESID 59 (P): CB 32.210 32.210 31.680 0.530 RESID 60 (L): N 120.900 120.900 116.231 4.669 RESID 60 (L): HA 4.340 4.340 4.000 0.340 RESID 60 (L): C 177.750 177.750 178.715 -0.965 RESID 60 (L): CA 56.150 56.150 58.029 -1.879 RESID 60 (L): CB 41.680 41.680 41.080 0.601 RESID 60 (L): H 8.430 8.430 7.584 0.846 RESID 61 (E): N 120.390 120.390 119.954 0.436 RESID 61 (E): HA 3.910 3.910 3.927 -0.017 RESID 61 (E): C 178.630 178.630 178.732 -0.102 RESID 61 (E): CA 59.450 59.450 59.620 -0.169 RESID 61 (E): CB 29.660 29.660 29.639 0.021 RESID 61 (E): H 7.960 7.960 8.125 -0.165 RESID 62 (E): N 118.100 118.100 119.482 -1.382 RESID 62 (E): HA 4.120 4.120 4.022 0.098 RESID 62 (E): C 178.320 178.320 179.157 -0.837 RESID 62 (E): CA 56.650 56.650 59.121 -2.471 RESID 62 (E): CB 29.580 29.580 29.533 0.047 RESID 62 (E): H 8.150 8.150 8.122 0.028 RESID 63 (Y): N 120.940 120.940 120.725 0.215 RESID 63 (Y): HA 4.290 4.290 4.171 0.119 RESID 63 (Y): C 178.780 178.780 177.915 0.865 RESID 63 (Y): CA 61.510 61.510 61.779 -0.269 RESID 63 (Y): CB 38.590 38.590 38.195 0.395 RESID 63 (Y): H 8.080 8.080 7.965 0.115 RESID 64 (C): N 116.400 116.400 116.382 0.018 RESID 64 (C): HA 4.540 4.540 4.360 0.180 RESID 64 (C): C 176.760 176.760 177.434 -0.674 RESID 64 (C): CA 55.230 55.230 62.003 -6.773 RESID 64 (C): CB 36.570 36.570 25.373 11.197 RESID 64 (C): H 8.810 8.810 8.068 0.742 RESID 65 (K): N 121.420 121.420 120.092 1.328 RESID 65 (K): HA 4.070 4.070 4.176 -0.106 RESID 65 (K): C 177.870 177.870 177.222 0.648 RESID 65 (K): CA 59.050 59.050 58.870 0.180 RESID 65 (K): CB 32.000 32.000 32.525 -0.525 RESID 65 (K): H 7.700 7.700 7.556 0.144 RESID 66 (D): N 116.020 116.020 117.753 -1.733 RESID 66 (D): HA 4.680 4.680 4.729 -0.049 RESID 66 (D): C 175.740 175.740 176.026 -0.286 RESID 66 (D): CA 54.990 54.990 54.284 0.706 RESID 66 (D): CB 41.970 41.970 41.911 0.059 RESID 66 (D): H 7.180 7.180 8.168 -0.988 RESID 67 (N): N 117.170 117.170 119.748 -2.578 RESID 67 (N): HA 5.120 5.120 5.067 0.053 RESID 67 (N): CA 51.600 51.600 51.189 0.411 RESID 67 (N): CB 39.850 39.850 39.247 0.603 RESID 67 (N): H 7.510 7.510 8.353 -0.843 RESID 68 (P): HA 4.400 4.400 4.157 0.243 RESID 68 (P): C 177.710 177.710 176.896 0.814 RESID 68 (P): CA 65.240 65.240 65.611 -0.371 RESID 68 (P): CB 32.230 32.230 31.629 0.601 RESID 69 (E): N 117.090 117.090 114.290 2.800 RESID 69 (E): HA 4.390 4.390 4.344 0.046 RESID 69 (E): C 177.110 177.110 176.643 0.467 RESID 69 (E): CA 56.130 56.130 58.298 -2.168 RESID 69 (E): CB 28.850 28.850 29.770 -0.920 RESID 69 (E): H 8.740 8.740 8.660 0.080 RESID 70 (T): N 111.550 111.550 110.807 0.743 RESID 70 (T): HA 4.530 4.530 4.378 0.152 RESID 70 (T): C 176.260 176.260 175.195 1.065 RESID 70 (T): CA 61.400 61.400 63.455 -2.055 RESID 70 (T): CB 70.900 70.900 68.979 1.921 RESID 70 (T): H 7.350 7.350 7.828 -0.478 RESID 71 (N): N 122.700 122.700 120.905 1.795 RESID 71 (N): HA 4.380 4.380 4.884 -0.504 RESID 71 (N): C 177.720 177.720 176.750 0.970 RESID 71 (N): CA 56.760 56.760 54.563 2.197 RESID 71 (N): CB 38.330 38.330 39.284 -0.954 RESID 71 (N): H 9.140 9.140 8.924 0.216 RESID 72 (E): N 118.080 118.080 117.527 0.553 RESID 72 (E): HA 4.230 4.230 4.507 -0.277 RESID 72 (E): C 176.810 176.810 177.642 -0.832 RESID 72 (E): CA 58.660 58.660 57.209 1.451 RESID 72 (E): CB 28.820 28.820 29.352 -0.532 RESID 72 (E): H 9.800 9.800 7.884 1.916 RESID 73 (C): N 117.020 117.020 117.384 -0.364 RESID 73 (C): HA 4.840 4.840 4.290 0.550 RESID 73 (C): C 175.280 175.280 176.476 -1.196 RESID 73 (C): CA 55.370 55.370 60.207 -4.837 RESID 73 (C): CB 39.610 39.610 25.871 13.739 RESID 73 (C): H 7.690 7.690 8.524 -0.834 RESID 74 (R): N 121.930 121.930 120.017 1.913 RESID 74 (R): HA 4.400 4.400 4.076 0.324 RESID 74 (R): C 176.500 176.500 177.807 -1.307 RESID 74 (R): CA 57.120 57.120 58.794 -1.674 RESID 74 (R): CB 30.760 30.760 29.391 1.369 RESID 74 (R): H 7.790 7.790 8.506 -0.716 RESID 75 (T): N 113.200 113.200 111.575 1.625 RESID 75 (T): HA 4.340 4.340 4.380 -0.040 RESID 75 (T): C 174.100 174.100 175.192 -1.092 RESID 75 (T): CA 61.720 61.720 63.895 -2.175 RESID 75 (T): CB 69.700 69.700 69.330 0.370 RESID 75 (T): H 8.100 8.100 8.156 -0.056 RESID 76 (Y): N 121.920 121.920 122.146 -0.226 RESID 76 (Y): HA 4.590 4.590 4.267 0.323 RESID 76 (Y): C 175.280 175.280 176.438 -1.158 RESID 76 (Y): CA 57.920 57.920 60.892 -2.973 RESID 76 (Y): CB 39.080 39.080 39.013 0.067 RESID 76 (Y): H 8.060 8.060 7.591 0.469 RESID 77 (D): N 122.130 122.130 119.847 2.283 RESID 77 (D): HA 4.630 4.630 4.552 0.078 RESID 77 (D): C 174.820 174.820 174.681 0.139 RESID 77 (D): CA 54.300 54.300 56.122 -1.822 RESID 77 (D): CB 41.200 41.200 41.422 -0.222 RESID 77 (D): H 8.310 8.310 8.095 0.215 N HA C CA CB H RESID 59 (P): ----- 0.144 0.269 -0.656 0.530 ----- RESID 60 (L): 4.669 0.340 -0.965 -1.879 0.601 0.846 RESID 61 (E): 0.436 -0.017 -0.102 -0.169 0.021 -0.165 RESID 62 (E): -1.382 0.098 -0.837 -2.471 0.047 0.028 RESID 63 (Y): 0.215 0.119 0.865 -0.269 0.395 0.115 RESID 64 (C): 0.018 0.180 -0.674 -6.773 11.197 0.742 RESID 65 (K): 1.328 -0.106 0.648 0.180 -0.525 0.144 RESID 66 (D): -1.733 -0.049 -0.286 0.706 0.059 -0.988 RESID 67 (N): -2.578 0.053 ----- 0.411 0.603 -0.843 RESID 68 (P): ----- 0.243 0.814 -0.371 0.601 ----- RESID 69 (E): 2.800 0.046 0.467 -2.168 -0.920 0.080 RESID 70 (T): 0.743 0.152 1.065 -2.055 1.921 -0.478 RESID 71 (N): 1.795 -0.504 0.970 2.197 -0.954 0.216 RESID 72 (E): 0.553 -0.277 -0.832 1.451 -0.532 1.916 RESID 73 (C): -0.364 0.550 -1.196 -4.837 13.739 -0.834 RESID 74 (R): 1.913 0.324 -1.307 -1.674 1.369 -0.716 RESID 75 (T): 1.625 -0.040 -1.092 -2.175 0.370 -0.056 RESID 76 (Y): -0.226 0.323 -1.158 -2.973 0.067 0.469 RESID 77 (D): 2.283 0.078 0.139 -1.822 -0.222 0.215 DATA CS_STAT_INFO N RMS: 1.827 ppm Count: 18 Average Difference: -0.731 +/- 1.723 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 20 Average Difference: -0.091 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 18 Average Difference: 0.178 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 20 Average Difference: 1.325 +/- 2.078 ppm DATA CS_STAT_INFO CB RMS: 4.025 ppm Count: 20 Average Difference: -1.442 +/- 3.855 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 18 Average Difference: -0.055 +/- 0.706 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.370 1.210 RESID 58 (D): HA 4.970 4.970 4.799 0.171 RESID 58 (D): CA 52.040 52.040 53.350 -1.310 RESID 58 (D): CB 41.840 41.840 41.427 0.413 RESID 58 (D): H 8.600 8.600 8.287 0.313 RESID 59 (P): HA 4.440 4.440 4.287 0.153 RESID 59 (P): C 178.090 178.090 177.636 0.454 RESID 59 (P): CA 64.130 64.130 64.811 -0.681 RESID 59 (P): CB 32.210 32.210 31.640 0.570 RESID 60 (L): N 120.900 120.900 114.973 5.927 RESID 60 (L): HA 4.340 4.340 4.200 0.140 RESID 60 (L): C 177.750 177.750 178.452 -0.702 RESID 60 (L): CA 56.150 56.150 57.471 -1.321 RESID 60 (L): CB 41.680 41.680 41.074 0.606 RESID 60 (L): H 8.430 8.430 7.507 0.923 RESID 61 (E): N 120.390 120.390 120.874 -0.484 RESID 61 (E): HA 3.910 3.910 3.882 0.028 RESID 61 (E): C 178.630 178.630 178.818 -0.188 RESID 61 (E): CA 59.450 59.450 60.193 -0.743 RESID 61 (E): CB 29.660 29.660 29.595 0.065 RESID 61 (E): H 7.960 7.960 8.499 -0.539 RESID 62 (E): N 118.100 118.100 118.653 -0.553 RESID 62 (E): HA 4.120 4.120 4.057 0.063 RESID 62 (E): C 178.320 178.320 179.131 -0.811 RESID 62 (E): CA 56.650 56.650 58.962 -2.312 RESID 62 (E): CB 29.580 29.580 29.400 0.180 RESID 62 (E): H 8.150 8.150 8.420 -0.270 RESID 63 (Y): N 120.940 120.940 120.494 0.446 RESID 63 (Y): HA 4.290 4.290 4.174 0.116 RESID 63 (Y): C 178.780 178.780 177.906 0.874 RESID 63 (Y): CA 61.510 61.510 61.895 -0.385 RESID 63 (Y): CB 38.590 38.590 38.051 0.539 RESID 63 (Y): H 8.080 8.080 7.618 0.462 RESID 64 (C): N 116.400 116.400 116.700 -0.300 RESID 64 (C): HA 4.540 4.540 4.088 0.452 RESID 64 (C): C 176.760 176.760 176.372 0.388 RESID 64 (C): CA 55.230 55.230 62.725 -7.495 RESID 64 (C): CB 36.570 36.570 25.755 10.815 RESID 64 (C): H 8.810 8.810 8.006 0.804 RESID 65 (K): N 121.420 121.420 118.431 2.989 RESID 65 (K): HA 4.070 4.070 4.176 -0.106 RESID 65 (K): C 177.870 177.870 177.656 0.214 RESID 65 (K): CA 59.050 59.050 58.739 0.311 RESID 65 (K): CB 32.000 32.000 32.201 -0.201 RESID 65 (K): H 7.700 7.700 7.427 0.273 RESID 66 (D): N 116.020 116.020 118.829 -2.809 RESID 66 (D): HA 4.680 4.680 4.564 0.116 RESID 66 (D): C 175.740 175.740 176.545 -0.805 RESID 66 (D): CA 54.990 54.990 55.570 -0.580 RESID 66 (D): CB 41.970 41.970 41.981 -0.011 RESID 66 (D): H 7.180 7.180 8.123 -0.943 RESID 67 (N): N 117.170 117.170 118.030 -0.860 RESID 67 (N): HA 5.120 5.120 5.091 0.029 RESID 67 (N): CA 51.600 51.600 51.262 0.338 RESID 67 (N): CB 39.850 39.850 39.213 0.637 RESID 67 (N): H 7.510 7.510 8.440 -0.930 RESID 68 (P): HA 4.400 4.400 4.333 0.067 RESID 68 (P): C 177.710 177.710 177.046 0.664 RESID 68 (P): CA 65.240 65.240 64.293 0.947 RESID 68 (P): CB 32.230 32.230 31.991 0.239 RESID 69 (E): N 117.090 117.090 118.035 -0.945 RESID 69 (E): HA 4.390 4.390 4.198 0.192 RESID 69 (E): C 177.110 177.110 177.373 -0.263 RESID 69 (E): CA 56.130 56.130 58.603 -2.473 RESID 69 (E): CB 28.850 28.850 29.929 -1.079 RESID 69 (E): H 8.740 8.740 8.212 0.528 RESID 70 (T): N 111.550 111.550 110.361 1.189 RESID 70 (T): HA 4.530 4.530 4.478 0.052 RESID 70 (T): C 176.260 176.260 174.827 1.433 RESID 70 (T): CA 61.400 61.400 63.369 -1.969 RESID 70 (T): CB 70.900 70.900 70.650 0.250 RESID 70 (T): H 7.350 7.350 7.666 -0.316 RESID 71 (N): N 122.700 122.700 120.930 1.770 RESID 71 (N): HA 4.380 4.380 4.467 -0.087 RESID 71 (N): C 177.720 177.720 176.035 1.685 RESID 71 (N): CA 56.760 56.760 55.101 1.659 RESID 71 (N): CB 38.330 38.330 38.783 -0.453 RESID 71 (N): H 9.140 9.140 8.098 1.042 RESID 72 (E): N 118.080 118.080 117.665 0.415 RESID 72 (E): HA 4.230 4.230 4.251 -0.021 RESID 72 (E): C 176.810 176.810 178.252 -1.442 RESID 72 (E): CA 58.660 58.660 56.804 1.856 RESID 72 (E): CB 28.820 28.820 28.726 0.094 RESID 72 (E): H 9.800 9.800 8.146 1.654 RESID 73 (C): N 117.020 117.020 118.802 -1.782 RESID 73 (C): HA 4.840 4.840 4.374 0.466 RESID 73 (C): C 175.280 175.280 175.425 -0.145 RESID 73 (C): CA 55.370 55.370 58.386 -3.016 RESID 73 (C): CB 39.610 39.610 25.010 14.600 RESID 73 (C): H 7.690 7.690 8.091 -0.401 RESID 74 (R): N 121.930 121.930 121.306 0.624 RESID 74 (R): HA 4.400 4.400 4.348 0.052 RESID 74 (R): C 176.500 176.500 177.167 -0.667 RESID 74 (R): CA 57.120 57.120 57.338 -0.218 RESID 74 (R): CB 30.760 30.760 30.942 -0.182 RESID 74 (R): H 7.790 7.790 8.843 -1.053 RESID 75 (T): N 113.200 113.200 113.294 -0.094 RESID 75 (T): HA 4.340 4.340 3.864 0.476 RESID 75 (T): C 174.100 174.100 174.943 -0.843 RESID 75 (T): CA 61.720 61.720 66.615 -4.895 RESID 75 (T): CB 69.700 69.700 67.170 2.530 RESID 75 (T): H 8.100 8.100 7.675 0.425 RESID 76 (Y): N 121.920 121.920 122.019 -0.099 RESID 76 (Y): HA 4.590 4.590 4.270 0.320 RESID 76 (Y): C 175.280 175.280 176.744 -1.464 RESID 76 (Y): CA 57.920 57.920 60.408 -2.488 RESID 76 (Y): CB 39.080 39.080 38.729 0.351 RESID 76 (Y): H 8.060 8.060 8.128 -0.068 RESID 77 (D): N 122.130 122.130 118.738 3.392 RESID 77 (D): HA 4.630 4.630 4.656 -0.026 RESID 77 (D): C 174.820 174.820 175.013 -0.193 RESID 77 (D): CA 54.300 54.300 55.604 -1.304 RESID 77 (D): CB 41.200 41.200 41.436 -0.236 RESID 77 (D): H 8.310 8.310 8.581 -0.271 N HA C CA CB H RESID 59 (P): ----- 0.153 0.454 -0.681 0.570 ----- RESID 60 (L): 5.927 0.140 -0.702 -1.321 0.606 0.923 RESID 61 (E): -0.484 0.028 -0.188 -0.743 0.065 -0.539 RESID 62 (E): -0.553 0.063 -0.811 -2.312 0.180 -0.270 RESID 63 (Y): 0.446 0.116 0.874 -0.385 0.539 0.462 RESID 64 (C): -0.300 0.452 0.388 -7.495 10.815 0.804 RESID 65 (K): 2.989 -0.106 0.214 0.311 -0.201 0.273 RESID 66 (D): -2.809 0.116 -0.805 -0.580 -0.011 -0.943 RESID 67 (N): -0.860 0.029 ----- 0.338 0.637 -0.930 RESID 68 (P): ----- 0.067 0.664 0.947 0.239 ----- RESID 69 (E): -0.945 0.192 -0.263 -2.473 -1.079 0.528 RESID 70 (T): 1.189 0.052 1.433 -1.969 0.250 -0.316 RESID 71 (N): 1.770 -0.087 1.685 1.659 -0.453 1.042 RESID 72 (E): 0.415 -0.021 -1.442 1.856 0.094 1.654 RESID 73 (C): -1.782 0.466 -0.145 -3.016 14.600 -0.401 RESID 74 (R): 0.624 0.052 -0.667 -0.218 -0.182 -1.053 RESID 75 (T): -0.094 0.476 -0.843 -4.895 2.530 0.425 RESID 76 (Y): -0.099 0.320 -1.464 -2.488 0.351 -0.068 RESID 77 (D): 3.392 -0.026 -0.193 -1.304 -0.236 -0.271 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 18 Average Difference: -0.558 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 20 Average Difference: -0.133 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 18 Average Difference: 0.101 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 2.498 ppm Count: 20 Average Difference: 1.304 +/- 2.186 ppm DATA CS_STAT_INFO CB RMS: 4.122 ppm Count: 20 Average Difference: -1.486 +/- 3.945 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 18 Average Difference: -0.091 +/- 0.751 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.467 1.113 RESID 58 (D): HA 4.970 4.970 4.741 0.229 RESID 58 (D): CA 52.040 52.040 53.419 -1.379 RESID 58 (D): CB 41.840 41.840 41.472 0.368 RESID 58 (D): H 8.600 8.600 8.256 0.344 RESID 59 (P): HA 4.440 4.440 4.220 0.220 RESID 59 (P): C 178.090 178.090 177.801 0.289 RESID 59 (P): CA 64.130 64.130 64.689 -0.559 RESID 59 (P): CB 32.210 32.210 31.809 0.401 RESID 60 (L): N 120.900 120.900 119.768 1.132 RESID 60 (L): HA 4.340 4.340 3.885 0.455 RESID 60 (L): C 177.750 177.750 178.441 -0.691 RESID 60 (L): CA 56.150 56.150 57.797 -1.647 RESID 60 (L): CB 41.680 41.680 41.573 0.107 RESID 60 (L): H 8.430 8.430 7.677 0.753 RESID 61 (E): N 120.390 120.390 118.851 1.539 RESID 61 (E): HA 3.910 3.910 3.891 0.019 RESID 61 (E): C 178.630 178.630 178.938 -0.308 RESID 61 (E): CA 59.450 59.450 59.957 -0.507 RESID 61 (E): CB 29.660 29.660 29.570 0.090 RESID 61 (E): H 7.960 7.960 8.013 -0.053 RESID 62 (E): N 118.100 118.100 119.289 -1.189 RESID 62 (E): HA 4.120 4.120 4.078 0.042 RESID 62 (E): C 178.320 178.320 179.130 -0.810 RESID 62 (E): CA 56.650 56.650 58.865 -2.215 RESID 62 (E): CB 29.580 29.580 29.476 0.104 RESID 62 (E): H 8.150 8.150 8.365 -0.215 RESID 63 (Y): N 120.940 120.940 120.871 0.069 RESID 63 (Y): HA 4.290 4.290 4.155 0.135 RESID 63 (Y): C 178.780 178.780 178.063 0.717 RESID 63 (Y): CA 61.510 61.510 61.536 -0.026 RESID 63 (Y): CB 38.590 38.590 38.023 0.567 RESID 63 (Y): H 8.080 8.080 8.266 -0.186 RESID 64 (C): N 116.400 116.400 116.776 -0.376 RESID 64 (C): HA 4.540 4.540 4.571 -0.031 RESID 64 (C): C 176.760 176.760 177.120 -0.360 RESID 64 (C): CA 55.230 55.230 61.638 -6.408 RESID 64 (C): CB 36.570 36.570 25.642 10.928 RESID 64 (C): H 8.810 8.810 8.065 0.745 RESID 65 (K): N 121.420 121.420 120.535 0.885 RESID 65 (K): HA 4.070 4.070 4.052 0.018 RESID 65 (K): C 177.870 177.870 177.627 0.243 RESID 65 (K): CA 59.050 59.050 59.083 -0.033 RESID 65 (K): CB 32.000 32.000 32.206 -0.206 RESID 65 (K): H 7.700 7.700 7.475 0.225 RESID 66 (D): N 116.020 116.020 117.453 -1.433 RESID 66 (D): HA 4.680 4.680 4.573 0.107 RESID 66 (D): C 175.740 175.740 176.774 -1.034 RESID 66 (D): CA 54.990 54.990 56.006 -1.016 RESID 66 (D): CB 41.970 41.970 42.067 -0.097 RESID 66 (D): H 7.180 7.180 8.027 -0.847 RESID 67 (N): N 117.170 117.170 118.035 -0.865 RESID 67 (N): HA 5.120 5.120 5.147 -0.027 RESID 67 (N): CA 51.600 51.600 51.249 0.350 RESID 67 (N): CB 39.850 39.850 39.232 0.618 RESID 67 (N): H 7.510 7.510 8.643 -1.133 RESID 68 (P): HA 4.400 4.400 4.615 -0.215 RESID 68 (P): C 177.710 177.710 176.608 1.102 RESID 68 (P): CA 65.240 65.240 64.241 0.999 RESID 68 (P): CB 32.230 32.230 31.846 0.384 RESID 69 (E): N 117.090 117.090 118.455 -1.365 RESID 69 (E): HA 4.390 4.390 4.352 0.038 RESID 69 (E): C 177.110 177.110 176.549 0.561 RESID 69 (E): CA 56.130 56.130 57.730 -1.600 RESID 69 (E): CB 28.850 28.850 30.329 -1.479 RESID 69 (E): H 8.740 8.740 8.140 0.600 RESID 70 (T): N 111.550 111.550 109.468 2.082 RESID 70 (T): HA 4.530 4.530 4.505 0.025 RESID 70 (T): C 176.260 176.260 174.444 1.816 RESID 70 (T): CA 61.400 61.400 62.192 -0.792 RESID 70 (T): CB 70.900 70.900 69.361 1.539 RESID 70 (T): H 7.350 7.350 7.871 -0.521 RESID 71 (N): N 122.700 122.700 120.133 2.567 RESID 71 (N): HA 4.380 4.380 4.479 -0.099 RESID 71 (N): C 177.720 177.720 176.676 1.044 RESID 71 (N): CA 56.760 56.760 55.943 0.817 RESID 71 (N): CB 38.330 38.330 38.108 0.222 RESID 71 (N): H 9.140 9.140 8.516 0.624 RESID 72 (E): N 118.080 118.080 117.645 0.435 RESID 72 (E): HA 4.230 4.230 4.628 -0.398 RESID 72 (E): C 176.810 176.810 176.645 0.165 RESID 72 (E): CA 58.660 58.660 56.550 2.110 RESID 72 (E): CB 28.820 28.820 30.623 -1.803 RESID 72 (E): H 9.800 9.800 8.295 1.505 RESID 73 (C): N 117.020 117.020 119.360 -2.340 RESID 73 (C): HA 4.840 4.840 4.926 -0.086 RESID 73 (C): C 175.280 175.280 176.115 -0.835 RESID 73 (C): CA 55.370 55.370 58.044 -2.674 RESID 73 (C): CB 39.610 39.610 25.767 13.843 RESID 73 (C): H 7.690 7.690 8.112 -0.422 RESID 74 (R): N 121.930 121.930 121.836 0.094 RESID 74 (R): HA 4.400 4.400 4.177 0.223 RESID 74 (R): C 176.500 176.500 176.594 -0.094 RESID 74 (R): CA 57.120 57.120 57.793 -0.673 RESID 74 (R): CB 30.760 30.760 30.244 0.516 RESID 74 (R): H 7.790 7.790 7.894 -0.104 RESID 75 (T): N 113.200 113.200 114.458 -1.258 RESID 75 (T): HA 4.340 4.340 4.413 -0.073 RESID 75 (T): C 174.100 174.100 174.376 -0.276 RESID 75 (T): CA 61.720 61.720 61.441 0.279 RESID 75 (T): CB 69.700 69.700 69.697 0.003 RESID 75 (T): H 8.100 8.100 7.856 0.244 RESID 76 (Y): N 121.920 121.920 120.059 1.861 RESID 76 (Y): HA 4.590 4.590 4.518 0.072 RESID 76 (Y): C 175.280 175.280 175.834 -0.554 RESID 76 (Y): CA 57.920 57.920 59.854 -1.934 RESID 76 (Y): CB 39.080 39.080 39.444 -0.364 RESID 76 (Y): H 8.060 8.060 8.450 -0.390 RESID 77 (D): N 122.130 122.130 118.934 3.196 RESID 77 (D): HA 4.630 4.630 4.841 -0.211 RESID 77 (D): C 174.820 174.820 174.783 0.037 RESID 77 (D): CA 54.300 54.300 53.608 0.692 RESID 77 (D): CB 41.200 41.200 42.501 -1.301 RESID 77 (D): H 8.310 8.310 8.390 -0.080 N HA C CA CB H RESID 59 (P): ----- 0.220 0.289 -0.559 0.401 ----- RESID 60 (L): 1.132 0.455 -0.691 -1.647 0.107 0.753 RESID 61 (E): 1.539 0.019 -0.308 -0.507 0.090 -0.053 RESID 62 (E): -1.189 0.042 -0.810 -2.215 0.104 -0.215 RESID 63 (Y): 0.069 0.135 0.717 -0.026 0.567 -0.186 RESID 64 (C): -0.376 -0.031 -0.360 -6.408 10.928 0.745 RESID 65 (K): 0.885 0.018 0.243 -0.033 -0.206 0.225 RESID 66 (D): -1.433 0.107 -1.034 -1.016 -0.097 -0.847 RESID 67 (N): -0.865 -0.027 ----- 0.350 0.618 -1.133 RESID 68 (P): ----- -0.215 1.102 0.999 0.384 ----- RESID 69 (E): -1.365 0.038 0.561 -1.600 -1.479 0.600 RESID 70 (T): 2.082 0.025 1.816 -0.792 1.539 -0.521 RESID 71 (N): 2.567 -0.099 1.044 0.817 0.222 0.624 RESID 72 (E): 0.435 -0.398 0.165 2.110 -1.803 1.505 RESID 73 (C): -2.340 -0.086 -0.835 -2.674 13.843 -0.422 RESID 74 (R): 0.094 0.223 -0.094 -0.673 0.516 -0.104 RESID 75 (T): -1.258 -0.073 -0.276 0.279 0.003 0.244 RESID 76 (Y): 1.861 0.072 -0.554 -1.934 -0.364 -0.390 RESID 77 (D): 3.196 -0.211 0.037 0.692 -1.301 -0.080 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 18 Average Difference: -0.341 +/- 1.565 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 20 Average Difference: -0.022 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 18 Average Difference: -0.056 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 1.917 ppm Count: 20 Average Difference: 0.811 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 4.014 ppm Count: 20 Average Difference: -1.222 +/- 3.923 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 18 Average Difference: -0.060 +/- 0.642 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.930 0.650 RESID 58 (D): HA 4.970 4.970 4.849 0.121 RESID 58 (D): CA 52.040 52.040 52.927 -0.887 RESID 58 (D): CB 41.840 41.840 41.502 0.338 RESID 58 (D): H 8.600 8.600 8.388 0.212 RESID 59 (P): HA 4.440 4.440 4.507 -0.067 RESID 59 (P): C 178.090 178.090 177.787 0.303 RESID 59 (P): CA 64.130 64.130 64.669 -0.540 RESID 59 (P): CB 32.210 32.210 31.934 0.276 RESID 60 (L): N 120.900 120.900 117.947 2.953 RESID 60 (L): HA 4.340 4.340 3.956 0.384 RESID 60 (L): C 177.750 177.750 178.841 -1.091 RESID 60 (L): CA 56.150 56.150 57.694 -1.544 RESID 60 (L): CB 41.680 41.680 41.289 0.391 RESID 60 (L): H 8.430 8.430 7.640 0.790 RESID 61 (E): N 120.390 120.390 120.390 0.000 RESID 61 (E): HA 3.910 3.910 3.924 -0.014 RESID 61 (E): C 178.630 178.630 178.995 -0.365 RESID 61 (E): CA 59.450 59.450 59.932 -0.482 RESID 61 (E): CB 29.660 29.660 29.573 0.087 RESID 61 (E): H 7.960 7.960 8.357 -0.397 RESID 62 (E): N 118.100 118.100 119.069 -0.969 RESID 62 (E): HA 4.120 4.120 4.034 0.086 RESID 62 (E): C 178.320 178.320 179.118 -0.798 RESID 62 (E): CA 56.650 56.650 59.466 -2.816 RESID 62 (E): CB 29.580 29.580 29.348 0.233 RESID 62 (E): H 8.150 8.150 8.218 -0.068 RESID 63 (Y): N 120.940 120.940 120.656 0.284 RESID 63 (Y): HA 4.290 4.290 4.187 0.103 RESID 63 (Y): C 178.780 178.780 177.695 1.085 RESID 63 (Y): CA 61.510 61.510 61.770 -0.260 RESID 63 (Y): CB 38.590 38.590 38.290 0.300 RESID 63 (Y): H 8.080 8.080 7.678 0.402 RESID 64 (C): N 116.400 116.400 117.321 -0.921 RESID 64 (C): HA 4.540 4.540 4.424 0.116 RESID 64 (C): C 176.760 176.760 177.605 -0.845 RESID 64 (C): CA 55.230 55.230 61.410 -6.180 RESID 64 (C): CB 36.570 36.570 25.509 11.061 RESID 64 (C): H 8.810 8.810 8.089 0.721 RESID 65 (K): N 121.420 121.420 120.021 1.399 RESID 65 (K): HA 4.070 4.070 4.190 -0.120 RESID 65 (K): C 177.870 177.870 177.304 0.566 RESID 65 (K): CA 59.050 59.050 58.898 0.152 RESID 65 (K): CB 32.000 32.000 32.570 -0.570 RESID 65 (K): H 7.700 7.700 7.479 0.221 RESID 66 (D): N 116.020 116.020 117.696 -1.676 RESID 66 (D): HA 4.680 4.680 4.729 -0.049 RESID 66 (D): C 175.740 175.740 176.093 -0.353 RESID 66 (D): CA 54.990 54.990 54.392 0.598 RESID 66 (D): CB 41.970 41.970 42.076 -0.106 RESID 66 (D): H 7.180 7.180 8.159 -0.979 RESID 67 (N): N 117.170 117.170 119.766 -2.596 RESID 67 (N): HA 5.120 5.120 5.073 0.047 RESID 67 (N): CA 51.600 51.600 51.215 0.385 RESID 67 (N): CB 39.850 39.850 39.221 0.629 RESID 67 (N): H 7.510 7.510 8.385 -0.875 RESID 68 (P): HA 4.400 4.400 4.136 0.264 RESID 68 (P): C 177.710 177.710 177.127 0.583 RESID 68 (P): CA 65.240 65.240 65.554 -0.314 RESID 68 (P): CB 32.230 32.230 31.615 0.615 RESID 69 (E): N 117.090 117.090 113.712 3.378 RESID 69 (E): HA 4.390 4.390 4.440 -0.050 RESID 69 (E): C 177.110 177.110 176.273 0.837 RESID 69 (E): CA 56.130 56.130 58.036 -1.906 RESID 69 (E): CB 28.850 28.850 30.395 -1.544 RESID 69 (E): H 8.740 8.740 8.552 0.188 RESID 70 (T): N 111.550 111.550 110.176 1.374 RESID 70 (T): HA 4.530 4.530 4.455 0.075 RESID 70 (T): C 176.260 176.260 175.048 1.212 RESID 70 (T): CA 61.400 61.400 62.910 -1.510 RESID 70 (T): CB 70.900 70.900 69.094 1.806 RESID 70 (T): H 7.350 7.350 7.780 -0.430 RESID 71 (N): N 122.700 122.700 121.006 1.694 RESID 71 (N): HA 4.380 4.380 4.719 -0.339 RESID 71 (N): C 177.720 177.720 176.691 1.029 RESID 71 (N): CA 56.760 56.760 54.669 2.091 RESID 71 (N): CB 38.330 38.330 39.130 -0.799 RESID 71 (N): H 9.140 9.140 8.973 0.167 RESID 72 (E): N 118.080 118.080 117.302 0.778 RESID 72 (E): HA 4.230 4.230 4.466 -0.236 RESID 72 (E): C 176.810 176.810 177.481 -0.671 RESID 72 (E): CA 58.660 58.660 57.117 1.543 RESID 72 (E): CB 28.820 28.820 29.383 -0.562 RESID 72 (E): H 9.800 9.800 7.763 2.037 RESID 73 (C): N 117.020 117.020 119.700 -2.680 RESID 73 (C): HA 4.840 4.840 4.255 0.585 RESID 73 (C): C 175.280 175.280 176.104 -0.824 RESID 73 (C): CA 55.370 55.370 60.670 -5.300 RESID 73 (C): CB 39.610 39.610 25.627 13.983 RESID 73 (C): H 7.690 7.690 8.484 -0.794 RESID 74 (R): N 121.930 121.930 121.416 0.514 RESID 74 (R): HA 4.400 4.400 4.149 0.251 RESID 74 (R): C 176.500 176.500 176.375 0.125 RESID 74 (R): CA 57.120 57.120 58.402 -1.282 RESID 74 (R): CB 30.760 30.760 30.528 0.232 RESID 74 (R): H 7.790 7.790 8.163 -0.373 RESID 75 (T): N 113.200 113.200 112.386 0.814 RESID 75 (T): HA 4.340 4.340 4.566 -0.226 RESID 75 (T): C 174.100 174.100 173.244 0.856 RESID 75 (T): CA 61.720 61.720 60.528 1.192 RESID 75 (T): CB 69.700 69.700 69.835 -0.135 RESID 75 (T): H 8.100 8.100 7.867 0.233 RESID 76 (Y): N 121.920 121.920 121.503 0.417 RESID 76 (Y): HA 4.590 4.590 4.443 0.147 RESID 76 (Y): C 175.280 175.280 175.285 -0.005 RESID 76 (Y): CA 57.920 57.920 60.505 -2.584 RESID 76 (Y): CB 39.080 39.080 39.565 -0.485 RESID 76 (Y): H 8.060 8.060 8.625 -0.565 RESID 77 (D): N 122.130 122.130 115.914 6.216 RESID 77 (D): HA 4.630 4.630 4.865 -0.235 RESID 77 (D): C 174.820 174.820 175.159 -0.339 RESID 77 (D): CA 54.300 54.300 53.590 0.710 RESID 77 (D): CB 41.200 41.200 41.698 -0.498 RESID 77 (D): H 8.310 8.310 8.018 0.292 N HA C CA CB H RESID 59 (P): ----- -0.067 0.303 -0.540 0.276 ----- RESID 60 (L): 2.953 0.384 -1.091 -1.544 0.391 0.790 RESID 61 (E): 0.000 -0.014 -0.365 -0.482 0.087 -0.397 RESID 62 (E): -0.969 0.086 -0.798 -2.816 0.233 -0.068 RESID 63 (Y): 0.284 0.103 1.085 -0.260 0.300 0.402 RESID 64 (C): -0.921 0.116 -0.845 -6.180 11.061 0.721 RESID 65 (K): 1.399 -0.120 0.566 0.152 -0.570 0.221 RESID 66 (D): -1.676 -0.049 -0.353 0.598 -0.106 -0.979 RESID 67 (N): -2.596 0.047 ----- 0.385 0.629 -0.875 RESID 68 (P): ----- 0.264 0.583 -0.314 0.615 ----- RESID 69 (E): 3.378 -0.050 0.837 -1.906 -1.544 0.188 RESID 70 (T): 1.374 0.075 1.212 -1.510 1.806 -0.430 RESID 71 (N): 1.694 -0.339 1.029 2.091 -0.799 0.167 RESID 72 (E): 0.778 -0.236 -0.671 1.543 -0.562 2.037 RESID 73 (C): -2.680 0.585 -0.824 -5.300 13.983 -0.794 RESID 74 (R): 0.514 0.251 0.125 -1.282 0.232 -0.373 RESID 75 (T): 0.814 -0.226 0.856 1.192 -0.135 0.233 RESID 76 (Y): 0.417 0.147 -0.005 -2.584 -0.485 -0.565 RESID 77 (D): 6.216 -0.235 -0.339 0.710 -0.498 0.292 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 18 Average Difference: -0.646 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 20 Average Difference: -0.042 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.743 ppm Count: 18 Average Difference: -0.073 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 2.253 ppm Count: 20 Average Difference: 0.947 +/- 2.098 ppm DATA CS_STAT_INFO CB RMS: 4.041 ppm Count: 20 Average Difference: -1.263 +/- 3.939 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 18 Average Difference: -0.043 +/- 0.723 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 123.030 0.550 RESID 58 (D): HA 4.970 4.970 4.873 0.097 RESID 58 (D): CA 52.040 52.040 53.009 -0.969 RESID 58 (D): CB 41.840 41.840 41.381 0.459 RESID 58 (D): H 8.600 8.600 8.488 0.112 RESID 59 (P): HA 4.440 4.440 4.246 0.194 RESID 59 (P): C 178.090 178.090 177.919 0.171 RESID 59 (P): CA 64.130 64.130 64.663 -0.533 RESID 59 (P): CB 32.210 32.210 31.850 0.360 RESID 60 (L): N 120.900 120.900 119.218 1.682 RESID 60 (L): HA 4.340 4.340 4.053 0.287 RESID 60 (L): C 177.750 177.750 178.155 -0.405 RESID 60 (L): CA 56.150 56.150 58.251 -2.101 RESID 60 (L): CB 41.680 41.680 41.914 -0.234 RESID 60 (L): H 8.430 8.430 7.660 0.770 RESID 61 (E): N 120.390 120.390 119.246 1.144 RESID 61 (E): HA 3.910 3.910 4.023 -0.113 RESID 61 (E): C 178.630 178.630 179.203 -0.573 RESID 61 (E): CA 59.450 59.450 59.429 0.021 RESID 61 (E): CB 29.660 29.660 29.503 0.157 RESID 61 (E): H 7.960 7.960 7.828 0.132 RESID 62 (E): N 118.100 118.100 118.669 -0.569 RESID 62 (E): HA 4.120 4.120 4.070 0.050 RESID 62 (E): C 178.320 178.320 178.980 -0.660 RESID 62 (E): CA 56.650 56.650 58.976 -2.326 RESID 62 (E): CB 29.580 29.580 29.613 -0.033 RESID 62 (E): H 8.150 8.150 7.752 0.398 RESID 63 (Y): N 120.940 120.940 121.739 -0.799 RESID 63 (Y): HA 4.290 4.290 4.434 -0.144 RESID 63 (Y): C 178.780 178.780 178.139 0.641 RESID 63 (Y): CA 61.510 61.510 61.010 0.500 RESID 63 (Y): CB 38.590 38.590 38.117 0.473 RESID 63 (Y): H 8.080 8.080 7.645 0.435 RESID 64 (C): N 116.400 116.400 116.578 -0.178 RESID 64 (C): HA 4.540 4.540 4.219 0.321 RESID 64 (C): C 176.760 176.760 177.179 -0.419 RESID 64 (C): CA 55.230 55.230 62.165 -6.935 RESID 64 (C): CB 36.570 36.570 25.417 11.153 RESID 64 (C): H 8.810 8.810 8.081 0.729 RESID 65 (K): N 121.420 121.420 120.367 1.053 RESID 65 (K): HA 4.070 4.070 4.106 -0.036 RESID 65 (K): C 177.870 177.870 177.639 0.231 RESID 65 (K): CA 59.050 59.050 58.811 0.239 RESID 65 (K): CB 32.000 32.000 31.823 0.177 RESID 65 (K): H 7.700 7.700 7.383 0.317 RESID 66 (D): N 116.020 116.020 118.010 -1.990 RESID 66 (D): HA 4.680 4.680 4.488 0.192 RESID 66 (D): C 175.740 175.740 176.890 -1.150 RESID 66 (D): CA 54.990 54.990 55.868 -0.878 RESID 66 (D): CB 41.970 41.970 40.778 1.192 RESID 66 (D): H 7.180 7.180 7.981 -0.801 RESID 67 (N): N 117.170 117.170 119.017 -1.847 RESID 67 (N): HA 5.120 5.120 4.914 0.206 RESID 67 (N): CA 51.600 51.600 50.666 0.934 RESID 67 (N): CB 39.850 39.850 38.051 1.799 RESID 67 (N): H 7.510 7.510 8.310 -0.800 RESID 68 (P): HA 4.400 4.400 4.306 0.094 RESID 68 (P): C 177.710 177.710 177.642 0.068 RESID 68 (P): CA 65.240 65.240 64.931 0.309 RESID 68 (P): CB 32.230 32.230 32.184 0.046 RESID 69 (E): N 117.090 117.090 115.774 1.316 RESID 69 (E): HA 4.390 4.390 4.457 -0.067 RESID 69 (E): C 177.110 177.110 176.250 0.860 RESID 69 (E): CA 56.130 56.130 57.817 -1.687 RESID 69 (E): CB 28.850 28.850 29.749 -0.899 RESID 69 (E): H 8.740 8.740 8.571 0.169 RESID 70 (T): N 111.550 111.550 111.316 0.234 RESID 70 (T): HA 4.530 4.530 4.456 0.074 RESID 70 (T): C 176.260 176.260 174.493 1.767 RESID 70 (T): CA 61.400 61.400 61.128 0.272 RESID 70 (T): CB 70.900 70.900 68.226 2.674 RESID 70 (T): H 7.350 7.350 7.974 -0.624 RESID 71 (N): N 122.700 122.700 119.314 3.386 RESID 71 (N): HA 4.380 4.380 4.549 -0.169 RESID 71 (N): C 177.720 177.720 175.828 1.892 RESID 71 (N): CA 56.760 56.760 54.826 1.934 RESID 71 (N): CB 38.330 38.330 37.997 0.333 RESID 71 (N): H 9.140 9.140 8.124 1.016 RESID 72 (E): N 118.080 118.080 118.353 -0.273 RESID 72 (E): HA 4.230 4.230 4.516 -0.286 RESID 72 (E): C 176.810 176.810 177.747 -0.937 RESID 72 (E): CA 58.660 58.660 55.710 2.950 RESID 72 (E): CB 28.820 28.820 28.911 -0.091 RESID 72 (E): H 9.800 9.800 8.053 1.747 RESID 73 (C): N 117.020 117.020 119.172 -2.152 RESID 73 (C): HA 4.840 4.840 4.315 0.525 RESID 73 (C): C 175.280 175.280 175.380 -0.100 RESID 73 (C): CA 55.370 55.370 58.403 -3.033 RESID 73 (C): CB 39.610 39.610 24.828 14.782 RESID 73 (C): H 7.690 7.690 8.909 -1.219 RESID 74 (R): N 121.930 121.930 121.459 0.471 RESID 74 (R): HA 4.400 4.400 4.206 0.194 RESID 74 (R): C 176.500 176.500 176.617 -0.117 RESID 74 (R): CA 57.120 57.120 57.952 -0.832 RESID 74 (R): CB 30.760 30.760 30.628 0.132 RESID 74 (R): H 7.790 7.790 8.907 -1.117 RESID 75 (T): N 113.200 113.200 113.294 -0.094 RESID 75 (T): HA 4.340 4.340 4.436 -0.096 RESID 75 (T): C 174.100 174.100 174.291 -0.191 RESID 75 (T): CA 61.720 61.720 62.136 -0.416 RESID 75 (T): CB 69.700 69.700 69.568 0.132 RESID 75 (T): H 8.100 8.100 7.568 0.532 RESID 76 (Y): N 121.920 121.920 119.767 2.153 RESID 76 (Y): HA 4.590 4.590 4.509 0.081 RESID 76 (Y): C 175.280 175.280 176.487 -1.207 RESID 76 (Y): CA 57.920 57.920 59.930 -2.010 RESID 76 (Y): CB 39.080 39.080 39.215 -0.135 RESID 76 (Y): H 8.060 8.060 8.307 -0.247 RESID 77 (D): N 122.130 122.130 120.962 1.168 RESID 77 (D): HA 4.630 4.630 4.754 -0.124 RESID 77 (D): C 174.820 174.820 176.493 -1.673 RESID 77 (D): CA 54.300 54.300 54.202 0.098 RESID 77 (D): CB 41.200 41.200 41.518 -0.318 RESID 77 (D): H 8.310 8.310 8.376 -0.066 N HA C CA CB H RESID 59 (P): ----- 0.194 0.171 -0.533 0.360 ----- RESID 60 (L): 1.682 0.287 -0.405 -2.101 -0.234 0.770 RESID 61 (E): 1.144 -0.113 -0.573 0.021 0.157 0.132 RESID 62 (E): -0.569 0.050 -0.660 -2.326 -0.033 0.398 RESID 63 (Y): -0.799 -0.144 0.641 0.500 0.473 0.435 RESID 64 (C): -0.178 0.321 -0.419 -6.935 11.153 0.729 RESID 65 (K): 1.053 -0.036 0.231 0.239 0.177 0.317 RESID 66 (D): -1.990 0.192 -1.150 -0.878 1.192 -0.801 RESID 67 (N): -1.847 0.206 ----- 0.934 1.799 -0.800 RESID 68 (P): ----- 0.094 0.068 0.309 0.046 ----- RESID 69 (E): 1.316 -0.067 0.860 -1.687 -0.899 0.169 RESID 70 (T): 0.234 0.074 1.767 0.272 2.674 -0.624 RESID 71 (N): 3.386 -0.169 1.892 1.934 0.333 1.016 RESID 72 (E): -0.273 -0.286 -0.937 2.950 -0.091 1.747 RESID 73 (C): -2.152 0.525 -0.100 -3.033 14.782 -1.219 RESID 74 (R): 0.471 0.194 -0.117 -0.832 0.132 -1.117 RESID 75 (T): -0.094 -0.096 -0.191 -0.416 0.132 0.532 RESID 76 (Y): 2.153 0.081 -1.207 -2.010 -0.135 -0.247 RESID 77 (D): 1.168 -0.124 -1.673 0.098 -0.318 -0.066 DATA CS_STAT_INFO N RMS: 1.455 ppm Count: 18 Average Difference: -0.292 +/- 1.467 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 20 Average Difference: -0.064 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 18 Average Difference: 0.100 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 2.129 ppm Count: 20 Average Difference: 0.723 +/- 2.055 ppm DATA CS_STAT_INFO CB RMS: 4.222 ppm Count: 20 Average Difference: -1.608 +/- 4.005 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 18 Average Difference: -0.082 +/- 0.780 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.708 0.872 RESID 58 (D): HA 4.970 4.970 4.806 0.164 RESID 58 (D): CA 52.040 52.040 53.052 -1.012 RESID 58 (D): CB 41.840 41.840 41.259 0.581 RESID 58 (D): H 8.600 8.600 8.288 0.312 RESID 59 (P): HA 4.440 4.440 4.386 0.054 RESID 59 (P): C 178.090 178.090 178.125 -0.035 RESID 59 (P): CA 64.130 64.130 64.456 -0.326 RESID 59 (P): CB 32.210 32.210 31.852 0.358 RESID 60 (L): N 120.900 120.900 118.953 1.947 RESID 60 (L): HA 4.340 4.340 3.886 0.454 RESID 60 (L): C 177.750 177.750 178.228 -0.478 RESID 60 (L): CA 56.150 56.150 57.478 -1.328 RESID 60 (L): CB 41.680 41.680 41.684 -0.004 RESID 60 (L): H 8.430 8.430 7.700 0.730 RESID 61 (E): N 120.390 120.390 119.611 0.779 RESID 61 (E): HA 3.910 3.910 3.846 0.064 RESID 61 (E): C 178.630 178.630 178.863 -0.233 RESID 61 (E): CA 59.450 59.450 60.216 -0.766 RESID 61 (E): CB 29.660 29.660 29.698 -0.038 RESID 61 (E): H 7.960 7.960 8.288 -0.328 RESID 62 (E): N 118.100 118.100 119.095 -0.995 RESID 62 (E): HA 4.120 4.120 4.097 0.023 RESID 62 (E): C 178.320 178.320 179.152 -0.832 RESID 62 (E): CA 56.650 56.650 59.406 -2.756 RESID 62 (E): CB 29.580 29.580 29.272 0.308 RESID 62 (E): H 8.150 8.150 8.529 -0.379 RESID 63 (Y): N 120.940 120.940 120.640 0.300 RESID 63 (Y): HA 4.290 4.290 4.156 0.134 RESID 63 (Y): C 178.780 178.780 178.032 0.748 RESID 63 (Y): CA 61.510 61.510 61.285 0.225 RESID 63 (Y): CB 38.590 38.590 38.046 0.544 RESID 63 (Y): H 8.080 8.080 7.856 0.224 RESID 64 (C): N 116.400 116.400 116.947 -0.547 RESID 64 (C): HA 4.540 4.540 4.568 -0.028 RESID 64 (C): C 176.760 176.760 177.220 -0.460 RESID 64 (C): CA 55.230 55.230 61.717 -6.487 RESID 64 (C): CB 36.570 36.570 25.680 10.890 RESID 64 (C): H 8.810 8.810 8.051 0.759 RESID 65 (K): N 121.420 121.420 120.339 1.081 RESID 65 (K): HA 4.070 4.070 4.041 0.029 RESID 65 (K): C 177.870 177.870 177.705 0.165 RESID 65 (K): CA 59.050 59.050 59.201 -0.151 RESID 65 (K): CB 32.000 32.000 32.221 -0.221 RESID 65 (K): H 7.700 7.700 7.429 0.271 RESID 66 (D): N 116.020 116.020 117.277 -1.257 RESID 66 (D): HA 4.680 4.680 4.593 0.087 RESID 66 (D): C 175.740 175.740 176.637 -0.897 RESID 66 (D): CA 54.990 54.990 55.432 -0.442 RESID 66 (D): CB 41.970 41.970 41.873 0.097 RESID 66 (D): H 7.180 7.180 7.904 -0.724 RESID 67 (N): N 117.170 117.170 118.355 -1.185 RESID 67 (N): HA 5.120 5.120 5.153 -0.033 RESID 67 (N): CA 51.600 51.600 51.342 0.258 RESID 67 (N): CB 39.850 39.850 39.348 0.502 RESID 67 (N): H 7.510 7.510 8.645 -1.135 RESID 68 (P): HA 4.400 4.400 4.615 -0.215 RESID 68 (P): C 177.710 177.710 176.780 0.930 RESID 68 (P): CA 65.240 65.240 64.511 0.729 RESID 68 (P): CB 32.230 32.230 31.919 0.311 RESID 69 (E): N 117.090 117.090 118.351 -1.261 RESID 69 (E): HA 4.390 4.390 4.345 0.045 RESID 69 (E): C 177.110 177.110 176.283 0.827 RESID 69 (E): CA 56.130 56.130 57.761 -1.631 RESID 69 (E): CB 28.850 28.850 30.239 -1.389 RESID 69 (E): H 8.740 8.740 8.321 0.419 RESID 70 (T): N 111.550 111.550 109.359 2.191 RESID 70 (T): HA 4.530 4.530 4.479 0.051 RESID 70 (T): C 176.260 176.260 174.326 1.934 RESID 70 (T): CA 61.400 61.400 63.255 -1.855 RESID 70 (T): CB 70.900 70.900 70.216 0.684 RESID 70 (T): H 7.350 7.350 7.818 -0.468 RESID 71 (N): N 122.700 122.700 120.867 1.833 RESID 71 (N): HA 4.380 4.380 4.350 0.030 RESID 71 (N): C 177.720 177.720 176.203 1.517 RESID 71 (N): CA 56.760 56.760 56.361 0.399 RESID 71 (N): CB 38.330 38.330 38.109 0.221 RESID 71 (N): H 9.140 9.140 8.433 0.707 RESID 72 (E): N 118.080 118.080 116.856 1.224 RESID 72 (E): HA 4.230 4.230 4.596 -0.366 RESID 72 (E): C 176.810 176.810 177.199 -0.389 RESID 72 (E): CA 58.660 58.660 56.590 2.070 RESID 72 (E): CB 28.820 28.820 30.096 -1.276 RESID 72 (E): H 9.800 9.800 8.109 1.691 RESID 73 (C): N 117.020 117.020 118.794 -1.774 RESID 73 (C): HA 4.840 4.840 4.857 -0.017 RESID 73 (C): C 175.280 175.280 175.493 -0.213 RESID 73 (C): CA 55.370 55.370 58.437 -3.067 RESID 73 (C): CB 39.610 39.610 25.836 13.774 RESID 73 (C): H 7.690 7.690 8.082 -0.392 RESID 74 (R): N 121.930 121.930 120.757 1.173 RESID 74 (R): HA 4.400 4.400 4.180 0.220 RESID 74 (R): C 176.500 176.500 177.090 -0.590 RESID 74 (R): CA 57.120 57.120 57.921 -0.801 RESID 74 (R): CB 30.760 30.760 30.822 -0.062 RESID 74 (R): H 7.790 7.790 8.189 -0.399 RESID 75 (T): N 113.200 113.200 112.448 0.752 RESID 75 (T): HA 4.340 4.340 4.035 0.305 RESID 75 (T): C 174.100 174.100 174.960 -0.860 RESID 75 (T): CA 61.720 61.720 63.412 -1.692 RESID 75 (T): CB 69.700 69.700 68.549 1.151 RESID 75 (T): H 8.100 8.100 7.856 0.244 RESID 76 (Y): N 121.920 121.920 121.162 0.758 RESID 76 (Y): HA 4.590 4.590 4.286 0.304 RESID 76 (Y): C 175.280 175.280 175.954 -0.674 RESID 76 (Y): CA 57.920 57.920 60.037 -2.117 RESID 76 (Y): CB 39.080 39.080 38.933 0.147 RESID 76 (Y): H 8.060 8.060 8.614 -0.554 RESID 77 (D): N 122.130 122.130 114.941 7.189 RESID 77 (D): HA 4.630 4.630 4.711 -0.081 RESID 77 (D): C 174.820 174.820 174.403 0.417 RESID 77 (D): CA 54.300 54.300 53.822 0.478 RESID 77 (D): CB 41.200 41.200 42.701 -1.501 RESID 77 (D): H 8.310 8.310 7.647 0.663 N HA C CA CB H RESID 59 (P): ----- 0.054 -0.035 -0.326 0.358 ----- RESID 60 (L): 1.947 0.454 -0.478 -1.328 -0.004 0.730 RESID 61 (E): 0.779 0.064 -0.233 -0.766 -0.038 -0.328 RESID 62 (E): -0.995 0.023 -0.832 -2.756 0.308 -0.379 RESID 63 (Y): 0.300 0.134 0.748 0.225 0.544 0.224 RESID 64 (C): -0.547 -0.028 -0.460 -6.487 10.890 0.759 RESID 65 (K): 1.081 0.029 0.165 -0.151 -0.221 0.271 RESID 66 (D): -1.257 0.087 -0.897 -0.442 0.097 -0.724 RESID 67 (N): -1.185 -0.033 ----- 0.258 0.502 -1.135 RESID 68 (P): ----- -0.215 0.930 0.729 0.311 ----- RESID 69 (E): -1.261 0.045 0.827 -1.631 -1.389 0.419 RESID 70 (T): 2.191 0.051 1.934 -1.855 0.684 -0.468 RESID 71 (N): 1.833 0.030 1.517 0.399 0.221 0.707 RESID 72 (E): 1.224 -0.366 -0.389 2.070 -1.276 1.691 RESID 73 (C): -1.774 -0.017 -0.213 -3.067 13.774 -0.392 RESID 74 (R): 1.173 0.220 -0.590 -0.801 -0.062 -0.399 RESID 75 (T): 0.752 0.305 -0.860 -1.692 1.151 0.244 RESID 76 (Y): 0.758 0.304 -0.674 -2.117 0.147 -0.554 RESID 77 (D): 7.189 -0.081 0.417 0.478 -1.501 0.663 DATA CS_STAT_INFO N RMS: 2.099 ppm Count: 18 Average Difference: -0.727 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 20 Average Difference: -0.061 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 18 Average Difference: -0.049 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 2.027 ppm Count: 20 Average Difference: 1.014 +/- 1.801 ppm DATA CS_STAT_INFO CB RMS: 3.983 ppm Count: 20 Average Difference: -1.254 +/- 3.879 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 18 Average Difference: -0.091 +/- 0.691 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.571 1.009 RESID 58 (D): HA 4.970 4.970 4.757 0.213 RESID 58 (D): CA 52.040 52.040 53.324 -1.284 RESID 58 (D): CB 41.840 41.840 41.397 0.443 RESID 58 (D): H 8.600 8.600 8.272 0.328 RESID 59 (P): HA 4.440 4.440 4.282 0.158 RESID 59 (P): C 178.090 178.090 177.800 0.290 RESID 59 (P): CA 64.130 64.130 64.666 -0.536 RESID 59 (P): CB 32.210 32.210 31.907 0.303 RESID 60 (L): N 120.900 120.900 118.019 2.881 RESID 60 (L): HA 4.340 4.340 3.691 0.649 RESID 60 (L): C 177.750 177.750 178.957 -1.207 RESID 60 (L): CA 56.150 56.150 57.761 -1.611 RESID 60 (L): CB 41.680 41.680 41.143 0.537 RESID 60 (L): H 8.430 8.430 7.631 0.799 RESID 61 (E): N 120.390 120.390 118.449 1.941 RESID 61 (E): HA 3.910 3.910 3.904 0.006 RESID 61 (E): C 178.630 178.630 179.224 -0.594 RESID 61 (E): CA 59.450 59.450 59.355 0.095 RESID 61 (E): CB 29.660 29.660 29.266 0.394 RESID 61 (E): H 7.960 7.960 8.170 -0.210 RESID 62 (E): N 118.100 118.100 119.313 -1.213 RESID 62 (E): HA 4.120 4.120 4.077 0.043 RESID 62 (E): C 178.320 178.320 179.085 -0.765 RESID 62 (E): CA 56.650 56.650 58.863 -2.213 RESID 62 (E): CB 29.580 29.580 29.479 0.101 RESID 62 (E): H 8.150 8.150 8.131 0.019 RESID 63 (Y): N 120.940 120.940 121.011 -0.071 RESID 63 (Y): HA 4.290 4.290 4.175 0.115 RESID 63 (Y): C 178.780 178.780 177.801 0.979 RESID 63 (Y): CA 61.510 61.510 61.715 -0.205 RESID 63 (Y): CB 38.590 38.590 37.969 0.621 RESID 63 (Y): H 8.080 8.080 7.826 0.254 RESID 64 (C): N 116.400 116.400 115.848 0.552 RESID 64 (C): HA 4.540 4.540 4.653 -0.113 RESID 64 (C): C 176.760 176.760 176.748 0.012 RESID 64 (C): CA 55.230 55.230 61.029 -5.799 RESID 64 (C): CB 36.570 36.570 25.774 10.796 RESID 64 (C): H 8.810 8.810 7.882 0.928 RESID 65 (K): N 121.420 121.420 120.001 1.419 RESID 65 (K): HA 4.070 4.070 4.105 -0.035 RESID 65 (K): C 177.870 177.870 177.505 0.365 RESID 65 (K): CA 59.050 59.050 58.952 0.098 RESID 65 (K): CB 32.000 32.000 32.351 -0.351 RESID 65 (K): H 7.700 7.700 7.556 0.144 RESID 66 (D): N 116.020 116.020 117.514 -1.494 RESID 66 (D): HA 4.680 4.680 4.604 0.076 RESID 66 (D): C 175.740 175.740 176.742 -1.002 RESID 66 (D): CA 54.990 54.990 55.670 -0.680 RESID 66 (D): CB 41.970 41.970 41.914 0.056 RESID 66 (D): H 7.180 7.180 7.975 -0.795 RESID 67 (N): N 117.170 117.170 118.096 -0.926 RESID 67 (N): HA 5.120 5.120 5.165 -0.045 RESID 67 (N): CA 51.600 51.600 51.337 0.263 RESID 67 (N): CB 39.850 39.850 39.474 0.376 RESID 67 (N): H 7.510 7.510 8.635 -1.125 RESID 68 (P): HA 4.400 4.400 4.577 -0.177 RESID 68 (P): C 177.710 177.710 176.534 1.176 RESID 68 (P): CA 65.240 65.240 64.166 1.074 RESID 68 (P): CB 32.230 32.230 32.005 0.225 RESID 69 (E): N 117.090 117.090 118.851 -1.761 RESID 69 (E): HA 4.390 4.390 4.345 0.045 RESID 69 (E): C 177.110 177.110 176.555 0.555 RESID 69 (E): CA 56.130 56.130 57.251 -1.121 RESID 69 (E): CB 28.850 28.850 30.338 -1.488 RESID 69 (E): H 8.740 8.740 8.196 0.544 RESID 70 (T): N 111.550 111.550 109.151 2.399 RESID 70 (T): HA 4.530 4.530 4.388 0.142 RESID 70 (T): C 176.260 176.260 176.037 0.223 RESID 70 (T): CA 61.400 61.400 62.880 -1.480 RESID 70 (T): CB 70.900 70.900 69.078 1.822 RESID 70 (T): H 7.350 7.350 7.811 -0.461 RESID 71 (N): N 122.700 122.700 121.374 1.326 RESID 71 (N): HA 4.380 4.380 4.437 -0.057 RESID 71 (N): C 177.720 177.720 176.516 1.204 RESID 71 (N): CA 56.760 56.760 56.732 0.028 RESID 71 (N): CB 38.330 38.330 38.193 0.137 RESID 71 (N): H 9.140 9.140 8.783 0.357 RESID 72 (E): N 118.080 118.080 118.272 -0.192 RESID 72 (E): HA 4.230 4.230 4.739 -0.509 RESID 72 (E): C 176.810 176.810 176.737 0.073 RESID 72 (E): CA 58.660 58.660 57.072 1.587 RESID 72 (E): CB 28.820 28.820 29.904 -1.085 RESID 72 (E): H 9.800 9.800 8.220 1.580 RESID 73 (C): N 117.020 117.020 117.101 -0.081 RESID 73 (C): HA 4.840 4.840 4.562 0.278 RESID 73 (C): C 175.280 175.280 175.994 -0.714 RESID 73 (C): CA 55.370 55.370 59.440 -4.070 RESID 73 (C): CB 39.610 39.610 27.291 12.319 RESID 73 (C): H 7.690 7.690 8.184 -0.494 RESID 74 (R): N 121.930 121.930 119.020 2.910 RESID 74 (R): HA 4.400 4.400 4.431 -0.031 RESID 74 (R): C 176.500 176.500 177.441 -0.941 RESID 74 (R): CA 57.120 57.120 57.782 -0.662 RESID 74 (R): CB 30.760 30.760 31.492 -0.732 RESID 74 (R): H 7.790 7.790 8.535 -0.745 RESID 75 (T): N 113.200 113.200 113.229 -0.029 RESID 75 (T): HA 4.340 4.340 4.493 -0.153 RESID 75 (T): C 174.100 174.100 174.788 -0.688 RESID 75 (T): CA 61.720 61.720 63.327 -1.607 RESID 75 (T): CB 69.700 69.700 71.229 -1.529 RESID 75 (T): H 8.100 8.100 7.872 0.228 RESID 76 (Y): N 121.920 121.920 122.024 -0.104 RESID 76 (Y): HA 4.590 4.590 4.420 0.170 RESID 76 (Y): C 175.280 175.280 174.461 0.819 RESID 76 (Y): CA 57.920 57.920 60.600 -2.680 RESID 76 (Y): CB 39.080 39.080 37.302 1.778 RESID 76 (Y): H 8.060 8.060 8.328 -0.268 RESID 77 (D): N 122.130 122.130 122.029 0.101 RESID 77 (D): HA 4.630 4.630 4.407 0.223 RESID 77 (D): C 174.820 174.820 175.881 -1.061 RESID 77 (D): CA 54.300 54.300 53.196 1.104 RESID 77 (D): CB 41.200 41.200 41.724 -0.524 RESID 77 (D): H 8.310 8.310 8.051 0.259 N HA C CA CB H RESID 59 (P): ----- 0.158 0.290 -0.536 0.303 ----- RESID 60 (L): 2.881 0.649 -1.207 -1.611 0.537 0.799 RESID 61 (E): 1.941 0.006 -0.594 0.095 0.394 -0.210 RESID 62 (E): -1.213 0.043 -0.765 -2.213 0.101 0.019 RESID 63 (Y): -0.071 0.115 0.979 -0.205 0.621 0.254 RESID 64 (C): 0.552 -0.113 0.012 -5.799 10.796 0.928 RESID 65 (K): 1.419 -0.035 0.365 0.098 -0.351 0.144 RESID 66 (D): -1.494 0.076 -1.002 -0.680 0.056 -0.795 RESID 67 (N): -0.926 -0.045 ----- 0.263 0.376 -1.125 RESID 68 (P): ----- -0.177 1.176 1.074 0.225 ----- RESID 69 (E): -1.761 0.045 0.555 -1.121 -1.488 0.544 RESID 70 (T): 2.399 0.142 0.223 -1.480 1.822 -0.461 RESID 71 (N): 1.326 -0.057 1.204 0.028 0.137 0.357 RESID 72 (E): -0.192 -0.509 0.073 1.587 -1.085 1.580 RESID 73 (C): -0.081 0.278 -0.714 -4.070 12.319 -0.494 RESID 74 (R): 2.910 -0.031 -0.941 -0.662 -0.732 -0.745 RESID 75 (T): -0.029 -0.153 -0.688 -1.607 -1.529 0.228 RESID 76 (Y): -0.104 0.170 0.819 -2.680 1.778 -0.268 RESID 77 (D): 0.101 0.223 -1.061 1.104 -0.524 0.259 DATA CS_STAT_INFO N RMS: 1.474 ppm Count: 18 Average Difference: -0.481 +/- 1.434 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 20 Average Difference: -0.050 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 18 Average Difference: 0.071 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.984 ppm Count: 20 Average Difference: 0.985 +/- 1.767 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 20 Average Difference: -1.210 +/- 3.653 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 18 Average Difference: -0.075 +/- 0.671 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.690 0.890 RESID 58 (D): HA 4.970 4.970 4.793 0.177 RESID 58 (D): CA 52.040 52.040 53.120 -1.080 RESID 58 (D): CB 41.840 41.840 41.340 0.500 RESID 58 (D): H 8.600 8.600 8.289 0.311 RESID 59 (P): HA 4.440 4.440 4.275 0.165 RESID 59 (P): C 178.090 178.090 178.205 -0.115 RESID 59 (P): CA 64.130 64.130 64.643 -0.513 RESID 59 (P): CB 32.210 32.210 31.865 0.345 RESID 60 (L): N 120.900 120.900 119.686 1.214 RESID 60 (L): HA 4.340 4.340 3.927 0.413 RESID 60 (L): C 177.750 177.750 178.387 -0.637 RESID 60 (L): CA 56.150 56.150 58.055 -1.905 RESID 60 (L): CB 41.680 41.680 41.768 -0.088 RESID 60 (L): H 8.430 8.430 7.671 0.759 RESID 61 (E): N 120.390 120.390 118.801 1.589 RESID 61 (E): HA 3.910 3.910 3.922 -0.012 RESID 61 (E): C 178.630 178.630 179.165 -0.535 RESID 61 (E): CA 59.450 59.450 59.912 -0.462 RESID 61 (E): CB 29.660 29.660 29.445 0.215 RESID 61 (E): H 7.960 7.960 7.907 0.053 RESID 62 (E): N 118.100 118.100 118.964 -0.864 RESID 62 (E): HA 4.120 4.120 4.079 0.041 RESID 62 (E): C 178.320 178.320 179.286 -0.966 RESID 62 (E): CA 56.650 56.650 58.968 -2.318 RESID 62 (E): CB 29.580 29.580 29.533 0.047 RESID 62 (E): H 8.150 8.150 8.187 -0.037 RESID 63 (Y): N 120.940 120.940 121.005 -0.065 RESID 63 (Y): HA 4.290 4.290 4.199 0.091 RESID 63 (Y): C 178.780 178.780 177.870 0.910 RESID 63 (Y): CA 61.510 61.510 62.040 -0.530 RESID 63 (Y): CB 38.590 38.590 37.852 0.738 RESID 63 (Y): H 8.080 8.080 8.020 0.060 RESID 64 (C): N 116.400 116.400 116.740 -0.340 RESID 64 (C): HA 4.540 4.540 4.077 0.463 RESID 64 (C): C 176.760 176.760 176.417 0.343 RESID 64 (C): CA 55.230 55.230 62.839 -7.609 RESID 64 (C): CB 36.570 36.570 26.100 10.470 RESID 64 (C): H 8.810 8.810 8.026 0.784 RESID 65 (K): N 121.420 121.420 117.394 4.026 RESID 65 (K): HA 4.070 4.070 4.200 -0.130 RESID 65 (K): C 177.870 177.870 177.870 0.000 RESID 65 (K): CA 59.050 59.050 58.331 0.719 RESID 65 (K): CB 32.000 32.000 31.697 0.303 RESID 65 (K): H 7.700 7.700 7.384 0.316 RESID 66 (D): N 116.020 116.020 119.989 -3.969 RESID 66 (D): HA 4.680 4.680 4.597 0.083 RESID 66 (D): C 175.740 175.740 176.714 -0.974 RESID 66 (D): CA 54.990 54.990 55.633 -0.643 RESID 66 (D): CB 41.970 41.970 41.521 0.449 RESID 66 (D): H 7.180 7.180 8.140 -0.960 RESID 67 (N): N 117.170 117.170 119.339 -2.169 RESID 67 (N): HA 5.120 5.120 5.141 -0.021 RESID 67 (N): CA 51.600 51.600 51.102 0.498 RESID 67 (N): CB 39.850 39.850 39.114 0.736 RESID 67 (N): H 7.510 7.510 8.458 -0.948 RESID 68 (P): HA 4.400 4.400 4.291 0.109 RESID 68 (P): C 177.710 177.710 177.041 0.669 RESID 68 (P): CA 65.240 65.240 64.229 1.011 RESID 68 (P): CB 32.230 32.230 31.872 0.358 RESID 69 (E): N 117.090 117.090 117.613 -0.523 RESID 69 (E): HA 4.390 4.390 4.201 0.189 RESID 69 (E): C 177.110 177.110 176.977 0.133 RESID 69 (E): CA 56.130 56.130 58.775 -2.645 RESID 69 (E): CB 28.850 28.850 29.318 -0.468 RESID 69 (E): H 8.740 8.740 8.406 0.334 RESID 70 (T): N 111.550 111.550 110.614 0.936 RESID 70 (T): HA 4.530 4.530 4.443 0.087 RESID 70 (T): C 176.260 176.260 174.924 1.336 RESID 70 (T): CA 61.400 61.400 62.706 -1.306 RESID 70 (T): CB 70.900 70.900 70.456 0.444 RESID 70 (T): H 7.350 7.350 7.647 -0.297 RESID 71 (N): N 122.700 122.700 120.700 2.000 RESID 71 (N): HA 4.380 4.380 4.434 -0.054 RESID 71 (N): C 177.720 177.720 176.130 1.590 RESID 71 (N): CA 56.760 56.760 55.267 1.493 RESID 71 (N): CB 38.330 38.330 38.771 -0.441 RESID 71 (N): H 9.140 9.140 8.105 1.035 RESID 72 (E): N 118.080 118.080 116.470 1.610 RESID 72 (E): HA 4.230 4.230 4.219 0.011 RESID 72 (E): C 176.810 176.810 178.408 -1.598 RESID 72 (E): CA 58.660 58.660 56.813 1.847 RESID 72 (E): CB 28.820 28.820 28.682 0.138 RESID 72 (E): H 9.800 9.800 8.073 1.727 RESID 73 (C): N 117.020 117.020 118.977 -1.957 RESID 73 (C): HA 4.840 4.840 4.335 0.505 RESID 73 (C): C 175.280 175.280 175.554 -0.274 RESID 73 (C): CA 55.370 55.370 58.134 -2.764 RESID 73 (C): CB 39.610 39.610 24.903 14.707 RESID 73 (C): H 7.690 7.690 8.107 -0.417 RESID 74 (R): N 121.930 121.930 121.399 0.531 RESID 74 (R): HA 4.400 4.400 4.148 0.252 RESID 74 (R): C 176.500 176.500 176.584 -0.084 RESID 74 (R): CA 57.120 57.120 58.299 -1.179 RESID 74 (R): CB 30.760 30.760 30.652 0.107 RESID 74 (R): H 7.790 7.790 8.706 -0.916 RESID 75 (T): N 113.200 113.200 112.277 0.923 RESID 75 (T): HA 4.340 4.340 4.555 -0.215 RESID 75 (T): C 174.100 174.100 173.787 0.313 RESID 75 (T): CA 61.720 61.720 61.140 0.580 RESID 75 (T): CB 69.700 69.700 69.945 -0.245 RESID 75 (T): H 8.100 8.100 7.582 0.518 RESID 76 (Y): N 121.920 121.920 120.791 1.129 RESID 76 (Y): HA 4.590 4.590 4.563 0.027 RESID 76 (Y): C 175.280 175.280 175.699 -0.419 RESID 76 (Y): CA 57.920 57.920 59.409 -1.489 RESID 76 (Y): CB 39.080 39.080 39.203 -0.123 RESID 76 (Y): H 8.060 8.060 8.302 -0.242 RESID 77 (D): N 122.130 122.130 122.196 -0.066 RESID 77 (D): HA 4.630 4.630 4.610 0.020 RESID 77 (D): C 174.820 174.820 175.988 -1.168 RESID 77 (D): CA 54.300 54.300 54.256 0.044 RESID 77 (D): CB 41.200 41.200 41.198 0.002 RESID 77 (D): H 8.310 8.310 8.337 -0.027 N HA C CA CB H RESID 59 (P): ----- 0.165 -0.115 -0.513 0.345 ----- RESID 60 (L): 1.214 0.413 -0.637 -1.905 -0.088 0.759 RESID 61 (E): 1.589 -0.012 -0.535 -0.462 0.215 0.053 RESID 62 (E): -0.864 0.041 -0.966 -2.318 0.047 -0.037 RESID 63 (Y): -0.065 0.091 0.910 -0.530 0.738 0.060 RESID 64 (C): -0.340 0.463 0.343 -7.609 10.470 0.784 RESID 65 (K): 4.026 -0.130 0.000 0.719 0.303 0.316 RESID 66 (D): -3.969 0.083 -0.974 -0.643 0.449 -0.960 RESID 67 (N): -2.169 -0.021 ----- 0.498 0.736 -0.948 RESID 68 (P): ----- 0.109 0.669 1.011 0.358 ----- RESID 69 (E): -0.523 0.189 0.133 -2.645 -0.468 0.334 RESID 70 (T): 0.936 0.087 1.336 -1.306 0.444 -0.297 RESID 71 (N): 2.000 -0.054 1.590 1.493 -0.441 1.035 RESID 72 (E): 1.610 0.011 -1.598 1.847 0.138 1.727 RESID 73 (C): -1.957 0.505 -0.274 -2.764 14.707 -0.417 RESID 74 (R): 0.531 0.252 -0.084 -1.179 0.107 -0.916 RESID 75 (T): 0.923 -0.215 0.313 0.580 -0.245 0.518 RESID 76 (Y): 1.129 0.027 -0.419 -1.489 -0.123 -0.242 RESID 77 (D): -0.066 0.020 -1.168 0.044 0.002 -0.027 DATA CS_STAT_INFO N RMS: 1.769 ppm Count: 18 Average Difference: -0.272 +/- 1.798 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 20 Average Difference: -0.110 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 18 Average Difference: 0.082 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 2.202 ppm Count: 20 Average Difference: 0.913 +/- 2.056 ppm DATA CS_STAT_INFO CB RMS: 4.053 ppm Count: 20 Average Difference: -1.410 +/- 3.899 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 18 Average Difference: -0.114 +/- 0.710 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.163 1.417 RESID 58 (D): HA 4.970 4.970 4.800 0.171 RESID 58 (D): CA 52.040 52.040 53.318 -1.278 RESID 58 (D): CB 41.840 41.840 41.298 0.542 RESID 58 (D): H 8.600 8.600 8.471 0.129 RESID 59 (P): HA 4.440 4.440 4.452 -0.012 RESID 59 (P): C 178.090 178.090 178.294 -0.204 RESID 59 (P): CA 64.130 64.130 64.652 -0.522 RESID 59 (P): CB 32.210 32.210 31.872 0.338 RESID 60 (L): N 120.900 120.900 118.994 1.906 RESID 60 (L): HA 4.340 4.340 3.928 0.412 RESID 60 (L): C 177.750 177.750 177.782 -0.032 RESID 60 (L): CA 56.150 56.150 57.646 -1.496 RESID 60 (L): CB 41.680 41.680 41.699 -0.019 RESID 60 (L): H 8.430 8.430 7.816 0.615 RESID 61 (E): N 120.390 120.390 119.032 1.358 RESID 61 (E): HA 3.910 3.910 3.946 -0.036 RESID 61 (E): C 178.630 178.630 178.747 -0.117 RESID 61 (E): CA 59.450 59.450 59.536 -0.086 RESID 61 (E): CB 29.660 29.660 28.998 0.662 RESID 61 (E): H 7.960 7.960 8.377 -0.417 RESID 62 (E): N 118.100 118.100 119.934 -1.834 RESID 62 (E): HA 4.120 4.120 4.076 0.044 RESID 62 (E): C 178.320 178.320 179.181 -0.861 RESID 62 (E): CA 56.650 56.650 59.211 -2.561 RESID 62 (E): CB 29.580 29.580 29.294 0.286 RESID 62 (E): H 8.150 8.150 8.449 -0.299 RESID 63 (Y): N 120.940 120.940 120.670 0.270 RESID 63 (Y): HA 4.290 4.290 4.220 0.070 RESID 63 (Y): C 178.780 178.780 177.776 1.004 RESID 63 (Y): CA 61.510 61.510 61.752 -0.242 RESID 63 (Y): CB 38.590 38.590 38.394 0.196 RESID 63 (Y): H 8.080 8.080 7.884 0.196 RESID 64 (C): N 116.400 116.400 116.326 0.074 RESID 64 (C): HA 4.540 4.540 4.392 0.148 RESID 64 (C): C 176.760 176.760 177.277 -0.517 RESID 64 (C): CA 55.230 55.230 61.867 -6.637 RESID 64 (C): CB 36.570 36.570 25.433 11.136 RESID 64 (C): H 8.810 8.810 8.108 0.702 RESID 65 (K): N 121.420 121.420 119.686 1.734 RESID 65 (K): HA 4.070 4.070 4.187 -0.117 RESID 65 (K): C 177.870 177.870 177.515 0.355 RESID 65 (K): CA 59.050 59.050 58.770 0.280 RESID 65 (K): CB 32.000 32.000 32.289 -0.289 RESID 65 (K): H 7.700 7.700 7.413 0.287 RESID 66 (D): N 116.020 116.020 118.200 -2.180 RESID 66 (D): HA 4.680 4.680 4.728 -0.048 RESID 66 (D): C 175.740 175.740 176.130 -0.390 RESID 66 (D): CA 54.990 54.990 54.295 0.695 RESID 66 (D): CB 41.970 41.970 41.518 0.452 RESID 66 (D): H 7.180 7.180 8.066 -0.886 RESID 67 (N): N 117.170 117.170 119.817 -2.647 RESID 67 (N): HA 5.120 5.120 5.068 0.052 RESID 67 (N): CA 51.600 51.600 51.152 0.448 RESID 67 (N): CB 39.850 39.850 39.293 0.557 RESID 67 (N): H 7.510 7.510 8.309 -0.799 RESID 68 (P): HA 4.400 4.400 4.133 0.267 RESID 68 (P): C 177.710 177.710 177.368 0.342 RESID 68 (P): CA 65.240 65.240 65.752 -0.512 RESID 68 (P): CB 32.230 32.230 31.700 0.530 RESID 69 (E): N 117.090 117.090 114.313 2.777 RESID 69 (E): HA 4.390 4.390 4.172 0.218 RESID 69 (E): C 177.110 177.110 176.328 0.782 RESID 69 (E): CA 56.130 56.130 58.405 -2.275 RESID 69 (E): CB 28.850 28.850 29.897 -1.047 RESID 69 (E): H 8.740 8.740 8.627 0.113 RESID 70 (T): N 111.550 111.550 111.471 0.079 RESID 70 (T): HA 4.530 4.530 4.397 0.133 RESID 70 (T): C 176.260 176.260 175.149 1.111 RESID 70 (T): CA 61.400 61.400 63.230 -1.830 RESID 70 (T): CB 70.900 70.900 69.008 1.892 RESID 70 (T): H 7.350 7.350 7.839 -0.489 RESID 71 (N): N 122.700 122.700 120.941 1.759 RESID 71 (N): HA 4.380 4.380 4.868 -0.488 RESID 71 (N): C 177.720 177.720 176.803 0.917 RESID 71 (N): CA 56.760 56.760 54.622 2.138 RESID 71 (N): CB 38.330 38.330 39.289 -0.959 RESID 71 (N): H 9.140 9.140 8.934 0.206 RESID 72 (E): N 118.080 118.080 117.527 0.553 RESID 72 (E): HA 4.230 4.230 4.550 -0.320 RESID 72 (E): C 176.810 176.810 177.642 -0.832 RESID 72 (E): CA 58.660 58.660 57.098 1.562 RESID 72 (E): CB 28.820 28.820 29.320 -0.499 RESID 72 (E): H 9.800 9.800 7.878 1.922 RESID 73 (C): N 117.020 117.020 117.358 -0.338 RESID 73 (C): HA 4.840 4.840 4.198 0.642 RESID 73 (C): C 175.280 175.280 176.369 -1.089 RESID 73 (C): CA 55.370 55.370 60.178 -4.808 RESID 73 (C): CB 39.610 39.610 26.211 13.399 RESID 73 (C): H 7.690 7.690 8.483 -0.793 RESID 74 (R): N 121.930 121.930 119.631 2.299 RESID 74 (R): HA 4.400 4.400 4.130 0.270 RESID 74 (R): C 176.500 176.500 176.513 -0.013 RESID 74 (R): CA 57.120 57.120 57.941 -0.821 RESID 74 (R): CB 30.760 30.760 30.110 0.650 RESID 74 (R): H 7.790 7.790 8.245 -0.455 RESID 75 (T): N 113.200 113.200 110.921 2.279 RESID 75 (T): HA 4.340 4.340 4.561 -0.221 RESID 75 (T): C 174.100 174.100 172.801 1.299 RESID 75 (T): CA 61.720 61.720 60.363 1.357 RESID 75 (T): CB 69.700 69.700 70.251 -0.551 RESID 75 (T): H 8.100 8.100 7.840 0.260 RESID 76 (Y): N 121.920 121.920 119.744 2.176 RESID 76 (Y): HA 4.590 4.590 4.594 -0.004 RESID 76 (Y): C 175.280 175.280 175.445 -0.165 RESID 76 (Y): CA 57.920 57.920 59.273 -1.353 RESID 76 (Y): CB 39.080 39.080 40.313 -1.233 RESID 76 (Y): H 8.060 8.060 8.401 -0.341 RESID 77 (D): N 122.130 122.130 119.234 2.896 RESID 77 (D): HA 4.630 4.630 4.714 -0.084 RESID 77 (D): C 174.820 174.820 175.402 -0.582 RESID 77 (D): CA 54.300 54.300 54.316 -0.016 RESID 77 (D): CB 41.200 41.200 41.508 -0.308 RESID 77 (D): H 8.310 8.310 8.399 -0.089 N HA C CA CB H RESID 59 (P): ----- -0.012 -0.204 -0.522 0.338 ----- RESID 60 (L): 1.906 0.412 -0.032 -1.496 -0.019 0.615 RESID 61 (E): 1.358 -0.036 -0.117 -0.086 0.662 -0.417 RESID 62 (E): -1.834 0.044 -0.861 -2.561 0.286 -0.299 RESID 63 (Y): 0.270 0.070 1.004 -0.242 0.196 0.196 RESID 64 (C): 0.074 0.148 -0.517 -6.637 11.136 0.702 RESID 65 (K): 1.734 -0.117 0.355 0.280 -0.289 0.287 RESID 66 (D): -2.180 -0.048 -0.390 0.695 0.452 -0.886 RESID 67 (N): -2.647 0.052 ----- 0.448 0.557 -0.799 RESID 68 (P): ----- 0.267 0.342 -0.512 0.530 ----- RESID 69 (E): 2.777 0.218 0.782 -2.275 -1.047 0.113 RESID 70 (T): 0.079 0.133 1.111 -1.830 1.892 -0.489 RESID 71 (N): 1.759 -0.488 0.917 2.138 -0.959 0.206 RESID 72 (E): 0.553 -0.320 -0.832 1.562 -0.499 1.922 RESID 73 (C): -0.338 0.642 -1.089 -4.808 13.399 -0.793 RESID 74 (R): 2.299 0.270 -0.013 -0.821 0.650 -0.455 RESID 75 (T): 2.279 -0.221 1.299 1.357 -0.551 0.260 RESID 76 (Y): 2.176 -0.004 -0.165 -1.353 -1.233 -0.341 RESID 77 (D): 2.896 -0.084 -0.582 -0.016 -0.308 -0.089 DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 18 Average Difference: -0.810 +/- 1.693 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 20 Average Difference: -0.055 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.710 ppm Count: 18 Average Difference: -0.056 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 2.223 ppm Count: 20 Average Difference: 0.898 +/- 2.087 ppm DATA CS_STAT_INFO CB RMS: 3.960 ppm Count: 20 Average Difference: -1.287 +/- 3.842 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 18 Average Difference: 0.008 +/- 0.673 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.649 0.931 RESID 58 (D): HA 4.970 4.970 4.755 0.215 RESID 58 (D): CA 52.040 52.040 53.378 -1.338 RESID 58 (D): CB 41.840 41.840 41.349 0.491 RESID 58 (D): H 8.600 8.600 8.275 0.325 RESID 59 (P): HA 4.440 4.440 4.435 0.005 RESID 59 (P): C 178.090 178.090 178.198 -0.108 RESID 59 (P): CA 64.130 64.130 64.483 -0.353 RESID 59 (P): CB 32.210 32.210 31.920 0.290 RESID 60 (L): N 120.900 120.900 118.633 2.267 RESID 60 (L): HA 4.340 4.340 3.986 0.354 RESID 60 (L): C 177.750 177.750 178.246 -0.496 RESID 60 (L): CA 56.150 56.150 57.324 -1.174 RESID 60 (L): CB 41.680 41.680 41.621 0.059 RESID 60 (L): H 8.430 8.430 7.632 0.798 RESID 61 (E): N 120.390 120.390 119.416 0.974 RESID 61 (E): HA 3.910 3.910 3.983 -0.073 RESID 61 (E): C 178.630 178.630 179.215 -0.585 RESID 61 (E): CA 59.450 59.450 59.557 -0.107 RESID 61 (E): CB 29.660 29.660 29.201 0.459 RESID 61 (E): H 7.960 7.960 8.475 -0.515 RESID 62 (E): N 118.100 118.100 119.031 -0.931 RESID 62 (E): HA 4.120 4.120 4.101 0.019 RESID 62 (E): C 178.320 178.320 178.977 -0.657 RESID 62 (E): CA 56.650 56.650 59.200 -2.550 RESID 62 (E): CB 29.580 29.580 29.342 0.238 RESID 62 (E): H 8.150 8.150 8.031 0.119 RESID 63 (Y): N 120.940 120.940 120.676 0.264 RESID 63 (Y): HA 4.290 4.290 4.175 0.115 RESID 63 (Y): C 178.780 178.780 177.968 0.812 RESID 63 (Y): CA 61.510 61.510 61.492 0.018 RESID 63 (Y): CB 38.590 38.590 38.079 0.511 RESID 63 (Y): H 8.080 8.080 7.621 0.459 RESID 64 (C): N 116.400 116.400 116.877 -0.477 RESID 64 (C): HA 4.540 4.540 4.580 -0.040 RESID 64 (C): C 176.760 176.760 177.159 -0.399 RESID 64 (C): CA 55.230 55.230 61.683 -6.453 RESID 64 (C): CB 36.570 36.570 25.633 10.937 RESID 64 (C): H 8.810 8.810 8.092 0.718 RESID 65 (K): N 121.420 121.420 120.413 1.007 RESID 65 (K): HA 4.070 4.070 4.064 0.006 RESID 65 (K): C 177.870 177.870 177.604 0.266 RESID 65 (K): CA 59.050 59.050 59.181 -0.131 RESID 65 (K): CB 32.000 32.000 32.284 -0.284 RESID 65 (K): H 7.700 7.700 7.644 0.056 RESID 66 (D): N 116.020 116.020 117.856 -1.836 RESID 66 (D): HA 4.680 4.680 4.607 0.073 RESID 66 (D): C 175.740 175.740 176.794 -1.054 RESID 66 (D): CA 54.990 54.990 55.889 -0.899 RESID 66 (D): CB 41.970 41.970 41.698 0.272 RESID 66 (D): H 7.180 7.180 8.066 -0.886 RESID 67 (N): N 117.170 117.170 117.762 -0.592 RESID 67 (N): HA 5.120 5.120 5.149 -0.029 RESID 67 (N): CA 51.600 51.600 51.280 0.320 RESID 67 (N): CB 39.850 39.850 39.285 0.565 RESID 67 (N): H 7.510 7.510 8.608 -1.098 RESID 68 (P): HA 4.400 4.400 4.605 -0.205 RESID 68 (P): C 177.710 177.710 176.621 1.089 RESID 68 (P): CA 65.240 65.240 64.279 0.961 RESID 68 (P): CB 32.230 32.230 31.913 0.317 RESID 69 (E): N 117.090 117.090 117.965 -0.875 RESID 69 (E): HA 4.390 4.390 4.235 0.155 RESID 69 (E): C 177.110 177.110 176.412 0.698 RESID 69 (E): CA 56.130 56.130 57.887 -1.757 RESID 69 (E): CB 28.850 28.850 30.238 -1.388 RESID 69 (E): H 8.740 8.740 8.142 0.598 RESID 70 (T): N 111.550 111.550 109.619 1.931 RESID 70 (T): HA 4.530 4.530 4.473 0.057 RESID 70 (T): C 176.260 176.260 174.648 1.612 RESID 70 (T): CA 61.400 61.400 63.386 -1.986 RESID 70 (T): CB 70.900 70.900 69.382 1.518 RESID 70 (T): H 7.350 7.350 7.869 -0.519 RESID 71 (N): N 122.700 122.700 119.813 2.887 RESID 71 (N): HA 4.380 4.380 4.398 -0.018 RESID 71 (N): C 177.720 177.720 176.278 1.442 RESID 71 (N): CA 56.760 56.760 56.360 0.400 RESID 71 (N): CB 38.330 38.330 38.157 0.173 RESID 71 (N): H 9.140 9.140 8.352 0.788 RESID 72 (E): N 118.080 118.080 117.080 1.000 RESID 72 (E): HA 4.230 4.230 4.615 -0.385 RESID 72 (E): C 176.810 176.810 177.036 -0.226 RESID 72 (E): CA 58.660 58.660 56.319 2.341 RESID 72 (E): CB 28.820 28.820 30.499 -1.679 RESID 72 (E): H 9.800 9.800 8.049 1.751 RESID 73 (C): N 117.020 117.020 118.656 -1.636 RESID 73 (C): HA 4.840 4.840 4.838 0.002 RESID 73 (C): C 175.280 175.280 175.586 -0.306 RESID 73 (C): CA 55.370 55.370 58.060 -2.690 RESID 73 (C): CB 39.610 39.610 25.821 13.789 RESID 73 (C): H 7.690 7.690 8.111 -0.421 RESID 74 (R): N 121.930 121.930 119.238 2.692 RESID 74 (R): HA 4.400 4.400 4.187 0.213 RESID 74 (R): C 176.500 176.500 177.098 -0.598 RESID 74 (R): CA 57.120 57.120 57.350 -0.230 RESID 74 (R): CB 30.760 30.760 29.799 0.961 RESID 74 (R): H 7.790 7.790 7.895 -0.105 RESID 75 (T): N 113.200 113.200 116.348 -3.148 RESID 75 (T): HA 4.340 4.340 4.158 0.182 RESID 75 (T): C 174.100 174.100 174.742 -0.642 RESID 75 (T): CA 61.720 61.720 63.312 -1.593 RESID 75 (T): CB 69.700 69.700 69.369 0.331 RESID 75 (T): H 8.100 8.100 7.891 0.209 RESID 76 (Y): N 121.920 121.920 119.917 2.003 RESID 76 (Y): HA 4.590 4.590 4.481 0.109 RESID 76 (Y): C 175.280 175.280 176.813 -1.533 RESID 76 (Y): CA 57.920 57.920 60.427 -2.507 RESID 76 (Y): CB 39.080 39.080 38.933 0.147 RESID 76 (Y): H 8.060 8.060 8.396 -0.336 RESID 77 (D): N 122.130 122.130 120.132 1.998 RESID 77 (D): HA 4.630 4.630 4.650 -0.020 RESID 77 (D): C 174.820 174.820 176.566 -1.746 RESID 77 (D): CA 54.300 54.300 54.485 -0.185 RESID 77 (D): CB 41.200 41.200 41.314 -0.114 RESID 77 (D): H 8.310 8.310 8.409 -0.099 N HA C CA CB H RESID 59 (P): ----- 0.005 -0.108 -0.353 0.290 ----- RESID 60 (L): 2.267 0.354 -0.496 -1.174 0.059 0.798 RESID 61 (E): 0.974 -0.073 -0.585 -0.107 0.459 -0.515 RESID 62 (E): -0.931 0.019 -0.657 -2.550 0.238 0.119 RESID 63 (Y): 0.264 0.115 0.812 0.018 0.511 0.459 RESID 64 (C): -0.477 -0.040 -0.399 -6.453 10.937 0.718 RESID 65 (K): 1.007 0.006 0.266 -0.131 -0.284 0.056 RESID 66 (D): -1.836 0.073 -1.054 -0.899 0.272 -0.886 RESID 67 (N): -0.592 -0.029 ----- 0.320 0.565 -1.098 RESID 68 (P): ----- -0.205 1.089 0.961 0.317 ----- RESID 69 (E): -0.875 0.155 0.698 -1.757 -1.388 0.598 RESID 70 (T): 1.931 0.057 1.612 -1.986 1.518 -0.519 RESID 71 (N): 2.887 -0.018 1.442 0.400 0.173 0.788 RESID 72 (E): 1.000 -0.385 -0.226 2.341 -1.679 1.751 RESID 73 (C): -1.636 0.002 -0.306 -2.690 13.789 -0.421 RESID 74 (R): 2.692 0.213 -0.598 -0.230 0.961 -0.105 RESID 75 (T): -3.148 0.182 -0.642 -1.593 0.331 0.209 RESID 76 (Y): 2.003 0.109 -1.533 -2.507 0.147 -0.336 RESID 77 (D): 1.998 -0.020 -1.746 -0.185 -0.114 -0.099 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 18 Average Difference: -0.470 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 20 Average Difference: -0.037 +/- 0.159 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 18 Average Difference: 0.135 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 2.026 ppm Count: 20 Average Difference: 0.996 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 3.996 ppm Count: 20 Average Difference: -1.380 +/- 3.847 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 18 Average Difference: -0.102 +/- 0.695 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.406 1.174 RESID 58 (D): HA 4.970 4.970 4.752 0.218 RESID 58 (D): CA 52.040 52.040 53.455 -1.415 RESID 58 (D): CB 41.840 41.840 41.458 0.382 RESID 58 (D): H 8.600 8.600 8.271 0.330 RESID 59 (P): HA 4.440 4.440 4.252 0.188 RESID 59 (P): C 178.090 178.090 177.475 0.615 RESID 59 (P): CA 64.130 64.130 64.742 -0.612 RESID 59 (P): CB 32.210 32.210 31.766 0.444 RESID 60 (L): N 120.900 120.900 117.700 3.200 RESID 60 (L): HA 4.340 4.340 3.917 0.423 RESID 60 (L): C 177.750 177.750 178.779 -1.029 RESID 60 (L): CA 56.150 56.150 57.415 -1.265 RESID 60 (L): CB 41.680 41.680 41.245 0.435 RESID 60 (L): H 8.430 8.430 7.603 0.827 RESID 61 (E): N 120.390 120.390 120.263 0.127 RESID 61 (E): HA 3.910 3.910 3.858 0.052 RESID 61 (E): C 178.630 178.630 178.799 -0.169 RESID 61 (E): CA 59.450 59.450 60.084 -0.634 RESID 61 (E): CB 29.660 29.660 29.564 0.096 RESID 61 (E): H 7.960 7.960 8.460 -0.500 RESID 62 (E): N 118.100 118.100 118.857 -0.757 RESID 62 (E): HA 4.120 4.120 4.080 0.040 RESID 62 (E): C 178.320 178.320 179.126 -0.806 RESID 62 (E): CA 56.650 56.650 59.066 -2.416 RESID 62 (E): CB 29.580 29.580 29.334 0.246 RESID 62 (E): H 8.150 8.150 8.522 -0.372 RESID 63 (Y): N 120.940 120.940 120.863 0.077 RESID 63 (Y): HA 4.290 4.290 4.175 0.115 RESID 63 (Y): C 178.780 178.780 178.143 0.637 RESID 63 (Y): CA 61.510 61.510 61.658 -0.148 RESID 63 (Y): CB 38.590 38.590 37.980 0.610 RESID 63 (Y): H 8.080 8.080 7.696 0.384 RESID 64 (C): N 116.400 116.400 116.823 -0.423 RESID 64 (C): HA 4.540 4.540 4.615 -0.075 RESID 64 (C): C 176.760 176.760 177.173 -0.413 RESID 64 (C): CA 55.230 55.230 61.524 -6.294 RESID 64 (C): CB 36.570 36.570 25.679 10.891 RESID 64 (C): H 8.810 8.810 8.064 0.746 RESID 65 (K): N 121.420 121.420 120.449 0.971 RESID 65 (K): HA 4.070 4.070 4.067 0.003 RESID 65 (K): C 177.870 177.870 177.634 0.236 RESID 65 (K): CA 59.050 59.050 59.197 -0.147 RESID 65 (K): CB 32.000 32.000 32.243 -0.243 RESID 65 (K): H 7.700 7.700 7.615 0.085 RESID 66 (D): N 116.020 116.020 117.621 -1.601 RESID 66 (D): HA 4.680 4.680 4.588 0.092 RESID 66 (D): C 175.740 175.740 176.752 -1.012 RESID 66 (D): CA 54.990 54.990 55.502 -0.512 RESID 66 (D): CB 41.970 41.970 41.889 0.081 RESID 66 (D): H 7.180 7.180 8.010 -0.830 RESID 67 (N): N 117.170 117.170 117.890 -0.720 RESID 67 (N): HA 5.120 5.120 5.146 -0.026 RESID 67 (N): CA 51.600 51.600 51.324 0.276 RESID 67 (N): CB 39.850 39.850 39.325 0.525 RESID 67 (N): H 7.510 7.510 8.641 -1.131 RESID 68 (P): HA 4.400 4.400 4.616 -0.216 RESID 68 (P): C 177.710 177.710 176.697 1.013 RESID 68 (P): CA 65.240 65.240 64.284 0.956 RESID 68 (P): CB 32.230 32.230 31.913 0.317 RESID 69 (E): N 117.090 117.090 117.997 -0.907 RESID 69 (E): HA 4.390 4.390 4.298 0.092 RESID 69 (E): C 177.110 177.110 176.491 0.619 RESID 69 (E): CA 56.130 56.130 57.908 -1.778 RESID 69 (E): CB 28.850 28.850 30.258 -1.408 RESID 69 (E): H 8.740 8.740 8.172 0.568 RESID 70 (T): N 111.550 111.550 109.452 2.098 RESID 70 (T): HA 4.530 4.530 4.466 0.064 RESID 70 (T): C 176.260 176.260 174.743 1.517 RESID 70 (T): CA 61.400 61.400 63.330 -1.930 RESID 70 (T): CB 70.900 70.900 69.535 1.365 RESID 70 (T): H 7.350 7.350 7.864 -0.514 RESID 71 (N): N 122.700 122.700 120.115 2.585 RESID 71 (N): HA 4.380 4.380 4.384 -0.004 RESID 71 (N): C 177.720 177.720 176.335 1.385 RESID 71 (N): CA 56.760 56.760 56.292 0.468 RESID 71 (N): CB 38.330 38.330 38.196 0.134 RESID 71 (N): H 9.140 9.140 8.450 0.690 RESID 72 (E): N 118.080 118.080 116.704 1.376 RESID 72 (E): HA 4.230 4.230 4.609 -0.379 RESID 72 (E): C 176.810 176.810 177.279 -0.469 RESID 72 (E): CA 58.660 58.660 56.637 2.023 RESID 72 (E): CB 28.820 28.820 30.197 -1.377 RESID 72 (E): H 9.800 9.800 8.114 1.686 RESID 73 (C): N 117.020 117.020 118.882 -1.862 RESID 73 (C): HA 4.840 4.840 4.854 -0.014 RESID 73 (C): C 175.280 175.280 175.970 -0.690 RESID 73 (C): CA 55.370 55.370 58.101 -2.731 RESID 73 (C): CB 39.610 39.610 25.650 13.960 RESID 73 (C): H 7.690 7.690 8.145 -0.455 RESID 74 (R): N 121.930 121.930 119.269 2.661 RESID 74 (R): HA 4.400 4.400 4.383 0.017 RESID 74 (R): C 176.500 176.500 177.093 -0.593 RESID 74 (R): CA 57.120 57.120 57.712 -0.592 RESID 74 (R): CB 30.760 30.760 30.563 0.197 RESID 74 (R): H 7.790 7.790 8.057 -0.267 RESID 75 (T): N 113.200 113.200 113.299 -0.099 RESID 75 (T): HA 4.340 4.340 3.877 0.463 RESID 75 (T): C 174.100 174.100 175.413 -1.313 RESID 75 (T): CA 61.720 61.720 65.719 -3.999 RESID 75 (T): CB 69.700 69.700 67.267 2.433 RESID 75 (T): H 8.100 8.100 7.859 0.241 RESID 76 (Y): N 121.920 121.920 122.486 -0.566 RESID 76 (Y): HA 4.590 4.590 4.296 0.294 RESID 76 (Y): C 175.280 175.280 176.496 -1.216 RESID 76 (Y): CA 57.920 57.920 60.230 -2.309 RESID 76 (Y): CB 39.080 39.080 38.779 0.301 RESID 76 (Y): H 8.060 8.060 8.327 -0.267 RESID 77 (D): N 122.130 122.130 118.184 3.946 RESID 77 (D): HA 4.630 4.630 4.499 0.131 RESID 77 (D): C 174.820 174.820 174.358 0.462 RESID 77 (D): CA 54.300 54.300 55.002 -0.702 RESID 77 (D): CB 41.200 41.200 41.761 -0.561 RESID 77 (D): H 8.310 8.310 8.467 -0.157 N HA C CA CB H RESID 59 (P): ----- 0.188 0.615 -0.612 0.444 ----- RESID 60 (L): 3.200 0.423 -1.029 -1.265 0.435 0.827 RESID 61 (E): 0.127 0.052 -0.169 -0.634 0.096 -0.500 RESID 62 (E): -0.757 0.040 -0.806 -2.416 0.246 -0.372 RESID 63 (Y): 0.077 0.115 0.637 -0.148 0.610 0.384 RESID 64 (C): -0.423 -0.075 -0.413 -6.294 10.891 0.746 RESID 65 (K): 0.971 0.003 0.236 -0.147 -0.243 0.085 RESID 66 (D): -1.601 0.092 -1.012 -0.512 0.081 -0.830 RESID 67 (N): -0.720 -0.026 ----- 0.276 0.525 -1.131 RESID 68 (P): ----- -0.216 1.013 0.956 0.317 ----- RESID 69 (E): -0.907 0.092 0.619 -1.778 -1.408 0.568 RESID 70 (T): 2.098 0.064 1.517 -1.930 1.365 -0.514 RESID 71 (N): 2.585 -0.004 1.385 0.468 0.134 0.690 RESID 72 (E): 1.376 -0.379 -0.469 2.023 -1.377 1.686 RESID 73 (C): -1.862 -0.014 -0.690 -2.731 13.960 -0.455 RESID 74 (R): 2.661 0.017 -0.593 -0.592 0.197 -0.267 RESID 75 (T): -0.099 0.463 -1.313 -3.999 2.433 0.241 RESID 76 (Y): -0.566 0.294 -1.216 -2.309 0.301 -0.267 RESID 77 (D): 3.946 0.131 0.462 -0.702 -0.561 -0.157 DATA CS_STAT_INFO N RMS: 1.774 ppm Count: 18 Average Difference: -0.627 +/- 1.708 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 20 Average Difference: -0.074 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 18 Average Difference: 0.068 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 2.144 ppm Count: 20 Average Difference: 1.188 +/- 1.831 ppm DATA CS_STAT_INFO CB RMS: 4.044 ppm Count: 20 Average Difference: -1.441 +/- 3.876 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 18 Average Difference: -0.059 +/- 0.692 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.546 1.034 RESID 58 (D): HA 4.970 4.970 4.852 0.118 RESID 58 (D): CA 52.040 52.040 52.804 -0.764 RESID 58 (D): CB 41.840 41.840 41.406 0.435 RESID 58 (D): H 8.600 8.600 8.410 0.190 RESID 59 (P): HA 4.440 4.440 4.263 0.177 RESID 59 (P): C 178.090 178.090 178.080 0.010 RESID 59 (P): CA 64.130 64.130 64.853 -0.723 RESID 59 (P): CB 32.210 32.210 31.954 0.256 RESID 60 (L): N 120.900 120.900 119.518 1.382 RESID 60 (L): HA 4.340 4.340 4.065 0.275 RESID 60 (L): C 177.750 177.750 178.626 -0.876 RESID 60 (L): CA 56.150 56.150 57.777 -1.627 RESID 60 (L): CB 41.680 41.680 41.792 -0.112 RESID 60 (L): H 8.430 8.430 7.654 0.776 RESID 61 (E): N 120.390 120.390 119.434 0.956 RESID 61 (E): HA 3.910 3.910 4.063 -0.153 RESID 61 (E): C 178.630 178.630 179.079 -0.449 RESID 61 (E): CA 59.450 59.450 59.355 0.095 RESID 61 (E): CB 29.660 29.660 29.570 0.090 RESID 61 (E): H 7.960 7.960 8.415 -0.455 RESID 62 (E): N 118.100 118.100 119.239 -1.139 RESID 62 (E): HA 4.120 4.120 4.092 0.028 RESID 62 (E): C 178.320 178.320 179.218 -0.898 RESID 62 (E): CA 56.650 56.650 58.966 -2.316 RESID 62 (E): CB 29.580 29.580 29.151 0.429 RESID 62 (E): H 8.150 8.150 7.943 0.207 RESID 63 (Y): N 120.940 120.940 120.620 0.320 RESID 63 (Y): HA 4.290 4.290 4.244 0.046 RESID 63 (Y): C 178.780 178.780 177.659 1.121 RESID 63 (Y): CA 61.510 61.510 61.839 -0.329 RESID 63 (Y): CB 38.590 38.590 38.309 0.281 RESID 63 (Y): H 8.080 8.080 7.830 0.250 RESID 64 (C): N 116.400 116.400 117.146 -0.746 RESID 64 (C): HA 4.540 4.540 4.452 0.088 RESID 64 (C): C 176.760 176.760 177.391 -0.631 RESID 64 (C): CA 55.230 55.230 61.157 -5.927 RESID 64 (C): CB 36.570 36.570 25.544 11.026 RESID 64 (C): H 8.810 8.810 8.067 0.743 RESID 65 (K): N 121.420 121.420 119.404 2.016 RESID 65 (K): HA 4.070 4.070 4.207 -0.138 RESID 65 (K): C 177.870 177.870 177.483 0.387 RESID 65 (K): CA 59.050 59.050 58.684 0.366 RESID 65 (K): CB 32.000 32.000 32.342 -0.341 RESID 65 (K): H 7.700 7.700 7.424 0.276 RESID 66 (D): N 116.020 116.020 118.126 -2.106 RESID 66 (D): HA 4.680 4.680 4.723 -0.043 RESID 66 (D): C 175.740 175.740 176.178 -0.438 RESID 66 (D): CA 54.990 54.990 54.432 0.558 RESID 66 (D): CB 41.970 41.970 41.687 0.284 RESID 66 (D): H 7.180 7.180 8.083 -0.903 RESID 67 (N): N 117.170 117.170 119.914 -2.744 RESID 67 (N): HA 5.120 5.120 5.068 0.052 RESID 67 (N): CA 51.600 51.600 51.190 0.410 RESID 67 (N): CB 39.850 39.850 39.257 0.593 RESID 67 (N): H 7.510 7.510 8.368 -0.858 RESID 68 (P): HA 4.400 4.400 4.120 0.280 RESID 68 (P): C 177.710 177.710 177.163 0.547 RESID 68 (P): CA 65.240 65.240 65.700 -0.460 RESID 68 (P): CB 32.230 32.230 31.655 0.574 RESID 69 (E): N 117.090 117.090 114.007 3.083 RESID 69 (E): HA 4.390 4.390 4.383 0.007 RESID 69 (E): C 177.110 177.110 176.183 0.927 RESID 69 (E): CA 56.130 56.130 57.595 -1.465 RESID 69 (E): CB 28.850 28.850 30.143 -1.293 RESID 69 (E): H 8.740 8.740 8.552 0.188 RESID 70 (T): N 111.550 111.550 110.304 1.246 RESID 70 (T): HA 4.530 4.530 4.479 0.051 RESID 70 (T): C 176.260 176.260 175.037 1.223 RESID 70 (T): CA 61.400 61.400 62.685 -1.285 RESID 70 (T): CB 70.900 70.900 69.112 1.788 RESID 70 (T): H 7.350 7.350 7.795 -0.445 RESID 71 (N): N 122.700 122.700 121.175 1.525 RESID 71 (N): HA 4.380 4.380 4.736 -0.356 RESID 71 (N): C 177.720 177.720 176.790 0.930 RESID 71 (N): CA 56.760 56.760 54.817 1.943 RESID 71 (N): CB 38.330 38.330 39.207 -0.877 RESID 71 (N): H 9.140 9.140 8.977 0.163 RESID 72 (E): N 118.080 118.080 117.249 0.831 RESID 72 (E): HA 4.230 4.230 4.477 -0.247 RESID 72 (E): C 176.810 176.810 177.712 -0.902 RESID 72 (E): CA 58.660 58.660 56.864 1.796 RESID 72 (E): CB 28.820 28.820 29.463 -0.643 RESID 72 (E): H 9.800 9.800 7.793 2.007 RESID 73 (C): N 117.020 117.020 119.178 -2.158 RESID 73 (C): HA 4.840 4.840 4.210 0.630 RESID 73 (C): C 175.280 175.280 176.001 -0.721 RESID 73 (C): CA 55.370 55.370 61.030 -5.660 RESID 73 (C): CB 39.610 39.610 26.265 13.345 RESID 73 (C): H 7.690 7.690 8.461 -0.771 RESID 74 (R): N 121.930 121.930 120.364 1.566 RESID 74 (R): HA 4.400 4.400 4.210 0.190 RESID 74 (R): C 176.500 176.500 176.487 0.013 RESID 74 (R): CA 57.120 57.120 57.411 -0.291 RESID 74 (R): CB 30.760 30.760 30.069 0.691 RESID 74 (R): H 7.790 7.790 7.806 -0.016 RESID 75 (T): N 113.200 113.200 116.700 -3.500 RESID 75 (T): HA 4.340 4.340 4.183 0.158 RESID 75 (T): C 174.100 174.100 173.760 0.340 RESID 75 (T): CA 61.720 61.720 61.596 0.124 RESID 75 (T): CB 69.700 69.700 69.542 0.158 RESID 75 (T): H 8.100 8.100 7.589 0.511 RESID 76 (Y): N 121.920 121.920 117.711 4.209 RESID 76 (Y): HA 4.590 4.590 4.420 0.170 RESID 76 (Y): C 175.280 175.280 175.684 -0.404 RESID 76 (Y): CA 57.920 57.920 58.085 -0.165 RESID 76 (Y): CB 39.080 39.080 38.380 0.700 RESID 76 (Y): H 8.060 8.060 6.916 1.144 RESID 77 (D): N 122.130 122.130 119.631 2.499 RESID 77 (D): HA 4.630 4.630 4.739 -0.109 RESID 77 (D): C 174.820 174.820 175.408 -0.588 RESID 77 (D): CA 54.300 54.300 54.106 0.194 RESID 77 (D): CB 41.200 41.200 41.043 0.157 RESID 77 (D): H 8.310 8.310 8.630 -0.320 N HA C CA CB H RESID 59 (P): ----- 0.177 0.010 -0.723 0.256 ----- RESID 60 (L): 1.382 0.275 -0.876 -1.627 -0.112 0.776 RESID 61 (E): 0.956 -0.153 -0.449 0.095 0.090 -0.455 RESID 62 (E): -1.139 0.028 -0.898 -2.316 0.429 0.207 RESID 63 (Y): 0.320 0.046 1.121 -0.329 0.281 0.250 RESID 64 (C): -0.746 0.088 -0.631 -5.927 11.026 0.743 RESID 65 (K): 2.016 -0.138 0.387 0.366 -0.341 0.276 RESID 66 (D): -2.106 -0.043 -0.438 0.558 0.284 -0.903 RESID 67 (N): -2.744 0.052 ----- 0.410 0.593 -0.858 RESID 68 (P): ----- 0.280 0.547 -0.460 0.574 ----- RESID 69 (E): 3.083 0.007 0.927 -1.465 -1.293 0.188 RESID 70 (T): 1.246 0.051 1.223 -1.285 1.788 -0.445 RESID 71 (N): 1.525 -0.356 0.930 1.943 -0.877 0.163 RESID 72 (E): 0.831 -0.247 -0.902 1.796 -0.643 2.007 RESID 73 (C): -2.158 0.630 -0.721 -5.660 13.345 -0.771 RESID 74 (R): 1.566 0.190 0.013 -0.291 0.691 -0.016 RESID 75 (T): -3.500 0.158 0.340 0.124 0.158 0.511 RESID 76 (Y): 4.209 0.170 -0.404 -0.165 0.700 1.144 RESID 77 (D): 2.499 -0.109 -0.588 0.194 0.157 -0.320 DATA CS_STAT_INFO N RMS: 2.099 ppm Count: 18 Average Difference: -0.460 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 20 Average Difference: -0.061 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.717 ppm Count: 18 Average Difference: 0.023 +/- 0.737 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 20 Average Difference: 0.776 +/- 2.002 ppm DATA CS_STAT_INFO CB RMS: 3.925 ppm Count: 20 Average Difference: -1.377 +/- 3.771 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 18 Average Difference: -0.149 +/- 0.739 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 58 (D): N 123.580 123.580 122.893 0.687 RESID 58 (D): HA 4.970 4.970 4.805 0.165 RESID 58 (D): CA 52.040 52.040 52.968 -0.928 RESID 58 (D): CB 41.840 41.840 41.289 0.551 RESID 58 (D): H 8.600 8.600 8.288 0.312 RESID 59 (P): HA 4.440 4.440 4.316 0.124 RESID 59 (P): C 178.090 178.090 177.374 0.716 RESID 59 (P): CA 64.130 64.130 64.606 -0.476 RESID 59 (P): CB 32.210 32.210 31.977 0.233 RESID 60 (L): N 120.900 120.900 117.691 3.209 RESID 60 (L): HA 4.340 4.340 3.869 0.471 RESID 60 (L): C 177.750 177.750 178.241 -0.491 RESID 60 (L): CA 56.150 56.150 57.520 -1.370 RESID 60 (L): CB 41.680 41.680 41.377 0.304 RESID 60 (L): H 8.430 8.430 7.544 0.886 RESID 61 (E): N 120.390 120.390 118.644 1.746 RESID 61 (E): HA 3.910 3.910 3.701 0.209 RESID 61 (E): C 178.630 178.630 178.599 0.031 RESID 61 (E): CA 59.450 59.450 59.210 0.240 RESID 61 (E): CB 29.660 29.660 28.876 0.784 RESID 61 (E): H 7.960 7.960 7.781 0.179 RESID 62 (E): N 118.100 118.100 118.532 -0.432 RESID 62 (E): HA 4.120 4.120 3.903 0.217 RESID 62 (E): C 178.320 178.320 179.105 -0.785 RESID 62 (E): CA 56.650 56.650 59.673 -3.023 RESID 62 (E): CB 29.580 29.580 29.406 0.174 RESID 62 (E): H 8.150 8.150 7.485 0.665 RESID 63 (Y): N 120.940 120.940 115.709 5.231 RESID 63 (Y): HA 4.290 4.290 4.613 -0.323 RESID 63 (Y): C 178.780 178.780 177.604 1.176 RESID 63 (Y): CA 61.510 61.510 59.338 2.172 RESID 63 (Y): CB 38.590 38.590 36.867 1.723 RESID 63 (Y): H 8.080 8.080 7.290 0.790 RESID 64 (C): N 116.400 116.400 119.480 -3.080 RESID 64 (C): HA 4.540 4.540 4.224 0.316 RESID 64 (C): C 176.760 176.760 176.659 0.101 RESID 64 (C): CA 55.230 55.230 63.319 -8.088 RESID 64 (C): CB 36.570 36.570 25.731 10.839 RESID 64 (C): H 8.810 8.810 7.334 1.476 RESID 65 (K): N 121.420 121.420 117.886 3.534 RESID 65 (K): HA 4.070 4.070 4.211 -0.141 RESID 65 (K): C 177.870 177.870 177.886 -0.016 RESID 65 (K): CA 59.050 59.050 58.655 0.395 RESID 65 (K): CB 32.000 32.000 32.579 -0.579 RESID 65 (K): H 7.700 7.700 7.802 -0.102 RESID 66 (D): N 116.020 116.020 118.655 -2.635 RESID 66 (D): HA 4.680 4.680 4.529 0.151 RESID 66 (D): C 175.740 175.740 177.299 -1.559 RESID 66 (D): CA 54.990 54.990 56.034 -1.044 RESID 66 (D): CB 41.970 41.970 41.033 0.937 RESID 66 (D): H 7.180 7.180 8.100 -0.920 RESID 67 (N): N 117.170 117.170 119.184 -2.014 RESID 67 (N): HA 5.120 5.120 5.055 0.065 RESID 67 (N): CA 51.600 51.600 51.198 0.402 RESID 67 (N): CB 39.850 39.850 39.027 0.823 RESID 67 (N): H 7.510 7.510 8.741 -1.231 RESID 68 (P): HA 4.400 4.400 4.394 0.006 RESID 68 (P): C 177.710 177.710 176.862 0.848 RESID 68 (P): CA 65.240 65.240 64.907 0.333 RESID 68 (P): CB 32.230 32.230 32.163 0.067 RESID 69 (E): N 117.090 117.090 118.072 -0.982 RESID 69 (E): HA 4.390 4.390 4.451 -0.061 RESID 69 (E): C 177.110 177.110 176.764 0.346 RESID 69 (E): CA 56.130 56.130 58.393 -2.263 RESID 69 (E): CB 28.850 28.850 30.476 -1.626 RESID 69 (E): H 8.740 8.740 8.485 0.255 RESID 70 (T): N 111.550 111.550 110.217 1.333 RESID 70 (T): HA 4.530 4.530 4.410 0.120 RESID 70 (T): C 176.260 176.260 174.573 1.687 RESID 70 (T): CA 61.400 61.400 63.611 -2.211 RESID 70 (T): CB 70.900 70.900 70.215 0.685 RESID 70 (T): H 7.350 7.350 8.240 -0.890 RESID 71 (N): N 122.700 122.700 119.372 3.328 RESID 71 (N): HA 4.380 4.380 4.452 -0.072 RESID 71 (N): C 177.720 177.720 176.515 1.205 RESID 71 (N): CA 56.760 56.760 54.498 2.262 RESID 71 (N): CB 38.330 38.330 37.705 0.625 RESID 71 (N): H 9.140 9.140 8.692 0.448 RESID 72 (E): N 118.080 118.080 119.810 -1.730 RESID 72 (E): HA 4.230 4.230 4.433 -0.203 RESID 72 (E): C 176.810 176.810 176.366 0.444 RESID 72 (E): CA 58.660 58.660 58.708 -0.048 RESID 72 (E): CB 28.820 28.820 29.526 -0.706 RESID 72 (E): H 9.800 9.800 8.448 1.352 RESID 73 (C): N 117.020 117.020 116.903 0.117 RESID 73 (C): HA 4.840 4.840 4.926 -0.086 RESID 73 (C): C 175.280 175.280 175.891 -0.611 RESID 73 (C): CA 55.370 55.370 58.627 -3.257 RESID 73 (C): CB 39.610 39.610 26.603 13.007 RESID 73 (C): H 7.690 7.690 7.935 -0.245 RESID 74 (R): N 121.930 121.930 120.651 1.279 RESID 74 (R): HA 4.400 4.400 4.487 -0.087 RESID 74 (R): C 176.500 176.500 177.628 -1.128 RESID 74 (R): CA 57.120 57.120 58.434 -1.314 RESID 74 (R): CB 30.760 30.760 30.681 0.079 RESID 74 (R): H 7.790 7.790 7.901 -0.111 RESID 75 (T): N 113.200 113.200 113.772 -0.572 RESID 75 (T): HA 4.340 4.340 4.040 0.300 RESID 75 (T): C 174.100 174.100 174.960 -0.860 RESID 75 (T): CA 61.720 61.720 65.557 -3.837 RESID 75 (T): CB 69.700 69.700 69.078 0.622 RESID 75 (T): H 8.100 8.100 7.851 0.249 RESID 76 (Y): N 121.920 121.920 119.336 2.584 RESID 76 (Y): HA 4.590 4.590 4.087 0.503 RESID 76 (Y): C 175.280 175.280 174.941 0.339 RESID 76 (Y): CA 57.920 57.920 60.449 -2.529 RESID 76 (Y): CB 39.080 39.080 37.099 1.981 RESID 76 (Y): H 8.060 8.060 8.361 -0.301 RESID 77 (D): N 122.130 122.130 122.692 -0.562 RESID 77 (D): HA 4.630 4.630 4.030 0.600 RESID 77 (D): C 174.820 174.820 176.616 -1.796 RESID 77 (D): CA 54.300 54.300 53.398 0.902 RESID 77 (D): CB 41.200 41.200 40.938 0.262 RESID 77 (D): H 8.310 8.310 7.911 0.399 N HA C CA CB H RESID 59 (P): ----- 0.124 0.716 -0.476 0.233 ----- RESID 60 (L): 3.209 0.471 -0.491 -1.370 0.304 0.886 RESID 61 (E): 1.746 0.209 0.031 0.240 0.784 0.179 RESID 62 (E): -0.432 0.217 -0.785 -3.023 0.174 0.665 RESID 63 (Y): 5.231 -0.323 1.176 2.172 1.723 0.790 RESID 64 (C): -3.080 0.316 0.101 -8.088 10.839 1.476 RESID 65 (K): 3.534 -0.141 -0.016 0.395 -0.579 -0.102 RESID 66 (D): -2.635 0.151 -1.559 -1.044 0.937 -0.920 RESID 67 (N): -2.014 0.065 ----- 0.402 0.823 -1.231 RESID 68 (P): ----- 0.006 0.848 0.333 0.067 ----- RESID 69 (E): -0.982 -0.061 0.346 -2.263 -1.626 0.255 RESID 70 (T): 1.333 0.120 1.687 -2.211 0.685 -0.890 RESID 71 (N): 3.328 -0.072 1.205 2.262 0.625 0.448 RESID 72 (E): -1.730 -0.203 0.444 -0.048 -0.706 1.352 RESID 73 (C): 0.117 -0.086 -0.611 -3.257 13.007 -0.245 RESID 74 (R): 1.279 -0.087 -1.128 -1.314 0.079 -0.111 RESID 75 (T): -0.572 0.300 -0.860 -3.837 0.622 0.249 RESID 76 (Y): 2.584 0.503 0.339 -2.529 1.981 -0.301 RESID 77 (D): -0.562 0.600 -1.796 0.902 0.262 0.399 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 18 Average Difference: -0.613 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 20 Average Difference: -0.114 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 18 Average Difference: 0.020 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 2.581 ppm Count: 20 Average Difference: 1.184 +/- 2.353 ppm DATA CS_STAT_INFO CB RMS: 3.879 ppm Count: 20 Average Difference: -1.539 +/- 3.654 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 18 Average Difference: -0.178 +/- 0.737 ppm