For BMRB entry 18141: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.397 -0.027 RESID 2 (P): CA 62.800 62.800 62.541 0.259 RESID 3 (Y): N 120.600 120.600 117.790 2.810 RESID 3 (Y): HA 4.310 4.310 4.101 0.209 RESID 3 (Y): H 8.160 8.160 7.563 0.597 RESID 4 (C): N 119.100 119.100 121.797 -2.697 RESID 4 (C): HA 3.330 3.330 4.105 -0.775 RESID 4 (C): CA 53.500 53.500 60.339 -6.839 RESID 4 (C): H 7.700 7.700 8.194 -0.494 RESID 5 (G): N 107.900 107.900 104.353 3.547 RESID 5 (G): CA 43.700 43.700 45.638 -1.938 RESID 5 (G): H 5.930 5.930 8.020 -2.090 RESID 6 (Q): N 114.200 114.200 120.727 -6.527 RESID 6 (Q): HA 4.420 4.420 4.582 -0.162 RESID 6 (Q): CA 56.200 56.200 56.908 -0.708 RESID 6 (Q): H 8.710 8.710 8.552 0.158 RESID 7 (T): N 106.600 106.600 107.250 -0.650 RESID 7 (T): HA 4.780 4.780 4.660 0.120 RESID 7 (T): CA 58.700 58.700 59.404 -0.704 RESID 7 (T): H 7.300 7.300 7.452 -0.152 RESID 8 (G): N 110.400 110.400 106.772 3.628 RESID 8 (G): CA 48.000 48.000 46.257 1.743 RESID 8 (G): H 9.260 9.260 8.382 0.878 RESID 9 (A): N 123.400 123.400 125.437 -2.037 RESID 9 (A): HA 4.090 4.090 3.950 0.140 RESID 9 (A): CA 55.600 55.600 55.355 0.245 RESID 9 (A): H 8.490 8.490 8.235 0.255 RESID 10 (E): N 119.500 119.500 116.866 2.634 RESID 10 (E): HA 4.230 4.230 4.126 0.104 RESID 10 (E): CA 59.300 59.300 59.051 0.249 RESID 10 (E): H 7.790 7.790 7.828 -0.038 RESID 11 (C): N 118.300 118.300 120.871 -2.571 RESID 11 (C): HA 4.850 4.850 4.463 0.387 RESID 11 (C): H 8.460 8.460 7.655 0.805 RESID 12 (Y): N 121.800 121.800 120.152 1.648 RESID 12 (Y): HA 4.020 4.020 4.287 -0.267 RESID 12 (Y): H 8.860 8.860 9.016 -0.156 RESID 13 (S): N 114.500 114.500 115.327 -0.827 RESID 13 (S): HA 4.130 4.130 4.350 -0.220 RESID 13 (S): CA 62.600 62.600 60.917 1.683 RESID 13 (S): H 7.910 7.910 7.776 0.134 RESID 14 (W): N 122.400 122.400 124.224 -1.824 RESID 14 (W): HA 4.020 4.020 4.514 -0.494 RESID 14 (W): H 8.680 8.680 8.183 0.497 RESID 15 (C): N 120.500 120.500 117.490 3.010 RESID 15 (C): HA 3.530 3.530 3.610 -0.080 RESID 15 (C): CA 60.500 60.500 61.525 -1.025 RESID 15 (C): H 8.120 8.120 8.144 -0.024 RESID 16 (I): N 120.300 120.300 121.697 -1.397 RESID 16 (I): HA 3.930 3.930 4.124 -0.194 RESID 16 (I): CA 61.700 61.700 62.882 -1.182 RESID 16 (I): H 8.250 8.250 7.775 0.475 RESID 17 (K): N 121.700 121.700 120.331 1.369 RESID 17 (K): HA 4.100 4.100 3.967 0.133 RESID 17 (K): CA 58.100 58.100 58.740 -0.640 RESID 17 (K): H 7.800 7.800 7.890 -0.090 RESID 18 (Q): N 117.600 117.600 116.601 0.999 RESID 18 (Q): HA 4.030 4.030 4.007 0.023 RESID 18 (Q): H 7.240 7.240 7.319 -0.079 RESID 19 (D): N 121.800 121.800 117.973 3.827 RESID 19 (D): HA 4.320 4.320 4.291 0.029 RESID 19 (D): H 8.050 8.050 8.345 -0.295 RESID 20 (L): N 119.400 119.400 117.536 1.864 RESID 20 (L): HA 4.300 4.300 4.142 0.158 RESID 20 (L): H 6.430 6.430 7.933 -1.503 RESID 21 (S): N 115.500 115.500 109.100 6.400 RESID 21 (S): HA 4.290 4.290 4.498 -0.208 RESID 21 (S): H 8.260 8.260 7.661 0.599 RESID 22 (K): N 122.700 122.700 123.528 -0.828 RESID 22 (K): HA 4.020 4.020 4.181 -0.161 RESID 22 (K): H 8.690 8.690 8.740 -0.050 RESID 23 (D): N 117.000 117.000 119.349 -2.349 RESID 23 (D): HA 4.370 4.370 4.696 -0.326 RESID 23 (D): CA 55.300 55.300 55.488 -0.188 RESID 23 (D): H 8.260 8.260 7.800 0.460 RESID 24 (W): N 122.400 122.400 121.471 0.929 RESID 24 (W): HA 4.240 4.240 4.267 -0.027 RESID 24 (W): CA 59.300 59.300 60.730 -1.429 RESID 24 (W): H 7.910 7.910 7.783 0.127 RESID 25 (C): N 117.800 117.800 118.098 -0.298 RESID 25 (C): HA 4.890 4.890 2.995 1.895 RESID 25 (C): H 9.110 9.110 7.310 1.800 RESID 26 (C): N 120.700 120.700 119.810 0.890 RESID 26 (C): HA 4.530 4.530 3.925 0.605 RESID 26 (C): CA 58.900 58.900 62.707 -3.807 RESID 26 (C): H 8.940 8.940 7.830 1.110 RESID 27 (D): N 120.700 120.700 118.625 2.075 RESID 27 (D): HA 4.330 4.330 4.614 -0.284 RESID 27 (D): CA 57.100 57.100 56.171 0.929 RESID 27 (D): H 7.400 7.400 7.828 -0.428 RESID 28 (F): N 123.100 123.100 121.611 1.489 RESID 28 (F): HA 4.070 4.070 4.264 -0.194 RESID 28 (F): CA 60.200 60.200 60.660 -0.460 RESID 28 (F): H 8.590 8.590 7.602 0.988 RESID 29 (V): N 116.200 116.200 119.270 -3.070 RESID 29 (V): HA 3.120 3.120 2.956 0.164 RESID 29 (V): CA 66.100 66.100 64.945 1.155 RESID 29 (V): H 7.760 7.760 7.552 0.208 RESID 30 (K): N 117.300 117.300 116.682 0.618 RESID 30 (K): HA 4.260 4.260 4.026 0.234 RESID 30 (K): H 7.280 7.280 7.400 -0.120 RESID 31 (D): N 122.600 122.600 118.671 3.929 RESID 31 (D): HA 4.410 4.410 4.491 -0.081 RESID 31 (D): CA 56.800 56.800 55.861 0.939 RESID 31 (D): H 8.510 8.510 7.568 0.942 RESID 32 (I): N 112.500 112.500 120.330 -7.830 RESID 32 (I): HA 4.310 4.310 3.955 0.354 RESID 32 (I): CA 62.800 62.800 59.927 2.873 RESID 32 (I): H 7.320 7.320 7.075 0.245 RESID 33 (R): N 114.200 114.200 116.356 -2.156 RESID 33 (R): HA 3.870 3.870 3.872 -0.002 RESID 33 (R): CA 56.600 56.600 56.983 -0.383 RESID 33 (R): H 7.880 7.880 7.767 0.113 RESID 34 (M): N 117.100 117.100 117.081 0.019 RESID 34 (M): HA 4.640 4.640 4.555 0.085 RESID 34 (M): CA 54.300 54.300 54.069 0.231 RESID 34 (M): H 7.570 7.570 7.585 -0.015 RESID 35 (N): N 118.000 118.000 120.083 -2.083 RESID 35 (N): HA 5.170 5.170 5.204 -0.034 RESID 35 (N): CA 50.400 50.400 50.605 -0.205 RESID 35 (N): H 8.390 8.390 8.655 -0.265 RESID 37 (P): HA 4.320 4.320 4.628 -0.308 RESID 37 (P): CA 61.200 61.200 62.057 -0.857 RESID 38 (A): N 114.400 114.400 120.784 -6.384 RESID 38 (A): HA 3.990 3.990 4.305 -0.315 RESID 38 (A): CA 54.400 54.400 52.508 1.892 RESID 38 (A): H 8.770 8.770 8.353 0.417 RESID 39 (D): N 112.400 112.400 115.323 -2.923 RESID 39 (D): HA 4.310 4.310 4.645 -0.335 RESID 39 (D): H 8.710 8.710 8.247 0.463 RESID 40 (K): N 117.000 117.000 119.294 -2.294 RESID 40 (K): HA 4.370 4.370 4.250 0.120 RESID 40 (K): CA 57.000 57.000 56.881 0.119 RESID 40 (K): H 6.990 6.990 8.065 -1.075 RESID 41 (C): N 121.600 121.600 121.547 0.053 RESID 41 (C): HA 5.180 5.180 4.929 0.251 RESID 41 (C): CA 50.900 50.900 55.895 -4.995 RESID 41 (C): H 7.520 7.520 8.250 -0.730 N HA C CA CB H RESID 3 (Y): 2.810 0.209 ----- ----- ----- 0.597 RESID 4 (C): -2.697 -0.775 ----- -6.839 ----- -0.494 RESID 5 (G): 3.547 ----- ----- -1.938 ----- -2.090 RESID 6 (Q): -6.527 -0.162 ----- -0.708 ----- 0.158 RESID 7 (T): -0.650 0.120 ----- -0.704 ----- -0.152 RESID 8 (G): 3.628 ----- ----- 1.743 ----- 0.878 RESID 9 (A): -2.037 0.140 ----- 0.245 ----- 0.255 RESID 10 (E): 2.634 0.104 ----- 0.249 ----- -0.038 RESID 11 (C): -2.571 0.387 ----- ----- ----- 0.805 RESID 12 (Y): 1.648 -0.267 ----- ----- ----- -0.156 RESID 13 (S): -0.827 -0.220 ----- 1.683 ----- 0.134 RESID 14 (W): -1.824 -0.494 ----- ----- ----- 0.497 RESID 15 (C): 3.010 -0.080 ----- -1.025 ----- -0.024 RESID 16 (I): -1.397 -0.194 ----- -1.182 ----- 0.475 RESID 17 (K): 1.369 0.133 ----- -0.640 ----- -0.090 RESID 18 (Q): 0.999 0.023 ----- ----- ----- -0.079 RESID 19 (D): 3.827 0.029 ----- ----- ----- -0.295 RESID 20 (L): 1.864 0.158 ----- ----- ----- -1.503 RESID 21 (S): 6.400 -0.208 ----- ----- ----- 0.599 RESID 22 (K): -0.828 -0.161 ----- ----- ----- -0.050 RESID 23 (D): -2.349 -0.326 ----- -0.188 ----- 0.460 RESID 24 (W): 0.929 -0.027 ----- -1.429 ----- 0.127 RESID 25 (C): -0.298 1.895 ----- ----- ----- 1.800 RESID 26 (C): 0.890 0.605 ----- -3.807 ----- 1.110 RESID 27 (D): 2.075 -0.284 ----- 0.929 ----- -0.428 RESID 28 (F): 1.489 -0.194 ----- -0.460 ----- 0.988 RESID 29 (V): -3.070 0.164 ----- 1.155 ----- 0.208 RESID 30 (K): 0.618 0.234 ----- ----- ----- -0.120 RESID 31 (D): 3.929 -0.081 ----- 0.939 ----- 0.942 RESID 32 (I): -7.830 0.354 ----- 2.873 ----- 0.245 RESID 33 (R): -2.156 -0.002 ----- -0.383 ----- 0.113 RESID 34 (M): 0.019 0.085 ----- 0.231 ----- -0.015 RESID 35 (N): -2.083 -0.034 ----- -0.205 ----- -0.265 RESID 37 (P): ----- -0.308 ----- -0.857 ----- ----- RESID 38 (A): -6.384 -0.315 ----- 1.892 ----- 0.417 RESID 39 (D): -2.923 -0.335 ----- ----- ----- 0.463 RESID 40 (K): -2.294 0.120 ----- 0.119 ----- -1.075 RESID 41 (C): 0.053 0.251 ----- -4.995 ----- -0.730 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 37 Average Difference: 0.189 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 41 Average Difference: 0.014 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.091 ppm Count: 27 Average Difference: 0.483 +/- 2.073 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 37 Average Difference: -0.099 +/- 0.715 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.651 -0.281 RESID 2 (P): CA 62.800 62.800 62.612 0.188 RESID 3 (Y): N 120.600 120.600 121.098 -0.498 RESID 3 (Y): HA 4.310 4.310 4.643 -0.333 RESID 3 (Y): H 8.160 8.160 8.241 -0.081 RESID 4 (C): N 119.100 119.100 125.405 -6.305 RESID 4 (C): HA 3.330 3.330 3.924 -0.594 RESID 4 (C): CA 53.500 53.500 59.475 -5.975 RESID 4 (C): H 7.700 7.700 9.334 -1.634 RESID 5 (G): N 107.900 107.900 104.937 2.963 RESID 5 (G): CA 43.700 43.700 44.806 -1.105 RESID 5 (G): H 5.930 5.930 7.718 -1.788 RESID 6 (Q): N 114.200 114.200 116.307 -2.107 RESID 6 (Q): HA 4.420 4.420 3.091 1.329 RESID 6 (Q): CA 56.200 56.200 57.093 -0.893 RESID 6 (Q): H 8.710 8.710 7.812 0.898 RESID 7 (T): N 106.600 106.600 106.116 0.484 RESID 7 (T): HA 4.780 4.780 4.669 0.111 RESID 7 (T): CA 58.700 58.700 60.515 -1.815 RESID 7 (T): H 7.300 7.300 7.072 0.228 RESID 8 (G): N 110.400 110.400 109.594 0.806 RESID 8 (G): CA 48.000 48.000 46.868 1.132 RESID 8 (G): H 9.260 9.260 8.795 0.465 RESID 9 (A): N 123.400 123.400 122.011 1.389 RESID 9 (A): HA 4.090 4.090 4.086 0.004 RESID 9 (A): CA 55.600 55.600 54.215 1.385 RESID 9 (A): H 8.490 8.490 8.414 0.076 RESID 10 (E): N 119.500 119.500 117.892 1.608 RESID 10 (E): HA 4.230 4.230 4.331 -0.101 RESID 10 (E): CA 59.300 59.300 58.855 0.445 RESID 10 (E): H 7.790 7.790 7.838 -0.048 RESID 11 (C): N 118.300 118.300 119.287 -0.987 RESID 11 (C): HA 4.850 4.850 4.374 0.476 RESID 11 (C): H 8.460 8.460 7.776 0.684 RESID 12 (Y): N 121.800 121.800 122.407 -0.607 RESID 12 (Y): HA 4.020 4.020 4.171 -0.151 RESID 12 (Y): H 8.860 8.860 7.898 0.962 RESID 13 (S): N 114.500 114.500 114.183 0.317 RESID 13 (S): HA 4.130 4.130 3.349 0.781 RESID 13 (S): CA 62.600 62.600 59.907 2.693 RESID 13 (S): H 7.910 7.910 7.572 0.338 RESID 14 (W): N 122.400 122.400 122.611 -0.211 RESID 14 (W): HA 4.020 4.020 4.382 -0.362 RESID 14 (W): H 8.680 8.680 8.235 0.445 RESID 15 (C): N 120.500 120.500 117.734 2.766 RESID 15 (C): HA 3.530 3.530 3.477 0.053 RESID 15 (C): CA 60.500 60.500 60.783 -0.283 RESID 15 (C): H 8.120 8.120 7.835 0.285 RESID 16 (I): N 120.300 120.300 119.909 0.391 RESID 16 (I): HA 3.930 3.930 3.934 -0.004 RESID 16 (I): CA 61.700 61.700 63.347 -1.647 RESID 16 (I): H 8.250 8.250 7.351 0.899 RESID 17 (K): N 121.700 121.700 120.555 1.145 RESID 17 (K): HA 4.100 4.100 3.955 0.145 RESID 17 (K): CA 58.100 58.100 58.372 -0.272 RESID 17 (K): H 7.800 7.800 8.298 -0.498 RESID 18 (Q): N 117.600 117.600 117.789 -0.189 RESID 18 (Q): HA 4.030 4.030 3.911 0.119 RESID 18 (Q): H 7.240 7.240 7.401 -0.161 RESID 19 (D): N 121.800 121.800 116.599 5.201 RESID 19 (D): HA 4.320 4.320 4.211 0.109 RESID 19 (D): H 8.050 8.050 7.559 0.491 RESID 20 (L): N 119.400 119.400 115.651 3.749 RESID 20 (L): HA 4.300 4.300 4.520 -0.220 RESID 20 (L): H 6.430 6.430 8.322 -1.892 RESID 21 (S): N 115.500 115.500 112.282 3.218 RESID 21 (S): HA 4.290 4.290 4.523 -0.233 RESID 21 (S): H 8.260 8.260 7.460 0.800 RESID 22 (K): N 122.700 122.700 122.376 0.324 RESID 22 (K): HA 4.020 4.020 4.120 -0.100 RESID 22 (K): H 8.690 8.690 8.748 -0.058 RESID 23 (D): N 117.000 117.000 118.510 -1.510 RESID 23 (D): HA 4.370 4.370 4.489 -0.119 RESID 23 (D): CA 55.300 55.300 56.855 -1.555 RESID 23 (D): H 8.260 8.260 8.758 -0.498 RESID 24 (W): N 122.400 122.400 121.786 0.614 RESID 24 (W): HA 4.240 4.240 4.306 -0.066 RESID 24 (W): CA 59.300 59.300 60.781 -1.480 RESID 24 (W): H 7.910 7.910 8.087 -0.177 RESID 25 (C): N 117.800 117.800 117.924 -0.124 RESID 25 (C): HA 4.890 4.890 4.427 0.463 RESID 25 (C): H 9.110 9.110 7.982 1.128 RESID 26 (C): N 120.700 120.700 121.266 -0.566 RESID 26 (C): HA 4.530 4.530 4.184 0.346 RESID 26 (C): CA 58.900 58.900 63.809 -4.909 RESID 26 (C): H 8.940 8.940 8.213 0.727 RESID 27 (D): N 120.700 120.700 119.074 1.626 RESID 27 (D): HA 4.330 4.330 4.582 -0.252 RESID 27 (D): CA 57.100 57.100 56.130 0.970 RESID 27 (D): H 7.400 7.400 8.169 -0.769 RESID 28 (F): N 123.100 123.100 121.657 1.443 RESID 28 (F): HA 4.070 4.070 4.373 -0.303 RESID 28 (F): CA 60.200 60.200 61.489 -1.289 RESID 28 (F): H 8.590 8.590 7.851 0.739 RESID 29 (V): N 116.200 116.200 115.680 0.520 RESID 29 (V): HA 3.120 3.120 3.660 -0.540 RESID 29 (V): CA 66.100 66.100 66.930 -0.830 RESID 29 (V): H 7.760 7.760 8.549 -0.789 RESID 30 (K): N 117.300 117.300 119.362 -2.062 RESID 30 (K): HA 4.260 4.260 4.450 -0.190 RESID 30 (K): H 7.280 7.280 7.634 -0.354 RESID 31 (D): N 122.600 122.600 120.710 1.890 RESID 31 (D): HA 4.410 4.410 4.459 -0.049 RESID 31 (D): CA 56.800 56.800 56.382 0.418 RESID 31 (D): H 8.510 8.510 7.771 0.739 RESID 32 (I): N 112.500 112.500 113.301 -0.801 RESID 32 (I): HA 4.310 4.310 4.237 0.073 RESID 32 (I): CA 62.800 62.800 60.518 2.282 RESID 32 (I): H 7.320 7.320 7.254 0.066 RESID 33 (R): N 114.200 114.200 117.196 -2.996 RESID 33 (R): HA 3.870 3.870 3.911 -0.041 RESID 33 (R): CA 56.600 56.600 57.591 -0.991 RESID 33 (R): H 7.880 7.880 7.616 0.264 RESID 34 (M): N 117.100 117.100 117.438 -0.338 RESID 34 (M): HA 4.640 4.640 4.608 0.032 RESID 34 (M): CA 54.300 54.300 53.058 1.242 RESID 34 (M): H 7.570 7.570 7.599 -0.029 RESID 35 (N): N 118.000 118.000 120.604 -2.604 RESID 35 (N): HA 5.170 5.170 5.099 0.071 RESID 35 (N): CA 50.400 50.400 49.758 0.642 RESID 35 (N): H 8.390 8.390 8.627 -0.237 RESID 37 (P): HA 4.320 4.320 4.516 -0.196 RESID 37 (P): CA 61.200 61.200 62.273 -1.073 RESID 38 (A): N 114.400 114.400 126.505 -12.105 RESID 38 (A): HA 3.990 3.990 4.157 -0.167 RESID 38 (A): CA 54.400 54.400 54.162 0.238 RESID 38 (A): H 8.770 8.770 8.499 0.271 RESID 39 (D): N 112.400 112.400 117.558 -5.158 RESID 39 (D): HA 4.310 4.310 4.539 -0.229 RESID 39 (D): H 8.710 8.710 8.245 0.465 RESID 40 (K): N 117.000 117.000 118.640 -1.640 RESID 40 (K): HA 4.370 4.370 4.347 0.023 RESID 40 (K): CA 57.000 57.000 56.722 0.278 RESID 40 (K): H 6.990 6.990 7.850 -0.860 RESID 41 (C): N 121.600 121.600 119.791 1.809 RESID 41 (C): HA 5.180 5.180 4.777 0.403 RESID 41 (C): CA 50.900 50.900 54.685 -3.785 RESID 41 (C): H 7.520 7.520 7.599 -0.079 N HA C CA CB H RESID 3 (Y): -0.498 -0.333 ----- ----- ----- -0.081 RESID 4 (C): -6.305 -0.594 ----- -5.975 ----- -1.634 RESID 5 (G): 2.963 ----- ----- -1.105 ----- -1.788 RESID 6 (Q): -2.107 1.329 ----- -0.893 ----- 0.898 RESID 7 (T): 0.484 0.111 ----- -1.815 ----- 0.228 RESID 8 (G): 0.806 ----- ----- 1.132 ----- 0.465 RESID 9 (A): 1.389 0.004 ----- 1.385 ----- 0.076 RESID 10 (E): 1.608 -0.101 ----- 0.445 ----- -0.048 RESID 11 (C): -0.987 0.476 ----- ----- ----- 0.684 RESID 12 (Y): -0.607 -0.151 ----- ----- ----- 0.962 RESID 13 (S): 0.317 0.781 ----- 2.693 ----- 0.338 RESID 14 (W): -0.211 -0.362 ----- ----- ----- 0.445 RESID 15 (C): 2.766 0.053 ----- -0.283 ----- 0.285 RESID 16 (I): 0.391 -0.004 ----- -1.647 ----- 0.899 RESID 17 (K): 1.145 0.145 ----- -0.272 ----- -0.498 RESID 18 (Q): -0.189 0.119 ----- ----- ----- -0.161 RESID 19 (D): 5.201 0.109 ----- ----- ----- 0.491 RESID 20 (L): 3.749 -0.220 ----- ----- ----- -1.892 RESID 21 (S): 3.218 -0.233 ----- ----- ----- 0.800 RESID 22 (K): 0.324 -0.100 ----- ----- ----- -0.058 RESID 23 (D): -1.510 -0.119 ----- -1.555 ----- -0.498 RESID 24 (W): 0.614 -0.066 ----- -1.480 ----- -0.177 RESID 25 (C): -0.124 0.463 ----- ----- ----- 1.128 RESID 26 (C): -0.566 0.346 ----- -4.909 ----- 0.727 RESID 27 (D): 1.626 -0.252 ----- 0.970 ----- -0.769 RESID 28 (F): 1.443 -0.303 ----- -1.289 ----- 0.739 RESID 29 (V): 0.520 -0.540 ----- -0.830 ----- -0.789 RESID 30 (K): -2.062 -0.190 ----- ----- ----- -0.354 RESID 31 (D): 1.890 -0.049 ----- 0.418 ----- 0.739 RESID 32 (I): -0.801 0.073 ----- 2.282 ----- 0.066 RESID 33 (R): -2.996 -0.041 ----- -0.991 ----- 0.264 RESID 34 (M): -0.338 0.032 ----- 1.242 ----- -0.029 RESID 35 (N): -2.604 0.071 ----- 0.642 ----- -0.237 RESID 37 (P): ----- -0.196 ----- -1.073 ----- ----- RESID 38 (A): -12.105 -0.167 ----- 0.238 ----- 0.271 RESID 39 (D): -5.158 -0.229 ----- ----- ----- 0.465 RESID 40 (K): -1.640 0.023 ----- 0.278 ----- -0.860 RESID 41 (C): 1.809 0.403 ----- -3.785 ----- -0.079 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 37 Average Difference: 0.231 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 41 Average Difference: -0.022 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.023 ppm Count: 27 Average Difference: 0.592 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 37 Average Difference: -0.028 +/- 0.744 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.702 -0.332 RESID 2 (P): CA 62.800 62.800 62.906 -0.106 RESID 3 (Y): N 120.600 120.600 124.479 -3.879 RESID 3 (Y): HA 4.310 4.310 4.609 -0.299 RESID 3 (Y): H 8.160 8.160 8.422 -0.262 RESID 4 (C): N 119.100 119.100 114.228 4.872 RESID 4 (C): HA 3.330 3.330 4.465 -1.135 RESID 4 (C): CA 53.500 53.500 59.113 -5.613 RESID 4 (C): H 7.700 7.700 8.045 -0.345 RESID 5 (G): N 107.900 107.900 109.665 -1.765 RESID 5 (G): CA 43.700 43.700 45.504 -1.804 RESID 5 (G): H 5.930 5.930 7.340 -1.410 RESID 6 (Q): N 114.200 114.200 120.405 -6.205 RESID 6 (Q): HA 4.420 4.420 4.127 0.293 RESID 6 (Q): CA 56.200 56.200 57.328 -1.128 RESID 6 (Q): H 8.710 8.710 8.790 -0.080 RESID 7 (T): N 106.600 106.600 107.436 -0.836 RESID 7 (T): HA 4.780 4.780 4.536 0.244 RESID 7 (T): CA 58.700 58.700 59.557 -0.857 RESID 7 (T): H 7.300 7.300 7.250 0.050 RESID 8 (G): N 110.400 110.400 106.919 3.481 RESID 8 (G): CA 48.000 48.000 46.459 1.540 RESID 8 (G): H 9.260 9.260 8.696 0.564 RESID 9 (A): N 123.400 123.400 121.303 2.097 RESID 9 (A): HA 4.090 4.090 4.072 0.018 RESID 9 (A): CA 55.600 55.600 53.823 1.777 RESID 9 (A): H 8.490 8.490 8.469 0.021 RESID 10 (E): N 119.500 119.500 117.795 1.705 RESID 10 (E): HA 4.230 4.230 4.335 -0.105 RESID 10 (E): CA 59.300 59.300 59.174 0.126 RESID 10 (E): H 7.790 7.790 7.979 -0.189 RESID 11 (C): N 118.300 118.300 117.896 0.404 RESID 11 (C): HA 4.850 4.850 4.466 0.384 RESID 11 (C): H 8.460 8.460 7.824 0.636 RESID 12 (Y): N 121.800 121.800 122.062 -0.262 RESID 12 (Y): HA 4.020 4.020 4.137 -0.117 RESID 12 (Y): H 8.860 8.860 8.152 0.708 RESID 13 (S): N 114.500 114.500 114.646 -0.146 RESID 13 (S): HA 4.130 4.130 3.675 0.455 RESID 13 (S): CA 62.600 62.600 60.854 1.746 RESID 13 (S): H 7.910 7.910 7.818 0.092 RESID 14 (W): N 122.400 122.400 122.745 -0.345 RESID 14 (W): HA 4.020 4.020 4.326 -0.306 RESID 14 (W): H 8.680 8.680 8.057 0.623 RESID 15 (C): N 120.500 120.500 118.007 2.493 RESID 15 (C): HA 3.530 3.530 3.287 0.243 RESID 15 (C): CA 60.500 60.500 61.579 -1.079 RESID 15 (C): H 8.120 8.120 8.186 -0.066 RESID 16 (I): N 120.300 120.300 120.097 0.203 RESID 16 (I): HA 3.930 3.930 4.026 -0.096 RESID 16 (I): CA 61.700 61.700 63.418 -1.718 RESID 16 (I): H 8.250 8.250 7.491 0.759 RESID 17 (K): N 121.700 121.700 121.110 0.590 RESID 17 (K): HA 4.100 4.100 3.897 0.203 RESID 17 (K): CA 58.100 58.100 58.328 -0.229 RESID 17 (K): H 7.800 7.800 8.124 -0.324 RESID 18 (Q): N 117.600 117.600 116.970 0.630 RESID 18 (Q): HA 4.030 4.030 4.152 -0.122 RESID 18 (Q): H 7.240 7.240 7.450 -0.210 RESID 19 (D): N 121.800 121.800 117.752 4.048 RESID 19 (D): HA 4.320 4.320 4.269 0.051 RESID 19 (D): H 8.050 8.050 8.136 -0.086 RESID 20 (L): N 119.400 119.400 115.771 3.629 RESID 20 (L): HA 4.300 4.300 4.534 -0.234 RESID 20 (L): H 6.430 6.430 8.127 -1.697 RESID 21 (S): N 115.500 115.500 113.411 2.089 RESID 21 (S): HA 4.290 4.290 4.460 -0.170 RESID 21 (S): H 8.260 8.260 7.484 0.776 RESID 22 (K): N 122.700 122.700 122.717 -0.017 RESID 22 (K): HA 4.020 4.020 4.308 -0.288 RESID 22 (K): H 8.690 8.690 8.619 0.071 RESID 23 (D): N 117.000 117.000 120.781 -3.781 RESID 23 (D): HA 4.370 4.370 4.611 -0.241 RESID 23 (D): CA 55.300 55.300 56.392 -1.092 RESID 23 (D): H 8.260 8.260 7.932 0.328 RESID 24 (W): N 122.400 122.400 121.267 1.133 RESID 24 (W): HA 4.240 4.240 4.278 -0.038 RESID 24 (W): CA 59.300 59.300 60.552 -1.252 RESID 24 (W): H 7.910 7.910 8.282 -0.372 RESID 25 (C): N 117.800 117.800 117.944 -0.144 RESID 25 (C): HA 4.890 4.890 3.730 1.160 RESID 25 (C): H 9.110 9.110 7.760 1.350 RESID 26 (C): N 120.700 120.700 120.845 -0.145 RESID 26 (C): HA 4.530 4.530 4.078 0.452 RESID 26 (C): CA 58.900 58.900 64.537 -5.637 RESID 26 (C): H 8.940 8.940 7.936 1.004 RESID 27 (D): N 120.700 120.700 118.762 1.938 RESID 27 (D): HA 4.330 4.330 4.575 -0.245 RESID 27 (D): CA 57.100 57.100 57.237 -0.137 RESID 27 (D): H 7.400 7.400 7.857 -0.457 RESID 28 (F): N 123.100 123.100 120.908 2.192 RESID 28 (F): HA 4.070 4.070 4.103 -0.033 RESID 28 (F): CA 60.200 60.200 60.890 -0.690 RESID 28 (F): H 8.590 8.590 7.162 1.428 RESID 29 (V): N 116.200 116.200 113.965 2.235 RESID 29 (V): HA 3.120 3.120 3.731 -0.611 RESID 29 (V): CA 66.100 66.100 65.820 0.280 RESID 29 (V): H 7.760 7.760 8.201 -0.441 RESID 30 (K): N 117.300 117.300 119.824 -2.524 RESID 30 (K): HA 4.260 4.260 4.082 0.178 RESID 30 (K): H 7.280 7.280 7.507 -0.227 RESID 31 (D): N 122.600 122.600 118.620 3.980 RESID 31 (D): HA 4.410 4.410 4.519 -0.109 RESID 31 (D): CA 56.800 56.800 55.975 0.825 RESID 31 (D): H 8.510 8.510 7.565 0.945 RESID 32 (I): N 112.500 112.500 113.639 -1.139 RESID 32 (I): HA 4.310 4.310 4.318 -0.008 RESID 32 (I): CA 62.800 62.800 60.297 2.503 RESID 32 (I): H 7.320 7.320 7.130 0.190 RESID 33 (R): N 114.200 114.200 118.600 -4.400 RESID 33 (R): HA 3.870 3.870 3.928 -0.058 RESID 33 (R): CA 56.600 56.600 57.399 -0.799 RESID 33 (R): H 7.880 7.880 7.903 -0.023 RESID 34 (M): N 117.100 117.100 115.992 1.108 RESID 34 (M): HA 4.640 4.640 4.753 -0.113 RESID 34 (M): CA 54.300 54.300 53.432 0.868 RESID 34 (M): H 7.570 7.570 7.914 -0.344 RESID 35 (N): N 118.000 118.000 118.930 -0.930 RESID 35 (N): HA 5.170 5.170 5.130 0.040 RESID 35 (N): CA 50.400 50.400 50.946 -0.546 RESID 35 (N): H 8.390 8.390 8.477 -0.087 RESID 37 (P): HA 4.320 4.320 4.428 -0.108 RESID 37 (P): CA 61.200 61.200 62.175 -0.975 RESID 38 (A): N 114.400 114.400 123.836 -9.436 RESID 38 (A): HA 3.990 3.990 4.259 -0.269 RESID 38 (A): CA 54.400 54.400 52.368 2.031 RESID 38 (A): H 8.770 8.770 8.364 0.406 RESID 39 (D): N 112.400 112.400 118.853 -6.453 RESID 39 (D): HA 4.310 4.310 4.615 -0.305 RESID 39 (D): H 8.710 8.710 7.985 0.725 RESID 40 (K): N 117.000 117.000 118.078 -1.078 RESID 40 (K): HA 4.370 4.370 4.494 -0.124 RESID 40 (K): CA 57.000 57.000 54.905 2.095 RESID 40 (K): H 6.990 6.990 8.268 -1.278 RESID 41 (C): N 121.600 121.600 120.695 0.905 RESID 41 (C): HA 5.180 5.180 4.823 0.357 RESID 41 (C): CA 50.900 50.900 56.033 -5.133 RESID 41 (C): H 7.520 7.520 7.837 -0.317 N HA C CA CB H RESID 3 (Y): -3.879 -0.299 ----- ----- ----- -0.262 RESID 4 (C): 4.872 -1.135 ----- -5.613 ----- -0.345 RESID 5 (G): -1.765 ----- ----- -1.804 ----- -1.410 RESID 6 (Q): -6.205 0.293 ----- -1.128 ----- -0.080 RESID 7 (T): -0.836 0.244 ----- -0.857 ----- 0.050 RESID 8 (G): 3.481 ----- ----- 1.540 ----- 0.564 RESID 9 (A): 2.097 0.018 ----- 1.777 ----- 0.021 RESID 10 (E): 1.705 -0.105 ----- 0.126 ----- -0.189 RESID 11 (C): 0.404 0.384 ----- ----- ----- 0.636 RESID 12 (Y): -0.262 -0.117 ----- ----- ----- 0.708 RESID 13 (S): -0.146 0.455 ----- 1.746 ----- 0.092 RESID 14 (W): -0.345 -0.306 ----- ----- ----- 0.623 RESID 15 (C): 2.493 0.243 ----- -1.079 ----- -0.066 RESID 16 (I): 0.203 -0.096 ----- -1.718 ----- 0.759 RESID 17 (K): 0.590 0.203 ----- -0.229 ----- -0.324 RESID 18 (Q): 0.630 -0.122 ----- ----- ----- -0.210 RESID 19 (D): 4.048 0.051 ----- ----- ----- -0.086 RESID 20 (L): 3.629 -0.234 ----- ----- ----- -1.697 RESID 21 (S): 2.089 -0.170 ----- ----- ----- 0.776 RESID 22 (K): -0.017 -0.288 ----- ----- ----- 0.071 RESID 23 (D): -3.781 -0.241 ----- -1.092 ----- 0.328 RESID 24 (W): 1.133 -0.038 ----- -1.252 ----- -0.372 RESID 25 (C): -0.144 1.160 ----- ----- ----- 1.350 RESID 26 (C): -0.145 0.452 ----- -5.637 ----- 1.004 RESID 27 (D): 1.938 -0.245 ----- -0.137 ----- -0.457 RESID 28 (F): 2.192 -0.033 ----- -0.690 ----- 1.428 RESID 29 (V): 2.235 -0.611 ----- 0.280 ----- -0.441 RESID 30 (K): -2.524 0.178 ----- ----- ----- -0.227 RESID 31 (D): 3.980 -0.109 ----- 0.825 ----- 0.945 RESID 32 (I): -1.139 -0.008 ----- 2.503 ----- 0.190 RESID 33 (R): -4.400 -0.058 ----- -0.799 ----- -0.023 RESID 34 (M): 1.108 -0.113 ----- 0.868 ----- -0.344 RESID 35 (N): -0.930 0.040 ----- -0.546 ----- -0.087 RESID 37 (P): ----- -0.108 ----- -0.975 ----- ----- RESID 38 (A): -9.436 -0.269 ----- 2.031 ----- 0.406 RESID 39 (D): -6.453 -0.305 ----- ----- ----- 0.725 RESID 40 (K): -1.078 -0.124 ----- 2.095 ----- -1.278 RESID 41 (C): 0.905 0.357 ----- -5.133 ----- -0.317 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 37 Average Difference: 0.101 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 41 Average Difference: 0.038 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.187 ppm Count: 27 Average Difference: 0.556 +/- 2.155 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 37 Average Difference: -0.066 +/- 0.686 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.632 -0.262 RESID 2 (P): CA 62.800 62.800 62.949 -0.149 RESID 3 (Y): N 120.600 120.600 119.495 1.105 RESID 3 (Y): HA 4.310 4.310 4.781 -0.471 RESID 3 (Y): H 8.160 8.160 8.046 0.114 RESID 4 (C): N 119.100 119.100 122.397 -3.297 RESID 4 (C): HA 3.330 3.330 4.505 -1.175 RESID 4 (C): CA 53.500 53.500 58.766 -5.266 RESID 4 (C): H 7.700 7.700 8.839 -1.139 RESID 5 (G): N 107.900 107.900 112.281 -4.381 RESID 5 (G): CA 43.700 43.700 45.174 -1.474 RESID 5 (G): H 5.930 5.930 8.042 -2.112 RESID 6 (Q): N 114.200 114.200 118.472 -4.272 RESID 6 (Q): HA 4.420 4.420 3.859 0.561 RESID 6 (Q): CA 56.200 56.200 57.002 -0.801 RESID 6 (Q): H 8.710 8.710 8.744 -0.034 RESID 7 (T): N 106.600 106.600 107.437 -0.837 RESID 7 (T): HA 4.780 4.780 4.623 0.157 RESID 7 (T): CA 58.700 58.700 59.438 -0.738 RESID 7 (T): H 7.300 7.300 7.517 -0.217 RESID 8 (G): N 110.400 110.400 110.846 -0.446 RESID 8 (G): CA 48.000 48.000 46.652 1.348 RESID 8 (G): H 9.260 9.260 8.993 0.267 RESID 9 (A): N 123.400 123.400 123.373 0.027 RESID 9 (A): HA 4.090 4.090 3.964 0.126 RESID 9 (A): CA 55.600 55.600 55.250 0.350 RESID 9 (A): H 8.490 8.490 7.612 0.878 RESID 10 (E): N 119.500 119.500 117.157 2.343 RESID 10 (E): HA 4.230 4.230 4.110 0.120 RESID 10 (E): CA 59.300 59.300 59.148 0.152 RESID 10 (E): H 7.790 7.790 8.464 -0.674 RESID 11 (C): N 118.300 118.300 119.000 -0.700 RESID 11 (C): HA 4.850 4.850 4.691 0.159 RESID 11 (C): H 8.460 8.460 7.665 0.795 RESID 12 (Y): N 121.800 121.800 122.295 -0.495 RESID 12 (Y): HA 4.020 4.020 4.208 -0.188 RESID 12 (Y): H 8.860 8.860 8.987 -0.127 RESID 13 (S): N 114.500 114.500 113.941 0.559 RESID 13 (S): HA 4.130 4.130 3.819 0.311 RESID 13 (S): CA 62.600 62.600 60.224 2.376 RESID 13 (S): H 7.910 7.910 7.612 0.298 RESID 14 (W): N 122.400 122.400 123.602 -1.202 RESID 14 (W): HA 4.020 4.020 4.668 -0.648 RESID 14 (W): H 8.680 8.680 8.168 0.512 RESID 15 (C): N 120.500 120.500 118.296 2.204 RESID 15 (C): HA 3.530 3.530 3.519 0.011 RESID 15 (C): CA 60.500 60.500 61.488 -0.988 RESID 15 (C): H 8.120 8.120 8.364 -0.244 RESID 16 (I): N 120.300 120.300 121.492 -1.192 RESID 16 (I): HA 3.930 3.930 4.182 -0.252 RESID 16 (I): CA 61.700 61.700 62.545 -0.845 RESID 16 (I): H 8.250 8.250 7.587 0.663 RESID 17 (K): N 121.700 121.700 121.242 0.458 RESID 17 (K): HA 4.100 4.100 3.940 0.160 RESID 17 (K): CA 58.100 58.100 59.045 -0.945 RESID 17 (K): H 7.800 7.800 8.668 -0.868 RESID 18 (Q): N 117.600 117.600 115.892 1.708 RESID 18 (Q): HA 4.030 4.030 3.988 0.042 RESID 18 (Q): H 7.240 7.240 7.432 -0.192 RESID 19 (D): N 121.800 121.800 116.655 5.145 RESID 19 (D): HA 4.320 4.320 4.330 -0.010 RESID 19 (D): H 8.050 8.050 8.098 -0.048 RESID 20 (L): N 119.400 119.400 117.263 2.137 RESID 20 (L): HA 4.300 4.300 4.198 0.102 RESID 20 (L): H 6.430 6.430 7.956 -1.526 RESID 21 (S): N 115.500 115.500 109.476 6.024 RESID 21 (S): HA 4.290 4.290 4.534 -0.244 RESID 21 (S): H 8.260 8.260 7.564 0.696 RESID 22 (K): N 122.700 122.700 122.603 0.097 RESID 22 (K): HA 4.020 4.020 4.078 -0.058 RESID 22 (K): H 8.690 8.690 8.793 -0.103 RESID 23 (D): N 117.000 117.000 117.903 -0.903 RESID 23 (D): HA 4.370 4.370 4.579 -0.209 RESID 23 (D): CA 55.300 55.300 55.465 -0.166 RESID 23 (D): H 8.260 8.260 8.581 -0.321 RESID 24 (W): N 122.400 122.400 120.794 1.606 RESID 24 (W): HA 4.240 4.240 4.428 -0.188 RESID 24 (W): CA 59.300 59.300 60.295 -0.995 RESID 24 (W): H 7.910 7.910 7.919 -0.009 RESID 25 (C): N 117.800 117.800 118.053 -0.253 RESID 25 (C): HA 4.890 4.890 3.407 1.483 RESID 25 (C): H 9.110 9.110 7.374 1.736 RESID 26 (C): N 120.700 120.700 119.747 0.953 RESID 26 (C): HA 4.530 4.530 3.895 0.635 RESID 26 (C): CA 58.900 58.900 63.801 -4.901 RESID 26 (C): H 8.940 8.940 7.865 1.075 RESID 27 (D): N 120.700 120.700 118.307 2.393 RESID 27 (D): HA 4.330 4.330 4.537 -0.207 RESID 27 (D): CA 57.100 57.100 56.162 0.938 RESID 27 (D): H 7.400 7.400 7.637 -0.237 RESID 28 (F): N 123.100 123.100 121.215 1.885 RESID 28 (F): HA 4.070 4.070 4.074 -0.004 RESID 28 (F): CA 60.200 60.200 60.885 -0.685 RESID 28 (F): H 8.590 8.590 7.758 0.832 RESID 29 (V): N 116.200 116.200 115.352 0.848 RESID 29 (V): HA 3.120 3.120 3.384 -0.264 RESID 29 (V): CA 66.100 66.100 66.178 -0.078 RESID 29 (V): H 7.760 7.760 7.569 0.191 RESID 30 (K): N 117.300 117.300 119.983 -2.683 RESID 30 (K): HA 4.260 4.260 3.958 0.302 RESID 30 (K): H 7.280 7.280 7.383 -0.103 RESID 31 (D): N 122.600 122.600 120.278 2.322 RESID 31 (D): HA 4.410 4.410 4.516 -0.106 RESID 31 (D): CA 56.800 56.800 56.578 0.222 RESID 31 (D): H 8.510 8.510 7.708 0.802 RESID 32 (I): N 112.500 112.500 112.901 -0.401 RESID 32 (I): HA 4.310 4.310 4.194 0.116 RESID 32 (I): CA 62.800 62.800 61.025 1.776 RESID 32 (I): H 7.320 7.320 7.219 0.101 RESID 33 (R): N 114.200 114.200 117.439 -3.239 RESID 33 (R): HA 3.870 3.870 3.900 -0.030 RESID 33 (R): CA 56.600 56.600 57.200 -0.600 RESID 33 (R): H 7.880 7.880 7.426 0.454 RESID 34 (M): N 117.100 117.100 117.784 -0.684 RESID 34 (M): HA 4.640 4.640 4.481 0.159 RESID 34 (M): CA 54.300 54.300 53.898 0.402 RESID 34 (M): H 7.570 7.570 7.503 0.067 RESID 35 (N): N 118.000 118.000 120.110 -2.110 RESID 35 (N): HA 5.170 5.170 5.086 0.084 RESID 35 (N): CA 50.400 50.400 51.282 -0.882 RESID 35 (N): H 8.390 8.390 8.591 -0.201 RESID 37 (P): HA 4.320 4.320 4.470 -0.150 RESID 37 (P): CA 61.200 61.200 62.318 -1.117 RESID 38 (A): N 114.400 114.400 126.240 -11.840 RESID 38 (A): HA 3.990 3.990 4.095 -0.105 RESID 38 (A): CA 54.400 54.400 53.238 1.162 RESID 38 (A): H 8.770 8.770 8.434 0.336 RESID 39 (D): N 112.400 112.400 115.661 -3.261 RESID 39 (D): HA 4.310 4.310 4.735 -0.425 RESID 39 (D): H 8.710 8.710 7.930 0.780 RESID 40 (K): N 117.000 117.000 118.619 -1.619 RESID 40 (K): HA 4.370 4.370 4.377 -0.007 RESID 40 (K): CA 57.000 57.000 56.698 0.302 RESID 40 (K): H 6.990 6.990 7.725 -0.735 RESID 41 (C): N 121.600 121.600 121.119 0.481 RESID 41 (C): HA 5.180 5.180 4.875 0.305 RESID 41 (C): CA 50.900 50.900 56.911 -6.011 RESID 41 (C): H 7.520 7.520 8.101 -0.581 N HA C CA CB H RESID 3 (Y): 1.105 -0.471 ----- ----- ----- 0.114 RESID 4 (C): -3.297 -1.175 ----- -5.266 ----- -1.139 RESID 5 (G): -4.381 ----- ----- -1.474 ----- -2.112 RESID 6 (Q): -4.272 0.561 ----- -0.801 ----- -0.034 RESID 7 (T): -0.837 0.157 ----- -0.738 ----- -0.217 RESID 8 (G): -0.446 ----- ----- 1.348 ----- 0.267 RESID 9 (A): 0.027 0.126 ----- 0.350 ----- 0.878 RESID 10 (E): 2.343 0.120 ----- 0.152 ----- -0.674 RESID 11 (C): -0.700 0.159 ----- ----- ----- 0.795 RESID 12 (Y): -0.495 -0.188 ----- ----- ----- -0.127 RESID 13 (S): 0.559 0.311 ----- 2.376 ----- 0.298 RESID 14 (W): -1.202 -0.648 ----- ----- ----- 0.512 RESID 15 (C): 2.204 0.011 ----- -0.988 ----- -0.244 RESID 16 (I): -1.192 -0.252 ----- -0.845 ----- 0.663 RESID 17 (K): 0.458 0.160 ----- -0.945 ----- -0.868 RESID 18 (Q): 1.708 0.042 ----- ----- ----- -0.192 RESID 19 (D): 5.145 -0.010 ----- ----- ----- -0.048 RESID 20 (L): 2.137 0.102 ----- ----- ----- -1.526 RESID 21 (S): 6.024 -0.244 ----- ----- ----- 0.696 RESID 22 (K): 0.097 -0.058 ----- ----- ----- -0.103 RESID 23 (D): -0.903 -0.209 ----- -0.166 ----- -0.321 RESID 24 (W): 1.606 -0.188 ----- -0.995 ----- -0.009 RESID 25 (C): -0.253 1.483 ----- ----- ----- 1.736 RESID 26 (C): 0.953 0.635 ----- -4.901 ----- 1.075 RESID 27 (D): 2.393 -0.207 ----- 0.938 ----- -0.237 RESID 28 (F): 1.885 -0.004 ----- -0.685 ----- 0.832 RESID 29 (V): 0.848 -0.264 ----- -0.078 ----- 0.191 RESID 30 (K): -2.683 0.302 ----- ----- ----- -0.103 RESID 31 (D): 2.322 -0.106 ----- 0.222 ----- 0.802 RESID 32 (I): -0.401 0.116 ----- 1.776 ----- 0.101 RESID 33 (R): -3.239 -0.030 ----- -0.600 ----- 0.454 RESID 34 (M): -0.684 0.159 ----- 0.402 ----- 0.067 RESID 35 (N): -2.110 0.084 ----- -0.882 ----- -0.201 RESID 37 (P): ----- -0.150 ----- -1.117 ----- ----- RESID 38 (A): -11.840 -0.105 ----- 1.162 ----- 0.336 RESID 39 (D): -3.261 -0.425 ----- ----- ----- 0.780 RESID 40 (K): -1.619 -0.007 ----- 0.302 ----- -0.735 RESID 41 (C): 0.481 0.305 ----- -6.011 ----- -0.581 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 37 Average Difference: 0.311 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 41 Average Difference: -0.016 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.028 ppm Count: 27 Average Difference: 0.652 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 37 Average Difference: -0.030 +/- 0.741 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 5.095 -0.725 RESID 2 (P): CA 62.800 62.800 62.546 0.254 RESID 3 (Y): N 120.600 120.600 121.446 -0.846 RESID 3 (Y): HA 4.310 4.310 4.778 -0.468 RESID 3 (Y): H 8.160 8.160 8.203 -0.043 RESID 4 (C): N 119.100 119.100 118.236 0.864 RESID 4 (C): HA 3.330 3.330 4.104 -0.774 RESID 4 (C): CA 53.500 53.500 59.210 -5.710 RESID 4 (C): H 7.700 7.700 8.007 -0.307 RESID 5 (G): N 107.900 107.900 110.287 -2.387 RESID 5 (G): CA 43.700 43.700 45.866 -2.166 RESID 5 (G): H 5.930 5.930 8.261 -2.331 RESID 6 (Q): N 114.200 114.200 120.047 -5.847 RESID 6 (Q): HA 4.420 4.420 4.477 -0.057 RESID 6 (Q): CA 56.200 56.200 55.640 0.560 RESID 6 (Q): H 8.710 8.710 8.292 0.418 RESID 7 (T): N 106.600 106.600 107.860 -1.260 RESID 7 (T): HA 4.780 4.780 4.674 0.106 RESID 7 (T): CA 58.700 58.700 60.097 -1.397 RESID 7 (T): H 7.300 7.300 7.434 -0.134 RESID 8 (G): N 110.400 110.400 106.648 3.752 RESID 8 (G): CA 48.000 48.000 46.108 1.892 RESID 8 (G): H 9.260 9.260 8.389 0.871 RESID 9 (A): N 123.400 123.400 122.564 0.836 RESID 9 (A): HA 4.090 4.090 4.137 -0.047 RESID 9 (A): CA 55.600 55.600 54.487 1.113 RESID 9 (A): H 8.490 8.490 8.178 0.312 RESID 10 (E): N 119.500 119.500 118.110 1.390 RESID 10 (E): HA 4.230 4.230 4.111 0.119 RESID 10 (E): CA 59.300 59.300 59.063 0.237 RESID 10 (E): H 7.790 7.790 7.947 -0.157 RESID 11 (C): N 118.300 118.300 118.600 -0.300 RESID 11 (C): HA 4.850 4.850 4.503 0.347 RESID 11 (C): H 8.460 8.460 7.716 0.744 RESID 12 (Y): N 121.800 121.800 120.850 0.950 RESID 12 (Y): HA 4.020 4.020 4.174 -0.154 RESID 12 (Y): H 8.860 8.860 8.345 0.515 RESID 13 (S): N 114.500 114.500 114.513 -0.013 RESID 13 (S): HA 4.130 4.130 3.786 0.344 RESID 13 (S): CA 62.600 62.600 60.649 1.951 RESID 13 (S): H 7.910 7.910 7.460 0.450 RESID 14 (W): N 122.400 122.400 124.118 -1.718 RESID 14 (W): HA 4.020 4.020 4.231 -0.211 RESID 14 (W): H 8.680 8.680 7.774 0.906 RESID 15 (C): N 120.500 120.500 116.032 4.468 RESID 15 (C): HA 3.530 3.530 3.303 0.227 RESID 15 (C): CA 60.500 60.500 61.796 -1.296 RESID 15 (C): H 8.120 8.120 8.549 -0.429 RESID 16 (I): N 120.300 120.300 122.267 -1.967 RESID 16 (I): HA 3.930 3.930 3.990 -0.060 RESID 16 (I): CA 61.700 61.700 63.395 -1.695 RESID 16 (I): H 8.250 8.250 7.981 0.269 RESID 17 (K): N 121.700 121.700 121.141 0.559 RESID 17 (K): HA 4.100 4.100 3.919 0.181 RESID 17 (K): CA 58.100 58.100 58.686 -0.586 RESID 17 (K): H 7.800 7.800 8.497 -0.697 RESID 18 (Q): N 117.600 117.600 117.334 0.266 RESID 18 (Q): HA 4.030 4.030 4.002 0.028 RESID 18 (Q): H 7.240 7.240 7.563 -0.323 RESID 19 (D): N 121.800 121.800 115.984 5.816 RESID 19 (D): HA 4.320 4.320 4.278 0.042 RESID 19 (D): H 8.050 8.050 8.116 -0.066 RESID 20 (L): N 119.400 119.400 116.899 2.501 RESID 20 (L): HA 4.300 4.300 4.024 0.276 RESID 20 (L): H 6.430 6.430 8.016 -1.586 RESID 21 (S): N 115.500 115.500 107.810 7.690 RESID 21 (S): HA 4.290 4.290 4.649 -0.359 RESID 21 (S): H 8.260 8.260 7.791 0.469 RESID 22 (K): N 122.700 122.700 119.296 3.404 RESID 22 (K): HA 4.020 4.020 4.228 -0.208 RESID 22 (K): H 8.690 8.690 8.782 -0.092 RESID 23 (D): N 117.000 117.000 120.703 -3.703 RESID 23 (D): HA 4.370 4.370 4.608 -0.238 RESID 23 (D): CA 55.300 55.300 56.312 -1.012 RESID 23 (D): H 8.260 8.260 8.718 -0.458 RESID 24 (W): N 122.400 122.400 121.734 0.666 RESID 24 (W): HA 4.240 4.240 4.361 -0.121 RESID 24 (W): CA 59.300 59.300 60.271 -0.971 RESID 24 (W): H 7.910 7.910 7.949 -0.039 RESID 25 (C): N 117.800 117.800 117.581 0.219 RESID 25 (C): HA 4.890 4.890 3.490 1.400 RESID 25 (C): H 9.110 9.110 7.761 1.349 RESID 26 (C): N 120.700 120.700 120.338 0.362 RESID 26 (C): HA 4.530 4.530 3.979 0.551 RESID 26 (C): CA 58.900 58.900 64.203 -5.303 RESID 26 (C): H 8.940 8.940 7.922 1.018 RESID 27 (D): N 120.700 120.700 118.469 2.231 RESID 27 (D): HA 4.330 4.330 4.654 -0.324 RESID 27 (D): CA 57.100 57.100 56.356 0.744 RESID 27 (D): H 7.400 7.400 7.806 -0.406 RESID 28 (F): N 123.100 123.100 122.221 0.879 RESID 28 (F): HA 4.070 4.070 4.384 -0.314 RESID 28 (F): CA 60.200 60.200 60.854 -0.654 RESID 28 (F): H 8.590 8.590 7.600 0.990 RESID 29 (V): N 116.200 116.200 115.738 0.462 RESID 29 (V): HA 3.120 3.120 3.546 -0.426 RESID 29 (V): CA 66.100 66.100 66.252 -0.152 RESID 29 (V): H 7.760 7.760 7.983 -0.223 RESID 30 (K): N 117.300 117.300 117.768 -0.468 RESID 30 (K): HA 4.260 4.260 4.009 0.251 RESID 30 (K): H 7.280 7.280 7.726 -0.446 RESID 31 (D): N 122.600 122.600 120.379 2.221 RESID 31 (D): HA 4.410 4.410 4.330 0.080 RESID 31 (D): CA 56.800 56.800 56.779 0.021 RESID 31 (D): H 8.510 8.510 7.942 0.568 RESID 32 (I): N 112.500 112.500 113.396 -0.896 RESID 32 (I): HA 4.310 4.310 4.187 0.123 RESID 32 (I): CA 62.800 62.800 60.023 2.777 RESID 32 (I): H 7.320 7.320 7.162 0.158 RESID 33 (R): N 114.200 114.200 120.417 -6.217 RESID 33 (R): HA 3.870 3.870 3.865 0.005 RESID 33 (R): CA 56.600 56.600 57.105 -0.505 RESID 33 (R): H 7.880 7.880 7.631 0.249 RESID 34 (M): N 117.100 117.100 119.502 -2.402 RESID 34 (M): HA 4.640 4.640 4.569 0.071 RESID 34 (M): CA 54.300 54.300 53.292 1.008 RESID 34 (M): H 7.570 7.570 7.850 -0.280 RESID 35 (N): N 118.000 118.000 119.773 -1.773 RESID 35 (N): HA 5.170 5.170 5.067 0.103 RESID 35 (N): CA 50.400 50.400 51.003 -0.603 RESID 35 (N): H 8.390 8.390 8.486 -0.096 RESID 37 (P): HA 4.320 4.320 4.489 -0.169 RESID 37 (P): CA 61.200 61.200 62.306 -1.106 RESID 38 (A): N 114.400 114.400 127.860 -13.460 RESID 38 (A): HA 3.990 3.990 4.175 -0.185 RESID 38 (A): CA 54.400 54.400 53.602 0.798 RESID 38 (A): H 8.770 8.770 8.455 0.315 RESID 39 (D): N 112.400 112.400 115.807 -3.407 RESID 39 (D): HA 4.310 4.310 4.541 -0.231 RESID 39 (D): H 8.710 8.710 8.374 0.336 RESID 40 (K): N 117.000 117.000 118.512 -1.512 RESID 40 (K): HA 4.370 4.370 4.371 -0.001 RESID 40 (K): CA 57.000 57.000 56.479 0.521 RESID 40 (K): H 6.990 6.990 7.544 -0.554 RESID 41 (C): N 121.600 121.600 121.814 -0.214 RESID 41 (C): HA 5.180 5.180 4.619 0.561 RESID 41 (C): CA 50.900 50.900 55.352 -4.452 RESID 41 (C): H 7.520 7.520 7.535 -0.015 N HA C CA CB H RESID 3 (Y): -0.846 -0.468 ----- ----- ----- -0.043 RESID 4 (C): 0.864 -0.774 ----- -5.710 ----- -0.307 RESID 5 (G): -2.387 ----- ----- -2.166 ----- -2.331 RESID 6 (Q): -5.847 -0.057 ----- 0.560 ----- 0.418 RESID 7 (T): -1.260 0.106 ----- -1.397 ----- -0.134 RESID 8 (G): 3.752 ----- ----- 1.892 ----- 0.871 RESID 9 (A): 0.836 -0.047 ----- 1.113 ----- 0.312 RESID 10 (E): 1.390 0.119 ----- 0.237 ----- -0.157 RESID 11 (C): -0.300 0.347 ----- ----- ----- 0.744 RESID 12 (Y): 0.950 -0.154 ----- ----- ----- 0.515 RESID 13 (S): -0.013 0.344 ----- 1.951 ----- 0.450 RESID 14 (W): -1.718 -0.211 ----- ----- ----- 0.906 RESID 15 (C): 4.468 0.227 ----- -1.296 ----- -0.429 RESID 16 (I): -1.967 -0.060 ----- -1.695 ----- 0.269 RESID 17 (K): 0.559 0.181 ----- -0.586 ----- -0.697 RESID 18 (Q): 0.266 0.028 ----- ----- ----- -0.323 RESID 19 (D): 5.816 0.042 ----- ----- ----- -0.066 RESID 20 (L): 2.501 0.276 ----- ----- ----- -1.586 RESID 21 (S): 7.690 -0.359 ----- ----- ----- 0.469 RESID 22 (K): 3.404 -0.208 ----- ----- ----- -0.092 RESID 23 (D): -3.703 -0.238 ----- -1.012 ----- -0.458 RESID 24 (W): 0.666 -0.121 ----- -0.971 ----- -0.039 RESID 25 (C): 0.219 1.400 ----- ----- ----- 1.349 RESID 26 (C): 0.362 0.551 ----- -5.303 ----- 1.018 RESID 27 (D): 2.231 -0.324 ----- 0.744 ----- -0.406 RESID 28 (F): 0.879 -0.314 ----- -0.654 ----- 0.990 RESID 29 (V): 0.462 -0.426 ----- -0.152 ----- -0.223 RESID 30 (K): -0.468 0.251 ----- ----- ----- -0.446 RESID 31 (D): 2.221 0.080 ----- 0.021 ----- 0.568 RESID 32 (I): -0.896 0.123 ----- 2.777 ----- 0.158 RESID 33 (R): -6.217 0.005 ----- -0.505 ----- 0.249 RESID 34 (M): -2.402 0.071 ----- 1.008 ----- -0.280 RESID 35 (N): -1.773 0.103 ----- -0.603 ----- -0.096 RESID 37 (P): ----- -0.169 ----- -1.106 ----- ----- RESID 38 (A): -13.460 -0.185 ----- 0.798 ----- 0.315 RESID 39 (D): -3.407 -0.231 ----- ----- ----- 0.336 RESID 40 (K): -1.512 -0.001 ----- 0.521 ----- -0.554 RESID 41 (C): -0.214 0.561 ----- -4.452 ----- -0.015 DATA CS_STAT_INFO N RMS: 3.555 ppm Count: 37 Average Difference: 0.239 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 41 Average Difference: 0.003 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.069 ppm Count: 27 Average Difference: 0.583 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 37 Average Difference: -0.034 +/- 0.697 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.702 -0.332 RESID 2 (P): CA 62.800 62.800 63.149 -0.349 RESID 3 (Y): N 120.600 120.600 122.355 -1.755 RESID 3 (Y): HA 4.310 4.310 4.426 -0.116 RESID 3 (Y): H 8.160 8.160 8.204 -0.044 RESID 4 (C): N 119.100 119.100 120.884 -1.784 RESID 4 (C): HA 3.330 3.330 4.163 -0.833 RESID 4 (C): CA 53.500 53.500 58.989 -5.489 RESID 4 (C): H 7.700 7.700 8.308 -0.608 RESID 5 (G): N 107.900 107.900 107.304 0.596 RESID 5 (G): CA 43.700 43.700 45.467 -1.767 RESID 5 (G): H 5.930 5.930 8.073 -2.143 RESID 6 (Q): N 114.200 114.200 118.357 -4.157 RESID 6 (Q): HA 4.420 4.420 4.038 0.382 RESID 6 (Q): CA 56.200 56.200 56.887 -0.687 RESID 6 (Q): H 8.710 8.710 8.578 0.132 RESID 7 (T): N 106.600 106.600 108.098 -1.498 RESID 7 (T): HA 4.780 4.780 4.556 0.224 RESID 7 (T): CA 58.700 58.700 60.192 -1.492 RESID 7 (T): H 7.300 7.300 7.301 -0.001 RESID 8 (G): N 110.400 110.400 110.434 -0.034 RESID 8 (G): CA 48.000 48.000 47.356 0.644 RESID 8 (G): H 9.260 9.260 9.012 0.248 RESID 9 (A): N 123.400 123.400 123.140 0.260 RESID 9 (A): HA 4.090 4.090 4.075 0.015 RESID 9 (A): CA 55.600 55.600 54.454 1.146 RESID 9 (A): H 8.490 8.490 8.554 -0.064 RESID 10 (E): N 119.500 119.500 116.162 3.338 RESID 10 (E): HA 4.230 4.230 4.432 -0.202 RESID 10 (E): CA 59.300 59.300 58.472 0.828 RESID 10 (E): H 7.790 7.790 8.376 -0.586 RESID 11 (C): N 118.300 118.300 119.791 -1.491 RESID 11 (C): HA 4.850 4.850 4.595 0.255 RESID 11 (C): H 8.460 8.460 7.603 0.857 RESID 12 (Y): N 121.800 121.800 121.092 0.708 RESID 12 (Y): HA 4.020 4.020 4.215 -0.195 RESID 12 (Y): H 8.860 8.860 9.033 -0.173 RESID 13 (S): N 114.500 114.500 114.498 0.002 RESID 13 (S): HA 4.130 4.130 3.700 0.430 RESID 13 (S): CA 62.600 62.600 60.631 1.969 RESID 13 (S): H 7.910 7.910 7.619 0.291 RESID 14 (W): N 122.400 122.400 123.767 -1.367 RESID 14 (W): HA 4.020 4.020 4.413 -0.393 RESID 14 (W): H 8.680 8.680 7.927 0.753 RESID 15 (C): N 120.500 120.500 117.427 3.073 RESID 15 (C): HA 3.530 3.530 3.298 0.232 RESID 15 (C): CA 60.500 60.500 61.419 -0.919 RESID 15 (C): H 8.120 8.120 8.164 -0.043 RESID 16 (I): N 120.300 120.300 121.457 -1.157 RESID 16 (I): HA 3.930 3.930 4.022 -0.092 RESID 16 (I): CA 61.700 61.700 64.501 -2.801 RESID 16 (I): H 8.250 8.250 7.625 0.625 RESID 17 (K): N 121.700 121.700 121.537 0.163 RESID 17 (K): HA 4.100 4.100 3.931 0.169 RESID 17 (K): CA 58.100 58.100 59.188 -1.089 RESID 17 (K): H 7.800 7.800 8.525 -0.725 RESID 18 (Q): N 117.600 117.600 115.126 2.474 RESID 18 (Q): HA 4.030 4.030 3.910 0.120 RESID 18 (Q): H 7.240 7.240 7.538 -0.298 RESID 19 (D): N 121.800 121.800 116.224 5.576 RESID 19 (D): HA 4.320 4.320 4.332 -0.012 RESID 19 (D): H 8.050 8.050 7.930 0.120 RESID 20 (L): N 119.400 119.400 117.172 2.228 RESID 20 (L): HA 4.300 4.300 4.115 0.185 RESID 20 (L): H 6.430 6.430 8.035 -1.605 RESID 21 (S): N 115.500 115.500 108.910 6.590 RESID 21 (S): HA 4.290 4.290 4.554 -0.264 RESID 21 (S): H 8.260 8.260 7.659 0.601 RESID 22 (K): N 122.700 122.700 124.244 -1.544 RESID 22 (K): HA 4.020 4.020 4.056 -0.036 RESID 22 (K): H 8.690 8.690 8.845 -0.155 RESID 23 (D): N 117.000 117.000 118.612 -1.612 RESID 23 (D): HA 4.370 4.370 4.632 -0.262 RESID 23 (D): CA 55.300 55.300 56.032 -0.732 RESID 23 (D): H 8.260 8.260 8.471 -0.211 RESID 24 (W): N 122.400 122.400 120.459 1.941 RESID 24 (W): HA 4.240 4.240 4.450 -0.210 RESID 24 (W): CA 59.300 59.300 60.358 -1.058 RESID 24 (W): H 7.910 7.910 8.389 -0.479 RESID 25 (C): N 117.800 117.800 118.468 -0.668 RESID 25 (C): HA 4.890 4.890 2.996 1.894 RESID 25 (C): H 9.110 9.110 7.296 1.814 RESID 26 (C): N 120.700 120.700 119.018 1.682 RESID 26 (C): HA 4.530 4.530 4.083 0.447 RESID 26 (C): CA 58.900 58.900 63.260 -4.360 RESID 26 (C): H 8.940 8.940 7.918 1.022 RESID 27 (D): N 120.700 120.700 118.252 2.448 RESID 27 (D): HA 4.330 4.330 4.558 -0.228 RESID 27 (D): CA 57.100 57.100 56.160 0.940 RESID 27 (D): H 7.400 7.400 7.663 -0.263 RESID 28 (F): N 123.100 123.100 121.694 1.406 RESID 28 (F): HA 4.070 4.070 4.173 -0.103 RESID 28 (F): CA 60.200 60.200 61.386 -1.186 RESID 28 (F): H 8.590 8.590 7.802 0.788 RESID 29 (V): N 116.200 116.200 119.922 -3.722 RESID 29 (V): HA 3.120 3.120 3.287 -0.167 RESID 29 (V): CA 66.100 66.100 66.047 0.053 RESID 29 (V): H 7.760 7.760 7.948 -0.188 RESID 30 (K): N 117.300 117.300 116.150 1.150 RESID 30 (K): HA 4.260 4.260 4.029 0.231 RESID 30 (K): H 7.280 7.280 7.686 -0.406 RESID 31 (D): N 122.600 122.600 118.533 4.067 RESID 31 (D): HA 4.410 4.410 4.571 -0.161 RESID 31 (D): CA 56.800 56.800 56.002 0.798 RESID 31 (D): H 8.510 8.510 8.152 0.358 RESID 32 (I): N 112.500 112.500 115.772 -3.272 RESID 32 (I): HA 4.310 4.310 4.039 0.271 RESID 32 (I): CA 62.800 62.800 60.603 2.197 RESID 32 (I): H 7.320 7.320 7.236 0.084 RESID 33 (R): N 114.200 114.200 116.856 -2.656 RESID 33 (R): HA 3.870 3.870 3.832 0.038 RESID 33 (R): CA 56.600 56.600 57.347 -0.747 RESID 33 (R): H 7.880 7.880 7.871 0.009 RESID 34 (M): N 117.100 117.100 116.502 0.598 RESID 34 (M): HA 4.640 4.640 4.640 0.000 RESID 34 (M): CA 54.300 54.300 53.425 0.875 RESID 34 (M): H 7.570 7.570 7.368 0.202 RESID 35 (N): N 118.000 118.000 119.385 -1.385 RESID 35 (N): HA 5.170 5.170 5.037 0.133 RESID 35 (N): CA 50.400 50.400 50.836 -0.436 RESID 35 (N): H 8.390 8.390 8.573 -0.183 RESID 37 (P): HA 4.320 4.320 4.484 -0.164 RESID 37 (P): CA 61.200 61.200 62.274 -1.074 RESID 38 (A): N 114.400 114.400 126.931 -12.531 RESID 38 (A): HA 3.990 3.990 4.190 -0.200 RESID 38 (A): CA 54.400 54.400 53.817 0.583 RESID 38 (A): H 8.770 8.770 8.616 0.154 RESID 39 (D): N 112.400 112.400 118.454 -6.054 RESID 39 (D): HA 4.310 4.310 4.491 -0.181 RESID 39 (D): H 8.710 8.710 8.229 0.481 RESID 40 (K): N 117.000 117.000 117.136 -0.136 RESID 40 (K): HA 4.370 4.370 4.295 0.075 RESID 40 (K): CA 57.000 57.000 54.963 2.037 RESID 40 (K): H 6.990 6.990 7.985 -0.995 RESID 41 (C): N 121.600 121.600 119.971 1.629 RESID 41 (C): HA 5.180 5.180 4.719 0.461 RESID 41 (C): CA 50.900 50.900 56.739 -5.839 RESID 41 (C): H 7.520 7.520 7.365 0.155 N HA C CA CB H RESID 3 (Y): -1.755 -0.116 ----- ----- ----- -0.044 RESID 4 (C): -1.784 -0.833 ----- -5.489 ----- -0.608 RESID 5 (G): 0.596 ----- ----- -1.767 ----- -2.143 RESID 6 (Q): -4.157 0.382 ----- -0.687 ----- 0.132 RESID 7 (T): -1.498 0.224 ----- -1.492 ----- -0.001 RESID 8 (G): -0.034 ----- ----- 0.644 ----- 0.248 RESID 9 (A): 0.260 0.015 ----- 1.146 ----- -0.064 RESID 10 (E): 3.338 -0.202 ----- 0.828 ----- -0.586 RESID 11 (C): -1.491 0.255 ----- ----- ----- 0.857 RESID 12 (Y): 0.708 -0.195 ----- ----- ----- -0.173 RESID 13 (S): 0.002 0.430 ----- 1.969 ----- 0.291 RESID 14 (W): -1.367 -0.393 ----- ----- ----- 0.753 RESID 15 (C): 3.073 0.232 ----- -0.919 ----- -0.043 RESID 16 (I): -1.157 -0.092 ----- -2.801 ----- 0.625 RESID 17 (K): 0.163 0.169 ----- -1.089 ----- -0.725 RESID 18 (Q): 2.474 0.120 ----- ----- ----- -0.298 RESID 19 (D): 5.576 -0.012 ----- ----- ----- 0.120 RESID 20 (L): 2.228 0.185 ----- ----- ----- -1.605 RESID 21 (S): 6.590 -0.264 ----- ----- ----- 0.601 RESID 22 (K): -1.544 -0.036 ----- ----- ----- -0.155 RESID 23 (D): -1.612 -0.262 ----- -0.732 ----- -0.211 RESID 24 (W): 1.941 -0.210 ----- -1.058 ----- -0.479 RESID 25 (C): -0.668 1.894 ----- ----- ----- 1.814 RESID 26 (C): 1.682 0.447 ----- -4.360 ----- 1.022 RESID 27 (D): 2.448 -0.228 ----- 0.940 ----- -0.263 RESID 28 (F): 1.406 -0.103 ----- -1.186 ----- 0.788 RESID 29 (V): -3.722 -0.167 ----- 0.053 ----- -0.188 RESID 30 (K): 1.150 0.231 ----- ----- ----- -0.406 RESID 31 (D): 4.067 -0.161 ----- 0.798 ----- 0.358 RESID 32 (I): -3.272 0.271 ----- 2.197 ----- 0.084 RESID 33 (R): -2.656 0.038 ----- -0.747 ----- 0.009 RESID 34 (M): 0.598 0.000 ----- 0.875 ----- 0.202 RESID 35 (N): -1.385 0.133 ----- -0.436 ----- -0.183 RESID 37 (P): ----- -0.164 ----- -1.074 ----- ----- RESID 38 (A): -12.531 -0.200 ----- 0.583 ----- 0.154 RESID 39 (D): -6.054 -0.181 ----- ----- ----- 0.481 RESID 40 (K): -0.136 0.075 ----- 2.037 ----- -0.995 RESID 41 (C): 1.629 0.461 ----- -5.839 ----- 0.155 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 37 Average Difference: 0.186 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 41 Average Difference: -0.060 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 27 Average Difference: 0.665 +/- 2.057 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 37 Average Difference: 0.013 +/- 0.702 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.586 -0.216 RESID 2 (P): CA 62.800 62.800 62.817 -0.017 RESID 3 (Y): N 120.600 120.600 122.828 -2.228 RESID 3 (Y): HA 4.310 4.310 4.469 -0.159 RESID 3 (Y): H 8.160 8.160 7.916 0.244 RESID 4 (C): N 119.100 119.100 116.669 2.431 RESID 4 (C): HA 3.330 3.330 4.099 -0.769 RESID 4 (C): CA 53.500 53.500 59.287 -5.787 RESID 4 (C): H 7.700 7.700 8.788 -1.088 RESID 5 (G): N 107.900 107.900 107.437 0.463 RESID 5 (G): CA 43.700 43.700 45.096 -1.396 RESID 5 (G): H 5.930 5.930 7.640 -1.710 RESID 6 (Q): N 114.200 114.200 120.637 -6.437 RESID 6 (Q): HA 4.420 4.420 4.469 -0.049 RESID 6 (Q): CA 56.200 56.200 55.862 0.338 RESID 6 (Q): H 8.710 8.710 8.457 0.253 RESID 7 (T): N 106.600 106.600 109.819 -3.219 RESID 7 (T): HA 4.780 4.780 4.760 0.020 RESID 7 (T): CA 58.700 58.700 59.919 -1.218 RESID 7 (T): H 7.300 7.300 7.578 -0.278 RESID 8 (G): N 110.400 110.400 107.353 3.047 RESID 8 (G): CA 48.000 48.000 46.522 1.478 RESID 8 (G): H 9.260 9.260 8.865 0.395 RESID 9 (A): N 123.400 123.400 124.509 -1.109 RESID 9 (A): HA 4.090 4.090 4.255 -0.165 RESID 9 (A): CA 55.600 55.600 54.562 1.038 RESID 9 (A): H 8.490 8.490 8.039 0.451 RESID 10 (E): N 119.500 119.500 116.985 2.515 RESID 10 (E): HA 4.230 4.230 4.232 -0.002 RESID 10 (E): CA 59.300 59.300 58.426 0.874 RESID 10 (E): H 7.790 7.790 7.715 0.075 RESID 11 (C): N 118.300 118.300 121.321 -3.021 RESID 11 (C): HA 4.850 4.850 4.558 0.292 RESID 11 (C): H 8.460 8.460 7.846 0.614 RESID 12 (Y): N 121.800 121.800 119.758 2.042 RESID 12 (Y): HA 4.020 4.020 4.386 -0.366 RESID 12 (Y): H 8.860 8.860 7.969 0.891 RESID 13 (S): N 114.500 114.500 114.882 -0.382 RESID 13 (S): HA 4.130 4.130 4.465 -0.335 RESID 13 (S): CA 62.600 62.600 61.428 1.171 RESID 13 (S): H 7.910 7.910 7.766 0.144 RESID 14 (W): N 122.400 122.400 123.460 -1.060 RESID 14 (W): HA 4.020 4.020 4.694 -0.674 RESID 14 (W): H 8.680 8.680 7.969 0.711 RESID 15 (C): N 120.500 120.500 117.665 2.835 RESID 15 (C): HA 3.530 3.530 3.879 -0.349 RESID 15 (C): CA 60.500 60.500 61.709 -1.209 RESID 15 (C): H 8.120 8.120 8.206 -0.086 RESID 16 (I): N 120.300 120.300 121.359 -1.059 RESID 16 (I): HA 3.930 3.930 4.061 -0.131 RESID 16 (I): CA 61.700 61.700 63.821 -2.121 RESID 16 (I): H 8.250 8.250 7.710 0.540 RESID 17 (K): N 121.700 121.700 121.968 -0.268 RESID 17 (K): HA 4.100 4.100 3.934 0.166 RESID 17 (K): CA 58.100 58.100 58.764 -0.664 RESID 17 (K): H 7.800 7.800 8.480 -0.680 RESID 18 (Q): N 117.600 117.600 115.625 1.975 RESID 18 (Q): HA 4.030 4.030 4.149 -0.119 RESID 18 (Q): H 7.240 7.240 7.349 -0.109 RESID 19 (D): N 121.800 121.800 117.043 4.757 RESID 19 (D): HA 4.320 4.320 4.247 0.073 RESID 19 (D): H 8.050 8.050 8.403 -0.353 RESID 20 (L): N 119.400 119.400 118.017 1.383 RESID 20 (L): HA 4.300 4.300 4.035 0.265 RESID 20 (L): H 6.430 6.430 8.208 -1.778 RESID 21 (S): N 115.500 115.500 108.522 6.978 RESID 21 (S): HA 4.290 4.290 4.672 -0.382 RESID 21 (S): H 8.260 8.260 7.821 0.439 RESID 22 (K): N 122.700 122.700 121.719 0.981 RESID 22 (K): HA 4.020 4.020 4.043 -0.023 RESID 22 (K): H 8.690 8.690 8.833 -0.143 RESID 23 (D): N 117.000 117.000 116.139 0.861 RESID 23 (D): HA 4.370 4.370 4.571 -0.201 RESID 23 (D): CA 55.300 55.300 55.457 -0.157 RESID 23 (D): H 8.260 8.260 8.356 -0.096 RESID 24 (W): N 122.400 122.400 121.150 1.250 RESID 24 (W): HA 4.240 4.240 4.321 -0.081 RESID 24 (W): CA 59.300 59.300 60.995 -1.694 RESID 24 (W): H 7.910 7.910 8.342 -0.432 RESID 25 (C): N 117.800 117.800 118.247 -0.447 RESID 25 (C): HA 4.890 4.890 3.043 1.847 RESID 25 (C): H 9.110 9.110 7.444 1.666 RESID 26 (C): N 120.700 120.700 119.657 1.043 RESID 26 (C): HA 4.530 4.530 4.233 0.297 RESID 26 (C): CA 58.900 58.900 64.367 -5.467 RESID 26 (C): H 8.940 8.940 7.912 1.028 RESID 27 (D): N 120.700 120.700 118.139 2.561 RESID 27 (D): HA 4.330 4.330 4.567 -0.237 RESID 27 (D): CA 57.100 57.100 56.754 0.346 RESID 27 (D): H 7.400 7.400 7.636 -0.236 RESID 28 (F): N 123.100 123.100 121.440 1.660 RESID 28 (F): HA 4.070 4.070 4.117 -0.047 RESID 28 (F): CA 60.200 60.200 61.075 -0.875 RESID 28 (F): H 8.590 8.590 7.184 1.406 RESID 29 (V): N 116.200 116.200 117.823 -1.623 RESID 29 (V): HA 3.120 3.120 3.082 0.038 RESID 29 (V): CA 66.100 66.100 65.106 0.994 RESID 29 (V): H 7.760 7.760 7.457 0.303 RESID 30 (K): N 117.300 117.300 118.892 -1.592 RESID 30 (K): HA 4.260 4.260 4.011 0.249 RESID 30 (K): H 7.280 7.280 7.415 -0.135 RESID 31 (D): N 122.600 122.600 119.203 3.397 RESID 31 (D): HA 4.410 4.410 4.438 -0.028 RESID 31 (D): CA 56.800 56.800 56.322 0.478 RESID 31 (D): H 8.510 8.510 7.760 0.750 RESID 32 (I): N 112.500 112.500 113.283 -0.783 RESID 32 (I): HA 4.310 4.310 4.277 0.033 RESID 32 (I): CA 62.800 62.800 60.519 2.281 RESID 32 (I): H 7.320 7.320 6.937 0.383 RESID 33 (R): N 114.200 114.200 117.497 -3.297 RESID 33 (R): HA 3.870 3.870 3.891 -0.021 RESID 33 (R): CA 56.600 56.600 57.350 -0.750 RESID 33 (R): H 7.880 7.880 7.610 0.270 RESID 34 (M): N 117.100 117.100 118.138 -1.038 RESID 34 (M): HA 4.640 4.640 4.497 0.143 RESID 34 (M): CA 54.300 54.300 53.935 0.365 RESID 34 (M): H 7.570 7.570 7.533 0.037 RESID 35 (N): N 118.000 118.000 118.511 -0.511 RESID 35 (N): HA 5.170 5.170 5.070 0.100 RESID 35 (N): CA 50.400 50.400 50.492 -0.092 RESID 35 (N): H 8.390 8.390 8.388 0.002 RESID 37 (P): HA 4.320 4.320 4.484 -0.164 RESID 37 (P): CA 61.200 61.200 62.422 -1.222 RESID 38 (A): N 114.400 114.400 124.741 -10.341 RESID 38 (A): HA 3.990 3.990 4.425 -0.435 RESID 38 (A): CA 54.400 54.400 51.879 2.521 RESID 38 (A): H 8.770 8.770 8.405 0.365 RESID 39 (D): N 112.400 112.400 119.553 -7.153 RESID 39 (D): HA 4.310 4.310 4.529 -0.219 RESID 39 (D): H 8.710 8.710 8.258 0.452 RESID 40 (K): N 117.000 117.000 120.677 -3.677 RESID 40 (K): HA 4.370 4.370 4.222 0.148 RESID 40 (K): CA 57.000 57.000 57.060 -0.060 RESID 40 (K): H 6.990 6.990 8.034 -1.044 RESID 41 (C): N 121.600 121.600 119.151 2.449 RESID 41 (C): HA 5.180 5.180 4.770 0.410 RESID 41 (C): CA 50.900 50.900 56.340 -5.440 RESID 41 (C): H 7.520 7.520 8.196 -0.676 N HA C CA CB H RESID 3 (Y): -2.228 -0.159 ----- ----- ----- 0.244 RESID 4 (C): 2.431 -0.769 ----- -5.787 ----- -1.088 RESID 5 (G): 0.463 ----- ----- -1.396 ----- -1.710 RESID 6 (Q): -6.437 -0.049 ----- 0.338 ----- 0.253 RESID 7 (T): -3.219 0.020 ----- -1.218 ----- -0.278 RESID 8 (G): 3.047 ----- ----- 1.478 ----- 0.395 RESID 9 (A): -1.109 -0.165 ----- 1.038 ----- 0.451 RESID 10 (E): 2.515 -0.002 ----- 0.874 ----- 0.075 RESID 11 (C): -3.021 0.292 ----- ----- ----- 0.614 RESID 12 (Y): 2.042 -0.366 ----- ----- ----- 0.891 RESID 13 (S): -0.382 -0.335 ----- 1.171 ----- 0.144 RESID 14 (W): -1.060 -0.674 ----- ----- ----- 0.711 RESID 15 (C): 2.835 -0.349 ----- -1.209 ----- -0.086 RESID 16 (I): -1.059 -0.131 ----- -2.121 ----- 0.540 RESID 17 (K): -0.268 0.166 ----- -0.664 ----- -0.680 RESID 18 (Q): 1.975 -0.119 ----- ----- ----- -0.109 RESID 19 (D): 4.757 0.073 ----- ----- ----- -0.353 RESID 20 (L): 1.383 0.265 ----- ----- ----- -1.778 RESID 21 (S): 6.978 -0.382 ----- ----- ----- 0.439 RESID 22 (K): 0.981 -0.023 ----- ----- ----- -0.143 RESID 23 (D): 0.861 -0.201 ----- -0.157 ----- -0.096 RESID 24 (W): 1.250 -0.081 ----- -1.694 ----- -0.432 RESID 25 (C): -0.447 1.847 ----- ----- ----- 1.666 RESID 26 (C): 1.043 0.297 ----- -5.467 ----- 1.028 RESID 27 (D): 2.561 -0.237 ----- 0.346 ----- -0.236 RESID 28 (F): 1.660 -0.047 ----- -0.875 ----- 1.406 RESID 29 (V): -1.623 0.038 ----- 0.994 ----- 0.303 RESID 30 (K): -1.592 0.249 ----- ----- ----- -0.135 RESID 31 (D): 3.397 -0.028 ----- 0.478 ----- 0.750 RESID 32 (I): -0.783 0.033 ----- 2.281 ----- 0.383 RESID 33 (R): -3.297 -0.021 ----- -0.750 ----- 0.270 RESID 34 (M): -1.038 0.143 ----- 0.365 ----- 0.037 RESID 35 (N): -0.511 0.100 ----- -0.092 ----- 0.002 RESID 37 (P): ----- -0.164 ----- -1.222 ----- ----- RESID 38 (A): -10.341 -0.435 ----- 2.521 ----- 0.365 RESID 39 (D): -7.153 -0.219 ----- ----- ----- 0.452 RESID 40 (K): -3.677 0.148 ----- -0.060 ----- -1.044 RESID 41 (C): 2.449 0.410 ----- -5.440 ----- -0.676 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 37 Average Difference: 0.179 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 41 Average Difference: 0.017 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.169 ppm Count: 27 Average Difference: 0.603 +/- 2.124 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 37 Average Difference: -0.069 +/- 0.732 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.731 -0.361 RESID 2 (P): CA 62.800 62.800 62.664 0.136 RESID 3 (Y): N 120.600 120.600 125.158 -4.558 RESID 3 (Y): HA 4.310 4.310 4.367 -0.057 RESID 3 (Y): H 8.160 8.160 8.589 -0.429 RESID 4 (C): N 119.100 119.100 120.103 -1.003 RESID 4 (C): HA 3.330 3.330 3.887 -0.557 RESID 4 (C): CA 53.500 53.500 58.721 -5.221 RESID 4 (C): H 7.700 7.700 8.281 -0.581 RESID 5 (G): N 107.900 107.900 111.185 -3.285 RESID 5 (G): CA 43.700 43.700 47.041 -3.341 RESID 5 (G): H 5.930 5.930 8.825 -2.895 RESID 6 (Q): N 114.200 114.200 121.613 -7.413 RESID 6 (Q): HA 4.420 4.420 4.538 -0.118 RESID 6 (Q): CA 56.200 56.200 55.285 0.915 RESID 6 (Q): H 8.710 8.710 9.175 -0.465 RESID 7 (T): N 106.600 106.600 109.802 -3.202 RESID 7 (T): HA 4.780 4.780 4.739 0.041 RESID 7 (T): CA 58.700 58.700 60.144 -1.444 RESID 7 (T): H 7.300 7.300 8.457 -1.157 RESID 8 (G): N 110.400 110.400 107.550 2.850 RESID 8 (G): CA 48.000 48.000 45.995 2.005 RESID 8 (G): H 9.260 9.260 8.312 0.948 RESID 9 (A): N 123.400 123.400 123.869 -0.469 RESID 9 (A): HA 4.090 4.090 4.365 -0.275 RESID 9 (A): CA 55.600 55.600 54.200 1.400 RESID 9 (A): H 8.490 8.490 7.591 0.899 RESID 10 (E): N 119.500 119.500 117.106 2.394 RESID 10 (E): HA 4.230 4.230 4.284 -0.054 RESID 10 (E): CA 59.300 59.300 58.356 0.944 RESID 10 (E): H 7.790 7.790 7.853 -0.063 RESID 11 (C): N 118.300 118.300 119.114 -0.814 RESID 11 (C): HA 4.850 4.850 4.530 0.320 RESID 11 (C): H 8.460 8.460 7.984 0.476 RESID 12 (Y): N 121.800 121.800 122.064 -0.264 RESID 12 (Y): HA 4.020 4.020 4.243 -0.223 RESID 12 (Y): H 8.860 8.860 8.223 0.637 RESID 13 (S): N 114.500 114.500 114.330 0.170 RESID 13 (S): HA 4.130 4.130 3.953 0.177 RESID 13 (S): CA 62.600 62.600 60.956 1.645 RESID 13 (S): H 7.910 7.910 8.339 -0.429 RESID 14 (W): N 122.400 122.400 122.953 -0.553 RESID 14 (W): HA 4.020 4.020 4.380 -0.360 RESID 14 (W): H 8.680 8.680 7.918 0.762 RESID 15 (C): N 120.500 120.500 119.019 1.481 RESID 15 (C): HA 3.530 3.530 2.968 0.562 RESID 15 (C): CA 60.500 60.500 61.623 -1.123 RESID 15 (C): H 8.120 8.120 7.844 0.276 RESID 16 (I): N 120.300 120.300 118.902 1.398 RESID 16 (I): HA 3.930 3.930 3.563 0.367 RESID 16 (I): CA 61.700 61.700 62.106 -0.406 RESID 16 (I): H 8.250 8.250 7.387 0.863 RESID 17 (K): N 121.700 121.700 122.987 -1.287 RESID 17 (K): HA 4.100 4.100 3.869 0.231 RESID 17 (K): CA 58.100 58.100 58.944 -0.844 RESID 17 (K): H 7.800 7.800 8.469 -0.669 RESID 18 (Q): N 117.600 117.600 115.299 2.301 RESID 18 (Q): HA 4.030 4.030 3.931 0.099 RESID 18 (Q): H 7.240 7.240 8.015 -0.775 RESID 19 (D): N 121.800 121.800 117.779 4.021 RESID 19 (D): HA 4.320 4.320 4.206 0.114 RESID 19 (D): H 8.050 8.050 8.007 0.043 RESID 20 (L): N 119.400 119.400 116.327 3.073 RESID 20 (L): HA 4.300 4.300 4.120 0.180 RESID 20 (L): H 6.430 6.430 8.204 -1.774 RESID 21 (S): N 115.500 115.500 108.546 6.954 RESID 21 (S): HA 4.290 4.290 4.545 -0.255 RESID 21 (S): H 8.260 8.260 7.430 0.830 RESID 22 (K): N 122.700 122.700 126.096 -3.396 RESID 22 (K): HA 4.020 4.020 4.152 -0.132 RESID 22 (K): H 8.690 8.690 8.932 -0.242 RESID 23 (D): N 117.000 117.000 120.294 -3.294 RESID 23 (D): HA 4.370 4.370 4.675 -0.305 RESID 23 (D): CA 55.300 55.300 54.746 0.554 RESID 23 (D): H 8.260 8.260 7.928 0.332 RESID 24 (W): N 122.400 122.400 122.144 0.256 RESID 24 (W): HA 4.240 4.240 4.478 -0.238 RESID 24 (W): CA 59.300 59.300 60.910 -1.610 RESID 24 (W): H 7.910 7.910 8.361 -0.451 RESID 25 (C): N 117.800 117.800 117.137 0.663 RESID 25 (C): HA 4.890 4.890 4.901 -0.011 RESID 25 (C): H 9.110 9.110 8.079 1.031 RESID 26 (C): N 120.700 120.700 121.198 -0.498 RESID 26 (C): HA 4.530 4.530 4.318 0.212 RESID 26 (C): CA 58.900 58.900 63.732 -4.832 RESID 26 (C): H 8.940 8.940 8.450 0.490 RESID 27 (D): N 120.700 120.700 119.122 1.578 RESID 27 (D): HA 4.330 4.330 4.621 -0.291 RESID 27 (D): CA 57.100 57.100 56.824 0.276 RESID 27 (D): H 7.400 7.400 8.421 -1.021 RESID 28 (F): N 123.100 123.100 121.477 1.623 RESID 28 (F): HA 4.070 4.070 4.304 -0.234 RESID 28 (F): CA 60.200 60.200 61.147 -0.947 RESID 28 (F): H 8.590 8.590 7.477 1.113 RESID 29 (V): N 116.200 116.200 118.352 -2.152 RESID 29 (V): HA 3.120 3.120 3.056 0.064 RESID 29 (V): CA 66.100 66.100 65.677 0.423 RESID 29 (V): H 7.760 7.760 7.735 0.025 RESID 30 (K): N 117.300 117.300 117.652 -0.352 RESID 30 (K): HA 4.260 4.260 4.024 0.236 RESID 30 (K): H 7.280 7.280 7.467 -0.187 RESID 31 (D): N 122.600 122.600 119.191 3.409 RESID 31 (D): HA 4.410 4.410 4.534 -0.124 RESID 31 (D): CA 56.800 56.800 56.733 0.067 RESID 31 (D): H 8.510 8.510 7.786 0.724 RESID 32 (I): N 112.500 112.500 113.714 -1.214 RESID 32 (I): HA 4.310 4.310 4.234 0.076 RESID 32 (I): CA 62.800 62.800 60.210 2.590 RESID 32 (I): H 7.320 7.320 6.893 0.427 RESID 33 (R): N 114.200 114.200 119.774 -5.574 RESID 33 (R): HA 3.870 3.870 3.929 -0.059 RESID 33 (R): CA 56.600 56.600 57.179 -0.579 RESID 33 (R): H 7.880 7.880 7.888 -0.008 RESID 34 (M): N 117.100 117.100 117.836 -0.736 RESID 34 (M): HA 4.640 4.640 4.663 -0.023 RESID 34 (M): CA 54.300 54.300 52.844 1.456 RESID 34 (M): H 7.570 7.570 8.037 -0.467 RESID 35 (N): N 118.000 118.000 119.957 -1.957 RESID 35 (N): HA 5.170 5.170 5.194 -0.024 RESID 35 (N): CA 50.400 50.400 51.039 -0.639 RESID 35 (N): H 8.390 8.390 8.713 -0.323 RESID 37 (P): HA 4.320 4.320 4.471 -0.151 RESID 37 (P): CA 61.200 61.200 62.290 -1.090 RESID 38 (A): N 114.400 114.400 123.554 -9.154 RESID 38 (A): HA 3.990 3.990 4.385 -0.395 RESID 38 (A): CA 54.400 54.400 52.885 1.515 RESID 38 (A): H 8.770 8.770 8.304 0.466 RESID 39 (D): N 112.400 112.400 117.776 -5.376 RESID 39 (D): HA 4.310 4.310 4.752 -0.442 RESID 39 (D): H 8.710 8.710 8.181 0.529 RESID 40 (K): N 117.000 117.000 118.765 -1.765 RESID 40 (K): HA 4.370 4.370 4.406 -0.036 RESID 40 (K): CA 57.000 57.000 56.971 0.029 RESID 40 (K): H 6.990 6.990 8.009 -1.019 RESID 41 (C): N 121.600 121.600 121.390 0.210 RESID 41 (C): HA 5.180 5.180 4.990 0.190 RESID 41 (C): CA 50.900 50.900 55.898 -4.998 RESID 41 (C): H 7.520 7.520 8.356 -0.836 N HA C CA CB H RESID 3 (Y): -4.558 -0.057 ----- ----- ----- -0.429 RESID 4 (C): -1.003 -0.557 ----- -5.221 ----- -0.581 RESID 5 (G): -3.285 ----- ----- -3.341 ----- -2.895 RESID 6 (Q): -7.413 -0.118 ----- 0.915 ----- -0.465 RESID 7 (T): -3.202 0.041 ----- -1.444 ----- -1.157 RESID 8 (G): 2.850 ----- ----- 2.005 ----- 0.948 RESID 9 (A): -0.469 -0.275 ----- 1.400 ----- 0.899 RESID 10 (E): 2.394 -0.054 ----- 0.944 ----- -0.063 RESID 11 (C): -0.814 0.320 ----- ----- ----- 0.476 RESID 12 (Y): -0.264 -0.223 ----- ----- ----- 0.637 RESID 13 (S): 0.170 0.177 ----- 1.645 ----- -0.429 RESID 14 (W): -0.553 -0.360 ----- ----- ----- 0.762 RESID 15 (C): 1.481 0.562 ----- -1.123 ----- 0.276 RESID 16 (I): 1.398 0.367 ----- -0.406 ----- 0.863 RESID 17 (K): -1.287 0.231 ----- -0.844 ----- -0.669 RESID 18 (Q): 2.301 0.099 ----- ----- ----- -0.775 RESID 19 (D): 4.021 0.114 ----- ----- ----- 0.043 RESID 20 (L): 3.073 0.180 ----- ----- ----- -1.774 RESID 21 (S): 6.954 -0.255 ----- ----- ----- 0.830 RESID 22 (K): -3.396 -0.132 ----- ----- ----- -0.242 RESID 23 (D): -3.294 -0.305 ----- 0.554 ----- 0.332 RESID 24 (W): 0.256 -0.238 ----- -1.610 ----- -0.451 RESID 25 (C): 0.663 -0.011 ----- ----- ----- 1.031 RESID 26 (C): -0.498 0.212 ----- -4.832 ----- 0.490 RESID 27 (D): 1.578 -0.291 ----- 0.276 ----- -1.021 RESID 28 (F): 1.623 -0.234 ----- -0.947 ----- 1.113 RESID 29 (V): -2.152 0.064 ----- 0.423 ----- 0.025 RESID 30 (K): -0.352 0.236 ----- ----- ----- -0.187 RESID 31 (D): 3.409 -0.124 ----- 0.067 ----- 0.724 RESID 32 (I): -1.214 0.076 ----- 2.590 ----- 0.427 RESID 33 (R): -5.574 -0.059 ----- -0.579 ----- -0.008 RESID 34 (M): -0.736 -0.023 ----- 1.456 ----- -0.467 RESID 35 (N): -1.957 -0.024 ----- -0.639 ----- -0.323 RESID 37 (P): ----- -0.151 ----- -1.090 ----- ----- RESID 38 (A): -9.154 -0.395 ----- 1.515 ----- 0.466 RESID 39 (D): -5.376 -0.442 ----- ----- ----- 0.529 RESID 40 (K): -1.765 -0.036 ----- 0.029 ----- -1.019 RESID 41 (C): 0.210 0.190 ----- -4.998 ----- -0.836 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 37 Average Difference: 0.701 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 41 Average Difference: 0.049 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.095 ppm Count: 27 Average Difference: 0.486 +/- 2.077 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.847 ppm Count: 37 Average Difference: 0.079 +/- 0.855 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.685 -0.315 RESID 2 (P): CA 62.800 62.800 63.396 -0.596 RESID 3 (Y): N 120.600 120.600 121.319 -0.719 RESID 3 (Y): HA 4.310 4.310 4.583 -0.273 RESID 3 (Y): H 8.160 8.160 7.903 0.257 RESID 4 (C): N 119.100 119.100 125.161 -6.061 RESID 4 (C): HA 3.330 3.330 4.615 -1.285 RESID 4 (C): CA 53.500 53.500 57.373 -3.873 RESID 4 (C): H 7.700 7.700 8.108 -0.408 RESID 5 (G): N 107.900 107.900 109.481 -1.581 RESID 5 (G): CA 43.700 43.700 45.639 -1.939 RESID 5 (G): H 5.930 5.930 8.149 -2.219 RESID 6 (Q): N 114.200 114.200 121.041 -6.841 RESID 6 (Q): HA 4.420 4.420 4.408 0.012 RESID 6 (Q): CA 56.200 56.200 55.837 0.362 RESID 6 (Q): H 8.710 8.710 8.512 0.198 RESID 7 (T): N 106.600 106.600 111.786 -5.186 RESID 7 (T): HA 4.780 4.780 4.792 -0.012 RESID 7 (T): CA 58.700 58.700 61.104 -2.404 RESID 7 (T): H 7.300 7.300 7.231 0.069 RESID 8 (G): N 110.400 110.400 110.996 -0.596 RESID 8 (G): CA 48.000 48.000 47.048 0.952 RESID 8 (G): H 9.260 9.260 8.693 0.567 RESID 9 (A): N 123.400 123.400 123.870 -0.470 RESID 9 (A): HA 4.090 4.090 3.892 0.198 RESID 9 (A): CA 55.600 55.600 55.536 0.064 RESID 9 (A): H 8.490 8.490 7.722 0.768 RESID 10 (E): N 119.500 119.500 116.923 2.577 RESID 10 (E): HA 4.230 4.230 4.078 0.152 RESID 10 (E): CA 59.300 59.300 59.246 0.054 RESID 10 (E): H 7.790 7.790 8.604 -0.814 RESID 11 (C): N 118.300 118.300 118.901 -0.601 RESID 11 (C): HA 4.850 4.850 4.532 0.318 RESID 11 (C): H 8.460 8.460 7.934 0.526 RESID 12 (Y): N 121.800 121.800 121.195 0.605 RESID 12 (Y): HA 4.020 4.020 4.263 -0.243 RESID 12 (Y): H 8.860 8.860 8.935 -0.075 RESID 13 (S): N 114.500 114.500 114.772 -0.272 RESID 13 (S): HA 4.130 4.130 4.417 -0.287 RESID 13 (S): CA 62.600 62.600 60.875 1.725 RESID 13 (S): H 7.910 7.910 7.731 0.179 RESID 14 (W): N 122.400 122.400 123.731 -1.331 RESID 14 (W): HA 4.020 4.020 4.716 -0.696 RESID 14 (W): H 8.680 8.680 8.234 0.446 RESID 15 (C): N 120.500 120.500 117.417 3.083 RESID 15 (C): HA 3.530 3.530 3.585 -0.055 RESID 15 (C): CA 60.500 60.500 60.638 -0.138 RESID 15 (C): H 8.120 8.120 8.217 -0.097 RESID 16 (I): N 120.300 120.300 121.738 -1.438 RESID 16 (I): HA 3.930 3.930 3.922 0.008 RESID 16 (I): CA 61.700 61.700 62.298 -0.598 RESID 16 (I): H 8.250 8.250 7.654 0.596 RESID 17 (K): N 121.700 121.700 120.855 0.845 RESID 17 (K): HA 4.100 4.100 3.874 0.226 RESID 17 (K): CA 58.100 58.100 59.314 -1.214 RESID 17 (K): H 7.800 7.800 7.844 -0.044 RESID 18 (Q): N 117.600 117.600 117.063 0.537 RESID 18 (Q): HA 4.030 4.030 3.849 0.181 RESID 18 (Q): H 7.240 7.240 7.487 -0.247 RESID 19 (D): N 121.800 121.800 114.963 6.837 RESID 19 (D): HA 4.320 4.320 4.268 0.052 RESID 19 (D): H 8.050 8.050 8.190 -0.140 RESID 20 (L): N 119.400 119.400 117.520 1.880 RESID 20 (L): HA 4.300 4.300 4.264 0.036 RESID 20 (L): H 6.430 6.430 8.421 -1.991 RESID 21 (S): N 115.500 115.500 108.990 6.510 RESID 21 (S): HA 4.290 4.290 4.456 -0.166 RESID 21 (S): H 8.260 8.260 7.542 0.718 RESID 22 (K): N 122.700 122.700 121.492 1.208 RESID 22 (K): HA 4.020 4.020 4.323 -0.303 RESID 22 (K): H 8.690 8.690 8.802 -0.112 RESID 23 (D): N 117.000 117.000 118.658 -1.658 RESID 23 (D): HA 4.370 4.370 4.589 -0.219 RESID 23 (D): CA 55.300 55.300 56.126 -0.826 RESID 23 (D): H 8.260 8.260 8.628 -0.368 RESID 24 (W): N 122.400 122.400 120.667 1.733 RESID 24 (W): HA 4.240 4.240 4.326 -0.086 RESID 24 (W): CA 59.300 59.300 60.474 -1.174 RESID 24 (W): H 7.910 7.910 7.583 0.327 RESID 25 (C): N 117.800 117.800 118.170 -0.370 RESID 25 (C): HA 4.890 4.890 2.906 1.984 RESID 25 (C): H 9.110 9.110 7.460 1.650 RESID 26 (C): N 120.700 120.700 119.329 1.371 RESID 26 (C): HA 4.530 4.530 4.141 0.389 RESID 26 (C): CA 58.900 58.900 63.947 -5.047 RESID 26 (C): H 8.940 8.940 8.020 0.920 RESID 27 (D): N 120.700 120.700 118.437 2.263 RESID 27 (D): HA 4.330 4.330 4.634 -0.304 RESID 27 (D): CA 57.100 57.100 56.343 0.756 RESID 27 (D): H 7.400 7.400 7.770 -0.370 RESID 28 (F): N 123.100 123.100 121.939 1.161 RESID 28 (F): HA 4.070 4.070 3.962 0.108 RESID 28 (F): CA 60.200 60.200 60.990 -0.790 RESID 28 (F): H 8.590 8.590 7.175 1.415 RESID 29 (V): N 116.200 116.200 114.727 1.473 RESID 29 (V): HA 3.120 3.120 3.490 -0.370 RESID 29 (V): CA 66.100 66.100 66.308 -0.208 RESID 29 (V): H 7.760 7.760 7.998 -0.238 RESID 30 (K): N 117.300 117.300 119.043 -1.743 RESID 30 (K): HA 4.260 4.260 4.069 0.191 RESID 30 (K): H 7.280 7.280 7.511 -0.231 RESID 31 (D): N 122.600 122.600 120.121 2.479 RESID 31 (D): HA 4.410 4.410 4.388 0.022 RESID 31 (D): CA 56.800 56.800 56.393 0.407 RESID 31 (D): H 8.510 8.510 7.971 0.539 RESID 32 (I): N 112.500 112.500 112.711 -0.211 RESID 32 (I): HA 4.310 4.310 4.289 0.021 RESID 32 (I): CA 62.800 62.800 59.999 2.801 RESID 32 (I): H 7.320 7.320 7.017 0.303 RESID 33 (R): N 114.200 114.200 118.531 -4.331 RESID 33 (R): HA 3.870 3.870 3.873 -0.003 RESID 33 (R): CA 56.600 56.600 57.149 -0.549 RESID 33 (R): H 7.880 7.880 7.654 0.226 RESID 34 (M): N 117.100 117.100 117.603 -0.503 RESID 34 (M): HA 4.640 4.640 4.563 0.077 RESID 34 (M): CA 54.300 54.300 53.656 0.644 RESID 34 (M): H 7.570 7.570 7.447 0.123 RESID 35 (N): N 118.000 118.000 118.716 -0.716 RESID 35 (N): HA 5.170 5.170 5.201 -0.031 RESID 35 (N): CA 50.400 50.400 50.749 -0.349 RESID 35 (N): H 8.390 8.390 8.631 -0.241 RESID 37 (P): HA 4.320 4.320 4.415 -0.095 RESID 37 (P): CA 61.200 61.200 62.338 -1.138 RESID 38 (A): N 114.400 114.400 124.992 -10.592 RESID 38 (A): HA 3.990 3.990 4.284 -0.294 RESID 38 (A): CA 54.400 54.400 51.964 2.437 RESID 38 (A): H 8.770 8.770 8.417 0.353 RESID 39 (D): N 112.400 112.400 119.216 -6.816 RESID 39 (D): HA 4.310 4.310 4.664 -0.354 RESID 39 (D): H 8.710 8.710 8.073 0.637 RESID 40 (K): N 117.000 117.000 118.420 -1.420 RESID 40 (K): HA 4.370 4.370 4.465 -0.095 RESID 40 (K): CA 57.000 57.000 55.917 1.083 RESID 40 (K): H 6.990 6.990 7.853 -0.863 RESID 41 (C): N 121.600 121.600 120.920 0.680 RESID 41 (C): HA 5.180 5.180 4.994 0.186 RESID 41 (C): CA 50.900 50.900 57.200 -6.300 RESID 41 (C): H 7.520 7.520 8.342 -0.822 N HA C CA CB H RESID 3 (Y): -0.719 -0.273 ----- ----- ----- 0.257 RESID 4 (C): -6.061 -1.285 ----- -3.873 ----- -0.408 RESID 5 (G): -1.581 ----- ----- -1.939 ----- -2.219 RESID 6 (Q): -6.841 0.012 ----- 0.362 ----- 0.198 RESID 7 (T): -5.186 -0.012 ----- -2.404 ----- 0.069 RESID 8 (G): -0.596 ----- ----- 0.952 ----- 0.567 RESID 9 (A): -0.470 0.198 ----- 0.064 ----- 0.768 RESID 10 (E): 2.577 0.152 ----- 0.054 ----- -0.814 RESID 11 (C): -0.601 0.318 ----- ----- ----- 0.526 RESID 12 (Y): 0.605 -0.243 ----- ----- ----- -0.075 RESID 13 (S): -0.272 -0.287 ----- 1.725 ----- 0.179 RESID 14 (W): -1.331 -0.696 ----- ----- ----- 0.446 RESID 15 (C): 3.083 -0.055 ----- -0.138 ----- -0.097 RESID 16 (I): -1.438 0.008 ----- -0.598 ----- 0.596 RESID 17 (K): 0.845 0.226 ----- -1.214 ----- -0.044 RESID 18 (Q): 0.537 0.181 ----- ----- ----- -0.247 RESID 19 (D): 6.837 0.052 ----- ----- ----- -0.140 RESID 20 (L): 1.880 0.036 ----- ----- ----- -1.991 RESID 21 (S): 6.510 -0.166 ----- ----- ----- 0.718 RESID 22 (K): 1.208 -0.303 ----- ----- ----- -0.112 RESID 23 (D): -1.658 -0.219 ----- -0.826 ----- -0.368 RESID 24 (W): 1.733 -0.086 ----- -1.174 ----- 0.327 RESID 25 (C): -0.370 1.984 ----- ----- ----- 1.650 RESID 26 (C): 1.371 0.389 ----- -5.047 ----- 0.920 RESID 27 (D): 2.263 -0.304 ----- 0.756 ----- -0.370 RESID 28 (F): 1.161 0.108 ----- -0.790 ----- 1.415 RESID 29 (V): 1.473 -0.370 ----- -0.208 ----- -0.238 RESID 30 (K): -1.743 0.191 ----- ----- ----- -0.231 RESID 31 (D): 2.479 0.022 ----- 0.407 ----- 0.539 RESID 32 (I): -0.211 0.021 ----- 2.801 ----- 0.303 RESID 33 (R): -4.331 -0.003 ----- -0.549 ----- 0.226 RESID 34 (M): -0.503 0.077 ----- 0.644 ----- 0.123 RESID 35 (N): -0.716 -0.031 ----- -0.349 ----- -0.241 RESID 37 (P): ----- -0.095 ----- -1.138 ----- ----- RESID 38 (A): -10.592 -0.294 ----- 2.437 ----- 0.353 RESID 39 (D): -6.816 -0.354 ----- ----- ----- 0.637 RESID 40 (K): -1.420 -0.095 ----- 1.083 ----- -0.863 RESID 41 (C): 0.680 0.186 ----- -6.300 ----- -0.822 DATA CS_STAT_INFO N RMS: 3.434 ppm Count: 37 Average Difference: 0.492 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 41 Average Difference: 0.009 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.077 ppm Count: 27 Average Difference: 0.587 +/- 2.030 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 37 Average Difference: -0.042 +/- 0.758 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.705 -0.335 RESID 2 (P): CA 62.800 62.800 63.208 -0.408 RESID 3 (Y): N 120.600 120.600 119.563 1.037 RESID 3 (Y): HA 4.310 4.310 4.505 -0.195 RESID 3 (Y): H 8.160 8.160 8.049 0.111 RESID 4 (C): N 119.100 119.100 120.937 -1.837 RESID 4 (C): HA 3.330 3.330 4.543 -1.213 RESID 4 (C): CA 53.500 53.500 58.446 -4.946 RESID 4 (C): H 7.700 7.700 7.693 0.007 RESID 5 (G): N 107.900 107.900 106.552 1.348 RESID 5 (G): CA 43.700 43.700 44.866 -1.166 RESID 5 (G): H 5.930 5.930 7.136 -1.206 RESID 6 (Q): N 114.200 114.200 118.135 -3.935 RESID 6 (Q): HA 4.420 4.420 4.517 -0.097 RESID 6 (Q): CA 56.200 56.200 56.283 -0.083 RESID 6 (Q): H 8.710 8.710 8.549 0.161 RESID 7 (T): N 106.600 106.600 107.836 -1.236 RESID 7 (T): HA 4.780 4.780 4.590 0.190 RESID 7 (T): CA 58.700 58.700 59.972 -1.272 RESID 7 (T): H 7.300 7.300 7.303 -0.003 RESID 8 (G): N 110.400 110.400 111.172 -0.772 RESID 8 (G): CA 48.000 48.000 47.372 0.628 RESID 8 (G): H 9.260 9.260 9.220 0.040 RESID 9 (A): N 123.400 123.400 124.734 -1.334 RESID 9 (A): HA 4.090 4.090 3.821 0.269 RESID 9 (A): CA 55.600 55.600 55.297 0.303 RESID 9 (A): H 8.490 8.490 8.575 -0.085 RESID 10 (E): N 119.500 119.500 117.759 1.741 RESID 10 (E): HA 4.230 4.230 4.048 0.182 RESID 10 (E): CA 59.300 59.300 59.491 -0.191 RESID 10 (E): H 7.790 7.790 8.185 -0.395 RESID 11 (C): N 118.300 118.300 118.632 -0.332 RESID 11 (C): HA 4.850 4.850 4.473 0.377 RESID 11 (C): H 8.460 8.460 7.587 0.873 RESID 12 (Y): N 121.800 121.800 120.983 0.817 RESID 12 (Y): HA 4.020 4.020 4.281 -0.261 RESID 12 (Y): H 8.860 8.860 9.011 -0.151 RESID 13 (S): N 114.500 114.500 114.636 -0.136 RESID 13 (S): HA 4.130 4.130 4.451 -0.321 RESID 13 (S): CA 62.600 62.600 61.906 0.694 RESID 13 (S): H 7.910 7.910 7.845 0.065 RESID 14 (W): N 122.400 122.400 122.867 -0.467 RESID 14 (W): HA 4.020 4.020 4.702 -0.682 RESID 14 (W): H 8.680 8.680 8.039 0.641 RESID 15 (C): N 120.500 120.500 118.569 1.931 RESID 15 (C): HA 3.530 3.530 3.693 -0.163 RESID 15 (C): CA 60.500 60.500 61.168 -0.668 RESID 15 (C): H 8.120 8.120 8.705 -0.585 RESID 16 (I): N 120.300 120.300 121.666 -1.366 RESID 16 (I): HA 3.930 3.930 4.148 -0.218 RESID 16 (I): CA 61.700 61.700 64.010 -2.310 RESID 16 (I): H 8.250 8.250 7.766 0.484 RESID 17 (K): N 121.700 121.700 121.274 0.426 RESID 17 (K): HA 4.100 4.100 3.957 0.143 RESID 17 (K): CA 58.100 58.100 58.666 -0.566 RESID 17 (K): H 7.800 7.800 7.375 0.425 RESID 18 (Q): N 117.600 117.600 117.307 0.293 RESID 18 (Q): HA 4.030 4.030 3.982 0.048 RESID 18 (Q): H 7.240 7.240 7.349 -0.109 RESID 19 (D): N 121.800 121.800 116.861 4.939 RESID 19 (D): HA 4.320 4.320 4.218 0.102 RESID 19 (D): H 8.050 8.050 7.988 0.062 RESID 20 (L): N 119.400 119.400 117.072 2.328 RESID 20 (L): HA 4.300 4.300 4.253 0.047 RESID 20 (L): H 6.430 6.430 8.305 -1.875 RESID 21 (S): N 115.500 115.500 109.417 6.083 RESID 21 (S): HA 4.290 4.290 4.531 -0.241 RESID 21 (S): H 8.260 8.260 7.607 0.653 RESID 22 (K): N 122.700 122.700 121.372 1.328 RESID 22 (K): HA 4.020 4.020 4.126 -0.106 RESID 22 (K): H 8.690 8.690 8.555 0.135 RESID 23 (D): N 117.000 117.000 118.463 -1.463 RESID 23 (D): HA 4.370 4.370 4.424 -0.054 RESID 23 (D): CA 55.300 55.300 57.060 -1.760 RESID 23 (D): H 8.260 8.260 8.765 -0.505 RESID 24 (W): N 122.400 122.400 121.021 1.379 RESID 24 (W): HA 4.240 4.240 4.237 0.003 RESID 24 (W): CA 59.300 59.300 59.796 -0.496 RESID 24 (W): H 7.910 7.910 8.040 -0.130 RESID 25 (C): N 117.800 117.800 118.023 -0.223 RESID 25 (C): HA 4.890 4.890 3.129 1.761 RESID 25 (C): H 9.110 9.110 7.167 1.943 RESID 26 (C): N 120.700 120.700 120.001 0.699 RESID 26 (C): HA 4.530 4.530 4.288 0.242 RESID 26 (C): CA 58.900 58.900 63.319 -4.420 RESID 26 (C): H 8.940 8.940 7.883 1.057 RESID 27 (D): N 120.700 120.700 118.443 2.257 RESID 27 (D): HA 4.330 4.330 4.569 -0.239 RESID 27 (D): CA 57.100 57.100 55.923 1.177 RESID 27 (D): H 7.400 7.400 7.891 -0.491 RESID 28 (F): N 123.100 123.100 121.913 1.187 RESID 28 (F): HA 4.070 4.070 4.237 -0.167 RESID 28 (F): CA 60.200 60.200 61.017 -0.817 RESID 28 (F): H 8.590 8.590 7.740 0.850 RESID 29 (V): N 116.200 116.200 119.642 -3.442 RESID 29 (V): HA 3.120 3.120 3.209 -0.089 RESID 29 (V): CA 66.100 66.100 65.531 0.569 RESID 29 (V): H 7.760 7.760 7.786 -0.026 RESID 30 (K): N 117.300 117.300 118.941 -1.641 RESID 30 (K): HA 4.260 4.260 3.950 0.310 RESID 30 (K): H 7.280 7.280 7.513 -0.233 RESID 31 (D): N 122.600 122.600 119.321 3.279 RESID 31 (D): HA 4.410 4.410 4.354 0.056 RESID 31 (D): CA 56.800 56.800 57.292 -0.492 RESID 31 (D): H 8.510 8.510 7.424 1.086 RESID 32 (I): N 112.500 112.500 115.397 -2.897 RESID 32 (I): HA 4.310 4.310 4.212 0.098 RESID 32 (I): CA 62.800 62.800 60.343 2.457 RESID 32 (I): H 7.320 7.320 7.110 0.210 RESID 33 (R): N 114.200 114.200 117.098 -2.898 RESID 33 (R): HA 3.870 3.870 3.823 0.047 RESID 33 (R): CA 56.600 56.600 57.061 -0.461 RESID 33 (R): H 7.880 7.880 7.702 0.178 RESID 34 (M): N 117.100 117.100 118.291 -1.191 RESID 34 (M): HA 4.640 4.640 4.573 0.067 RESID 34 (M): CA 54.300 54.300 53.055 1.245 RESID 34 (M): H 7.570 7.570 7.677 -0.107 RESID 35 (N): N 118.000 118.000 118.112 -0.112 RESID 35 (N): HA 5.170 5.170 5.152 0.018 RESID 35 (N): CA 50.400 50.400 51.068 -0.668 RESID 35 (N): H 8.390 8.390 8.614 -0.224 RESID 37 (P): HA 4.320 4.320 4.404 -0.084 RESID 37 (P): CA 61.200 61.200 62.396 -1.196 RESID 38 (A): N 114.400 114.400 126.598 -12.198 RESID 38 (A): HA 3.990 3.990 4.192 -0.202 RESID 38 (A): CA 54.400 54.400 53.450 0.950 RESID 38 (A): H 8.770 8.770 8.482 0.289 RESID 39 (D): N 112.400 112.400 118.308 -5.908 RESID 39 (D): HA 4.310 4.310 4.524 -0.214 RESID 39 (D): H 8.710 8.710 8.078 0.632 RESID 40 (K): N 117.000 117.000 119.736 -2.736 RESID 40 (K): HA 4.370 4.370 4.226 0.144 RESID 40 (K): CA 57.000 57.000 56.652 0.348 RESID 40 (K): H 6.990 6.990 8.104 -1.114 RESID 41 (C): N 121.600 121.600 118.184 3.416 RESID 41 (C): HA 5.180 5.180 5.101 0.079 RESID 41 (C): CA 50.900 50.900 55.163 -4.263 RESID 41 (C): H 7.520 7.520 7.736 -0.216 N HA C CA CB H RESID 3 (Y): 1.037 -0.195 ----- ----- ----- 0.111 RESID 4 (C): -1.837 -1.213 ----- -4.946 ----- 0.007 RESID 5 (G): 1.348 ----- ----- -1.166 ----- -1.206 RESID 6 (Q): -3.935 -0.097 ----- -0.083 ----- 0.161 RESID 7 (T): -1.236 0.190 ----- -1.272 ----- -0.003 RESID 8 (G): -0.772 ----- ----- 0.628 ----- 0.040 RESID 9 (A): -1.334 0.269 ----- 0.303 ----- -0.085 RESID 10 (E): 1.741 0.182 ----- -0.191 ----- -0.395 RESID 11 (C): -0.332 0.377 ----- ----- ----- 0.873 RESID 12 (Y): 0.817 -0.261 ----- ----- ----- -0.151 RESID 13 (S): -0.136 -0.321 ----- 0.694 ----- 0.065 RESID 14 (W): -0.467 -0.682 ----- ----- ----- 0.641 RESID 15 (C): 1.931 -0.163 ----- -0.668 ----- -0.585 RESID 16 (I): -1.366 -0.218 ----- -2.310 ----- 0.484 RESID 17 (K): 0.426 0.143 ----- -0.566 ----- 0.425 RESID 18 (Q): 0.293 0.048 ----- ----- ----- -0.109 RESID 19 (D): 4.939 0.102 ----- ----- ----- 0.062 RESID 20 (L): 2.328 0.047 ----- ----- ----- -1.875 RESID 21 (S): 6.083 -0.241 ----- ----- ----- 0.653 RESID 22 (K): 1.328 -0.106 ----- ----- ----- 0.135 RESID 23 (D): -1.463 -0.054 ----- -1.760 ----- -0.505 RESID 24 (W): 1.379 0.003 ----- -0.496 ----- -0.130 RESID 25 (C): -0.223 1.761 ----- ----- ----- 1.943 RESID 26 (C): 0.699 0.242 ----- -4.420 ----- 1.057 RESID 27 (D): 2.257 -0.239 ----- 1.177 ----- -0.491 RESID 28 (F): 1.187 -0.167 ----- -0.817 ----- 0.850 RESID 29 (V): -3.442 -0.089 ----- 0.569 ----- -0.026 RESID 30 (K): -1.641 0.310 ----- ----- ----- -0.233 RESID 31 (D): 3.279 0.056 ----- -0.492 ----- 1.086 RESID 32 (I): -2.897 0.098 ----- 2.457 ----- 0.210 RESID 33 (R): -2.898 0.047 ----- -0.461 ----- 0.178 RESID 34 (M): -1.191 0.067 ----- 1.245 ----- -0.107 RESID 35 (N): -0.112 0.018 ----- -0.668 ----- -0.224 RESID 37 (P): ----- -0.084 ----- -1.196 ----- ----- RESID 38 (A): -12.198 -0.202 ----- 0.950 ----- 0.289 RESID 39 (D): -5.908 -0.214 ----- ----- ----- 0.632 RESID 40 (K): -2.736 0.144 ----- 0.348 ----- -1.114 RESID 41 (C): 3.416 0.079 ----- -4.263 ----- -0.216 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 37 Average Difference: 0.314 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 41 Average Difference: 0.010 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 27 Average Difference: 0.660 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 37 Average Difference: -0.066 +/- 0.681 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.557 -0.187 RESID 2 (P): CA 62.800 62.800 62.137 0.663 RESID 3 (Y): N 120.600 120.600 120.984 -0.384 RESID 3 (Y): HA 4.310 4.310 4.154 0.156 RESID 3 (Y): H 8.160 8.160 7.158 1.002 RESID 4 (C): N 119.100 119.100 122.933 -3.833 RESID 4 (C): HA 3.330 3.330 4.537 -1.207 RESID 4 (C): CA 53.500 53.500 58.445 -4.945 RESID 4 (C): H 7.700 7.700 8.425 -0.725 RESID 5 (G): N 107.900 107.900 112.638 -4.738 RESID 5 (G): CA 43.700 43.700 46.393 -2.693 RESID 5 (G): H 5.930 5.930 8.104 -2.174 RESID 6 (Q): N 114.200 114.200 122.561 -8.361 RESID 6 (Q): HA 4.420 4.420 4.650 -0.230 RESID 6 (Q): CA 56.200 56.200 55.342 0.859 RESID 6 (Q): H 8.710 8.710 8.749 -0.039 RESID 7 (T): N 106.600 106.600 108.714 -2.114 RESID 7 (T): HA 4.780 4.780 4.697 0.083 RESID 7 (T): CA 58.700 58.700 60.526 -1.826 RESID 7 (T): H 7.300 7.300 7.706 -0.406 RESID 8 (G): N 110.400 110.400 107.312 3.088 RESID 8 (G): CA 48.000 48.000 46.215 1.785 RESID 8 (G): H 9.260 9.260 8.330 0.930 RESID 9 (A): N 123.400 123.400 124.853 -1.453 RESID 9 (A): HA 4.090 4.090 4.002 0.088 RESID 9 (A): CA 55.600 55.600 55.890 -0.290 RESID 9 (A): H 8.490 8.490 7.676 0.814 RESID 10 (E): N 119.500 119.500 116.385 3.115 RESID 10 (E): HA 4.230 4.230 4.033 0.197 RESID 10 (E): CA 59.300 59.300 59.083 0.217 RESID 10 (E): H 7.790 7.790 8.880 -1.090 RESID 11 (C): N 118.300 118.300 118.514 -0.214 RESID 11 (C): HA 4.850 4.850 4.733 0.117 RESID 11 (C): H 8.460 8.460 7.763 0.697 RESID 12 (Y): N 121.800 121.800 122.524 -0.724 RESID 12 (Y): HA 4.020 4.020 4.145 -0.125 RESID 12 (Y): H 8.860 8.860 9.277 -0.417 RESID 13 (S): N 114.500 114.500 114.642 -0.142 RESID 13 (S): HA 4.130 4.130 3.881 0.249 RESID 13 (S): CA 62.600 62.600 62.333 0.267 RESID 13 (S): H 7.910 7.910 8.588 -0.678 RESID 14 (W): N 122.400 122.400 121.456 0.944 RESID 14 (W): HA 4.020 4.020 4.589 -0.569 RESID 14 (W): H 8.680 8.680 7.839 0.841 RESID 15 (C): N 120.500 120.500 120.859 -0.359 RESID 15 (C): HA 3.530 3.530 4.048 -0.518 RESID 15 (C): CA 60.500 60.500 61.396 -0.896 RESID 15 (C): H 8.120 8.120 7.787 0.333 RESID 16 (I): N 120.300 120.300 118.830 1.470 RESID 16 (I): HA 3.930 3.930 3.988 -0.058 RESID 16 (I): CA 61.700 61.700 64.490 -2.789 RESID 16 (I): H 8.250 8.250 7.947 0.303 RESID 17 (K): N 121.700 121.700 121.386 0.314 RESID 17 (K): HA 4.100 4.100 3.893 0.207 RESID 17 (K): CA 58.100 58.100 58.828 -0.728 RESID 17 (K): H 7.800 7.800 7.592 0.208 RESID 18 (Q): N 117.600 117.600 117.479 0.121 RESID 18 (Q): HA 4.030 4.030 3.928 0.102 RESID 18 (Q): H 7.240 7.240 7.744 -0.504 RESID 19 (D): N 121.800 121.800 115.002 6.798 RESID 19 (D): HA 4.320 4.320 4.384 -0.064 RESID 19 (D): H 8.050 8.050 8.016 0.034 RESID 20 (L): N 119.400 119.400 118.375 1.025 RESID 20 (L): HA 4.300 4.300 4.328 -0.028 RESID 20 (L): H 6.430 6.430 8.737 -2.307 RESID 21 (S): N 115.500 115.500 110.187 5.313 RESID 21 (S): HA 4.290 4.290 4.535 -0.245 RESID 21 (S): H 8.260 8.260 7.760 0.500 RESID 22 (K): N 122.700 122.700 120.362 2.338 RESID 22 (K): HA 4.020 4.020 4.243 -0.223 RESID 22 (K): H 8.690 8.690 8.677 0.013 RESID 23 (D): N 117.000 117.000 118.786 -1.786 RESID 23 (D): HA 4.370 4.370 4.513 -0.143 RESID 23 (D): CA 55.300 55.300 56.087 -0.786 RESID 23 (D): H 8.260 8.260 8.096 0.164 RESID 24 (W): N 122.400 122.400 120.721 1.679 RESID 24 (W): HA 4.240 4.240 4.363 -0.123 RESID 24 (W): CA 59.300 59.300 60.507 -1.207 RESID 24 (W): H 7.910 7.910 7.736 0.174 RESID 25 (C): N 117.800 117.800 116.378 1.422 RESID 25 (C): HA 4.890 4.890 4.033 0.857 RESID 25 (C): H 9.110 9.110 7.701 1.409 RESID 26 (C): N 120.700 120.700 120.378 0.322 RESID 26 (C): HA 4.530 4.530 3.673 0.857 RESID 26 (C): CA 58.900 58.900 63.790 -4.890 RESID 26 (C): H 8.940 8.940 8.186 0.754 RESID 27 (D): N 120.700 120.700 118.243 2.457 RESID 27 (D): HA 4.330 4.330 4.567 -0.237 RESID 27 (D): CA 57.100 57.100 56.863 0.237 RESID 27 (D): H 7.400 7.400 7.507 -0.107 RESID 28 (F): N 123.100 123.100 121.521 1.579 RESID 28 (F): HA 4.070 4.070 3.959 0.111 RESID 28 (F): CA 60.200 60.200 60.528 -0.328 RESID 28 (F): H 8.590 8.590 7.379 1.211 RESID 29 (V): N 116.200 116.200 114.380 1.820 RESID 29 (V): HA 3.120 3.120 3.041 0.079 RESID 29 (V): CA 66.100 66.100 65.770 0.330 RESID 29 (V): H 7.760 7.760 7.490 0.270 RESID 30 (K): N 117.300 117.300 120.296 -2.996 RESID 30 (K): HA 4.260 4.260 3.980 0.280 RESID 30 (K): H 7.280 7.280 7.112 0.168 RESID 31 (D): N 122.600 122.600 120.619 1.981 RESID 31 (D): HA 4.410 4.410 4.280 0.130 RESID 31 (D): CA 56.800 56.800 57.538 -0.737 RESID 31 (D): H 8.510 8.510 8.321 0.189 RESID 32 (I): N 112.500 112.500 112.041 0.459 RESID 32 (I): HA 4.310 4.310 4.106 0.204 RESID 32 (I): CA 62.800 62.800 60.484 2.316 RESID 32 (I): H 7.320 7.320 7.020 0.300 RESID 33 (R): N 114.200 114.200 119.559 -5.359 RESID 33 (R): HA 3.870 3.870 3.924 -0.054 RESID 33 (R): CA 56.600 56.600 57.050 -0.450 RESID 33 (R): H 7.880 7.880 8.200 -0.320 RESID 34 (M): N 117.100 117.100 119.856 -2.756 RESID 34 (M): HA 4.640 4.640 4.641 -0.001 RESID 34 (M): CA 54.300 54.300 54.167 0.133 RESID 34 (M): H 7.570 7.570 7.836 -0.266 RESID 35 (N): N 118.000 118.000 119.857 -1.857 RESID 35 (N): HA 5.170 5.170 5.162 0.008 RESID 35 (N): CA 50.400 50.400 50.508 -0.108 RESID 35 (N): H 8.390 8.390 8.520 -0.130 RESID 37 (P): HA 4.320 4.320 4.567 -0.247 RESID 37 (P): CA 61.200 61.200 61.763 -0.563 RESID 38 (A): N 114.400 114.400 123.832 -9.432 RESID 38 (A): HA 3.990 3.990 4.440 -0.450 RESID 38 (A): CA 54.400 54.400 53.855 0.545 RESID 38 (A): H 8.770 8.770 8.474 0.296 RESID 39 (D): N 112.400 112.400 117.487 -5.087 RESID 39 (D): HA 4.310 4.310 4.472 -0.162 RESID 39 (D): H 8.710 8.710 8.420 0.290 RESID 40 (K): N 117.000 117.000 116.475 0.525 RESID 40 (K): HA 4.370 4.370 4.417 -0.047 RESID 40 (K): CA 57.000 57.000 56.482 0.518 RESID 40 (K): H 6.990 6.990 7.435 -0.445 RESID 41 (C): N 121.600 121.600 120.156 1.444 RESID 41 (C): HA 5.180 5.180 5.117 0.063 RESID 41 (C): CA 50.900 50.900 56.342 -5.442 RESID 41 (C): H 7.520 7.520 8.171 -0.651 N HA C CA CB H RESID 3 (Y): -0.384 0.156 ----- ----- ----- 1.002 RESID 4 (C): -3.833 -1.207 ----- -4.945 ----- -0.725 RESID 5 (G): -4.738 ----- ----- -2.693 ----- -2.174 RESID 6 (Q): -8.361 -0.230 ----- 0.859 ----- -0.039 RESID 7 (T): -2.114 0.083 ----- -1.826 ----- -0.406 RESID 8 (G): 3.088 ----- ----- 1.785 ----- 0.930 RESID 9 (A): -1.453 0.088 ----- -0.290 ----- 0.814 RESID 10 (E): 3.115 0.197 ----- 0.217 ----- -1.090 RESID 11 (C): -0.214 0.117 ----- ----- ----- 0.697 RESID 12 (Y): -0.724 -0.125 ----- ----- ----- -0.417 RESID 13 (S): -0.142 0.249 ----- 0.267 ----- -0.678 RESID 14 (W): 0.944 -0.569 ----- ----- ----- 0.841 RESID 15 (C): -0.359 -0.518 ----- -0.896 ----- 0.333 RESID 16 (I): 1.470 -0.058 ----- -2.789 ----- 0.303 RESID 17 (K): 0.314 0.207 ----- -0.728 ----- 0.208 RESID 18 (Q): 0.121 0.102 ----- ----- ----- -0.504 RESID 19 (D): 6.798 -0.064 ----- ----- ----- 0.034 RESID 20 (L): 1.025 -0.028 ----- ----- ----- -2.307 RESID 21 (S): 5.313 -0.245 ----- ----- ----- 0.500 RESID 22 (K): 2.338 -0.223 ----- ----- ----- 0.013 RESID 23 (D): -1.786 -0.143 ----- -0.786 ----- 0.164 RESID 24 (W): 1.679 -0.123 ----- -1.207 ----- 0.174 RESID 25 (C): 1.422 0.857 ----- ----- ----- 1.409 RESID 26 (C): 0.322 0.857 ----- -4.890 ----- 0.754 RESID 27 (D): 2.457 -0.237 ----- 0.237 ----- -0.107 RESID 28 (F): 1.579 0.111 ----- -0.328 ----- 1.211 RESID 29 (V): 1.820 0.079 ----- 0.330 ----- 0.270 RESID 30 (K): -2.996 0.280 ----- ----- ----- 0.168 RESID 31 (D): 1.981 0.130 ----- -0.737 ----- 0.189 RESID 32 (I): 0.459 0.204 ----- 2.316 ----- 0.300 RESID 33 (R): -5.359 -0.054 ----- -0.450 ----- -0.320 RESID 34 (M): -2.756 -0.001 ----- 0.133 ----- -0.266 RESID 35 (N): -1.857 0.008 ----- -0.108 ----- -0.130 RESID 37 (P): ----- -0.247 ----- -0.563 ----- ----- RESID 38 (A): -9.432 -0.450 ----- 0.545 ----- 0.296 RESID 39 (D): -5.087 -0.162 ----- ----- ----- 0.290 RESID 40 (K): 0.525 -0.047 ----- 0.518 ----- -0.445 RESID 41 (C): 1.444 0.063 ----- -5.442 ----- -0.651 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 37 Average Difference: 0.362 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 41 Average Difference: 0.027 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.033 ppm Count: 27 Average Difference: 0.771 +/- 1.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 37 Average Difference: -0.017 +/- 0.788 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.650 -0.280 RESID 2 (P): CA 62.800 62.800 62.789 0.011 RESID 3 (Y): N 120.600 120.600 120.449 0.151 RESID 3 (Y): HA 4.310 4.310 4.671 -0.361 RESID 3 (Y): H 8.160 8.160 7.767 0.393 RESID 4 (C): N 119.100 119.100 125.271 -6.171 RESID 4 (C): HA 3.330 3.330 4.259 -0.929 RESID 4 (C): CA 53.500 53.500 57.931 -4.431 RESID 4 (C): H 7.700 7.700 8.564 -0.864 RESID 5 (G): N 107.900 107.900 107.316 0.584 RESID 5 (G): CA 43.700 43.700 45.229 -1.529 RESID 5 (G): H 5.930 5.930 8.460 -2.530 RESID 6 (Q): N 114.200 114.200 121.721 -7.521 RESID 6 (Q): HA 4.420 4.420 4.077 0.343 RESID 6 (Q): CA 56.200 56.200 58.370 -2.170 RESID 6 (Q): H 8.710 8.710 8.477 0.233 RESID 7 (T): N 106.600 106.600 106.020 0.580 RESID 7 (T): HA 4.780 4.780 4.614 0.166 RESID 7 (T): CA 58.700 58.700 60.501 -1.801 RESID 7 (T): H 7.300 7.300 7.784 -0.484 RESID 8 (G): N 110.400 110.400 107.198 3.202 RESID 8 (G): CA 48.000 48.000 46.710 1.290 RESID 8 (G): H 9.260 9.260 8.278 0.982 RESID 9 (A): N 123.400 123.400 123.446 -0.046 RESID 9 (A): HA 4.090 4.090 3.992 0.098 RESID 9 (A): CA 55.600 55.600 54.991 0.609 RESID 9 (A): H 8.490 8.490 8.629 -0.139 RESID 10 (E): N 119.500 119.500 117.982 1.518 RESID 10 (E): HA 4.230 4.230 4.048 0.182 RESID 10 (E): CA 59.300 59.300 59.126 0.174 RESID 10 (E): H 7.790 7.790 8.482 -0.692 RESID 11 (C): N 118.300 118.300 118.725 -0.425 RESID 11 (C): HA 4.850 4.850 4.702 0.148 RESID 11 (C): H 8.460 8.460 7.698 0.762 RESID 12 (Y): N 121.800 121.800 122.864 -1.064 RESID 12 (Y): HA 4.020 4.020 4.245 -0.225 RESID 12 (Y): H 8.860 8.860 8.965 -0.105 RESID 13 (S): N 114.500 114.500 114.198 0.302 RESID 13 (S): HA 4.130 4.130 3.729 0.401 RESID 13 (S): CA 62.600 62.600 61.014 1.586 RESID 13 (S): H 7.910 7.910 8.071 -0.161 RESID 14 (W): N 122.400 122.400 122.526 -0.126 RESID 14 (W): HA 4.020 4.020 4.565 -0.545 RESID 14 (W): H 8.680 8.680 7.588 1.092 RESID 15 (C): N 120.500 120.500 116.744 3.756 RESID 15 (C): HA 3.530 3.530 4.199 -0.669 RESID 15 (C): CA 60.500 60.500 60.117 0.383 RESID 15 (C): H 8.120 8.120 7.827 0.293 RESID 16 (I): N 120.300 120.300 121.834 -1.534 RESID 16 (I): HA 3.930 3.930 3.809 0.121 RESID 16 (I): CA 61.700 61.700 64.421 -2.721 RESID 16 (I): H 8.250 8.250 7.763 0.487 RESID 17 (K): N 121.700 121.700 120.596 1.104 RESID 17 (K): HA 4.100 4.100 3.954 0.146 RESID 17 (K): CA 58.100 58.100 58.513 -0.413 RESID 17 (K): H 7.800 7.800 7.698 0.102 RESID 18 (Q): N 117.600 117.600 115.552 2.048 RESID 18 (Q): HA 4.030 4.030 4.045 -0.015 RESID 18 (Q): H 7.240 7.240 7.881 -0.641 RESID 19 (D): N 121.800 121.800 116.969 4.831 RESID 19 (D): HA 4.320 4.320 4.326 -0.006 RESID 19 (D): H 8.050 8.050 7.770 0.280 RESID 20 (L): N 119.400 119.400 117.208 2.192 RESID 20 (L): HA 4.300 4.300 4.171 0.129 RESID 20 (L): H 6.430 6.430 8.017 -1.587 RESID 21 (S): N 115.500 115.500 111.005 4.495 RESID 21 (S): HA 4.290 4.290 4.640 -0.350 RESID 21 (S): H 8.260 8.260 7.748 0.512 RESID 22 (K): N 122.700 122.700 126.280 -3.580 RESID 22 (K): HA 4.020 4.020 4.123 -0.103 RESID 22 (K): H 8.690 8.690 8.956 -0.266 RESID 23 (D): N 117.000 117.000 119.729 -2.729 RESID 23 (D): HA 4.370 4.370 4.698 -0.328 RESID 23 (D): CA 55.300 55.300 54.979 0.321 RESID 23 (D): H 8.260 8.260 7.926 0.334 RESID 24 (W): N 122.400 122.400 121.047 1.353 RESID 24 (W): HA 4.240 4.240 4.462 -0.222 RESID 24 (W): CA 59.300 59.300 60.592 -1.292 RESID 24 (W): H 7.910 7.910 8.397 -0.487 RESID 25 (C): N 117.800 117.800 119.272 -1.472 RESID 25 (C): HA 4.890 4.890 2.974 1.916 RESID 25 (C): H 9.110 9.110 7.372 1.738 RESID 26 (C): N 120.700 120.700 119.079 1.621 RESID 26 (C): HA 4.530 4.530 4.226 0.304 RESID 26 (C): CA 58.900 58.900 62.857 -3.957 RESID 26 (C): H 8.940 8.940 8.155 0.785 RESID 27 (D): N 120.700 120.700 119.747 0.953 RESID 27 (D): HA 4.330 4.330 4.498 -0.168 RESID 27 (D): CA 57.100 57.100 57.205 -0.105 RESID 27 (D): H 7.400 7.400 7.387 0.013 RESID 28 (F): N 123.100 123.100 121.310 1.790 RESID 28 (F): HA 4.070 4.070 4.100 -0.030 RESID 28 (F): CA 60.200 60.200 61.242 -1.042 RESID 28 (F): H 8.590 8.590 8.106 0.484 RESID 29 (V): N 116.200 116.200 119.203 -3.003 RESID 29 (V): HA 3.120 3.120 3.197 -0.078 RESID 29 (V): CA 66.100 66.100 65.156 0.944 RESID 29 (V): H 7.760 7.760 8.220 -0.460 RESID 30 (K): N 117.300 117.300 116.996 0.304 RESID 30 (K): HA 4.260 4.260 4.248 0.012 RESID 30 (K): H 7.280 7.280 7.277 0.003 RESID 31 (D): N 122.600 122.600 118.732 3.868 RESID 31 (D): HA 4.410 4.410 4.469 -0.059 RESID 31 (D): CA 56.800 56.800 56.234 0.566 RESID 31 (D): H 8.510 8.510 7.564 0.946 RESID 32 (I): N 112.500 112.500 113.315 -0.815 RESID 32 (I): HA 4.310 4.310 4.263 0.047 RESID 32 (I): CA 62.800 62.800 60.562 2.238 RESID 32 (I): H 7.320 7.320 6.880 0.440 RESID 33 (R): N 114.200 114.200 118.684 -4.484 RESID 33 (R): HA 3.870 3.870 3.885 -0.015 RESID 33 (R): CA 56.600 56.600 57.395 -0.795 RESID 33 (R): H 7.880 7.880 8.079 -0.199 RESID 34 (M): N 117.100 117.100 117.150 -0.050 RESID 34 (M): HA 4.640 4.640 4.600 0.040 RESID 34 (M): CA 54.300 54.300 53.181 1.119 RESID 34 (M): H 7.570 7.570 7.757 -0.187 RESID 35 (N): N 118.000 118.000 124.011 -6.011 RESID 35 (N): HA 5.170 5.170 4.897 0.273 RESID 35 (N): CA 50.400 50.400 50.771 -0.371 RESID 35 (N): H 8.390 8.390 8.830 -0.440 RESID 37 (P): HA 4.320 4.320 4.490 -0.170 RESID 37 (P): CA 61.200 61.200 62.196 -0.996 RESID 38 (A): N 114.400 114.400 123.567 -9.167 RESID 38 (A): HA 3.990 3.990 4.214 -0.224 RESID 38 (A): CA 54.400 54.400 53.557 0.843 RESID 38 (A): H 8.770 8.770 8.324 0.446 RESID 39 (D): N 112.400 112.400 118.525 -6.125 RESID 39 (D): HA 4.310 4.310 4.346 -0.036 RESID 39 (D): H 8.710 8.710 8.350 0.360 RESID 40 (K): N 117.000 117.000 118.375 -1.375 RESID 40 (K): HA 4.370 4.370 4.122 0.248 RESID 40 (K): CA 57.000 57.000 57.840 -0.840 RESID 40 (K): H 6.990 6.990 7.817 -0.827 RESID 41 (C): N 121.600 121.600 118.692 2.908 RESID 41 (C): HA 5.180 5.180 4.989 0.191 RESID 41 (C): CA 50.900 50.900 56.675 -5.774 RESID 41 (C): H 7.520 7.520 7.358 0.162 N HA C CA CB H RESID 3 (Y): 0.151 -0.361 ----- ----- ----- 0.393 RESID 4 (C): -6.171 -0.929 ----- -4.431 ----- -0.864 RESID 5 (G): 0.584 ----- ----- -1.529 ----- -2.530 RESID 6 (Q): -7.521 0.343 ----- -2.170 ----- 0.233 RESID 7 (T): 0.580 0.166 ----- -1.801 ----- -0.484 RESID 8 (G): 3.202 ----- ----- 1.290 ----- 0.982 RESID 9 (A): -0.046 0.098 ----- 0.609 ----- -0.139 RESID 10 (E): 1.518 0.182 ----- 0.174 ----- -0.692 RESID 11 (C): -0.425 0.148 ----- ----- ----- 0.762 RESID 12 (Y): -1.064 -0.225 ----- ----- ----- -0.105 RESID 13 (S): 0.302 0.401 ----- 1.586 ----- -0.161 RESID 14 (W): -0.126 -0.545 ----- ----- ----- 1.092 RESID 15 (C): 3.756 -0.669 ----- 0.383 ----- 0.293 RESID 16 (I): -1.534 0.121 ----- -2.721 ----- 0.487 RESID 17 (K): 1.104 0.146 ----- -0.413 ----- 0.102 RESID 18 (Q): 2.048 -0.015 ----- ----- ----- -0.641 RESID 19 (D): 4.831 -0.006 ----- ----- ----- 0.280 RESID 20 (L): 2.192 0.129 ----- ----- ----- -1.587 RESID 21 (S): 4.495 -0.350 ----- ----- ----- 0.512 RESID 22 (K): -3.580 -0.103 ----- ----- ----- -0.266 RESID 23 (D): -2.729 -0.328 ----- 0.321 ----- 0.334 RESID 24 (W): 1.353 -0.222 ----- -1.292 ----- -0.487 RESID 25 (C): -1.472 1.916 ----- ----- ----- 1.738 RESID 26 (C): 1.621 0.304 ----- -3.957 ----- 0.785 RESID 27 (D): 0.953 -0.168 ----- -0.105 ----- 0.013 RESID 28 (F): 1.790 -0.030 ----- -1.042 ----- 0.484 RESID 29 (V): -3.003 -0.078 ----- 0.944 ----- -0.460 RESID 30 (K): 0.304 0.012 ----- ----- ----- 0.003 RESID 31 (D): 3.868 -0.059 ----- 0.566 ----- 0.946 RESID 32 (I): -0.815 0.047 ----- 2.238 ----- 0.440 RESID 33 (R): -4.484 -0.015 ----- -0.795 ----- -0.199 RESID 34 (M): -0.050 0.040 ----- 1.119 ----- -0.187 RESID 35 (N): -6.011 0.273 ----- -0.371 ----- -0.440 RESID 37 (P): ----- -0.170 ----- -0.996 ----- ----- RESID 38 (A): -9.167 -0.224 ----- 0.843 ----- 0.446 RESID 39 (D): -6.125 -0.036 ----- ----- ----- 0.360 RESID 40 (K): -1.375 0.248 ----- -0.840 ----- -0.827 RESID 41 (C): 2.908 0.191 ----- -5.774 ----- 0.162 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 37 Average Difference: 0.490 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 41 Average Difference: -0.015 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.970 ppm Count: 27 Average Difference: 0.672 +/- 1.887 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 37 Average Difference: -0.021 +/- 0.770 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.215 0.155 RESID 2 (P): CA 62.800 62.800 62.573 0.227 RESID 3 (Y): N 120.600 120.600 114.314 6.286 RESID 3 (Y): HA 4.310 4.310 4.687 -0.377 RESID 3 (Y): H 8.160 8.160 6.860 1.300 RESID 4 (C): N 119.100 119.100 119.974 -0.874 RESID 4 (C): HA 3.330 3.330 4.137 -0.807 RESID 4 (C): CA 53.500 53.500 59.509 -6.009 RESID 4 (C): H 7.700 7.700 8.100 -0.400 RESID 5 (G): N 107.900 107.900 109.546 -1.646 RESID 5 (G): CA 43.700 43.700 47.534 -3.834 RESID 5 (G): H 5.930 5.930 8.596 -2.666 RESID 6 (Q): N 114.200 114.200 120.254 -6.054 RESID 6 (Q): HA 4.420 4.420 4.322 0.098 RESID 6 (Q): CA 56.200 56.200 55.763 0.437 RESID 6 (Q): H 8.710 8.710 8.466 0.244 RESID 7 (T): N 106.600 106.600 111.317 -4.717 RESID 7 (T): HA 4.780 4.780 4.694 0.086 RESID 7 (T): CA 58.700 58.700 61.191 -2.491 RESID 7 (T): H 7.300 7.300 7.468 -0.168 RESID 8 (G): N 110.400 110.400 109.404 0.996 RESID 8 (G): CA 48.000 48.000 47.125 0.875 RESID 8 (G): H 9.260 9.260 8.754 0.506 RESID 9 (A): N 123.400 123.400 124.499 -1.099 RESID 9 (A): HA 4.090 4.090 4.011 0.079 RESID 9 (A): CA 55.600 55.600 55.012 0.588 RESID 9 (A): H 8.490 8.490 7.992 0.498 RESID 10 (E): N 119.500 119.500 117.339 2.161 RESID 10 (E): HA 4.230 4.230 4.130 0.100 RESID 10 (E): CA 59.300 59.300 58.875 0.425 RESID 10 (E): H 7.790 7.790 7.788 0.002 RESID 11 (C): N 118.300 118.300 118.895 -0.595 RESID 11 (C): HA 4.850 4.850 4.639 0.211 RESID 11 (C): H 8.460 8.460 7.574 0.886 RESID 12 (Y): N 121.800 121.800 120.805 0.995 RESID 12 (Y): HA 4.020 4.020 4.148 -0.128 RESID 12 (Y): H 8.860 8.860 8.585 0.275 RESID 13 (S): N 114.500 114.500 114.791 -0.291 RESID 13 (S): HA 4.130 4.130 4.002 0.128 RESID 13 (S): CA 62.600 62.600 61.528 1.072 RESID 13 (S): H 7.910 7.910 7.988 -0.078 RESID 14 (W): N 122.400 122.400 122.874 -0.474 RESID 14 (W): HA 4.020 4.020 4.306 -0.286 RESID 14 (W): H 8.680 8.680 8.015 0.665 RESID 15 (C): N 120.500 120.500 117.615 2.885 RESID 15 (C): HA 3.530 3.530 3.229 0.301 RESID 15 (C): CA 60.500 60.500 61.252 -0.751 RESID 15 (C): H 8.120 8.120 8.270 -0.150 RESID 16 (I): N 120.300 120.300 121.256 -0.956 RESID 16 (I): HA 3.930 3.930 3.943 -0.013 RESID 16 (I): CA 61.700 61.700 62.658 -0.958 RESID 16 (I): H 8.250 8.250 7.329 0.921 RESID 17 (K): N 121.700 121.700 121.390 0.310 RESID 17 (K): HA 4.100 4.100 3.853 0.247 RESID 17 (K): CA 58.100 58.100 58.917 -0.817 RESID 17 (K): H 7.800 7.800 8.386 -0.586 RESID 18 (Q): N 117.600 117.600 115.650 1.950 RESID 18 (Q): HA 4.030 4.030 3.980 0.050 RESID 18 (Q): H 7.240 7.240 7.410 -0.170 RESID 19 (D): N 121.800 121.800 117.648 4.152 RESID 19 (D): HA 4.320 4.320 4.327 -0.007 RESID 19 (D): H 8.050 8.050 8.417 -0.367 RESID 20 (L): N 119.400 119.400 117.288 2.112 RESID 20 (L): HA 4.300 4.300 4.110 0.190 RESID 20 (L): H 6.430 6.430 8.067 -1.637 RESID 21 (S): N 115.500 115.500 108.251 7.249 RESID 21 (S): HA 4.290 4.290 4.516 -0.226 RESID 21 (S): H 8.260 8.260 7.610 0.650 RESID 22 (K): N 122.700 122.700 120.973 1.727 RESID 22 (K): HA 4.020 4.020 4.287 -0.267 RESID 22 (K): H 8.690 8.690 8.551 0.139 RESID 23 (D): N 117.000 117.000 118.305 -1.305 RESID 23 (D): HA 4.370 4.370 4.536 -0.166 RESID 23 (D): CA 55.300 55.300 56.155 -0.855 RESID 23 (D): H 8.260 8.260 8.721 -0.461 RESID 24 (W): N 122.400 122.400 121.162 1.238 RESID 24 (W): HA 4.240 4.240 4.331 -0.091 RESID 24 (W): CA 59.300 59.300 60.096 -0.796 RESID 24 (W): H 7.910 7.910 7.966 -0.056 RESID 25 (C): N 117.800 117.800 117.589 0.211 RESID 25 (C): HA 4.890 4.890 3.759 1.131 RESID 25 (C): H 9.110 9.110 7.584 1.526 RESID 26 (C): N 120.700 120.700 120.996 -0.296 RESID 26 (C): HA 4.530 4.530 4.122 0.408 RESID 26 (C): CA 58.900 58.900 63.210 -4.310 RESID 26 (C): H 8.940 8.940 7.881 1.059 RESID 27 (D): N 120.700 120.700 118.694 2.006 RESID 27 (D): HA 4.330 4.330 4.680 -0.350 RESID 27 (D): CA 57.100 57.100 56.595 0.505 RESID 27 (D): H 7.400 7.400 7.739 -0.339 RESID 28 (F): N 123.100 123.100 122.336 0.764 RESID 28 (F): HA 4.070 4.070 4.120 -0.050 RESID 28 (F): CA 60.200 60.200 61.061 -0.861 RESID 28 (F): H 8.590 8.590 7.251 1.339 RESID 29 (V): N 116.200 116.200 115.825 0.375 RESID 29 (V): HA 3.120 3.120 3.265 -0.145 RESID 29 (V): CA 66.100 66.100 66.266 -0.166 RESID 29 (V): H 7.760 7.760 7.890 -0.130 RESID 30 (K): N 117.300 117.300 118.469 -1.169 RESID 30 (K): HA 4.260 4.260 4.091 0.169 RESID 30 (K): H 7.280 7.280 7.911 -0.631 RESID 31 (D): N 122.600 122.600 120.687 1.913 RESID 31 (D): HA 4.410 4.410 4.497 -0.087 RESID 31 (D): CA 56.800 56.800 56.058 0.742 RESID 31 (D): H 8.510 8.510 7.804 0.706 RESID 32 (I): N 112.500 112.500 114.284 -1.784 RESID 32 (I): HA 4.310 4.310 4.276 0.034 RESID 32 (I): CA 62.800 62.800 60.399 2.401 RESID 32 (I): H 7.320 7.320 7.481 -0.161 RESID 33 (R): N 114.200 114.200 118.367 -4.167 RESID 33 (R): HA 3.870 3.870 3.950 -0.080 RESID 33 (R): CA 56.600 56.600 57.148 -0.548 RESID 33 (R): H 7.880 7.880 7.644 0.236 RESID 34 (M): N 117.100 117.100 116.465 0.635 RESID 34 (M): HA 4.640 4.640 4.603 0.037 RESID 34 (M): CA 54.300 54.300 53.733 0.568 RESID 34 (M): H 7.570 7.570 7.922 -0.352 RESID 35 (N): N 118.000 118.000 119.529 -1.529 RESID 35 (N): HA 5.170 5.170 5.147 0.023 RESID 35 (N): CA 50.400 50.400 49.753 0.647 RESID 35 (N): H 8.390 8.390 8.531 -0.141 RESID 37 (P): HA 4.320 4.320 4.431 -0.111 RESID 37 (P): CA 61.200 61.200 62.024 -0.824 RESID 38 (A): N 114.400 114.400 123.542 -9.142 RESID 38 (A): HA 3.990 3.990 4.456 -0.466 RESID 38 (A): CA 54.400 54.400 52.854 1.546 RESID 38 (A): H 8.770 8.770 8.483 0.287 RESID 39 (D): N 112.400 112.400 117.528 -5.128 RESID 39 (D): HA 4.310 4.310 4.702 -0.393 RESID 39 (D): H 8.710 8.710 8.171 0.539 RESID 40 (K): N 117.000 117.000 118.103 -1.103 RESID 40 (K): HA 4.370 4.370 4.463 -0.093 RESID 40 (K): CA 57.000 57.000 55.556 1.444 RESID 40 (K): H 6.990 6.990 7.577 -0.587 RESID 41 (C): N 121.600 121.600 118.897 2.703 RESID 41 (C): HA 5.180 5.180 4.895 0.285 RESID 41 (C): CA 50.900 50.900 57.134 -6.234 RESID 41 (C): H 7.520 7.520 7.620 -0.100 N HA C CA CB H RESID 3 (Y): 6.286 -0.377 ----- ----- ----- 1.300 RESID 4 (C): -0.874 -0.807 ----- -6.009 ----- -0.400 RESID 5 (G): -1.646 ----- ----- -3.834 ----- -2.666 RESID 6 (Q): -6.054 0.098 ----- 0.437 ----- 0.244 RESID 7 (T): -4.717 0.086 ----- -2.491 ----- -0.168 RESID 8 (G): 0.996 ----- ----- 0.875 ----- 0.506 RESID 9 (A): -1.099 0.079 ----- 0.588 ----- 0.498 RESID 10 (E): 2.161 0.100 ----- 0.425 ----- 0.002 RESID 11 (C): -0.595 0.211 ----- ----- ----- 0.886 RESID 12 (Y): 0.995 -0.128 ----- ----- ----- 0.275 RESID 13 (S): -0.291 0.128 ----- 1.072 ----- -0.078 RESID 14 (W): -0.474 -0.286 ----- ----- ----- 0.665 RESID 15 (C): 2.885 0.301 ----- -0.751 ----- -0.150 RESID 16 (I): -0.956 -0.013 ----- -0.958 ----- 0.921 RESID 17 (K): 0.310 0.247 ----- -0.817 ----- -0.586 RESID 18 (Q): 1.950 0.050 ----- ----- ----- -0.170 RESID 19 (D): 4.152 -0.007 ----- ----- ----- -0.367 RESID 20 (L): 2.112 0.190 ----- ----- ----- -1.637 RESID 21 (S): 7.249 -0.226 ----- ----- ----- 0.650 RESID 22 (K): 1.727 -0.267 ----- ----- ----- 0.139 RESID 23 (D): -1.305 -0.166 ----- -0.855 ----- -0.461 RESID 24 (W): 1.238 -0.091 ----- -0.796 ----- -0.056 RESID 25 (C): 0.211 1.131 ----- ----- ----- 1.526 RESID 26 (C): -0.296 0.408 ----- -4.310 ----- 1.059 RESID 27 (D): 2.006 -0.350 ----- 0.505 ----- -0.339 RESID 28 (F): 0.764 -0.050 ----- -0.861 ----- 1.339 RESID 29 (V): 0.375 -0.145 ----- -0.166 ----- -0.130 RESID 30 (K): -1.169 0.169 ----- ----- ----- -0.631 RESID 31 (D): 1.913 -0.087 ----- 0.742 ----- 0.706 RESID 32 (I): -1.784 0.034 ----- 2.401 ----- -0.161 RESID 33 (R): -4.167 -0.080 ----- -0.548 ----- 0.236 RESID 34 (M): 0.635 0.037 ----- 0.568 ----- -0.352 RESID 35 (N): -1.529 0.023 ----- 0.647 ----- -0.141 RESID 37 (P): ----- -0.111 ----- -0.824 ----- ----- RESID 38 (A): -9.142 -0.466 ----- 1.546 ----- 0.287 RESID 39 (D): -5.128 -0.393 ----- ----- ----- 0.539 RESID 40 (K): -1.103 -0.093 ----- 1.444 ----- -0.587 RESID 41 (C): 2.703 0.285 ----- -6.234 ----- -0.100 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 37 Average Difference: 0.045 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 41 Average Difference: -0.001 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.229 ppm Count: 27 Average Difference: 0.666 +/- 2.168 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 37 Average Difference: -0.070 +/- 0.793 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.810 -0.440 RESID 2 (P): CA 62.800 62.800 63.077 -0.277 RESID 3 (Y): N 120.600 120.600 122.054 -1.454 RESID 3 (Y): HA 4.310 4.310 4.869 -0.559 RESID 3 (Y): H 8.160 8.160 7.949 0.211 RESID 4 (C): N 119.100 119.100 126.903 -7.803 RESID 4 (C): HA 3.330 3.330 4.461 -1.131 RESID 4 (C): CA 53.500 53.500 57.748 -4.248 RESID 4 (C): H 7.700 7.700 8.814 -1.114 RESID 5 (G): N 107.900 107.900 113.159 -5.259 RESID 5 (G): CA 43.700 43.700 46.967 -3.267 RESID 5 (G): H 5.930 5.930 8.120 -2.190 RESID 6 (Q): N 114.200 114.200 117.833 -3.633 RESID 6 (Q): HA 4.420 4.420 4.388 0.032 RESID 6 (Q): CA 56.200 56.200 55.437 0.763 RESID 6 (Q): H 8.710 8.710 8.373 0.337 RESID 7 (T): N 106.600 106.600 108.270 -1.670 RESID 7 (T): HA 4.780 4.780 4.925 -0.145 RESID 7 (T): CA 58.700 58.700 60.357 -1.657 RESID 7 (T): H 7.300 7.300 7.252 0.048 RESID 8 (G): N 110.400 110.400 106.960 3.440 RESID 8 (G): CA 48.000 48.000 46.204 1.796 RESID 8 (G): H 9.260 9.260 8.780 0.480 RESID 9 (A): N 123.400 123.400 123.570 -0.170 RESID 9 (A): HA 4.090 4.090 4.216 -0.126 RESID 9 (A): CA 55.600 55.600 54.756 0.844 RESID 9 (A): H 8.490 8.490 7.618 0.872 RESID 10 (E): N 119.500 119.500 116.799 2.701 RESID 10 (E): HA 4.230 4.230 4.126 0.104 RESID 10 (E): CA 59.300 59.300 58.214 1.086 RESID 10 (E): H 7.790 7.790 8.050 -0.260 RESID 11 (C): N 118.300 118.300 119.634 -1.334 RESID 11 (C): HA 4.850 4.850 4.353 0.497 RESID 11 (C): H 8.460 8.460 7.775 0.685 RESID 12 (Y): N 121.800 121.800 121.130 0.670 RESID 12 (Y): HA 4.020 4.020 4.389 -0.369 RESID 12 (Y): H 8.860 8.860 8.471 0.389 RESID 13 (S): N 114.500 114.500 114.420 0.080 RESID 13 (S): HA 4.130 4.130 4.285 -0.155 RESID 13 (S): CA 62.600 62.600 60.759 1.841 RESID 13 (S): H 7.910 7.910 7.805 0.105 RESID 14 (W): N 122.400 122.400 123.125 -0.725 RESID 14 (W): HA 4.020 4.020 4.614 -0.594 RESID 14 (W): H 8.680 8.680 8.069 0.611 RESID 15 (C): N 120.500 120.500 117.076 3.424 RESID 15 (C): HA 3.530 3.530 3.305 0.225 RESID 15 (C): CA 60.500 60.500 60.834 -0.334 RESID 15 (C): H 8.120 8.120 8.173 -0.053 RESID 16 (I): N 120.300 120.300 119.370 0.930 RESID 16 (I): HA 3.930 3.930 3.823 0.107 RESID 16 (I): CA 61.700 61.700 61.260 0.441 RESID 16 (I): H 8.250 8.250 7.375 0.875 RESID 17 (K): N 121.700 121.700 121.252 0.448 RESID 17 (K): HA 4.100 4.100 3.901 0.199 RESID 17 (K): CA 58.100 58.100 58.427 -0.327 RESID 17 (K): H 7.800 7.800 8.113 -0.313 RESID 18 (Q): N 117.600 117.600 115.962 1.638 RESID 18 (Q): HA 4.030 4.030 3.887 0.143 RESID 18 (Q): H 7.240 7.240 7.283 -0.043 RESID 19 (D): N 121.800 121.800 117.051 4.749 RESID 19 (D): HA 4.320 4.320 4.234 0.086 RESID 19 (D): H 8.050 8.050 7.638 0.412 RESID 20 (L): N 119.400 119.400 117.462 1.938 RESID 20 (L): HA 4.300 4.300 4.212 0.088 RESID 20 (L): H 6.430 6.430 7.655 -1.225 RESID 21 (S): N 115.500 115.500 109.441 6.059 RESID 21 (S): HA 4.290 4.290 4.547 -0.257 RESID 21 (S): H 8.260 8.260 7.323 0.937 RESID 22 (K): N 122.700 122.700 125.775 -3.075 RESID 22 (K): HA 4.020 4.020 4.018 0.002 RESID 22 (K): H 8.690 8.690 8.865 -0.175 RESID 23 (D): N 117.000 117.000 120.154 -3.154 RESID 23 (D): HA 4.370 4.370 4.655 -0.285 RESID 23 (D): CA 55.300 55.300 54.841 0.459 RESID 23 (D): H 8.260 8.260 8.081 0.179 RESID 24 (W): N 122.400 122.400 121.208 1.192 RESID 24 (W): HA 4.240 4.240 4.378 -0.138 RESID 24 (W): CA 59.300 59.300 61.729 -2.429 RESID 24 (W): H 7.910 7.910 8.549 -0.639 RESID 25 (C): N 117.800 117.800 118.152 -0.352 RESID 25 (C): HA 4.890 4.890 4.795 0.095 RESID 25 (C): H 9.110 9.110 7.972 1.138 RESID 26 (C): N 120.700 120.700 121.162 -0.462 RESID 26 (C): HA 4.530 4.530 4.316 0.214 RESID 26 (C): CA 58.900 58.900 64.128 -5.228 RESID 26 (C): H 8.940 8.940 8.099 0.841 RESID 27 (D): N 120.700 120.700 118.050 2.650 RESID 27 (D): HA 4.330 4.330 4.623 -0.293 RESID 27 (D): CA 57.100 57.100 56.306 0.794 RESID 27 (D): H 7.400 7.400 7.750 -0.350 RESID 28 (F): N 123.100 123.100 122.059 1.041 RESID 28 (F): HA 4.070 4.070 4.126 -0.056 RESID 28 (F): CA 60.200 60.200 60.475 -0.275 RESID 28 (F): H 8.590 8.590 7.514 1.076 RESID 29 (V): N 116.200 116.200 116.637 -0.437 RESID 29 (V): HA 3.120 3.120 3.288 -0.168 RESID 29 (V): CA 66.100 66.100 66.250 -0.150 RESID 29 (V): H 7.760 7.760 7.919 -0.159 RESID 30 (K): N 117.300 117.300 119.257 -1.957 RESID 30 (K): HA 4.260 4.260 3.948 0.312 RESID 30 (K): H 7.280 7.280 7.522 -0.242 RESID 31 (D): N 122.600 122.600 118.675 3.925 RESID 31 (D): HA 4.410 4.410 4.527 -0.117 RESID 31 (D): CA 56.800 56.800 56.699 0.101 RESID 31 (D): H 8.510 8.510 7.686 0.824 RESID 32 (I): N 112.500 112.500 116.579 -4.079 RESID 32 (I): HA 4.310 4.310 4.109 0.201 RESID 32 (I): CA 62.800 62.800 60.837 1.963 RESID 32 (I): H 7.320 7.320 7.338 -0.018 RESID 33 (R): N 114.200 114.200 117.775 -3.575 RESID 33 (R): HA 3.870 3.870 3.857 0.013 RESID 33 (R): CA 56.600 56.600 57.191 -0.591 RESID 33 (R): H 7.880 7.880 8.120 -0.240 RESID 34 (M): N 117.100 117.100 117.443 -0.343 RESID 34 (M): HA 4.640 4.640 4.663 -0.023 RESID 34 (M): CA 54.300 54.300 53.934 0.366 RESID 34 (M): H 7.570 7.570 7.776 -0.206 RESID 35 (N): N 118.000 118.000 118.681 -0.681 RESID 35 (N): HA 5.170 5.170 5.071 0.099 RESID 35 (N): CA 50.400 50.400 50.847 -0.447 RESID 35 (N): H 8.390 8.390 8.406 -0.016 RESID 37 (P): HA 4.320 4.320 4.443 -0.123 RESID 37 (P): CA 61.200 61.200 62.083 -0.883 RESID 38 (A): N 114.400 114.400 123.469 -9.069 RESID 38 (A): HA 3.990 3.990 4.355 -0.365 RESID 38 (A): CA 54.400 54.400 52.376 2.024 RESID 38 (A): H 8.770 8.770 8.313 0.457 RESID 39 (D): N 112.400 112.400 117.657 -5.257 RESID 39 (D): HA 4.310 4.310 4.505 -0.195 RESID 39 (D): H 8.710 8.710 7.919 0.791 RESID 40 (K): N 117.000 117.000 117.043 -0.043 RESID 40 (K): HA 4.370 4.370 4.622 -0.252 RESID 40 (K): CA 57.000 57.000 56.590 0.409 RESID 40 (K): H 6.990 6.990 8.048 -1.058 RESID 41 (C): N 121.600 121.600 118.284 3.316 RESID 41 (C): HA 5.180 5.180 4.986 0.194 RESID 41 (C): CA 50.900 50.900 56.142 -5.242 RESID 41 (C): H 7.520 7.520 7.958 -0.438 N HA C CA CB H RESID 3 (Y): -1.454 -0.559 ----- ----- ----- 0.211 RESID 4 (C): -7.803 -1.131 ----- -4.248 ----- -1.114 RESID 5 (G): -5.259 ----- ----- -3.267 ----- -2.190 RESID 6 (Q): -3.633 0.032 ----- 0.763 ----- 0.337 RESID 7 (T): -1.670 -0.145 ----- -1.657 ----- 0.048 RESID 8 (G): 3.440 ----- ----- 1.796 ----- 0.480 RESID 9 (A): -0.170 -0.126 ----- 0.844 ----- 0.872 RESID 10 (E): 2.701 0.104 ----- 1.086 ----- -0.260 RESID 11 (C): -1.334 0.497 ----- ----- ----- 0.685 RESID 12 (Y): 0.670 -0.369 ----- ----- ----- 0.389 RESID 13 (S): 0.080 -0.155 ----- 1.841 ----- 0.105 RESID 14 (W): -0.725 -0.594 ----- ----- ----- 0.611 RESID 15 (C): 3.424 0.225 ----- -0.334 ----- -0.053 RESID 16 (I): 0.930 0.107 ----- 0.441 ----- 0.875 RESID 17 (K): 0.448 0.199 ----- -0.327 ----- -0.313 RESID 18 (Q): 1.638 0.143 ----- ----- ----- -0.043 RESID 19 (D): 4.749 0.086 ----- ----- ----- 0.412 RESID 20 (L): 1.938 0.088 ----- ----- ----- -1.225 RESID 21 (S): 6.059 -0.257 ----- ----- ----- 0.937 RESID 22 (K): -3.075 0.002 ----- ----- ----- -0.175 RESID 23 (D): -3.154 -0.285 ----- 0.459 ----- 0.179 RESID 24 (W): 1.192 -0.138 ----- -2.429 ----- -0.639 RESID 25 (C): -0.352 0.095 ----- ----- ----- 1.138 RESID 26 (C): -0.462 0.214 ----- -5.228 ----- 0.841 RESID 27 (D): 2.650 -0.293 ----- 0.794 ----- -0.350 RESID 28 (F): 1.041 -0.056 ----- -0.275 ----- 1.076 RESID 29 (V): -0.437 -0.168 ----- -0.150 ----- -0.159 RESID 30 (K): -1.957 0.312 ----- ----- ----- -0.242 RESID 31 (D): 3.925 -0.117 ----- 0.101 ----- 0.824 RESID 32 (I): -4.079 0.201 ----- 1.963 ----- -0.018 RESID 33 (R): -3.575 0.013 ----- -0.591 ----- -0.240 RESID 34 (M): -0.343 -0.023 ----- 0.366 ----- -0.206 RESID 35 (N): -0.681 0.099 ----- -0.447 ----- -0.016 RESID 37 (P): ----- -0.123 ----- -0.883 ----- ----- RESID 38 (A): -9.069 -0.365 ----- 2.024 ----- 0.457 RESID 39 (D): -5.257 -0.195 ----- ----- ----- 0.791 RESID 40 (K): -0.043 -0.252 ----- 0.409 ----- -1.058 RESID 41 (C): 3.316 0.194 ----- -5.242 ----- -0.438 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 37 Average Difference: 0.441 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 41 Average Difference: 0.078 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.039 ppm Count: 27 Average Difference: 0.462 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 37 Average Difference: -0.068 +/- 0.712 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.735 -0.365 RESID 2 (P): CA 62.800 62.800 62.846 -0.047 RESID 3 (Y): N 120.600 120.600 118.472 2.128 RESID 3 (Y): HA 4.310 4.310 4.932 -0.622 RESID 3 (Y): H 8.160 8.160 7.955 0.205 RESID 4 (C): N 119.100 119.100 128.015 -8.915 RESID 4 (C): HA 3.330 3.330 4.327 -0.997 RESID 4 (C): CA 53.500 53.500 59.263 -5.763 RESID 4 (C): H 7.700 7.700 8.964 -1.264 RESID 5 (G): N 107.900 107.900 112.240 -4.340 RESID 5 (G): CA 43.700 43.700 44.738 -1.038 RESID 5 (G): H 5.930 5.930 7.367 -1.437 RESID 6 (Q): N 114.200 114.200 119.974 -5.774 RESID 6 (Q): HA 4.420 4.420 4.211 0.209 RESID 6 (Q): CA 56.200 56.200 58.183 -1.983 RESID 6 (Q): H 8.710 8.710 9.110 -0.400 RESID 7 (T): N 106.600 106.600 105.191 1.409 RESID 7 (T): HA 4.780 4.780 4.653 0.127 RESID 7 (T): CA 58.700 58.700 59.920 -1.220 RESID 7 (T): H 7.300 7.300 7.213 0.087 RESID 8 (G): N 110.400 110.400 106.952 3.448 RESID 8 (G): CA 48.000 48.000 46.547 1.453 RESID 8 (G): H 9.260 9.260 8.714 0.546 RESID 9 (A): N 123.400 123.400 122.886 0.514 RESID 9 (A): HA 4.090 4.090 4.112 -0.022 RESID 9 (A): CA 55.600 55.600 54.650 0.950 RESID 9 (A): H 8.490 8.490 8.699 -0.209 RESID 10 (E): N 119.500 119.500 116.245 3.255 RESID 10 (E): HA 4.230 4.230 4.259 -0.029 RESID 10 (E): CA 59.300 59.300 59.100 0.200 RESID 10 (E): H 7.790 7.790 7.848 -0.058 RESID 11 (C): N 118.300 118.300 119.376 -1.076 RESID 11 (C): HA 4.850 4.850 4.728 0.122 RESID 11 (C): H 8.460 8.460 7.734 0.726 RESID 12 (Y): N 121.800 121.800 122.514 -0.714 RESID 12 (Y): HA 4.020 4.020 4.157 -0.137 RESID 12 (Y): H 8.860 8.860 8.903 -0.043 RESID 13 (S): N 114.500 114.500 114.450 0.050 RESID 13 (S): HA 4.130 4.130 3.351 0.779 RESID 13 (S): CA 62.600 62.600 60.406 2.194 RESID 13 (S): H 7.910 7.910 7.713 0.197 RESID 14 (W): N 122.400 122.400 124.658 -2.258 RESID 14 (W): HA 4.020 4.020 4.388 -0.368 RESID 14 (W): H 8.680 8.680 7.934 0.746 RESID 15 (C): N 120.500 120.500 118.714 1.786 RESID 15 (C): HA 3.530 3.530 3.391 0.139 RESID 15 (C): CA 60.500 60.500 60.727 -0.227 RESID 15 (C): H 8.120 8.120 8.841 -0.721 RESID 16 (I): N 120.300 120.300 119.571 0.729 RESID 16 (I): HA 3.930 3.930 4.103 -0.173 RESID 16 (I): CA 61.700 61.700 61.978 -0.279 RESID 16 (I): H 8.250 8.250 7.442 0.808 RESID 17 (K): N 121.700 121.700 121.631 0.069 RESID 17 (K): HA 4.100 4.100 3.884 0.216 RESID 17 (K): CA 58.100 58.100 59.017 -0.917 RESID 17 (K): H 7.800 7.800 8.200 -0.400 RESID 18 (Q): N 117.600 117.600 115.835 1.765 RESID 18 (Q): HA 4.030 4.030 4.040 -0.010 RESID 18 (Q): H 7.240 7.240 7.774 -0.534 RESID 19 (D): N 121.800 121.800 117.886 3.914 RESID 19 (D): HA 4.320 4.320 4.392 -0.072 RESID 19 (D): H 8.050 8.050 8.443 -0.393 RESID 20 (L): N 119.400 119.400 117.111 2.289 RESID 20 (L): HA 4.300 4.300 4.047 0.253 RESID 20 (L): H 6.430 6.430 8.023 -1.593 RESID 21 (S): N 115.500 115.500 109.201 6.299 RESID 21 (S): HA 4.290 4.290 4.519 -0.229 RESID 21 (S): H 8.260 8.260 7.677 0.583 RESID 22 (K): N 122.700 122.700 125.495 -2.795 RESID 22 (K): HA 4.020 4.020 4.072 -0.052 RESID 22 (K): H 8.690 8.690 8.862 -0.172 RESID 23 (D): N 117.000 117.000 119.021 -2.021 RESID 23 (D): HA 4.370 4.370 4.636 -0.266 RESID 23 (D): CA 55.300 55.300 55.812 -0.512 RESID 23 (D): H 8.260 8.260 7.946 0.314 RESID 24 (W): N 122.400 122.400 120.306 2.094 RESID 24 (W): HA 4.240 4.240 4.570 -0.330 RESID 24 (W): CA 59.300 59.300 60.281 -0.981 RESID 24 (W): H 7.910 7.910 8.305 -0.395 RESID 25 (C): N 117.800 117.800 120.058 -2.258 RESID 25 (C): HA 4.890 4.890 3.031 1.859 RESID 25 (C): H 9.110 9.110 7.299 1.811 RESID 26 (C): N 120.700 120.700 118.147 2.553 RESID 26 (C): HA 4.530 4.530 4.043 0.487 RESID 26 (C): CA 58.900 58.900 63.150 -4.250 RESID 26 (C): H 8.940 8.940 8.070 0.870 RESID 27 (D): N 120.700 120.700 119.194 1.506 RESID 27 (D): HA 4.330 4.330 4.512 -0.182 RESID 27 (D): CA 57.100 57.100 56.479 0.621 RESID 27 (D): H 7.400 7.400 7.556 -0.156 RESID 28 (F): N 123.100 123.100 121.758 1.342 RESID 28 (F): HA 4.070 4.070 4.147 -0.077 RESID 28 (F): CA 60.200 60.200 60.591 -0.391 RESID 28 (F): H 8.590 8.590 7.518 1.072 RESID 29 (V): N 116.200 116.200 117.826 -1.626 RESID 29 (V): HA 3.120 3.120 3.659 -0.539 RESID 29 (V): CA 66.100 66.100 65.732 0.368 RESID 29 (V): H 7.760 7.760 7.799 -0.039 RESID 30 (K): N 117.300 117.300 116.688 0.612 RESID 30 (K): HA 4.260 4.260 4.261 -0.001 RESID 30 (K): H 7.280 7.280 7.398 -0.118 RESID 31 (D): N 122.600 122.600 121.489 1.111 RESID 31 (D): HA 4.410 4.410 4.392 0.018 RESID 31 (D): CA 56.800 56.800 56.869 -0.069 RESID 31 (D): H 8.510 8.510 7.705 0.805 RESID 32 (I): N 112.500 112.500 114.193 -1.693 RESID 32 (I): HA 4.310 4.310 4.187 0.123 RESID 32 (I): CA 62.800 62.800 60.308 2.492 RESID 32 (I): H 7.320 7.320 7.130 0.190 RESID 33 (R): N 114.200 114.200 119.963 -5.763 RESID 33 (R): HA 3.870 3.870 3.988 -0.118 RESID 33 (R): CA 56.600 56.600 56.947 -0.347 RESID 33 (R): H 7.880 7.880 7.636 0.244 RESID 34 (M): N 117.100 117.100 117.566 -0.466 RESID 34 (M): HA 4.640 4.640 4.649 -0.009 RESID 34 (M): CA 54.300 54.300 53.552 0.748 RESID 34 (M): H 7.570 7.570 7.478 0.092 RESID 35 (N): N 118.000 118.000 121.046 -3.046 RESID 35 (N): HA 5.170 5.170 5.143 0.027 RESID 35 (N): CA 50.400 50.400 50.666 -0.266 RESID 35 (N): H 8.390 8.390 8.610 -0.220 RESID 37 (P): HA 4.320 4.320 4.506 -0.186 RESID 37 (P): CA 61.200 61.200 62.081 -0.881 RESID 38 (A): N 114.400 114.400 125.726 -11.326 RESID 38 (A): HA 3.990 3.990 4.217 -0.227 RESID 38 (A): CA 54.400 54.400 52.580 1.820 RESID 38 (A): H 8.770 8.770 8.446 0.324 RESID 39 (D): N 112.400 112.400 117.982 -5.582 RESID 39 (D): HA 4.310 4.310 4.660 -0.350 RESID 39 (D): H 8.710 8.710 7.983 0.727 RESID 40 (K): N 117.000 117.000 119.393 -2.393 RESID 40 (K): HA 4.370 4.370 4.505 -0.135 RESID 40 (K): CA 57.000 57.000 54.866 2.134 RESID 40 (K): H 6.990 6.990 7.894 -0.904 RESID 41 (C): N 121.600 121.600 120.141 1.459 RESID 41 (C): HA 5.180 5.180 4.693 0.487 RESID 41 (C): CA 50.900 50.900 56.443 -5.543 RESID 41 (C): H 7.520 7.520 7.646 -0.126 N HA C CA CB H RESID 3 (Y): 2.128 -0.622 ----- ----- ----- 0.205 RESID 4 (C): -8.915 -0.997 ----- -5.763 ----- -1.264 RESID 5 (G): -4.340 ----- ----- -1.038 ----- -1.437 RESID 6 (Q): -5.774 0.209 ----- -1.983 ----- -0.400 RESID 7 (T): 1.409 0.127 ----- -1.220 ----- 0.087 RESID 8 (G): 3.448 ----- ----- 1.453 ----- 0.546 RESID 9 (A): 0.514 -0.022 ----- 0.950 ----- -0.209 RESID 10 (E): 3.255 -0.029 ----- 0.200 ----- -0.058 RESID 11 (C): -1.076 0.122 ----- ----- ----- 0.726 RESID 12 (Y): -0.714 -0.137 ----- ----- ----- -0.043 RESID 13 (S): 0.050 0.779 ----- 2.194 ----- 0.197 RESID 14 (W): -2.258 -0.368 ----- ----- ----- 0.746 RESID 15 (C): 1.786 0.139 ----- -0.227 ----- -0.721 RESID 16 (I): 0.729 -0.173 ----- -0.279 ----- 0.808 RESID 17 (K): 0.069 0.216 ----- -0.917 ----- -0.400 RESID 18 (Q): 1.765 -0.010 ----- ----- ----- -0.534 RESID 19 (D): 3.914 -0.072 ----- ----- ----- -0.393 RESID 20 (L): 2.289 0.253 ----- ----- ----- -1.593 RESID 21 (S): 6.299 -0.229 ----- ----- ----- 0.583 RESID 22 (K): -2.795 -0.052 ----- ----- ----- -0.172 RESID 23 (D): -2.021 -0.266 ----- -0.512 ----- 0.314 RESID 24 (W): 2.094 -0.330 ----- -0.981 ----- -0.395 RESID 25 (C): -2.258 1.859 ----- ----- ----- 1.811 RESID 26 (C): 2.553 0.487 ----- -4.250 ----- 0.870 RESID 27 (D): 1.506 -0.182 ----- 0.621 ----- -0.156 RESID 28 (F): 1.342 -0.077 ----- -0.391 ----- 1.072 RESID 29 (V): -1.626 -0.539 ----- 0.368 ----- -0.039 RESID 30 (K): 0.612 -0.001 ----- ----- ----- -0.118 RESID 31 (D): 1.111 0.018 ----- -0.069 ----- 0.805 RESID 32 (I): -1.693 0.123 ----- 2.492 ----- 0.190 RESID 33 (R): -5.763 -0.118 ----- -0.347 ----- 0.244 RESID 34 (M): -0.466 -0.009 ----- 0.748 ----- 0.092 RESID 35 (N): -3.046 0.027 ----- -0.266 ----- -0.220 RESID 37 (P): ----- -0.186 ----- -0.881 ----- ----- RESID 38 (A): -11.326 -0.227 ----- 1.820 ----- 0.324 RESID 39 (D): -5.582 -0.350 ----- ----- ----- 0.727 RESID 40 (K): -2.393 -0.135 ----- 2.134 ----- -0.904 RESID 41 (C): 1.459 0.487 ----- -5.543 ----- -0.126 DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 37 Average Difference: 0.641 +/- 3.608 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 41 Average Difference: 0.009 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.062 ppm Count: 27 Average Difference: 0.435 +/- 2.055 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 37 Average Difference: -0.031 +/- 0.702 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 3.885 0.485 RESID 2 (P): CA 62.800 62.800 62.626 0.174 RESID 3 (Y): N 120.600 120.600 115.474 5.126 RESID 3 (Y): HA 4.310 4.310 4.746 -0.436 RESID 3 (Y): H 8.160 8.160 8.069 0.091 RESID 4 (C): N 119.100 119.100 115.206 3.894 RESID 4 (C): HA 3.330 3.330 5.069 -1.739 RESID 4 (C): CA 53.500 53.500 58.224 -4.724 RESID 4 (C): H 7.700 7.700 9.548 -1.848 RESID 5 (G): N 107.900 107.900 108.040 -0.140 RESID 5 (G): CA 43.700 43.700 45.367 -1.667 RESID 5 (G): H 5.930 5.930 8.002 -2.072 RESID 6 (Q): N 114.200 114.200 116.497 -2.297 RESID 6 (Q): HA 4.420 4.420 4.032 0.388 RESID 6 (Q): CA 56.200 56.200 57.669 -1.469 RESID 6 (Q): H 8.710 8.710 9.165 -0.455 RESID 7 (T): N 106.600 106.600 105.772 0.828 RESID 7 (T): HA 4.780 4.780 4.648 0.132 RESID 7 (T): CA 58.700 58.700 59.755 -1.055 RESID 7 (T): H 7.300 7.300 7.417 -0.117 RESID 8 (G): N 110.400 110.400 112.875 -2.475 RESID 8 (G): CA 48.000 48.000 47.610 0.390 RESID 8 (G): H 9.260 9.260 8.676 0.584 RESID 9 (A): N 123.400 123.400 123.152 0.248 RESID 9 (A): HA 4.090 4.090 4.232 -0.142 RESID 9 (A): CA 55.600 55.600 54.004 1.596 RESID 9 (A): H 8.490 8.490 8.473 0.017 RESID 10 (E): N 119.500 119.500 118.128 1.372 RESID 10 (E): HA 4.230 4.230 4.058 0.172 RESID 10 (E): CA 59.300 59.300 59.338 -0.038 RESID 10 (E): H 7.790 7.790 8.732 -0.942 RESID 11 (C): N 118.300 118.300 118.198 0.102 RESID 11 (C): HA 4.850 4.850 4.661 0.189 RESID 11 (C): H 8.460 8.460 7.866 0.594 RESID 12 (Y): N 121.800 121.800 122.930 -1.130 RESID 12 (Y): HA 4.020 4.020 3.993 0.027 RESID 12 (Y): H 8.860 8.860 7.931 0.929 RESID 13 (S): N 114.500 114.500 115.173 -0.673 RESID 13 (S): HA 4.130 4.130 3.621 0.509 RESID 13 (S): CA 62.600 62.600 61.552 1.048 RESID 13 (S): H 7.910 7.910 7.737 0.173 RESID 14 (W): N 122.400 122.400 123.165 -0.765 RESID 14 (W): HA 4.020 4.020 4.375 -0.355 RESID 14 (W): H 8.680 8.680 7.647 1.033 RESID 15 (C): N 120.500 120.500 121.040 -0.540 RESID 15 (C): HA 3.530 3.530 2.935 0.595 RESID 15 (C): CA 60.500 60.500 62.706 -2.206 RESID 15 (C): H 8.120 8.120 8.838 -0.718 RESID 16 (I): N 120.300 120.300 119.616 0.684 RESID 16 (I): HA 3.930 3.930 3.791 0.139 RESID 16 (I): CA 61.700 61.700 64.283 -2.583 RESID 16 (I): H 8.250 8.250 7.884 0.366 RESID 17 (K): N 121.700 121.700 121.520 0.180 RESID 17 (K): HA 4.100 4.100 3.825 0.275 RESID 17 (K): CA 58.100 58.100 58.897 -0.797 RESID 17 (K): H 7.800 7.800 8.462 -0.662 RESID 18 (Q): N 117.600 117.600 115.913 1.687 RESID 18 (Q): HA 4.030 4.030 3.990 0.040 RESID 18 (Q): H 7.240 7.240 7.604 -0.364 RESID 19 (D): N 121.800 121.800 115.367 6.433 RESID 19 (D): HA 4.320 4.320 4.318 0.002 RESID 19 (D): H 8.050 8.050 8.322 -0.272 RESID 20 (L): N 119.400 119.400 116.689 2.711 RESID 20 (L): HA 4.300 4.300 4.128 0.172 RESID 20 (L): H 6.430 6.430 7.961 -1.531 RESID 21 (S): N 115.500 115.500 110.343 5.157 RESID 21 (S): HA 4.290 4.290 4.600 -0.310 RESID 21 (S): H 8.260 8.260 7.741 0.519 RESID 22 (K): N 122.700 122.700 121.456 1.244 RESID 22 (K): HA 4.020 4.020 4.486 -0.466 RESID 22 (K): H 8.690 8.690 8.767 -0.077 RESID 23 (D): N 117.000 117.000 118.948 -1.948 RESID 23 (D): HA 4.370 4.370 4.475 -0.105 RESID 23 (D): CA 55.300 55.300 55.660 -0.360 RESID 23 (D): H 8.260 8.260 7.870 0.390 RESID 24 (W): N 122.400 122.400 121.507 0.893 RESID 24 (W): HA 4.240 4.240 4.449 -0.209 RESID 24 (W): CA 59.300 59.300 59.376 -0.076 RESID 24 (W): H 7.910 7.910 7.603 0.307 RESID 25 (C): N 117.800 117.800 117.454 0.346 RESID 25 (C): HA 4.890 4.890 3.398 1.492 RESID 25 (C): H 9.110 9.110 7.579 1.531 RESID 26 (C): N 120.700 120.700 118.769 1.931 RESID 26 (C): HA 4.530 4.530 3.562 0.968 RESID 26 (C): CA 58.900 58.900 62.797 -3.897 RESID 26 (C): H 8.940 8.940 7.701 1.239 RESID 27 (D): N 120.700 120.700 118.333 2.367 RESID 27 (D): HA 4.330 4.330 4.421 -0.091 RESID 27 (D): CA 57.100 57.100 56.829 0.271 RESID 27 (D): H 7.400 7.400 7.651 -0.251 RESID 28 (F): N 123.100 123.100 121.797 1.303 RESID 28 (F): HA 4.070 4.070 3.930 0.140 RESID 28 (F): CA 60.200 60.200 60.759 -0.559 RESID 28 (F): H 8.590 8.590 7.067 1.523 RESID 29 (V): N 116.200 116.200 120.033 -3.833 RESID 29 (V): HA 3.120 3.120 3.370 -0.250 RESID 29 (V): CA 66.100 66.100 65.905 0.195 RESID 29 (V): H 7.760 7.760 8.112 -0.352 RESID 30 (K): N 117.300 117.300 118.065 -0.765 RESID 30 (K): HA 4.260 4.260 4.163 0.097 RESID 30 (K): H 7.280 7.280 7.678 -0.398 RESID 31 (D): N 122.600 122.600 118.440 4.160 RESID 31 (D): HA 4.410 4.410 4.411 -0.001 RESID 31 (D): CA 56.800 56.800 55.854 0.946 RESID 31 (D): H 8.510 8.510 8.116 0.394 RESID 32 (I): N 112.500 112.500 113.800 -1.300 RESID 32 (I): HA 4.310 4.310 4.123 0.187 RESID 32 (I): CA 62.800 62.800 60.069 2.731 RESID 32 (I): H 7.320 7.320 7.003 0.317 RESID 33 (R): N 114.200 114.200 117.606 -3.406 RESID 33 (R): HA 3.870 3.870 3.859 0.011 RESID 33 (R): CA 56.600 56.600 56.889 -0.289 RESID 33 (R): H 7.880 7.880 7.670 0.210 RESID 34 (M): N 117.100 117.100 116.110 0.990 RESID 34 (M): HA 4.640 4.640 4.679 -0.039 RESID 34 (M): CA 54.300 54.300 53.468 0.832 RESID 34 (M): H 7.570 7.570 7.472 0.098 RESID 35 (N): N 118.000 118.000 120.910 -2.910 RESID 35 (N): HA 5.170 5.170 5.166 0.004 RESID 35 (N): CA 50.400 50.400 49.909 0.491 RESID 35 (N): H 8.390 8.390 8.809 -0.419 RESID 37 (P): HA 4.320 4.320 4.525 -0.205 RESID 37 (P): CA 61.200 61.200 62.384 -1.184 RESID 38 (A): N 114.400 114.400 126.244 -11.844 RESID 38 (A): HA 3.990 3.990 4.177 -0.187 RESID 38 (A): CA 54.400 54.400 53.686 0.714 RESID 38 (A): H 8.770 8.770 8.613 0.157 RESID 39 (D): N 112.400 112.400 115.636 -3.236 RESID 39 (D): HA 4.310 4.310 4.762 -0.452 RESID 39 (D): H 8.710 8.710 8.315 0.395 RESID 40 (K): N 117.000 117.000 118.232 -1.232 RESID 40 (K): HA 4.370 4.370 4.527 -0.157 RESID 40 (K): CA 57.000 57.000 57.090 -0.090 RESID 40 (K): H 6.990 6.990 7.526 -0.536 RESID 41 (C): N 121.600 121.600 119.285 2.315 RESID 41 (C): HA 5.180 5.180 5.021 0.159 RESID 41 (C): CA 50.900 50.900 56.687 -5.787 RESID 41 (C): H 7.520 7.520 7.639 -0.119 N HA C CA CB H RESID 3 (Y): 5.126 -0.436 ----- ----- ----- 0.091 RESID 4 (C): 3.894 -1.739 ----- -4.724 ----- -1.848 RESID 5 (G): -0.140 ----- ----- -1.667 ----- -2.072 RESID 6 (Q): -2.297 0.388 ----- -1.469 ----- -0.455 RESID 7 (T): 0.828 0.132 ----- -1.055 ----- -0.117 RESID 8 (G): -2.475 ----- ----- 0.390 ----- 0.584 RESID 9 (A): 0.248 -0.142 ----- 1.596 ----- 0.017 RESID 10 (E): 1.372 0.172 ----- -0.038 ----- -0.942 RESID 11 (C): 0.102 0.189 ----- ----- ----- 0.594 RESID 12 (Y): -1.130 0.027 ----- ----- ----- 0.929 RESID 13 (S): -0.673 0.509 ----- 1.048 ----- 0.173 RESID 14 (W): -0.765 -0.355 ----- ----- ----- 1.033 RESID 15 (C): -0.540 0.595 ----- -2.206 ----- -0.718 RESID 16 (I): 0.684 0.139 ----- -2.583 ----- 0.366 RESID 17 (K): 0.180 0.275 ----- -0.797 ----- -0.662 RESID 18 (Q): 1.687 0.040 ----- ----- ----- -0.364 RESID 19 (D): 6.433 0.002 ----- ----- ----- -0.272 RESID 20 (L): 2.711 0.172 ----- ----- ----- -1.531 RESID 21 (S): 5.157 -0.310 ----- ----- ----- 0.519 RESID 22 (K): 1.244 -0.466 ----- ----- ----- -0.077 RESID 23 (D): -1.948 -0.105 ----- -0.360 ----- 0.390 RESID 24 (W): 0.893 -0.209 ----- -0.076 ----- 0.307 RESID 25 (C): 0.346 1.492 ----- ----- ----- 1.531 RESID 26 (C): 1.931 0.968 ----- -3.897 ----- 1.239 RESID 27 (D): 2.367 -0.091 ----- 0.271 ----- -0.251 RESID 28 (F): 1.303 0.140 ----- -0.559 ----- 1.523 RESID 29 (V): -3.833 -0.250 ----- 0.195 ----- -0.352 RESID 30 (K): -0.765 0.097 ----- ----- ----- -0.398 RESID 31 (D): 4.160 -0.001 ----- 0.946 ----- 0.394 RESID 32 (I): -1.300 0.187 ----- 2.731 ----- 0.317 RESID 33 (R): -3.406 0.011 ----- -0.289 ----- 0.210 RESID 34 (M): 0.990 -0.039 ----- 0.832 ----- 0.098 RESID 35 (N): -2.910 0.004 ----- 0.491 ----- -0.419 RESID 37 (P): ----- -0.205 ----- -1.184 ----- ----- RESID 38 (A): -11.844 -0.187 ----- 0.714 ----- 0.157 RESID 39 (D): -3.236 -0.452 ----- ----- ----- 0.395 RESID 40 (K): -1.232 -0.157 ----- -0.090 ----- -0.536 RESID 41 (C): 2.315 0.159 ----- -5.787 ----- -0.119 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 37 Average Difference: -0.148 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 41 Average Difference: -0.039 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.971 ppm Count: 27 Average Difference: 0.644 +/- 1.898 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 37 Average Difference: 0.007 +/- 0.802 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.546 -0.176 RESID 2 (P): CA 62.800 62.800 62.669 0.132 RESID 3 (Y): N 120.600 120.600 124.139 -3.539 RESID 3 (Y): HA 4.310 4.310 4.435 -0.125 RESID 3 (Y): H 8.160 8.160 7.962 0.198 RESID 4 (C): N 119.100 119.100 118.796 0.304 RESID 4 (C): HA 3.330 3.330 4.514 -1.184 RESID 4 (C): CA 53.500 53.500 57.268 -3.768 RESID 4 (C): H 7.700 7.700 8.271 -0.571 RESID 5 (G): N 107.900 107.900 110.907 -3.007 RESID 5 (G): CA 43.700 43.700 45.672 -1.972 RESID 5 (G): H 5.930 5.930 7.524 -1.594 RESID 6 (Q): N 114.200 114.200 120.165 -5.965 RESID 6 (Q): HA 4.420 4.420 4.461 -0.041 RESID 6 (Q): CA 56.200 56.200 55.866 0.334 RESID 6 (Q): H 8.710 8.710 8.586 0.124 RESID 7 (T): N 106.600 106.600 111.171 -4.571 RESID 7 (T): HA 4.780 4.780 4.712 0.068 RESID 7 (T): CA 58.700 58.700 60.209 -1.509 RESID 7 (T): H 7.300 7.300 7.207 0.093 RESID 8 (G): N 110.400 110.400 111.857 -1.457 RESID 8 (G): CA 48.000 48.000 47.239 0.761 RESID 8 (G): H 9.260 9.260 9.117 0.143 RESID 9 (A): N 123.400 123.400 124.217 -0.817 RESID 9 (A): HA 4.090 4.090 4.286 -0.196 RESID 9 (A): CA 55.600 55.600 54.526 1.074 RESID 9 (A): H 8.490 8.490 8.068 0.422 RESID 10 (E): N 119.500 119.500 117.814 1.686 RESID 10 (E): HA 4.230 4.230 4.236 -0.006 RESID 10 (E): CA 59.300 59.300 58.686 0.614 RESID 10 (E): H 7.790 7.790 7.819 -0.029 RESID 11 (C): N 118.300 118.300 120.918 -2.618 RESID 11 (C): HA 4.850 4.850 4.337 0.513 RESID 11 (C): H 8.460 8.460 8.474 -0.014 RESID 12 (Y): N 121.800 121.800 121.058 0.742 RESID 12 (Y): HA 4.020 4.020 4.290 -0.270 RESID 12 (Y): H 8.860 8.860 8.099 0.761 RESID 13 (S): N 114.500 114.500 114.616 -0.116 RESID 13 (S): HA 4.130 4.130 3.683 0.447 RESID 13 (S): CA 62.600 62.600 60.630 1.970 RESID 13 (S): H 7.910 7.910 7.955 -0.045 RESID 14 (W): N 122.400 122.400 124.524 -2.124 RESID 14 (W): HA 4.020 4.020 4.471 -0.451 RESID 14 (W): H 8.680 8.680 8.243 0.437 RESID 15 (C): N 120.500 120.500 117.740 2.760 RESID 15 (C): HA 3.530 3.530 3.165 0.365 RESID 15 (C): CA 60.500 60.500 60.746 -0.246 RESID 15 (C): H 8.120 8.120 7.781 0.339 RESID 16 (I): N 120.300 120.300 118.985 1.315 RESID 16 (I): HA 3.930 3.930 3.851 0.079 RESID 16 (I): CA 61.700 61.700 62.004 -0.304 RESID 16 (I): H 8.250 8.250 7.208 1.042 RESID 17 (K): N 121.700 121.700 120.745 0.955 RESID 17 (K): HA 4.100 4.100 3.941 0.159 RESID 17 (K): CA 58.100 58.100 58.301 -0.201 RESID 17 (K): H 7.800 7.800 8.255 -0.455 RESID 18 (Q): N 117.600 117.600 116.966 0.634 RESID 18 (Q): HA 4.030 4.030 3.848 0.182 RESID 18 (Q): H 7.240 7.240 7.251 -0.011 RESID 19 (D): N 121.800 121.800 115.533 6.267 RESID 19 (D): HA 4.320 4.320 4.213 0.107 RESID 19 (D): H 8.050 8.050 7.643 0.407 RESID 20 (L): N 119.400 119.400 116.092 3.308 RESID 20 (L): HA 4.300 4.300 4.345 -0.045 RESID 20 (L): H 6.430 6.430 7.909 -1.479 RESID 21 (S): N 115.500 115.500 109.643 5.857 RESID 21 (S): HA 4.290 4.290 4.503 -0.213 RESID 21 (S): H 8.260 8.260 7.525 0.735 RESID 22 (K): N 122.700 122.700 123.159 -0.459 RESID 22 (K): HA 4.020 4.020 3.961 0.059 RESID 22 (K): H 8.690 8.690 8.716 -0.026 RESID 23 (D): N 117.000 117.000 115.582 1.418 RESID 23 (D): HA 4.370 4.370 4.486 -0.116 RESID 23 (D): CA 55.300 55.300 56.390 -1.090 RESID 23 (D): H 8.260 8.260 8.614 -0.354 RESID 24 (W): N 122.400 122.400 120.563 1.837 RESID 24 (W): HA 4.240 4.240 4.393 -0.153 RESID 24 (W): CA 59.300 59.300 60.560 -1.260 RESID 24 (W): H 7.910 7.910 8.158 -0.247 RESID 25 (C): N 117.800 117.800 118.610 -0.810 RESID 25 (C): HA 4.890 4.890 4.695 0.195 RESID 25 (C): H 9.110 9.110 7.885 1.225 RESID 26 (C): N 120.700 120.700 121.725 -1.025 RESID 26 (C): HA 4.530 4.530 4.176 0.354 RESID 26 (C): CA 58.900 58.900 63.400 -4.500 RESID 26 (C): H 8.940 8.940 8.027 0.913 RESID 27 (D): N 120.700 120.700 119.033 1.667 RESID 27 (D): HA 4.330 4.330 4.634 -0.304 RESID 27 (D): CA 57.100 57.100 56.978 0.122 RESID 27 (D): H 7.400 7.400 7.819 -0.419 RESID 28 (F): N 123.100 123.100 122.146 0.954 RESID 28 (F): HA 4.070 4.070 4.254 -0.184 RESID 28 (F): CA 60.200 60.200 61.522 -1.322 RESID 28 (F): H 8.590 8.590 7.535 1.055 RESID 29 (V): N 116.200 116.200 119.159 -2.959 RESID 29 (V): HA 3.120 3.120 3.552 -0.432 RESID 29 (V): CA 66.100 66.100 65.359 0.742 RESID 29 (V): H 7.760 7.760 8.241 -0.481 RESID 30 (K): N 117.300 117.300 118.433 -1.133 RESID 30 (K): HA 4.260 4.260 4.081 0.179 RESID 30 (K): H 7.280 7.280 7.634 -0.354 RESID 31 (D): N 122.600 122.600 119.502 3.098 RESID 31 (D): HA 4.410 4.410 4.507 -0.097 RESID 31 (D): CA 56.800 56.800 56.093 0.707 RESID 31 (D): H 8.510 8.510 7.996 0.514 RESID 32 (I): N 112.500 112.500 113.627 -1.127 RESID 32 (I): HA 4.310 4.310 4.309 0.001 RESID 32 (I): CA 62.800 62.800 60.282 2.518 RESID 32 (I): H 7.320 7.320 7.119 0.201 RESID 33 (R): N 114.200 114.200 118.814 -4.614 RESID 33 (R): HA 3.870 3.870 3.923 -0.053 RESID 33 (R): CA 56.600 56.600 57.392 -0.793 RESID 33 (R): H 7.880 7.880 7.741 0.139 RESID 34 (M): N 117.100 117.100 117.631 -0.531 RESID 34 (M): HA 4.640 4.640 4.643 -0.003 RESID 34 (M): CA 54.300 54.300 53.423 0.877 RESID 34 (M): H 7.570 7.570 7.609 -0.039 RESID 35 (N): N 118.000 118.000 119.237 -1.237 RESID 35 (N): HA 5.170 5.170 5.079 0.091 RESID 35 (N): CA 50.400 50.400 50.143 0.257 RESID 35 (N): H 8.390 8.390 8.458 -0.068 RESID 37 (P): HA 4.320 4.320 4.454 -0.134 RESID 37 (P): CA 61.200 61.200 62.399 -1.199 RESID 38 (A): N 114.400 114.400 124.063 -9.663 RESID 38 (A): HA 3.990 3.990 4.366 -0.376 RESID 38 (A): CA 54.400 54.400 52.542 1.858 RESID 38 (A): H 8.770 8.770 8.449 0.321 RESID 39 (D): N 112.400 112.400 117.906 -5.506 RESID 39 (D): HA 4.310 4.310 4.626 -0.316 RESID 39 (D): H 8.710 8.710 8.063 0.647 RESID 40 (K): N 117.000 117.000 120.103 -3.103 RESID 40 (K): HA 4.370 4.370 4.378 -0.008 RESID 40 (K): CA 57.000 57.000 56.306 0.694 RESID 40 (K): H 6.990 6.990 7.673 -0.683 RESID 41 (C): N 121.600 121.600 121.572 0.028 RESID 41 (C): HA 5.180 5.180 4.723 0.457 RESID 41 (C): CA 50.900 50.900 57.424 -6.524 RESID 41 (C): H 7.520 7.520 8.291 -0.771 N HA C CA CB H RESID 3 (Y): -3.539 -0.125 ----- ----- ----- 0.198 RESID 4 (C): 0.304 -1.184 ----- -3.768 ----- -0.571 RESID 5 (G): -3.007 ----- ----- -1.972 ----- -1.594 RESID 6 (Q): -5.965 -0.041 ----- 0.334 ----- 0.124 RESID 7 (T): -4.571 0.068 ----- -1.509 ----- 0.093 RESID 8 (G): -1.457 ----- ----- 0.761 ----- 0.143 RESID 9 (A): -0.817 -0.196 ----- 1.074 ----- 0.422 RESID 10 (E): 1.686 -0.006 ----- 0.614 ----- -0.029 RESID 11 (C): -2.618 0.513 ----- ----- ----- -0.014 RESID 12 (Y): 0.742 -0.270 ----- ----- ----- 0.761 RESID 13 (S): -0.116 0.447 ----- 1.970 ----- -0.045 RESID 14 (W): -2.124 -0.451 ----- ----- ----- 0.437 RESID 15 (C): 2.760 0.365 ----- -0.246 ----- 0.339 RESID 16 (I): 1.315 0.079 ----- -0.304 ----- 1.042 RESID 17 (K): 0.955 0.159 ----- -0.201 ----- -0.455 RESID 18 (Q): 0.634 0.182 ----- ----- ----- -0.011 RESID 19 (D): 6.267 0.107 ----- ----- ----- 0.407 RESID 20 (L): 3.308 -0.045 ----- ----- ----- -1.479 RESID 21 (S): 5.857 -0.213 ----- ----- ----- 0.735 RESID 22 (K): -0.459 0.059 ----- ----- ----- -0.026 RESID 23 (D): 1.418 -0.116 ----- -1.090 ----- -0.354 RESID 24 (W): 1.837 -0.153 ----- -1.260 ----- -0.247 RESID 25 (C): -0.810 0.195 ----- ----- ----- 1.225 RESID 26 (C): -1.025 0.354 ----- -4.500 ----- 0.913 RESID 27 (D): 1.667 -0.304 ----- 0.122 ----- -0.419 RESID 28 (F): 0.954 -0.184 ----- -1.322 ----- 1.055 RESID 29 (V): -2.959 -0.432 ----- 0.742 ----- -0.481 RESID 30 (K): -1.133 0.179 ----- ----- ----- -0.354 RESID 31 (D): 3.098 -0.097 ----- 0.707 ----- 0.514 RESID 32 (I): -1.127 0.001 ----- 2.518 ----- 0.201 RESID 33 (R): -4.614 -0.053 ----- -0.793 ----- 0.139 RESID 34 (M): -0.531 -0.003 ----- 0.877 ----- -0.039 RESID 35 (N): -1.237 0.091 ----- 0.257 ----- -0.068 RESID 37 (P): ----- -0.134 ----- -1.199 ----- ----- RESID 38 (A): -9.663 -0.376 ----- 1.858 ----- 0.321 RESID 39 (D): -5.506 -0.316 ----- ----- ----- 0.647 RESID 40 (K): -3.103 -0.008 ----- 0.694 ----- -0.683 RESID 41 (C): 0.028 0.457 ----- -6.524 ----- -0.771 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 37 Average Difference: 0.637 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 41 Average Difference: 0.036 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.002 ppm Count: 27 Average Difference: 0.445 +/- 1.989 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 37 Average Difference: -0.056 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.485 -0.115 RESID 2 (P): CA 62.800 62.800 63.168 -0.368 RESID 3 (Y): N 120.600 120.600 116.657 3.943 RESID 3 (Y): HA 4.310 4.310 4.651 -0.341 RESID 3 (Y): H 8.160 8.160 6.933 1.227 RESID 4 (C): N 119.100 119.100 121.652 -2.552 RESID 4 (C): HA 3.330 3.330 4.586 -1.256 RESID 4 (C): CA 53.500 53.500 58.662 -5.162 RESID 4 (C): H 7.700 7.700 8.261 -0.561 RESID 5 (G): N 107.900 107.900 109.330 -1.430 RESID 5 (G): CA 43.700 43.700 46.231 -2.531 RESID 5 (G): H 5.930 5.930 7.778 -1.848 RESID 6 (Q): N 114.200 114.200 119.964 -5.764 RESID 6 (Q): HA 4.420 4.420 4.380 0.040 RESID 6 (Q): CA 56.200 56.200 55.866 0.334 RESID 6 (Q): H 8.710 8.710 8.438 0.272 RESID 7 (T): N 106.600 106.600 111.000 -4.400 RESID 7 (T): HA 4.780 4.780 4.644 0.136 RESID 7 (T): CA 58.700 58.700 59.899 -1.199 RESID 7 (T): H 7.300 7.300 7.337 -0.037 RESID 8 (G): N 110.400 110.400 109.679 0.721 RESID 8 (G): CA 48.000 48.000 47.455 0.545 RESID 8 (G): H 9.260 9.260 8.899 0.361 RESID 9 (A): N 123.400 123.400 123.955 -0.555 RESID 9 (A): HA 4.090 4.090 4.100 -0.010 RESID 9 (A): CA 55.600 55.600 54.783 0.817 RESID 9 (A): H 8.490 8.490 8.387 0.103 RESID 10 (E): N 119.500 119.500 117.834 1.666 RESID 10 (E): HA 4.230 4.230 4.216 0.014 RESID 10 (E): CA 59.300 59.300 59.275 0.025 RESID 10 (E): H 7.790 7.790 8.600 -0.810 RESID 11 (C): N 118.300 118.300 119.705 -1.405 RESID 11 (C): HA 4.850 4.850 4.430 0.420 RESID 11 (C): H 8.460 8.460 7.666 0.794 RESID 12 (Y): N 121.800 121.800 120.744 1.056 RESID 12 (Y): HA 4.020 4.020 4.105 -0.085 RESID 12 (Y): H 8.860 8.860 8.286 0.574 RESID 13 (S): N 114.500 114.500 114.365 0.135 RESID 13 (S): HA 4.130 4.130 3.809 0.321 RESID 13 (S): CA 62.600 62.600 61.184 1.416 RESID 13 (S): H 7.910 7.910 7.577 0.333 RESID 14 (W): N 122.400 122.400 123.478 -1.078 RESID 14 (W): HA 4.020 4.020 4.378 -0.358 RESID 14 (W): H 8.680 8.680 8.145 0.535 RESID 15 (C): N 120.500 120.500 117.411 3.089 RESID 15 (C): HA 3.530 3.530 3.482 0.048 RESID 15 (C): CA 60.500 60.500 61.406 -0.906 RESID 15 (C): H 8.120 8.120 8.064 0.056 RESID 16 (I): N 120.300 120.300 120.548 -0.248 RESID 16 (I): HA 3.930 3.930 4.076 -0.146 RESID 16 (I): CA 61.700 61.700 62.539 -0.839 RESID 16 (I): H 8.250 8.250 7.495 0.755 RESID 17 (K): N 121.700 121.700 120.538 1.162 RESID 17 (K): HA 4.100 4.100 3.972 0.128 RESID 17 (K): CA 58.100 58.100 58.522 -0.422 RESID 17 (K): H 7.800 7.800 8.304 -0.504 RESID 18 (Q): N 117.600 117.600 116.207 1.393 RESID 18 (Q): HA 4.030 4.030 4.037 -0.007 RESID 18 (Q): H 7.240 7.240 7.363 -0.123 RESID 19 (D): N 121.800 121.800 116.627 5.173 RESID 19 (D): HA 4.320 4.320 4.300 0.020 RESID 19 (D): H 8.050 8.050 7.960 0.090 RESID 20 (L): N 119.400 119.400 117.111 2.289 RESID 20 (L): HA 4.300 4.300 4.114 0.186 RESID 20 (L): H 6.430 6.430 8.112 -1.682 RESID 21 (S): N 115.500 115.500 109.511 5.989 RESID 21 (S): HA 4.290 4.290 4.517 -0.227 RESID 21 (S): H 8.260 8.260 7.526 0.734 RESID 22 (K): N 122.700 122.700 123.960 -1.260 RESID 22 (K): HA 4.020 4.020 4.069 -0.049 RESID 22 (K): H 8.690 8.690 8.822 -0.132 RESID 23 (D): N 117.000 117.000 116.651 0.349 RESID 23 (D): HA 4.370 4.370 4.618 -0.248 RESID 23 (D): CA 55.300 55.300 55.301 -0.001 RESID 23 (D): H 8.260 8.260 8.367 -0.107 RESID 24 (W): N 122.400 122.400 121.147 1.253 RESID 24 (W): HA 4.240 4.240 4.528 -0.288 RESID 24 (W): CA 59.300 59.300 60.384 -1.084 RESID 24 (W): H 7.910 7.910 8.461 -0.551 RESID 25 (C): N 117.800 117.800 118.779 -0.979 RESID 25 (C): HA 4.890 4.890 2.991 1.899 RESID 25 (C): H 9.110 9.110 7.322 1.788 RESID 26 (C): N 120.700 120.700 118.727 1.973 RESID 26 (C): HA 4.530 4.530 4.126 0.404 RESID 26 (C): CA 58.900 58.900 62.902 -4.002 RESID 26 (C): H 8.940 8.940 8.044 0.896 RESID 27 (D): N 120.700 120.700 118.676 2.024 RESID 27 (D): HA 4.330 4.330 4.626 -0.296 RESID 27 (D): CA 57.100 57.100 56.208 0.892 RESID 27 (D): H 7.400 7.400 7.515 -0.115 RESID 28 (F): N 123.100 123.100 121.914 1.186 RESID 28 (F): HA 4.070 4.070 4.227 -0.157 RESID 28 (F): CA 60.200 60.200 61.299 -1.099 RESID 28 (F): H 8.590 8.590 7.868 0.722 RESID 29 (V): N 116.200 116.200 116.362 -0.162 RESID 29 (V): HA 3.120 3.120 3.716 -0.596 RESID 29 (V): CA 66.100 66.100 66.767 -0.667 RESID 29 (V): H 7.760 7.760 8.058 -0.298 RESID 30 (K): N 117.300 117.300 116.431 0.869 RESID 30 (K): HA 4.260 4.260 4.118 0.142 RESID 30 (K): H 7.280 7.280 7.685 -0.405 RESID 31 (D): N 122.600 122.600 120.377 2.223 RESID 31 (D): HA 4.410 4.410 4.364 0.046 RESID 31 (D): CA 56.800 56.800 56.728 0.072 RESID 31 (D): H 8.510 8.510 7.408 1.102 RESID 32 (I): N 112.500 112.500 112.623 -0.123 RESID 32 (I): HA 4.310 4.310 4.131 0.179 RESID 32 (I): CA 62.800 62.800 60.396 2.404 RESID 32 (I): H 7.320 7.320 7.211 0.109 RESID 33 (R): N 114.200 114.200 117.672 -3.472 RESID 33 (R): HA 3.870 3.870 3.913 -0.043 RESID 33 (R): CA 56.600 56.600 57.014 -0.414 RESID 33 (R): H 7.880 7.880 7.902 -0.022 RESID 34 (M): N 117.100 117.100 117.075 0.025 RESID 34 (M): HA 4.640 4.640 4.707 -0.067 RESID 34 (M): CA 54.300 54.300 53.042 1.258 RESID 34 (M): H 7.570 7.570 7.561 0.009 RESID 35 (N): N 118.000 118.000 119.925 -1.925 RESID 35 (N): HA 5.170 5.170 5.040 0.130 RESID 35 (N): CA 50.400 50.400 50.003 0.397 RESID 35 (N): H 8.390 8.390 8.504 -0.114 RESID 37 (P): HA 4.320 4.320 4.509 -0.189 RESID 37 (P): CA 61.200 61.200 62.368 -1.168 RESID 38 (A): N 114.400 114.400 125.316 -10.916 RESID 38 (A): HA 3.990 3.990 4.227 -0.237 RESID 38 (A): CA 54.400 54.400 53.571 0.829 RESID 38 (A): H 8.770 8.770 8.321 0.449 RESID 39 (D): N 112.400 112.400 117.306 -4.906 RESID 39 (D): HA 4.310 4.310 4.649 -0.339 RESID 39 (D): H 8.710 8.710 8.291 0.419 RESID 40 (K): N 117.000 117.000 117.752 -0.752 RESID 40 (K): HA 4.370 4.370 4.354 0.016 RESID 40 (K): CA 57.000 57.000 56.556 0.444 RESID 40 (K): H 6.990 6.990 7.798 -0.808 RESID 41 (C): N 121.600 121.600 118.734 2.866 RESID 41 (C): HA 5.180 5.180 4.780 0.400 RESID 41 (C): CA 50.900 50.900 56.258 -5.358 RESID 41 (C): H 7.520 7.520 7.696 -0.176 N HA C CA CB H RESID 3 (Y): 3.943 -0.341 ----- ----- ----- 1.227 RESID 4 (C): -2.552 -1.256 ----- -5.162 ----- -0.561 RESID 5 (G): -1.430 ----- ----- -2.531 ----- -1.848 RESID 6 (Q): -5.764 0.040 ----- 0.334 ----- 0.272 RESID 7 (T): -4.400 0.136 ----- -1.199 ----- -0.037 RESID 8 (G): 0.721 ----- ----- 0.545 ----- 0.361 RESID 9 (A): -0.555 -0.010 ----- 0.817 ----- 0.103 RESID 10 (E): 1.666 0.014 ----- 0.025 ----- -0.810 RESID 11 (C): -1.405 0.420 ----- ----- ----- 0.794 RESID 12 (Y): 1.056 -0.085 ----- ----- ----- 0.574 RESID 13 (S): 0.135 0.321 ----- 1.416 ----- 0.333 RESID 14 (W): -1.078 -0.358 ----- ----- ----- 0.535 RESID 15 (C): 3.089 0.048 ----- -0.906 ----- 0.056 RESID 16 (I): -0.248 -0.146 ----- -0.839 ----- 0.755 RESID 17 (K): 1.162 0.128 ----- -0.422 ----- -0.504 RESID 18 (Q): 1.393 -0.007 ----- ----- ----- -0.123 RESID 19 (D): 5.173 0.020 ----- ----- ----- 0.090 RESID 20 (L): 2.289 0.186 ----- ----- ----- -1.682 RESID 21 (S): 5.989 -0.227 ----- ----- ----- 0.734 RESID 22 (K): -1.260 -0.049 ----- ----- ----- -0.132 RESID 23 (D): 0.349 -0.248 ----- -0.001 ----- -0.107 RESID 24 (W): 1.253 -0.288 ----- -1.084 ----- -0.551 RESID 25 (C): -0.979 1.899 ----- ----- ----- 1.788 RESID 26 (C): 1.973 0.404 ----- -4.002 ----- 0.896 RESID 27 (D): 2.024 -0.296 ----- 0.892 ----- -0.115 RESID 28 (F): 1.186 -0.157 ----- -1.099 ----- 0.722 RESID 29 (V): -0.162 -0.596 ----- -0.667 ----- -0.298 RESID 30 (K): 0.869 0.142 ----- ----- ----- -0.405 RESID 31 (D): 2.223 0.046 ----- 0.072 ----- 1.102 RESID 32 (I): -0.123 0.179 ----- 2.404 ----- 0.109 RESID 33 (R): -3.472 -0.043 ----- -0.414 ----- -0.022 RESID 34 (M): 0.025 -0.067 ----- 1.258 ----- 0.009 RESID 35 (N): -1.925 0.130 ----- 0.397 ----- -0.114 RESID 37 (P): ----- -0.189 ----- -1.168 ----- ----- RESID 38 (A): -10.916 -0.237 ----- 0.829 ----- 0.449 RESID 39 (D): -4.906 -0.339 ----- ----- ----- 0.419 RESID 40 (K): -0.752 0.016 ----- 0.444 ----- -0.808 RESID 41 (C): 2.866 0.400 ----- -5.358 ----- -0.176 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 37 Average Difference: 0.069 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 41 Average Difference: -0.004 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.902 ppm Count: 27 Average Difference: 0.585 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 37 Average Difference: -0.082 +/- 0.724 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.731 -0.361 RESID 2 (P): CA 62.800 62.800 62.837 -0.037 RESID 3 (Y): N 120.600 120.600 124.483 -3.883 RESID 3 (Y): HA 4.310 4.310 4.171 0.139 RESID 3 (Y): H 8.160 8.160 8.329 -0.169 RESID 4 (C): N 119.100 119.100 115.220 3.880 RESID 4 (C): HA 3.330 3.330 4.274 -0.944 RESID 4 (C): CA 53.500 53.500 59.597 -6.097 RESID 4 (C): H 7.700 7.700 8.212 -0.512 RESID 5 (G): N 107.900 107.900 108.150 -0.250 RESID 5 (G): CA 43.700 43.700 45.016 -1.316 RESID 5 (G): H 5.930 5.930 7.859 -1.929 RESID 6 (Q): N 114.200 114.200 120.854 -6.654 RESID 6 (Q): HA 4.420 4.420 4.572 -0.152 RESID 6 (Q): CA 56.200 56.200 55.864 0.336 RESID 6 (Q): H 8.710 8.710 8.734 -0.024 RESID 7 (T): N 106.600 106.600 108.245 -1.645 RESID 7 (T): HA 4.780 4.780 4.824 -0.044 RESID 7 (T): CA 58.700 58.700 60.315 -1.615 RESID 7 (T): H 7.300 7.300 7.334 -0.034 RESID 8 (G): N 110.400 110.400 107.588 2.812 RESID 8 (G): CA 48.000 48.000 46.391 1.609 RESID 8 (G): H 9.260 9.260 8.933 0.327 RESID 9 (A): N 123.400 123.400 124.808 -1.408 RESID 9 (A): HA 4.090 4.090 4.196 -0.106 RESID 9 (A): CA 55.600 55.600 55.260 0.340 RESID 9 (A): H 8.490 8.490 8.328 0.162 RESID 10 (E): N 119.500 119.500 117.404 2.096 RESID 10 (E): HA 4.230 4.230 4.127 0.103 RESID 10 (E): CA 59.300 59.300 59.028 0.272 RESID 10 (E): H 7.790 7.790 8.006 -0.216 RESID 11 (C): N 118.300 118.300 119.472 -1.172 RESID 11 (C): HA 4.850 4.850 4.301 0.548 RESID 11 (C): H 8.460 8.460 7.687 0.773 RESID 12 (Y): N 121.800 121.800 120.161 1.639 RESID 12 (Y): HA 4.020 4.020 4.435 -0.415 RESID 12 (Y): H 8.860 8.860 8.716 0.144 RESID 13 (S): N 114.500 114.500 115.861 -1.361 RESID 13 (S): HA 4.130 4.130 4.296 -0.166 RESID 13 (S): CA 62.600 62.600 62.082 0.518 RESID 13 (S): H 7.910 7.910 7.804 0.106 RESID 14 (W): N 122.400 122.400 124.318 -1.918 RESID 14 (W): HA 4.020 4.020 4.248 -0.228 RESID 14 (W): H 8.680 8.680 7.741 0.939 RESID 15 (C): N 120.500 120.500 114.955 5.545 RESID 15 (C): HA 3.530 3.530 3.772 -0.242 RESID 15 (C): CA 60.500 60.500 61.967 -1.467 RESID 15 (C): H 8.120 8.120 8.266 -0.146 RESID 16 (I): N 120.300 120.300 120.806 -0.506 RESID 16 (I): HA 3.930 3.930 3.925 0.005 RESID 16 (I): CA 61.700 61.700 62.059 -0.359 RESID 16 (I): H 8.250 8.250 7.566 0.684 RESID 17 (K): N 121.700 121.700 121.221 0.479 RESID 17 (K): HA 4.100 4.100 3.833 0.267 RESID 17 (K): CA 58.100 58.100 59.271 -1.171 RESID 17 (K): H 7.800 7.800 8.548 -0.748 RESID 18 (Q): N 117.600 117.600 116.533 1.067 RESID 18 (Q): HA 4.030 4.030 3.753 0.277 RESID 18 (Q): H 7.240 7.240 7.559 -0.319 RESID 19 (D): N 121.800 121.800 117.004 4.796 RESID 19 (D): HA 4.320 4.320 4.301 0.019 RESID 19 (D): H 8.050 8.050 8.219 -0.169 RESID 20 (L): N 119.400 119.400 119.087 0.313 RESID 20 (L): HA 4.300 4.300 4.192 0.108 RESID 20 (L): H 6.430 6.430 8.065 -1.635 RESID 21 (S): N 115.500 115.500 109.952 5.548 RESID 21 (S): HA 4.290 4.290 4.519 -0.229 RESID 21 (S): H 8.260 8.260 7.602 0.658 RESID 22 (K): N 122.700 122.700 124.242 -1.542 RESID 22 (K): HA 4.020 4.020 3.976 0.044 RESID 22 (K): H 8.690 8.690 8.591 0.099 RESID 23 (D): N 117.000 117.000 119.570 -2.570 RESID 23 (D): HA 4.370 4.370 4.566 -0.197 RESID 23 (D): CA 55.300 55.300 56.669 -1.369 RESID 23 (D): H 8.260 8.260 8.302 -0.042 RESID 24 (W): N 122.400 122.400 121.019 1.381 RESID 24 (W): HA 4.240 4.240 4.250 -0.010 RESID 24 (W): CA 59.300 59.300 60.707 -1.407 RESID 24 (W): H 7.910 7.910 7.925 -0.015 RESID 25 (C): N 117.800 117.800 117.502 0.298 RESID 25 (C): HA 4.890 4.890 4.536 0.354 RESID 25 (C): H 9.110 9.110 7.898 1.212 RESID 26 (C): N 120.700 120.700 121.281 -0.581 RESID 26 (C): HA 4.530 4.530 4.234 0.296 RESID 26 (C): CA 58.900 58.900 63.476 -4.576 RESID 26 (C): H 8.940 8.940 8.158 0.782 RESID 27 (D): N 120.700 120.700 117.935 2.765 RESID 27 (D): HA 4.330 4.330 4.539 -0.209 RESID 27 (D): CA 57.100 57.100 56.346 0.754 RESID 27 (D): H 7.400 7.400 8.136 -0.736 RESID 28 (F): N 123.100 123.100 121.921 1.179 RESID 28 (F): HA 4.070 4.070 4.136 -0.066 RESID 28 (F): CA 60.200 60.200 60.496 -0.296 RESID 28 (F): H 8.590 8.590 7.806 0.784 RESID 29 (V): N 116.200 116.200 119.512 -3.312 RESID 29 (V): HA 3.120 3.120 2.938 0.182 RESID 29 (V): CA 66.100 66.100 66.172 -0.072 RESID 29 (V): H 7.760 7.760 7.657 0.103 RESID 30 (K): N 117.300 117.300 118.069 -0.769 RESID 30 (K): HA 4.260 4.260 3.914 0.346 RESID 30 (K): H 7.280 7.280 7.628 -0.348 RESID 31 (D): N 122.600 122.600 118.403 4.197 RESID 31 (D): HA 4.410 4.410 4.484 -0.074 RESID 31 (D): CA 56.800 56.800 55.999 0.801 RESID 31 (D): H 8.510 8.510 7.532 0.978 RESID 32 (I): N 112.500 112.500 115.379 -2.879 RESID 32 (I): HA 4.310 4.310 4.138 0.172 RESID 32 (I): CA 62.800 62.800 60.086 2.714 RESID 32 (I): H 7.320 7.320 7.487 -0.167 RESID 33 (R): N 114.200 114.200 120.451 -6.251 RESID 33 (R): HA 3.870 3.870 3.930 -0.060 RESID 33 (R): CA 56.600 56.600 57.159 -0.559 RESID 33 (R): H 7.880 7.880 7.424 0.456 RESID 34 (M): N 117.100 117.100 120.847 -3.747 RESID 34 (M): HA 4.640 4.640 4.619 0.021 RESID 34 (M): CA 54.300 54.300 54.280 0.020 RESID 34 (M): H 7.570 7.570 8.151 -0.581 RESID 35 (N): N 118.000 118.000 120.722 -2.722 RESID 35 (N): HA 5.170 5.170 5.157 0.013 RESID 35 (N): CA 50.400 50.400 50.941 -0.541 RESID 35 (N): H 8.390 8.390 8.397 -0.007 RESID 37 (P): HA 4.320 4.320 4.524 -0.204 RESID 37 (P): CA 61.200 61.200 61.775 -0.575 RESID 38 (A): N 114.400 114.400 122.283 -7.883 RESID 38 (A): HA 3.990 3.990 4.283 -0.293 RESID 38 (A): CA 54.400 54.400 52.406 1.994 RESID 38 (A): H 8.770 8.770 8.320 0.450 RESID 39 (D): N 112.400 112.400 116.896 -4.496 RESID 39 (D): HA 4.310 4.310 4.570 -0.260 RESID 39 (D): H 8.710 8.710 7.954 0.756 RESID 40 (K): N 117.000 117.000 119.416 -2.416 RESID 40 (K): HA 4.370 4.370 4.292 0.078 RESID 40 (K): CA 57.000 57.000 55.914 1.086 RESID 40 (K): H 6.990 6.990 7.477 -0.487 RESID 41 (C): N 121.600 121.600 120.237 1.363 RESID 41 (C): HA 5.180 5.180 4.888 0.292 RESID 41 (C): CA 50.900 50.900 56.519 -5.619 RESID 41 (C): H 7.520 7.520 8.050 -0.530 N HA C CA CB H RESID 3 (Y): -3.883 0.139 ----- ----- ----- -0.169 RESID 4 (C): 3.880 -0.944 ----- -6.097 ----- -0.512 RESID 5 (G): -0.250 ----- ----- -1.316 ----- -1.929 RESID 6 (Q): -6.654 -0.152 ----- 0.336 ----- -0.024 RESID 7 (T): -1.645 -0.044 ----- -1.615 ----- -0.034 RESID 8 (G): 2.812 ----- ----- 1.609 ----- 0.327 RESID 9 (A): -1.408 -0.106 ----- 0.340 ----- 0.162 RESID 10 (E): 2.096 0.103 ----- 0.272 ----- -0.216 RESID 11 (C): -1.172 0.548 ----- ----- ----- 0.773 RESID 12 (Y): 1.639 -0.415 ----- ----- ----- 0.144 RESID 13 (S): -1.361 -0.166 ----- 0.518 ----- 0.106 RESID 14 (W): -1.918 -0.228 ----- ----- ----- 0.939 RESID 15 (C): 5.545 -0.242 ----- -1.467 ----- -0.146 RESID 16 (I): -0.506 0.005 ----- -0.359 ----- 0.684 RESID 17 (K): 0.479 0.267 ----- -1.171 ----- -0.748 RESID 18 (Q): 1.067 0.277 ----- ----- ----- -0.319 RESID 19 (D): 4.796 0.019 ----- ----- ----- -0.169 RESID 20 (L): 0.313 0.108 ----- ----- ----- -1.635 RESID 21 (S): 5.548 -0.229 ----- ----- ----- 0.658 RESID 22 (K): -1.542 0.044 ----- ----- ----- 0.099 RESID 23 (D): -2.570 -0.197 ----- -1.369 ----- -0.042 RESID 24 (W): 1.381 -0.010 ----- -1.407 ----- -0.015 RESID 25 (C): 0.298 0.354 ----- ----- ----- 1.212 RESID 26 (C): -0.581 0.296 ----- -4.576 ----- 0.782 RESID 27 (D): 2.765 -0.209 ----- 0.754 ----- -0.736 RESID 28 (F): 1.179 -0.066 ----- -0.296 ----- 0.784 RESID 29 (V): -3.312 0.182 ----- -0.072 ----- 0.103 RESID 30 (K): -0.769 0.346 ----- ----- ----- -0.348 RESID 31 (D): 4.197 -0.074 ----- 0.801 ----- 0.978 RESID 32 (I): -2.879 0.172 ----- 2.714 ----- -0.167 RESID 33 (R): -6.251 -0.060 ----- -0.559 ----- 0.456 RESID 34 (M): -3.747 0.021 ----- 0.020 ----- -0.581 RESID 35 (N): -2.722 0.013 ----- -0.541 ----- -0.007 RESID 37 (P): ----- -0.204 ----- -0.575 ----- ----- RESID 38 (A): -7.883 -0.293 ----- 1.994 ----- 0.450 RESID 39 (D): -4.496 -0.260 ----- ----- ----- 0.756 RESID 40 (K): -2.416 0.078 ----- 1.086 ----- -0.487 RESID 41 (C): 1.363 0.292 ----- -5.619 ----- -0.530 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 37 Average Difference: 0.503 +/- 3.276 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 41 Average Difference: 0.022 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.103 ppm Count: 27 Average Difference: 0.616 +/- 2.050 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 37 Average Difference: -0.016 +/- 0.670 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.370 4.370 4.696 -0.326 RESID 2 (P): CA 62.800 62.800 63.105 -0.305 RESID 3 (Y): N 120.600 120.600 119.990 0.610 RESID 3 (Y): HA 4.310 4.310 4.486 -0.176 RESID 3 (Y): H 8.160 8.160 7.911 0.249 RESID 4 (C): N 119.100 119.100 126.099 -6.999 RESID 4 (C): HA 3.330 3.330 4.800 -1.470 RESID 4 (C): CA 53.500 53.500 57.835 -4.335 RESID 4 (C): H 7.700 7.700 8.625 -0.925 RESID 5 (G): N 107.900 107.900 108.342 -0.442 RESID 5 (G): CA 43.700 43.700 46.273 -2.574 RESID 5 (G): H 5.930 5.930 8.287 -2.357 RESID 6 (Q): N 114.200 114.200 115.792 -1.592 RESID 6 (Q): HA 4.420 4.420 3.829 0.591 RESID 6 (Q): CA 56.200 56.200 57.293 -1.093 RESID 6 (Q): H 8.710 8.710 8.541 0.169 RESID 7 (T): N 106.600 106.600 107.003 -0.403 RESID 7 (T): HA 4.780 4.780 4.728 0.052 RESID 7 (T): CA 58.700 58.700 59.690 -0.990 RESID 7 (T): H 7.300 7.300 7.948 -0.648 RESID 8 (G): N 110.400 110.400 108.980 1.420 RESID 8 (G): CA 48.000 48.000 46.654 1.346 RESID 8 (G): H 9.260 9.260 8.690 0.570 RESID 9 (A): N 123.400 123.400 123.358 0.042 RESID 9 (A): HA 4.090 4.090 4.214 -0.124 RESID 9 (A): CA 55.600 55.600 54.779 0.821 RESID 9 (A): H 8.490 8.490 8.453 0.037 RESID 10 (E): N 119.500 119.500 116.216 3.284 RESID 10 (E): HA 4.230 4.230 4.378 -0.148 RESID 10 (E): CA 59.300 59.300 58.268 1.032 RESID 10 (E): H 7.790 7.790 7.851 -0.061 RESID 11 (C): N 118.300 118.300 119.339 -1.039 RESID 11 (C): HA 4.850 4.850 4.642 0.208 RESID 11 (C): H 8.460 8.460 7.565 0.895 RESID 12 (Y): N 121.800 121.800 121.532 0.268 RESID 12 (Y): HA 4.020 4.020 4.210 -0.190 RESID 12 (Y): H 8.860 8.860 8.920 -0.060 RESID 13 (S): N 114.500 114.500 114.696 -0.196 RESID 13 (S): HA 4.130 4.130 3.579 0.551 RESID 13 (S): CA 62.600 62.600 60.958 1.642 RESID 13 (S): H 7.910 7.910 7.564 0.346 RESID 14 (W): N 122.400 122.400 123.274 -0.874 RESID 14 (W): HA 4.020 4.020 4.501 -0.481 RESID 14 (W): H 8.680 8.680 8.295 0.385 RESID 15 (C): N 120.500 120.500 117.736 2.764 RESID 15 (C): HA 3.530 3.530 3.350 0.180 RESID 15 (C): CA 60.500 60.500 60.347 0.153 RESID 15 (C): H 8.120 8.120 8.209 -0.089 RESID 16 (I): N 120.300 120.300 122.527 -2.227 RESID 16 (I): HA 3.930 3.930 3.950 -0.020 RESID 16 (I): CA 61.700 61.700 62.676 -0.976 RESID 16 (I): H 8.250 8.250 7.526 0.724 RESID 17 (K): N 121.700 121.700 120.558 1.142 RESID 17 (K): HA 4.100 4.100 4.001 0.099 RESID 17 (K): CA 58.100 58.100 58.512 -0.412 RESID 17 (K): H 7.800 7.800 8.494 -0.694 RESID 18 (Q): N 117.600 117.600 118.984 -1.384 RESID 18 (Q): HA 4.030 4.030 3.997 0.033 RESID 18 (Q): H 7.240 7.240 7.502 -0.262 RESID 19 (D): N 121.800 121.800 114.085 7.715 RESID 19 (D): HA 4.320 4.320 4.258 0.062 RESID 19 (D): H 8.050 8.050 8.089 -0.039 RESID 20 (L): N 119.400 119.400 118.578 0.822 RESID 20 (L): HA 4.300 4.300 4.242 0.058 RESID 20 (L): H 6.430 6.430 8.565 -2.135 RESID 21 (S): N 115.500 115.500 109.148 6.352 RESID 21 (S): HA 4.290 4.290 4.508 -0.218 RESID 21 (S): H 8.260 8.260 7.700 0.560 RESID 22 (K): N 122.700 122.700 121.678 1.022 RESID 22 (K): HA 4.020 4.020 4.005 0.015 RESID 22 (K): H 8.690 8.690 8.778 -0.088 RESID 23 (D): N 117.000 117.000 118.968 -1.968 RESID 23 (D): HA 4.370 4.370 4.523 -0.153 RESID 23 (D): CA 55.300 55.300 56.805 -1.505 RESID 23 (D): H 8.260 8.260 8.456 -0.196 RESID 24 (W): N 122.400 122.400 121.922 0.478 RESID 24 (W): HA 4.240 4.240 4.288 -0.048 RESID 24 (W): CA 59.300 59.300 60.272 -0.972 RESID 24 (W): H 7.910 7.910 8.303 -0.393 RESID 25 (C): N 117.800 117.800 117.822 -0.022 RESID 25 (C): HA 4.890 4.890 3.697 1.193 RESID 25 (C): H 9.110 9.110 7.748 1.362 RESID 26 (C): N 120.700 120.700 120.677 0.023 RESID 26 (C): HA 4.530 4.530 3.936 0.594 RESID 26 (C): CA 58.900 58.900 62.749 -3.849 RESID 26 (C): H 8.940 8.940 8.073 0.867 RESID 27 (D): N 120.700 120.700 119.538 1.162 RESID 27 (D): HA 4.330 4.330 4.534 -0.204 RESID 27 (D): CA 57.100 57.100 56.679 0.421 RESID 27 (D): H 7.400 7.400 7.680 -0.280 RESID 28 (F): N 123.100 123.100 121.572 1.528 RESID 28 (F): HA 4.070 4.070 4.126 -0.056 RESID 28 (F): CA 60.200 60.200 60.751 -0.551 RESID 28 (F): H 8.590 8.590 7.209 1.381 RESID 29 (V): N 116.200 116.200 119.838 -3.638 RESID 29 (V): HA 3.120 3.120 2.946 0.174 RESID 29 (V): CA 66.100 66.100 65.332 0.769 RESID 29 (V): H 7.760 7.760 7.633 0.127 RESID 30 (K): N 117.300 117.300 117.626 -0.326 RESID 30 (K): HA 4.260 4.260 3.952 0.308 RESID 30 (K): H 7.280 7.280 7.548 -0.268 RESID 31 (D): N 122.600 122.600 118.850 3.750 RESID 31 (D): HA 4.410 4.410 4.552 -0.142 RESID 31 (D): CA 56.800 56.800 56.016 0.784 RESID 31 (D): H 8.510 8.510 8.054 0.456 RESID 32 (I): N 112.500 112.500 116.755 -4.255 RESID 32 (I): HA 4.310 4.310 4.198 0.112 RESID 32 (I): CA 62.800 62.800 60.493 2.307 RESID 32 (I): H 7.320 7.320 7.092 0.228 RESID 33 (R): N 114.200 114.200 116.435 -2.235 RESID 33 (R): HA 3.870 3.870 3.860 0.010 RESID 33 (R): CA 56.600 56.600 57.252 -0.652 RESID 33 (R): H 7.880 7.880 7.504 0.376 RESID 34 (M): N 117.100 117.100 117.084 0.016 RESID 34 (M): HA 4.640 4.640 4.357 0.283 RESID 34 (M): CA 54.300 54.300 55.519 -1.219 RESID 34 (M): H 7.570 7.570 7.507 0.063 RESID 35 (N): N 118.000 118.000 119.451 -1.451 RESID 35 (N): HA 5.170 5.170 4.986 0.184 RESID 35 (N): CA 50.400 50.400 50.978 -0.578 RESID 35 (N): H 8.390 8.390 8.403 -0.013 RESID 37 (P): HA 4.320 4.320 4.503 -0.183 RESID 37 (P): CA 61.200 61.200 62.218 -1.018 RESID 38 (A): N 114.400 114.400 128.140 -13.740 RESID 38 (A): HA 3.990 3.990 4.038 -0.048 RESID 38 (A): CA 54.400 54.400 53.919 0.481 RESID 38 (A): H 8.770 8.770 8.636 0.134 RESID 39 (D): N 112.400 112.400 117.093 -4.693 RESID 39 (D): HA 4.310 4.310 4.572 -0.262 RESID 39 (D): H 8.710 8.710 8.313 0.397 RESID 40 (K): N 117.000 117.000 117.937 -0.937 RESID 40 (K): HA 4.370 4.370 4.418 -0.048 RESID 40 (K): CA 57.000 57.000 57.019 -0.019 RESID 40 (K): H 6.990 6.990 7.519 -0.529 RESID 41 (C): N 121.600 121.600 120.745 0.855 RESID 41 (C): HA 5.180 5.180 4.951 0.229 RESID 41 (C): CA 50.900 50.900 56.963 -6.063 RESID 41 (C): H 7.520 7.520 7.881 -0.361 N HA C CA CB H RESID 3 (Y): 0.610 -0.176 ----- ----- ----- 0.249 RESID 4 (C): -6.999 -1.470 ----- -4.335 ----- -0.925 RESID 5 (G): -0.442 ----- ----- -2.574 ----- -2.357 RESID 6 (Q): -1.592 0.591 ----- -1.093 ----- 0.169 RESID 7 (T): -0.403 0.052 ----- -0.990 ----- -0.648 RESID 8 (G): 1.420 ----- ----- 1.346 ----- 0.570 RESID 9 (A): 0.042 -0.124 ----- 0.821 ----- 0.037 RESID 10 (E): 3.284 -0.148 ----- 1.032 ----- -0.061 RESID 11 (C): -1.039 0.208 ----- ----- ----- 0.895 RESID 12 (Y): 0.268 -0.190 ----- ----- ----- -0.060 RESID 13 (S): -0.196 0.551 ----- 1.642 ----- 0.346 RESID 14 (W): -0.874 -0.481 ----- ----- ----- 0.385 RESID 15 (C): 2.764 0.180 ----- 0.153 ----- -0.089 RESID 16 (I): -2.227 -0.020 ----- -0.976 ----- 0.724 RESID 17 (K): 1.142 0.099 ----- -0.412 ----- -0.694 RESID 18 (Q): -1.384 0.033 ----- ----- ----- -0.262 RESID 19 (D): 7.715 0.062 ----- ----- ----- -0.039 RESID 20 (L): 0.822 0.058 ----- ----- ----- -2.135 RESID 21 (S): 6.352 -0.218 ----- ----- ----- 0.560 RESID 22 (K): 1.022 0.015 ----- ----- ----- -0.088 RESID 23 (D): -1.968 -0.153 ----- -1.505 ----- -0.196 RESID 24 (W): 0.478 -0.048 ----- -0.972 ----- -0.393 RESID 25 (C): -0.022 1.193 ----- ----- ----- 1.362 RESID 26 (C): 0.023 0.594 ----- -3.849 ----- 0.867 RESID 27 (D): 1.162 -0.204 ----- 0.421 ----- -0.280 RESID 28 (F): 1.528 -0.056 ----- -0.551 ----- 1.381 RESID 29 (V): -3.638 0.174 ----- 0.769 ----- 0.127 RESID 30 (K): -0.326 0.308 ----- ----- ----- -0.268 RESID 31 (D): 3.750 -0.142 ----- 0.784 ----- 0.456 RESID 32 (I): -4.255 0.112 ----- 2.307 ----- 0.228 RESID 33 (R): -2.235 0.010 ----- -0.652 ----- 0.376 RESID 34 (M): 0.016 0.283 ----- -1.219 ----- 0.063 RESID 35 (N): -1.451 0.184 ----- -0.578 ----- -0.013 RESID 37 (P): ----- -0.183 ----- -1.018 ----- ----- RESID 38 (A): -13.740 -0.048 ----- 0.481 ----- 0.134 RESID 39 (D): -4.693 -0.262 ----- ----- ----- 0.397 RESID 40 (K): -0.937 -0.048 ----- -0.019 ----- -0.529 RESID 41 (C): 0.855 0.229 ----- -6.063 ----- -0.361 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 37 Average Difference: 0.410 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 41 Average Difference: -0.030 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 27 Average Difference: 0.643 +/- 1.852 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 37 Average Difference: 0.002 +/- 0.748 ppm