For BMRB entry 19115: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 118.125 2.775 RESID 5 (K): C 176.700 176.700 177.468 -0.768 RESID 5 (K): CA 58.780 58.780 59.198 -0.418 RESID 6 (T): N 121.660 121.660 112.211 9.449 RESID 6 (T): C 173.630 173.630 176.482 -2.852 RESID 6 (T): CA 65.620 65.620 64.037 1.583 RESID 7 (L): N 124.020 124.020 124.194 -0.174 RESID 7 (L): C 176.320 176.320 177.879 -1.559 RESID 7 (L): CA 56.090 56.090 58.175 -2.085 RESID 8 (L): N 122.080 122.080 117.645 4.435 RESID 8 (L): C 175.820 175.820 178.469 -2.649 RESID 8 (L): CA 56.180 56.180 56.194 -0.014 RESID 9 (R): N 120.750 120.750 120.275 0.475 RESID 9 (R): C 176.260 176.260 177.705 -1.445 RESID 9 (R): CA 56.590 56.590 58.717 -2.127 RESID 10 (V): N 119.300 119.300 119.705 -0.405 RESID 10 (V): C 175.990 175.990 177.853 -1.863 RESID 10 (V): CA 64.090 64.090 66.612 -2.522 RESID 11 (S): N 120.480 120.480 115.784 4.696 RESID 11 (S): C 174.790 174.790 176.806 -2.016 RESID 11 (S): CA 61.550 61.550 61.700 -0.150 RESID 12 (I): N 125.380 125.380 121.864 3.516 RESID 12 (I): C 176.980 176.980 178.123 -1.143 RESID 12 (I): CA 63.850 63.850 64.814 -0.964 RESID 13 (I): N 122.450 122.450 116.817 5.633 RESID 13 (I): C 175.220 175.220 178.046 -2.826 RESID 13 (I): CA 63.910 63.910 63.888 0.022 RESID 15 (T): N 120.570 120.570 118.387 2.183 RESID 15 (T): C 174.670 174.670 176.809 -2.139 RESID 15 (T): CA 66.150 66.150 66.644 -0.494 RESID 16 (T): N 120.300 120.300 119.599 0.701 RESID 16 (T): C 173.330 173.330 176.201 -2.871 RESID 16 (T): CA 65.950 65.950 66.884 -0.934 RESID 17 (L): N 123.250 123.250 121.603 1.647 RESID 17 (L): C 175.940 175.940 178.650 -2.710 RESID 17 (L): CA 56.290 56.290 58.107 -1.817 RESID 18 (V): N 120.680 120.680 119.140 1.540 RESID 18 (V): C 176.240 176.240 177.745 -1.505 RESID 18 (V): CA 64.840 64.840 66.406 -1.566 RESID 19 (A): N 120.350 120.350 122.186 -1.836 RESID 19 (A): C 177.010 177.010 179.352 -2.342 RESID 19 (A): CA 53.880 53.880 54.992 -1.112 RESID 20 (L): N 119.220 119.220 118.684 0.536 RESID 20 (L): C 177.090 177.090 179.722 -2.632 RESID 20 (L): CA 55.890 55.890 57.423 -1.533 RESID 21 (S): N 116.930 116.930 115.458 1.472 RESID 21 (S): C 172.150 172.150 177.009 -4.859 RESID 21 (S): CA 57.960 57.960 61.135 -3.175 RESID 22 (S): N 121.910 121.910 116.993 4.917 RESID 22 (S): C 172.440 172.440 174.545 -2.105 RESID 22 (S): CA 59.270 59.270 60.372 -1.102 RESID 23 (F): N 120.760 120.760 117.230 3.530 RESID 23 (F): C 175.110 175.110 177.017 -1.907 RESID 23 (F): CA 56.220 56.220 58.578 -2.357 RESID 24 (T): N 119.530 119.530 118.048 1.482 RESID 24 (T): C 174.140 174.140 173.532 0.608 RESID 24 (T): CA 63.380 63.380 68.939 -5.559 RESID 26 (V): N 120.730 120.730 118.299 2.431 RESID 26 (V): C 175.440 175.440 177.860 -2.420 RESID 26 (V): CA 65.460 65.460 66.072 -0.612 RESID 27 (L): N 120.380 120.380 119.326 1.054 RESID 27 (L): C 177.360 177.360 179.338 -1.978 RESID 27 (L): CA 56.180 56.180 58.172 -1.992 RESID 28 (V): N 120.420 120.420 119.321 1.099 RESID 28 (V): C 174.360 174.360 178.173 -3.813 RESID 28 (V): CA 66.370 66.370 66.515 -0.145 RESID 29 (I): N 121.960 121.960 120.075 1.885 RESID 29 (I): C 176.320 176.320 177.956 -1.636 RESID 29 (I): CA 63.700 63.700 65.466 -1.766 RESID 30 (L): N 122.400 122.400 120.936 1.464 RESID 30 (L): C 175.820 175.820 178.755 -2.935 RESID 30 (L): CA 56.790 56.790 58.076 -1.286 RESID 31 (L): N 118.640 118.640 118.526 0.114 RESID 31 (L): C 177.530 177.530 178.830 -1.300 RESID 31 (L): CA 56.700 56.700 57.871 -1.171 RESID 33 (V): N 123.000 123.000 123.551 -0.551 RESID 33 (V): C 174.230 174.230 178.247 -4.017 RESID 33 (V): CA 65.950 65.950 66.144 -0.194 RESID 34 (V): N 123.380 123.380 119.257 4.123 RESID 34 (V): C 176.160 176.160 177.659 -1.499 RESID 34 (V): CA 65.160 65.160 65.105 0.055 RESID 36 (L): N 121.010 121.010 121.594 -0.584 RESID 36 (L): C 177.200 177.200 178.026 -0.826 RESID 36 (L): CA 55.890 55.890 57.186 -1.296 RESID 37 (S): N 119.220 119.220 114.394 4.826 RESID 37 (S): C 174.230 174.230 176.269 -2.039 RESID 37 (S): CA 59.900 59.900 62.220 -2.320 RESID 38 (A): N 125.190 125.190 124.161 1.029 RESID 38 (A): C 178.020 178.020 178.752 -0.732 RESID 38 (A): CA 53.060 53.060 54.782 -1.722 RESID 39 (L): N 118.060 118.060 119.698 -1.638 RESID 39 (L): C 174.840 174.840 179.491 -4.651 RESID 39 (L): CA 55.150 55.150 57.331 -2.181 RESID 40 (T): N 104.520 104.520 111.960 -7.440 RESID 40 (T): C 171.370 171.370 175.325 -3.955 RESID 40 (T): CA 59.980 59.980 63.240 -3.260 RESID 42 (Y): N 120.780 120.780 120.308 0.472 RESID 42 (Y): C 172.920 172.920 176.947 -4.027 RESID 42 (Y): CA 57.310 57.310 56.711 0.599 RESID 43 (L): N 123.030 123.030 120.951 2.079 RESID 43 (L): C 174.780 174.780 178.473 -3.693 RESID 43 (L): CA 56.500 56.500 58.291 -1.791 RESID 44 (D): N 121.320 121.320 118.545 2.775 RESID 44 (D): C 174.780 174.780 178.016 -3.236 RESID 44 (D): CA 56.500 56.500 56.473 0.027 RESID 45 (Y): N 120.640 120.640 121.884 -1.244 RESID 45 (Y): C 174.010 174.010 174.949 -0.939 RESID 45 (Y): CA 59.780 59.780 58.115 1.665 RESID 46 (V): N 120.490 120.490 118.495 1.995 RESID 46 (V): C 173.030 173.030 175.591 -2.561 RESID 46 (V): CA 60.050 60.050 62.651 -2.602 RESID 47 (L): N 120.990 120.990 120.862 0.128 RESID 47 (L): C 176.320 176.320 178.204 -1.884 RESID 47 (L): CA 56.700 56.700 57.445 -0.745 RESID 48 (L): N 122.020 122.020 120.490 1.530 RESID 48 (L): C 174.670 174.670 176.366 -1.696 RESID 48 (L): CA 57.800 57.800 59.934 -2.134 RESID 50 (A): N 119.130 119.130 121.359 -2.229 RESID 50 (A): C 177.690 177.690 179.679 -1.989 RESID 50 (A): CA 54.680 54.680 54.559 0.121 RESID 51 (L): N 122.780 122.780 119.960 2.820 RESID 51 (L): C 176.650 176.650 178.045 -1.395 RESID 51 (L): CA 57.570 57.570 57.350 0.220 RESID 52 (A): N 123.870 123.870 122.359 1.511 RESID 52 (A): C 178.020 178.020 179.650 -1.630 RESID 52 (A): CA 53.730 53.730 55.078 -1.348 RESID 53 (I): N 120.070 120.070 118.505 1.565 RESID 53 (I): C 176.100 176.100 177.760 -1.660 RESID 53 (I): CA 63.300 63.300 65.256 -1.956 RESID 54 (F): N 117.590 117.590 120.762 -3.172 RESID 54 (F): C 175.960 175.960 177.024 -1.064 RESID 54 (F): CA 60.210 60.210 61.298 -1.088 RESID 55 (I): N 121.880 121.880 118.425 3.455 RESID 55 (I): C 176.870 176.870 178.294 -1.424 RESID 55 (I): CA 64.700 64.700 64.300 0.400 RESID 57 (L): N 121.970 121.970 122.105 -0.135 RESID 57 (L): C 176.050 176.050 178.148 -2.098 RESID 57 (L): CA 56.250 56.250 57.754 -1.504 RESID 58 (T): N 121.370 121.370 113.149 8.221 RESID 58 (T): C 173.460 173.460 176.750 -3.290 RESID 58 (T): CA 66.340 66.340 65.530 0.810 RESID 59 (I): N 122.490 122.490 121.608 0.882 RESID 59 (I): C 175.990 175.990 178.273 -2.283 RESID 59 (I): CA 63.400 63.400 64.093 -0.693 RESID 60 (Y): N 120.950 120.950 118.754 2.196 RESID 60 (Y): C 174.890 174.890 178.338 -3.448 RESID 60 (Y): CA 60.000 60.000 59.352 0.648 RESID 61 (A): N 119.910 119.910 122.807 -2.897 RESID 61 (A): C 178.130 178.130 179.344 -1.214 RESID 61 (A): CA 54.640 54.640 54.815 -0.175 RESID 62 (I): N 122.480 122.480 118.578 3.902 RESID 62 (I): C 176.210 176.210 177.238 -1.028 RESID 62 (I): CA 64.200 64.200 63.625 0.575 RESID 63 (Q): N 118.550 118.550 118.558 -0.008 RESID 63 (Q): C 176.980 176.980 178.456 -1.476 RESID 63 (Q): CA 55.740 55.740 59.281 -3.541 RESID 64 (R): N 120.750 120.750 118.335 2.415 RESID 64 (R): C 176.370 176.370 178.274 -1.904 RESID 64 (R): CA 56.660 56.660 57.683 -1.023 RESID 65 (K): N 120.970 120.970 119.776 1.194 RESID 65 (K): C 176.760 176.760 178.502 -1.742 RESID 65 (K): CA 57.100 57.100 60.180 -3.080 RESID 66 (R): N 121.030 121.030 116.689 4.341 RESID 66 (R): C 175.880 175.880 178.710 -2.830 RESID 66 (R): CA 56.300 56.300 58.677 -2.377 RESID 67 (Q): N 122.080 122.080 119.962 2.118 RESID 67 (Q): C 174.560 174.560 178.348 -3.788 RESID 67 (Q): CA 54.940 54.940 58.794 -3.854 RESID 68 (A): N 125.730 125.730 122.562 3.168 RESID 68 (A): C 176.500 176.500 179.400 -2.900 RESID 68 (A): CA 51.180 51.180 55.491 -4.311 RESID 69 (D): N 119.350 119.350 119.196 0.154 RESID 69 (D): C 174.900 174.900 177.803 -2.903 RESID 69 (D): CA 53.150 53.150 56.410 -3.260 N HA C CA CB H RESID 6 (T): 9.449 ----- -2.852 1.583 ----- ----- RESID 7 (L): -0.174 ----- -1.559 -2.085 ----- ----- RESID 8 (L): 4.435 ----- -2.649 -0.014 ----- ----- RESID 9 (R): 0.475 ----- -1.445 -2.127 ----- ----- RESID 10 (V): -0.405 ----- -1.863 -2.522 ----- ----- RESID 11 (S): 4.696 ----- -2.016 -0.150 ----- ----- RESID 12 (I): 3.516 ----- -1.143 -0.964 ----- ----- RESID 13 (I): 5.633 ----- -2.826 0.022 ----- ----- RESID 15 (T): 2.183 ----- -2.139 -0.494 ----- ----- RESID 16 (T): 0.701 ----- -2.871 -0.934 ----- ----- RESID 17 (L): 1.647 ----- -2.710 -1.817 ----- ----- RESID 18 (V): 1.540 ----- -1.505 -1.566 ----- ----- RESID 19 (A): -1.836 ----- -2.342 -1.112 ----- ----- RESID 20 (L): 0.536 ----- -2.632 -1.533 ----- ----- RESID 21 (S): 1.472 ----- -4.859 -3.175 ----- ----- RESID 22 (S): 4.917 ----- -2.105 -1.102 ----- ----- RESID 23 (F): 3.530 ----- -1.907 -2.357 ----- ----- RESID 24 (T): 1.482 ----- 0.608 -5.559 ----- ----- RESID 26 (V): 2.431 ----- -2.420 -0.612 ----- ----- RESID 27 (L): 1.054 ----- -1.978 -1.992 ----- ----- RESID 28 (V): 1.099 ----- -3.813 -0.145 ----- ----- RESID 29 (I): 1.885 ----- -1.636 -1.766 ----- ----- RESID 30 (L): 1.464 ----- -2.935 -1.286 ----- ----- RESID 31 (L): 0.114 ----- -1.300 -1.171 ----- ----- RESID 33 (V): -0.551 ----- -4.017 -0.194 ----- ----- RESID 34 (V): 4.123 ----- -1.499 0.055 ----- ----- RESID 36 (L): -0.584 ----- -0.826 -1.296 ----- ----- RESID 37 (S): 4.826 ----- -2.039 -2.320 ----- ----- RESID 38 (A): 1.029 ----- -0.732 -1.722 ----- ----- RESID 39 (L): -1.638 ----- -4.651 -2.181 ----- ----- RESID 40 (T): -7.440 ----- -3.955 -3.260 ----- ----- RESID 42 (Y): 0.472 ----- -4.027 0.599 ----- ----- RESID 43 (L): 2.079 ----- -3.693 -1.791 ----- ----- RESID 44 (D): 2.775 ----- -3.236 0.027 ----- ----- RESID 45 (Y): -1.244 ----- -0.939 1.665 ----- ----- RESID 46 (V): 1.995 ----- -2.561 -2.602 ----- ----- RESID 47 (L): 0.128 ----- -1.884 -0.745 ----- ----- RESID 48 (L): 1.530 ----- -1.696 -2.134 ----- ----- RESID 50 (A): -2.229 ----- -1.989 0.121 ----- ----- RESID 51 (L): 2.820 ----- -1.395 0.220 ----- ----- RESID 52 (A): 1.511 ----- -1.630 -1.348 ----- ----- RESID 53 (I): 1.565 ----- -1.660 -1.956 ----- ----- RESID 54 (F): -3.172 ----- -1.064 -1.088 ----- ----- RESID 55 (I): 3.455 ----- -1.424 0.400 ----- ----- RESID 57 (L): -0.135 ----- -2.098 -1.504 ----- ----- RESID 58 (T): 8.221 ----- -3.290 0.810 ----- ----- RESID 59 (I): 0.882 ----- -2.283 -0.693 ----- ----- RESID 60 (Y): 2.196 ----- -3.448 0.648 ----- ----- RESID 61 (A): -2.897 ----- -1.214 -0.175 ----- ----- RESID 62 (I): 3.902 ----- -1.028 0.575 ----- ----- RESID 63 (Q): -0.008 ----- -1.476 -3.541 ----- ----- RESID 64 (R): 2.415 ----- -1.904 -1.023 ----- ----- RESID 65 (K): 1.194 ----- -1.742 -3.080 ----- ----- RESID 66 (R): 4.341 ----- -2.830 -2.377 ----- ----- RESID 67 (Q): 2.118 ----- -3.788 -3.854 ----- ----- RESID 68 (A): 3.168 ----- -2.900 -4.311 ----- ----- RESID 69 (D): 0.154 ----- -2.903 -3.260 ----- ----- DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 58 Average Difference: -1.580 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.470 ppm Count: 58 Average Difference: 2.233 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.927 ppm Count: 58 Average Difference: 1.287 +/- 1.446 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 115.652 5.248 RESID 5 (K): C 176.700 176.700 177.653 -0.953 RESID 5 (K): CA 58.780 58.780 58.333 0.447 RESID 6 (T): N 121.660 121.660 113.597 8.063 RESID 6 (T): C 173.630 173.630 175.001 -1.371 RESID 6 (T): CA 65.620 65.620 64.136 1.484 RESID 7 (L): N 124.020 124.020 120.144 3.876 RESID 7 (L): C 176.320 176.320 179.305 -2.985 RESID 7 (L): CA 56.090 56.090 56.489 -0.399 RESID 8 (L): N 122.080 122.080 120.917 1.163 RESID 8 (L): C 175.820 175.820 179.138 -3.318 RESID 8 (L): CA 56.180 56.180 57.249 -1.069 RESID 9 (R): N 120.750 120.750 119.220 1.530 RESID 9 (R): C 176.260 176.260 178.065 -1.805 RESID 9 (R): CA 56.590 56.590 58.894 -2.304 RESID 10 (V): N 119.300 119.300 120.390 -1.090 RESID 10 (V): C 175.990 175.990 177.010 -1.020 RESID 10 (V): CA 64.090 64.090 65.523 -1.433 RESID 11 (S): N 120.480 120.480 115.578 4.902 RESID 11 (S): C 174.790 174.790 177.100 -2.310 RESID 11 (S): CA 61.550 61.550 62.264 -0.714 RESID 12 (I): N 125.380 125.380 121.996 3.384 RESID 12 (I): C 176.980 176.980 178.220 -1.240 RESID 12 (I): CA 63.850 63.850 64.707 -0.857 RESID 13 (I): N 122.450 122.450 120.329 2.121 RESID 13 (I): C 175.220 175.220 179.047 -3.827 RESID 13 (I): CA 63.910 63.910 62.775 1.135 RESID 15 (T): N 120.570 120.570 118.460 2.110 RESID 15 (T): C 174.670 174.670 176.803 -2.133 RESID 15 (T): CA 66.150 66.150 66.639 -0.489 RESID 16 (T): N 120.300 120.300 117.086 3.214 RESID 16 (T): C 173.330 173.330 175.866 -2.536 RESID 16 (T): CA 65.950 65.950 65.327 0.623 RESID 17 (L): N 123.250 123.250 123.096 0.154 RESID 17 (L): C 175.940 175.940 178.311 -2.371 RESID 17 (L): CA 56.290 56.290 58.343 -2.053 RESID 18 (V): N 120.680 120.680 118.603 2.077 RESID 18 (V): C 176.240 176.240 177.753 -1.513 RESID 18 (V): CA 64.840 64.840 66.219 -1.379 RESID 19 (A): N 120.350 120.350 121.965 -1.615 RESID 19 (A): C 177.010 177.010 180.539 -3.529 RESID 19 (A): CA 53.880 53.880 55.121 -1.241 RESID 20 (L): N 119.220 119.220 118.608 0.612 RESID 20 (L): C 177.090 177.090 179.098 -2.008 RESID 20 (L): CA 55.890 55.890 57.734 -1.844 RESID 21 (S): N 116.930 116.930 114.111 2.819 RESID 21 (S): C 172.150 172.150 176.018 -3.868 RESID 21 (S): CA 57.960 57.960 61.212 -3.252 RESID 22 (S): N 121.910 121.910 115.732 6.178 RESID 22 (S): C 172.440 172.440 174.666 -2.226 RESID 22 (S): CA 59.270 59.270 60.216 -0.946 RESID 23 (F): N 120.760 120.760 119.695 1.065 RESID 23 (F): C 175.110 175.110 177.722 -2.612 RESID 23 (F): CA 56.220 56.220 60.221 -4.001 RESID 24 (T): N 119.530 119.530 115.876 3.654 RESID 24 (T): C 174.140 174.140 174.104 0.036 RESID 24 (T): CA 63.380 63.380 67.509 -4.129 RESID 26 (V): N 120.730 120.730 117.276 3.454 RESID 26 (V): C 175.440 175.440 178.417 -2.977 RESID 26 (V): CA 65.460 65.460 66.222 -0.762 RESID 27 (L): N 120.380 120.380 120.063 0.317 RESID 27 (L): C 177.360 177.360 178.889 -1.529 RESID 27 (L): CA 56.180 56.180 57.921 -1.741 RESID 28 (V): N 120.420 120.420 118.906 1.514 RESID 28 (V): C 174.360 174.360 177.634 -3.274 RESID 28 (V): CA 66.370 66.370 65.884 0.486 RESID 29 (I): N 121.960 121.960 121.092 0.868 RESID 29 (I): C 176.320 176.320 177.148 -0.828 RESID 29 (I): CA 63.700 63.700 64.863 -1.163 RESID 30 (L): N 122.400 122.400 120.408 1.992 RESID 30 (L): C 175.820 175.820 178.632 -2.812 RESID 30 (L): CA 56.790 56.790 57.549 -0.759 RESID 31 (L): N 118.640 118.640 118.542 0.098 RESID 31 (L): C 177.530 177.530 178.755 -1.225 RESID 31 (L): CA 56.700 56.700 57.440 -0.740 RESID 33 (V): N 123.000 123.000 120.288 2.712 RESID 33 (V): C 174.230 174.230 177.731 -3.501 RESID 33 (V): CA 65.950 65.950 65.473 0.477 RESID 34 (V): N 123.380 123.380 119.066 4.314 RESID 34 (V): C 176.160 176.160 177.688 -1.528 RESID 34 (V): CA 65.160 65.160 65.248 -0.088 RESID 36 (L): N 121.010 121.010 120.609 0.401 RESID 36 (L): C 177.200 177.200 178.451 -1.251 RESID 36 (L): CA 55.890 55.890 57.083 -1.193 RESID 37 (S): N 119.220 119.220 115.400 3.820 RESID 37 (S): C 174.230 174.230 176.130 -1.900 RESID 37 (S): CA 59.900 59.900 61.505 -1.605 RESID 38 (A): N 125.190 125.190 124.183 1.007 RESID 38 (A): C 178.020 178.020 179.215 -1.195 RESID 38 (A): CA 53.060 53.060 54.518 -1.458 RESID 39 (L): N 118.060 118.060 119.473 -1.413 RESID 39 (L): C 174.840 174.840 179.298 -4.458 RESID 39 (L): CA 55.150 55.150 57.312 -2.162 RESID 40 (T): N 104.520 104.520 112.429 -7.909 RESID 40 (T): C 171.370 171.370 174.697 -3.327 RESID 40 (T): CA 59.980 59.980 63.301 -3.321 RESID 42 (Y): N 120.780 120.780 119.790 0.990 RESID 42 (Y): C 172.920 172.920 176.947 -4.027 RESID 42 (Y): CA 57.310 57.310 56.209 1.101 RESID 43 (L): N 123.030 123.030 122.347 0.683 RESID 43 (L): C 174.780 174.780 178.935 -4.155 RESID 43 (L): CA 56.500 56.500 58.066 -1.566 RESID 44 (D): N 121.320 121.320 118.368 2.952 RESID 44 (D): C 174.780 174.780 176.802 -2.022 RESID 44 (D): CA 56.500 56.500 56.420 0.080 RESID 45 (Y): N 120.640 120.640 118.338 2.302 RESID 45 (Y): C 174.010 174.010 175.211 -1.201 RESID 45 (Y): CA 59.780 59.780 57.770 2.010 RESID 46 (V): N 120.490 120.490 119.198 1.292 RESID 46 (V): C 173.030 173.030 176.631 -3.601 RESID 46 (V): CA 60.050 60.050 63.090 -3.040 RESID 47 (L): N 120.990 120.990 120.896 0.094 RESID 47 (L): C 176.320 176.320 179.138 -2.818 RESID 47 (L): CA 56.700 56.700 57.813 -1.113 RESID 48 (L): N 122.020 122.020 119.805 2.215 RESID 48 (L): C 174.670 174.670 176.006 -1.336 RESID 48 (L): CA 57.800 57.800 59.728 -1.928 RESID 50 (A): N 119.130 119.130 118.842 0.288 RESID 50 (A): C 177.690 177.690 179.759 -2.069 RESID 50 (A): CA 54.680 54.680 54.558 0.122 RESID 51 (L): N 122.780 122.780 119.197 3.583 RESID 51 (L): C 176.650 176.650 178.541 -1.891 RESID 51 (L): CA 57.570 57.570 57.281 0.289 RESID 52 (A): N 123.870 123.870 121.755 2.115 RESID 52 (A): C 178.020 178.020 179.790 -1.770 RESID 52 (A): CA 53.730 53.730 54.971 -1.241 RESID 53 (I): N 120.070 120.070 118.944 1.126 RESID 53 (I): C 176.100 176.100 178.287 -2.187 RESID 53 (I): CA 63.300 63.300 64.956 -1.656 RESID 54 (F): N 117.590 117.590 119.513 -1.923 RESID 54 (F): C 175.960 175.960 178.142 -2.182 RESID 54 (F): CA 60.210 60.210 62.231 -2.022 RESID 55 (I): N 121.880 121.880 118.762 3.118 RESID 55 (I): C 176.870 176.870 177.829 -0.959 RESID 55 (I): CA 64.700 64.700 64.450 0.250 RESID 57 (L): N 121.970 121.970 121.713 0.257 RESID 57 (L): C 176.050 176.050 178.372 -2.322 RESID 57 (L): CA 56.250 56.250 57.993 -1.743 RESID 58 (T): N 121.370 121.370 113.856 7.514 RESID 58 (T): C 173.460 173.460 176.828 -3.368 RESID 58 (T): CA 66.340 66.340 65.718 0.622 RESID 59 (I): N 122.490 122.490 121.782 0.708 RESID 59 (I): C 175.990 175.990 177.629 -1.639 RESID 59 (I): CA 63.400 63.400 63.789 -0.389 RESID 60 (Y): N 120.950 120.950 121.362 -0.412 RESID 60 (Y): C 174.890 174.890 176.516 -1.626 RESID 60 (Y): CA 60.000 60.000 60.406 -0.406 RESID 61 (A): N 119.910 119.910 121.595 -1.685 RESID 61 (A): C 178.130 178.130 179.318 -1.188 RESID 61 (A): CA 54.640 54.640 54.816 -0.177 RESID 62 (I): N 122.480 122.480 117.390 5.090 RESID 62 (I): C 176.210 176.210 177.863 -1.653 RESID 62 (I): CA 64.200 64.200 64.448 -0.248 RESID 63 (Q): N 118.550 118.550 117.747 0.803 RESID 63 (Q): C 176.980 176.980 178.458 -1.478 RESID 63 (Q): CA 55.740 55.740 58.779 -3.039 RESID 64 (R): N 120.750 120.750 118.347 2.403 RESID 64 (R): C 176.370 176.370 178.139 -1.769 RESID 64 (R): CA 56.660 56.660 58.334 -1.674 RESID 65 (K): N 120.970 120.970 120.385 0.585 RESID 65 (K): C 176.760 176.760 178.779 -2.019 RESID 65 (K): CA 57.100 57.100 59.201 -2.101 RESID 66 (R): N 121.030 121.030 117.078 3.952 RESID 66 (R): C 175.880 175.880 178.799 -2.919 RESID 66 (R): CA 56.300 56.300 58.939 -2.639 RESID 67 (Q): N 122.080 122.080 119.611 2.469 RESID 67 (Q): C 174.560 174.560 178.321 -3.761 RESID 67 (Q): CA 54.940 54.940 58.630 -3.690 RESID 68 (A): N 125.730 125.730 122.434 3.296 RESID 68 (A): C 176.500 176.500 179.446 -2.946 RESID 68 (A): CA 51.180 51.180 55.461 -4.281 RESID 69 (D): N 119.350 119.350 119.589 -0.239 RESID 69 (D): C 174.900 174.900 178.319 -3.419 RESID 69 (D): CA 53.150 53.150 56.093 -2.943 N HA C CA CB H RESID 6 (T): 8.063 ----- -1.371 1.484 ----- ----- RESID 7 (L): 3.876 ----- -2.985 -0.399 ----- ----- RESID 8 (L): 1.163 ----- -3.318 -1.069 ----- ----- RESID 9 (R): 1.530 ----- -1.805 -2.304 ----- ----- RESID 10 (V): -1.090 ----- -1.020 -1.433 ----- ----- RESID 11 (S): 4.902 ----- -2.310 -0.714 ----- ----- RESID 12 (I): 3.384 ----- -1.240 -0.857 ----- ----- RESID 13 (I): 2.121 ----- -3.827 1.135 ----- ----- RESID 15 (T): 2.110 ----- -2.133 -0.489 ----- ----- RESID 16 (T): 3.214 ----- -2.536 0.623 ----- ----- RESID 17 (L): 0.154 ----- -2.371 -2.053 ----- ----- RESID 18 (V): 2.077 ----- -1.513 -1.379 ----- ----- RESID 19 (A): -1.615 ----- -3.529 -1.241 ----- ----- RESID 20 (L): 0.612 ----- -2.008 -1.844 ----- ----- RESID 21 (S): 2.819 ----- -3.868 -3.252 ----- ----- RESID 22 (S): 6.178 ----- -2.226 -0.946 ----- ----- RESID 23 (F): 1.065 ----- -2.612 -4.001 ----- ----- RESID 24 (T): 3.654 ----- 0.036 -4.129 ----- ----- RESID 26 (V): 3.454 ----- -2.977 -0.762 ----- ----- RESID 27 (L): 0.317 ----- -1.529 -1.741 ----- ----- RESID 28 (V): 1.514 ----- -3.274 0.486 ----- ----- RESID 29 (I): 0.868 ----- -0.828 -1.163 ----- ----- RESID 30 (L): 1.992 ----- -2.812 -0.759 ----- ----- RESID 31 (L): 0.098 ----- -1.225 -0.740 ----- ----- RESID 33 (V): 2.712 ----- -3.501 0.477 ----- ----- RESID 34 (V): 4.314 ----- -1.528 -0.088 ----- ----- RESID 36 (L): 0.401 ----- -1.251 -1.193 ----- ----- RESID 37 (S): 3.820 ----- -1.900 -1.605 ----- ----- RESID 38 (A): 1.007 ----- -1.195 -1.458 ----- ----- RESID 39 (L): -1.413 ----- -4.458 -2.162 ----- ----- RESID 40 (T): -7.909 ----- -3.327 -3.321 ----- ----- RESID 42 (Y): 0.990 ----- -4.027 1.101 ----- ----- RESID 43 (L): 0.683 ----- -4.155 -1.566 ----- ----- RESID 44 (D): 2.952 ----- -2.022 0.080 ----- ----- RESID 45 (Y): 2.302 ----- -1.201 2.010 ----- ----- RESID 46 (V): 1.292 ----- -3.601 -3.040 ----- ----- RESID 47 (L): 0.094 ----- -2.818 -1.113 ----- ----- RESID 48 (L): 2.215 ----- -1.336 -1.928 ----- ----- RESID 50 (A): 0.288 ----- -2.069 0.122 ----- ----- RESID 51 (L): 3.583 ----- -1.891 0.289 ----- ----- RESID 52 (A): 2.115 ----- -1.770 -1.241 ----- ----- RESID 53 (I): 1.126 ----- -2.187 -1.656 ----- ----- RESID 54 (F): -1.923 ----- -2.182 -2.022 ----- ----- RESID 55 (I): 3.118 ----- -0.959 0.250 ----- ----- RESID 57 (L): 0.257 ----- -2.322 -1.743 ----- ----- RESID 58 (T): 7.514 ----- -3.368 0.622 ----- ----- RESID 59 (I): 0.708 ----- -1.639 -0.389 ----- ----- RESID 60 (Y): -0.412 ----- -1.626 -0.406 ----- ----- RESID 61 (A): -1.685 ----- -1.188 -0.177 ----- ----- RESID 62 (I): 5.090 ----- -1.653 -0.248 ----- ----- RESID 63 (Q): 0.803 ----- -1.478 -3.039 ----- ----- RESID 64 (R): 2.403 ----- -1.769 -1.674 ----- ----- RESID 65 (K): 0.585 ----- -2.019 -2.101 ----- ----- RESID 66 (R): 3.952 ----- -2.919 -2.639 ----- ----- RESID 67 (Q): 2.469 ----- -3.761 -3.690 ----- ----- RESID 68 (A): 3.296 ----- -2.946 -4.281 ----- ----- RESID 69 (D): -0.239 ----- -3.419 -2.943 ----- ----- DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 58 Average Difference: -1.797 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.480 ppm Count: 58 Average Difference: 2.271 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.841 ppm Count: 58 Average Difference: 1.170 +/- 1.433 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 117.342 3.558 RESID 5 (K): C 176.700 176.700 177.213 -0.513 RESID 5 (K): CA 58.780 58.780 59.152 -0.372 RESID 6 (T): N 121.660 121.660 108.055 13.605 RESID 6 (T): C 173.630 173.630 175.871 -2.241 RESID 6 (T): CA 65.620 65.620 63.764 1.856 RESID 7 (L): N 124.020 124.020 123.442 0.578 RESID 7 (L): C 176.320 176.320 178.519 -2.199 RESID 7 (L): CA 56.090 56.090 58.141 -2.051 RESID 8 (L): N 122.080 122.080 120.136 1.944 RESID 8 (L): C 175.820 175.820 178.283 -2.463 RESID 8 (L): CA 56.180 56.180 58.246 -2.067 RESID 9 (R): N 120.750 120.750 117.580 3.170 RESID 9 (R): C 176.260 176.260 177.579 -1.319 RESID 9 (R): CA 56.590 56.590 58.857 -2.267 RESID 10 (V): N 119.300 119.300 118.426 0.874 RESID 10 (V): C 175.990 175.990 178.078 -2.088 RESID 10 (V): CA 64.090 64.090 65.060 -0.970 RESID 11 (S): N 120.480 120.480 116.787 3.693 RESID 11 (S): C 174.790 174.790 176.890 -2.100 RESID 11 (S): CA 61.550 61.550 61.865 -0.315 RESID 12 (I): N 125.380 125.380 122.413 2.967 RESID 12 (I): C 176.980 176.980 176.840 0.140 RESID 12 (I): CA 63.850 63.850 63.881 -0.031 RESID 13 (I): N 122.450 122.450 119.647 2.803 RESID 13 (I): C 175.220 175.220 177.981 -2.761 RESID 13 (I): CA 63.910 63.910 65.161 -1.251 RESID 15 (T): N 120.570 120.570 118.101 2.469 RESID 15 (T): C 174.670 174.670 176.621 -1.951 RESID 15 (T): CA 66.150 66.150 66.663 -0.513 RESID 16 (T): N 120.300 120.300 119.676 0.624 RESID 16 (T): C 173.330 173.330 176.229 -2.899 RESID 16 (T): CA 65.950 65.950 66.614 -0.664 RESID 17 (L): N 123.250 123.250 122.408 0.842 RESID 17 (L): C 175.940 175.940 178.403 -2.463 RESID 17 (L): CA 56.290 56.290 57.691 -1.401 RESID 18 (V): N 120.680 120.680 119.156 1.524 RESID 18 (V): C 176.240 176.240 177.922 -1.682 RESID 18 (V): CA 64.840 64.840 66.507 -1.667 RESID 19 (A): N 120.350 120.350 122.188 -1.838 RESID 19 (A): C 177.010 177.010 180.271 -3.261 RESID 19 (A): CA 53.880 53.880 54.976 -1.096 RESID 20 (L): N 119.220 119.220 119.704 -0.484 RESID 20 (L): C 177.090 177.090 178.949 -1.859 RESID 20 (L): CA 55.890 55.890 57.362 -1.472 RESID 21 (S): N 116.930 116.930 115.159 1.771 RESID 21 (S): C 172.150 172.150 175.644 -3.494 RESID 21 (S): CA 57.960 57.960 60.934 -2.974 RESID 22 (S): N 121.910 121.910 115.696 6.214 RESID 22 (S): C 172.440 172.440 174.477 -2.037 RESID 22 (S): CA 59.270 59.270 60.582 -1.312 RESID 23 (F): N 120.760 120.760 121.548 -0.788 RESID 23 (F): C 175.110 175.110 176.896 -1.786 RESID 23 (F): CA 56.220 56.220 59.970 -3.750 RESID 24 (T): N 119.530 119.530 116.120 3.410 RESID 24 (T): C 174.140 174.140 173.890 0.250 RESID 24 (T): CA 63.380 63.380 66.906 -3.526 RESID 26 (V): N 120.730 120.730 117.373 3.357 RESID 26 (V): C 175.440 175.440 177.687 -2.247 RESID 26 (V): CA 65.460 65.460 65.669 -0.209 RESID 27 (L): N 120.380 120.380 117.325 3.055 RESID 27 (L): C 177.360 177.360 178.508 -1.148 RESID 27 (L): CA 56.180 56.180 58.139 -1.959 RESID 28 (V): N 120.420 120.420 119.694 0.726 RESID 28 (V): C 174.360 174.360 178.429 -4.069 RESID 28 (V): CA 66.370 66.370 65.976 0.394 RESID 29 (I): N 121.960 121.960 119.790 2.170 RESID 29 (I): C 176.320 176.320 177.916 -1.596 RESID 29 (I): CA 63.700 63.700 64.477 -0.777 RESID 30 (L): N 122.400 122.400 120.469 1.931 RESID 30 (L): C 175.820 175.820 178.584 -2.764 RESID 30 (L): CA 56.790 56.790 58.692 -1.902 RESID 31 (L): N 118.640 118.640 117.434 1.206 RESID 31 (L): C 177.530 177.530 178.973 -1.443 RESID 31 (L): CA 56.700 56.700 57.494 -0.794 RESID 33 (V): N 123.000 123.000 119.426 3.574 RESID 33 (V): C 174.230 174.230 177.807 -3.577 RESID 33 (V): CA 65.950 65.950 65.565 0.385 RESID 34 (V): N 123.380 123.380 119.832 3.548 RESID 34 (V): C 176.160 176.160 178.104 -1.944 RESID 34 (V): CA 65.160 65.160 66.126 -0.966 RESID 36 (L): N 121.010 121.010 120.679 0.331 RESID 36 (L): C 177.200 177.200 178.221 -1.021 RESID 36 (L): CA 55.890 55.890 57.389 -1.498 RESID 37 (S): N 119.220 119.220 114.281 4.939 RESID 37 (S): C 174.230 174.230 176.395 -2.165 RESID 37 (S): CA 59.900 59.900 61.406 -1.506 RESID 38 (A): N 125.190 125.190 124.378 0.812 RESID 38 (A): C 178.020 178.020 179.396 -1.376 RESID 38 (A): CA 53.060 53.060 54.701 -1.641 RESID 39 (L): N 118.060 118.060 118.006 0.054 RESID 39 (L): C 174.840 174.840 179.224 -4.384 RESID 39 (L): CA 55.150 55.150 57.179 -2.029 RESID 40 (T): N 104.520 104.520 108.315 -3.795 RESID 40 (T): C 171.370 171.370 175.237 -3.867 RESID 40 (T): CA 59.980 59.980 62.312 -2.332 RESID 42 (Y): N 120.780 120.780 124.473 -3.693 RESID 42 (Y): C 172.920 172.920 175.295 -2.375 RESID 42 (Y): CA 57.310 57.310 57.271 0.039 RESID 43 (L): N 123.030 123.030 124.847 -1.817 RESID 43 (L): C 174.780 174.780 178.210 -3.430 RESID 43 (L): CA 56.500 56.500 56.432 0.068 RESID 44 (D): N 121.320 121.320 118.189 3.131 RESID 44 (D): C 174.780 174.780 175.731 -0.951 RESID 44 (D): CA 56.500 56.500 54.618 1.882 RESID 45 (Y): N 120.640 120.640 118.409 2.231 RESID 45 (Y): C 174.010 174.010 174.749 -0.739 RESID 45 (Y): CA 59.780 59.780 58.426 1.354 RESID 46 (V): N 120.490 120.490 117.262 3.228 RESID 46 (V): C 173.030 173.030 176.109 -3.079 RESID 46 (V): CA 60.050 60.050 62.758 -2.708 RESID 47 (L): N 120.990 120.990 120.036 0.954 RESID 47 (L): C 176.320 176.320 178.364 -2.044 RESID 47 (L): CA 56.700 56.700 57.119 -0.419 RESID 48 (L): N 122.020 122.020 120.283 1.737 RESID 48 (L): C 174.670 174.670 176.542 -1.872 RESID 48 (L): CA 57.800 57.800 59.744 -1.944 RESID 50 (A): N 119.130 119.130 121.276 -2.146 RESID 50 (A): C 177.690 177.690 179.643 -1.953 RESID 50 (A): CA 54.680 54.680 54.684 -0.004 RESID 51 (L): N 122.780 122.780 118.148 4.632 RESID 51 (L): C 176.650 176.650 178.797 -2.147 RESID 51 (L): CA 57.570 57.570 56.875 0.695 RESID 52 (A): N 123.870 123.870 123.099 0.771 RESID 52 (A): C 178.020 178.020 179.888 -1.868 RESID 52 (A): CA 53.730 53.730 55.383 -1.653 RESID 53 (I): N 120.070 120.070 118.625 1.445 RESID 53 (I): C 176.100 176.100 178.094 -1.994 RESID 53 (I): CA 63.300 63.300 62.953 0.347 RESID 54 (F): N 117.590 117.590 119.281 -1.691 RESID 54 (F): C 175.960 175.960 178.304 -2.344 RESID 54 (F): CA 60.210 60.210 62.777 -2.567 RESID 55 (I): N 121.880 121.880 119.407 2.473 RESID 55 (I): C 176.870 176.870 178.283 -1.413 RESID 55 (I): CA 64.700 64.700 65.190 -0.490 RESID 57 (L): N 121.970 121.970 122.385 -0.415 RESID 57 (L): C 176.050 176.050 179.245 -3.195 RESID 57 (L): CA 56.250 56.250 58.238 -1.988 RESID 58 (T): N 121.370 121.370 115.539 5.831 RESID 58 (T): C 173.460 173.460 176.611 -3.151 RESID 58 (T): CA 66.340 66.340 66.915 -0.575 RESID 59 (I): N 122.490 122.490 117.783 4.707 RESID 59 (I): C 175.990 175.990 177.878 -1.888 RESID 59 (I): CA 63.400 63.400 64.374 -0.973 RESID 60 (Y): N 120.950 120.950 121.930 -0.980 RESID 60 (Y): C 174.890 174.890 177.637 -2.747 RESID 60 (Y): CA 60.000 60.000 62.534 -2.534 RESID 61 (A): N 119.910 119.910 122.357 -2.447 RESID 61 (A): C 178.130 178.130 179.206 -1.076 RESID 61 (A): CA 54.640 54.640 54.820 -0.180 RESID 62 (I): N 122.480 122.480 118.552 3.928 RESID 62 (I): C 176.210 176.210 177.026 -0.816 RESID 62 (I): CA 64.200 64.200 63.722 0.478 RESID 63 (Q): N 118.550 118.550 117.694 0.856 RESID 63 (Q): C 176.980 176.980 178.123 -1.143 RESID 63 (Q): CA 55.740 55.740 58.297 -2.557 RESID 64 (R): N 120.750 120.750 118.532 2.218 RESID 64 (R): C 176.370 176.370 177.735 -1.365 RESID 64 (R): CA 56.660 56.660 57.983 -1.323 RESID 65 (K): N 120.970 120.970 119.389 1.581 RESID 65 (K): C 176.760 176.760 178.436 -1.676 RESID 65 (K): CA 57.100 57.100 59.899 -2.799 RESID 66 (R): N 121.030 121.030 118.205 2.825 RESID 66 (R): C 175.880 175.880 178.547 -2.667 RESID 66 (R): CA 56.300 56.300 58.758 -2.458 RESID 67 (Q): N 122.080 122.080 119.787 2.293 RESID 67 (Q): C 174.560 174.560 177.870 -3.310 RESID 67 (Q): CA 54.940 54.940 58.668 -3.728 RESID 68 (A): N 125.730 125.730 121.856 3.874 RESID 68 (A): C 176.500 176.500 179.652 -3.152 RESID 68 (A): CA 51.180 51.180 55.328 -4.148 RESID 69 (D): N 119.350 119.350 119.202 0.148 RESID 69 (D): C 174.900 174.900 178.433 -3.533 RESID 69 (D): CA 53.150 53.150 56.863 -3.713 N HA C CA CB H RESID 6 (T): 13.605 ----- -2.241 1.856 ----- ----- RESID 7 (L): 0.578 ----- -2.199 -2.051 ----- ----- RESID 8 (L): 1.944 ----- -2.463 -2.067 ----- ----- RESID 9 (R): 3.170 ----- -1.319 -2.267 ----- ----- RESID 10 (V): 0.874 ----- -2.088 -0.970 ----- ----- RESID 11 (S): 3.693 ----- -2.100 -0.315 ----- ----- RESID 12 (I): 2.967 ----- 0.140 -0.031 ----- ----- RESID 13 (I): 2.803 ----- -2.761 -1.251 ----- ----- RESID 15 (T): 2.469 ----- -1.951 -0.513 ----- ----- RESID 16 (T): 0.624 ----- -2.899 -0.664 ----- ----- RESID 17 (L): 0.842 ----- -2.463 -1.401 ----- ----- RESID 18 (V): 1.524 ----- -1.682 -1.667 ----- ----- RESID 19 (A): -1.838 ----- -3.261 -1.096 ----- ----- RESID 20 (L): -0.484 ----- -1.859 -1.472 ----- ----- RESID 21 (S): 1.771 ----- -3.494 -2.974 ----- ----- RESID 22 (S): 6.214 ----- -2.037 -1.312 ----- ----- RESID 23 (F): -0.788 ----- -1.786 -3.750 ----- ----- RESID 24 (T): 3.410 ----- 0.250 -3.526 ----- ----- RESID 26 (V): 3.357 ----- -2.247 -0.209 ----- ----- RESID 27 (L): 3.055 ----- -1.148 -1.959 ----- ----- RESID 28 (V): 0.726 ----- -4.069 0.394 ----- ----- RESID 29 (I): 2.170 ----- -1.596 -0.777 ----- ----- RESID 30 (L): 1.931 ----- -2.764 -1.902 ----- ----- RESID 31 (L): 1.206 ----- -1.443 -0.794 ----- ----- RESID 33 (V): 3.574 ----- -3.577 0.385 ----- ----- RESID 34 (V): 3.548 ----- -1.944 -0.966 ----- ----- RESID 36 (L): 0.331 ----- -1.021 -1.498 ----- ----- RESID 37 (S): 4.939 ----- -2.165 -1.506 ----- ----- RESID 38 (A): 0.812 ----- -1.376 -1.641 ----- ----- RESID 39 (L): 0.054 ----- -4.384 -2.029 ----- ----- RESID 40 (T): -3.795 ----- -3.867 -2.332 ----- ----- RESID 42 (Y): -3.693 ----- -2.375 0.039 ----- ----- RESID 43 (L): -1.817 ----- -3.430 0.068 ----- ----- RESID 44 (D): 3.131 ----- -0.951 1.882 ----- ----- RESID 45 (Y): 2.231 ----- -0.739 1.354 ----- ----- RESID 46 (V): 3.228 ----- -3.079 -2.708 ----- ----- RESID 47 (L): 0.954 ----- -2.044 -0.419 ----- ----- RESID 48 (L): 1.737 ----- -1.872 -1.944 ----- ----- RESID 50 (A): -2.146 ----- -1.953 -0.004 ----- ----- RESID 51 (L): 4.632 ----- -2.147 0.695 ----- ----- RESID 52 (A): 0.771 ----- -1.868 -1.653 ----- ----- RESID 53 (I): 1.445 ----- -1.994 0.347 ----- ----- RESID 54 (F): -1.691 ----- -2.344 -2.567 ----- ----- RESID 55 (I): 2.473 ----- -1.413 -0.490 ----- ----- RESID 57 (L): -0.415 ----- -3.195 -1.988 ----- ----- RESID 58 (T): 5.831 ----- -3.151 -0.575 ----- ----- RESID 59 (I): 4.707 ----- -1.888 -0.973 ----- ----- RESID 60 (Y): -0.980 ----- -2.747 -2.534 ----- ----- RESID 61 (A): -2.447 ----- -1.076 -0.180 ----- ----- RESID 62 (I): 3.928 ----- -0.816 0.478 ----- ----- RESID 63 (Q): 0.856 ----- -1.143 -2.557 ----- ----- RESID 64 (R): 2.218 ----- -1.365 -1.323 ----- ----- RESID 65 (K): 1.581 ----- -1.676 -2.799 ----- ----- RESID 66 (R): 2.825 ----- -2.667 -2.458 ----- ----- RESID 67 (Q): 2.293 ----- -3.310 -3.728 ----- ----- RESID 68 (A): 3.874 ----- -3.152 -4.148 ----- ----- RESID 69 (D): 0.148 ----- -3.533 -3.713 ----- ----- DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 58 Average Difference: -1.802 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.355 ppm Count: 58 Average Difference: 2.142 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 58 Average Difference: 1.251 +/- 1.373 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 116.145 4.755 RESID 5 (K): C 176.700 176.700 177.131 -0.431 RESID 5 (K): CA 58.780 58.780 58.416 0.364 RESID 6 (T): N 121.660 121.660 112.285 9.375 RESID 6 (T): C 173.630 173.630 175.686 -2.056 RESID 6 (T): CA 65.620 65.620 64.537 1.083 RESID 7 (L): N 124.020 124.020 121.919 2.101 RESID 7 (L): C 176.320 176.320 178.351 -2.031 RESID 7 (L): CA 56.090 56.090 58.340 -2.251 RESID 8 (L): N 122.080 122.080 118.726 3.354 RESID 8 (L): C 175.820 175.820 178.866 -3.046 RESID 8 (L): CA 56.180 56.180 57.584 -1.404 RESID 9 (R): N 120.750 120.750 117.395 3.355 RESID 9 (R): C 176.260 176.260 178.757 -2.497 RESID 9 (R): CA 56.590 56.590 58.178 -1.588 RESID 10 (V): N 119.300 119.300 120.426 -1.126 RESID 10 (V): C 175.990 175.990 177.260 -1.270 RESID 10 (V): CA 64.090 64.090 65.433 -1.343 RESID 11 (S): N 120.480 120.480 116.262 4.218 RESID 11 (S): C 174.790 174.790 176.835 -2.045 RESID 11 (S): CA 61.550 61.550 62.129 -0.579 RESID 12 (I): N 125.380 125.380 123.121 2.259 RESID 12 (I): C 176.980 176.980 178.137 -1.157 RESID 12 (I): CA 63.850 63.850 64.237 -0.387 RESID 13 (I): N 122.450 122.450 119.778 2.672 RESID 13 (I): C 175.220 175.220 178.461 -3.241 RESID 13 (I): CA 63.910 63.910 65.419 -1.509 RESID 15 (T): N 120.570 120.570 114.620 5.950 RESID 15 (T): C 174.670 174.670 176.618 -1.948 RESID 15 (T): CA 66.150 66.150 66.203 -0.053 RESID 16 (T): N 120.300 120.300 117.863 2.437 RESID 16 (T): C 173.330 173.330 176.324 -2.994 RESID 16 (T): CA 65.950 65.950 65.571 0.379 RESID 17 (L): N 123.250 123.250 122.420 0.830 RESID 17 (L): C 175.940 175.940 179.110 -3.170 RESID 17 (L): CA 56.290 56.290 58.184 -1.894 RESID 18 (V): N 120.680 120.680 118.172 2.508 RESID 18 (V): C 176.240 176.240 177.799 -1.559 RESID 18 (V): CA 64.840 64.840 66.476 -1.636 RESID 19 (A): N 120.350 120.350 122.947 -2.597 RESID 19 (A): C 177.010 177.010 179.689 -2.679 RESID 19 (A): CA 53.880 53.880 55.528 -1.648 RESID 20 (L): N 119.220 119.220 115.898 3.322 RESID 20 (L): C 177.090 177.090 179.549 -2.459 RESID 20 (L): CA 55.890 55.890 57.844 -1.954 RESID 21 (S): N 116.930 116.930 116.962 -0.032 RESID 21 (S): C 172.150 172.150 176.739 -4.589 RESID 21 (S): CA 57.960 57.960 61.155 -3.195 RESID 22 (S): N 121.910 121.910 117.769 4.141 RESID 22 (S): C 172.440 172.440 175.126 -2.686 RESID 22 (S): CA 59.270 59.270 61.088 -1.818 RESID 23 (F): N 120.760 120.760 121.233 -0.473 RESID 23 (F): C 175.110 175.110 176.867 -1.757 RESID 23 (F): CA 56.220 56.220 59.022 -2.802 RESID 24 (T): N 119.530 119.530 116.647 2.883 RESID 24 (T): C 174.140 174.140 173.811 0.329 RESID 24 (T): CA 63.380 63.380 67.859 -4.479 RESID 26 (V): N 120.730 120.730 118.247 2.483 RESID 26 (V): C 175.440 175.440 177.262 -1.822 RESID 26 (V): CA 65.460 65.460 65.043 0.416 RESID 27 (L): N 120.380 120.380 120.268 0.112 RESID 27 (L): C 177.360 177.360 179.105 -1.745 RESID 27 (L): CA 56.180 56.180 57.823 -1.643 RESID 28 (V): N 120.420 120.420 119.590 0.830 RESID 28 (V): C 174.360 174.360 177.848 -3.488 RESID 28 (V): CA 66.370 66.370 66.579 -0.209 RESID 29 (I): N 121.960 121.960 119.541 2.419 RESID 29 (I): C 176.320 176.320 177.784 -1.464 RESID 29 (I): CA 63.700 63.700 65.033 -1.333 RESID 30 (L): N 122.400 122.400 120.913 1.487 RESID 30 (L): C 175.820 175.820 178.404 -2.584 RESID 30 (L): CA 56.790 56.790 58.637 -1.847 RESID 31 (L): N 118.640 118.640 118.141 0.499 RESID 31 (L): C 177.530 177.530 179.126 -1.596 RESID 31 (L): CA 56.700 56.700 58.091 -1.391 RESID 33 (V): N 123.000 123.000 123.170 -0.170 RESID 33 (V): C 174.230 174.230 178.129 -3.899 RESID 33 (V): CA 65.950 65.950 66.651 -0.701 RESID 34 (V): N 123.380 123.380 119.857 3.523 RESID 34 (V): C 176.160 176.160 178.325 -2.165 RESID 34 (V): CA 65.160 65.160 66.728 -1.567 RESID 36 (L): N 121.010 121.010 122.149 -1.139 RESID 36 (L): C 177.200 177.200 179.195 -1.995 RESID 36 (L): CA 55.890 55.890 57.613 -1.723 RESID 37 (S): N 119.220 119.220 115.287 3.933 RESID 37 (S): C 174.230 174.230 176.392 -2.162 RESID 37 (S): CA 59.900 59.900 61.692 -1.792 RESID 38 (A): N 125.190 125.190 124.088 1.102 RESID 38 (A): C 178.020 178.020 180.036 -2.016 RESID 38 (A): CA 53.060 53.060 54.974 -1.914 RESID 39 (L): N 118.060 118.060 119.417 -1.357 RESID 39 (L): C 174.840 174.840 178.469 -3.629 RESID 39 (L): CA 55.150 55.150 57.513 -2.363 RESID 40 (T): N 104.520 104.520 112.727 -8.207 RESID 40 (T): C 171.370 171.370 174.773 -3.403 RESID 40 (T): CA 59.980 59.980 62.266 -2.286 RESID 42 (Y): N 120.780 120.780 121.651 -0.871 RESID 42 (Y): C 172.920 172.920 174.954 -2.034 RESID 42 (Y): CA 57.310 57.310 57.651 -0.341 RESID 43 (L): N 123.030 123.030 118.657 4.373 RESID 43 (L): C 174.780 174.780 176.403 -1.623 RESID 43 (L): CA 56.500 56.500 55.138 1.362 RESID 44 (D): N 121.320 121.320 120.920 0.400 RESID 44 (D): C 174.780 174.780 176.284 -1.504 RESID 44 (D): CA 56.500 56.500 55.535 0.965 RESID 45 (Y): N 120.640 120.640 121.036 -0.396 RESID 45 (Y): C 174.010 174.010 174.567 -0.557 RESID 45 (Y): CA 59.780 59.780 57.678 2.102 RESID 46 (V): N 120.490 120.490 119.087 1.403 RESID 46 (V): C 173.030 173.030 176.039 -3.009 RESID 46 (V): CA 60.050 60.050 62.541 -2.491 RESID 47 (L): N 120.990 120.990 119.984 1.006 RESID 47 (L): C 176.320 176.320 179.145 -2.825 RESID 47 (L): CA 56.700 56.700 56.617 0.083 RESID 48 (L): N 122.020 122.020 120.930 1.090 RESID 48 (L): C 174.670 174.670 175.796 -1.126 RESID 48 (L): CA 57.800 57.800 60.247 -2.447 RESID 50 (A): N 119.130 119.130 119.358 -0.228 RESID 50 (A): C 177.690 177.690 179.879 -2.189 RESID 50 (A): CA 54.680 54.680 54.775 -0.095 RESID 51 (L): N 122.780 122.780 119.165 3.615 RESID 51 (L): C 176.650 176.650 178.912 -2.262 RESID 51 (L): CA 57.570 57.570 58.138 -0.568 RESID 52 (A): N 123.870 123.870 122.660 1.210 RESID 52 (A): C 178.020 178.020 180.002 -1.982 RESID 52 (A): CA 53.730 53.730 55.214 -1.484 RESID 53 (I): N 120.070 120.070 119.595 0.475 RESID 53 (I): C 176.100 176.100 178.197 -2.097 RESID 53 (I): CA 63.300 63.300 64.965 -1.665 RESID 54 (F): N 117.590 117.590 119.332 -1.742 RESID 54 (F): C 175.960 175.960 178.147 -2.187 RESID 54 (F): CA 60.210 60.210 62.451 -2.241 RESID 55 (I): N 121.880 121.880 120.103 1.777 RESID 55 (I): C 176.870 176.870 178.631 -1.761 RESID 55 (I): CA 64.700 64.700 65.353 -0.653 RESID 57 (L): N 121.970 121.970 123.152 -1.182 RESID 57 (L): C 176.050 176.050 178.381 -2.331 RESID 57 (L): CA 56.250 56.250 57.836 -1.585 RESID 58 (T): N 121.370 121.370 114.276 7.094 RESID 58 (T): C 173.460 173.460 177.108 -3.648 RESID 58 (T): CA 66.340 66.340 65.965 0.375 RESID 59 (I): N 122.490 122.490 118.881 3.609 RESID 59 (I): C 175.990 175.990 177.490 -1.500 RESID 59 (I): CA 63.400 63.400 64.199 -0.799 RESID 60 (Y): N 120.950 120.950 122.626 -1.676 RESID 60 (Y): C 174.890 174.890 177.179 -2.289 RESID 60 (Y): CA 60.000 60.000 60.822 -0.822 RESID 61 (A): N 119.910 119.910 121.935 -2.025 RESID 61 (A): C 178.130 178.130 179.250 -1.120 RESID 61 (A): CA 54.640 54.640 55.050 -0.410 RESID 62 (I): N 122.480 122.480 117.894 4.586 RESID 62 (I): C 176.210 176.210 177.787 -1.577 RESID 62 (I): CA 64.200 64.200 64.189 0.011 RESID 63 (Q): N 118.550 118.550 117.513 1.037 RESID 63 (Q): C 176.980 176.980 178.530 -1.550 RESID 63 (Q): CA 55.740 55.740 58.690 -2.950 RESID 64 (R): N 120.750 120.750 118.573 2.177 RESID 64 (R): C 176.370 176.370 178.087 -1.717 RESID 64 (R): CA 56.660 56.660 58.262 -1.602 RESID 65 (K): N 120.970 120.970 119.623 1.347 RESID 65 (K): C 176.760 176.760 178.217 -1.457 RESID 65 (K): CA 57.100 57.100 59.883 -2.783 RESID 66 (R): N 121.030 121.030 117.535 3.495 RESID 66 (R): C 175.880 175.880 178.659 -2.779 RESID 66 (R): CA 56.300 56.300 58.803 -2.503 RESID 67 (Q): N 122.080 122.080 119.862 2.218 RESID 67 (Q): C 174.560 174.560 177.982 -3.422 RESID 67 (Q): CA 54.940 54.940 58.203 -3.263 RESID 68 (A): N 125.730 125.730 123.067 2.663 RESID 68 (A): C 176.500 176.500 179.725 -3.225 RESID 68 (A): CA 51.180 51.180 55.219 -4.039 RESID 69 (D): N 119.350 119.350 118.558 0.792 RESID 69 (D): C 174.900 174.900 178.466 -3.566 RESID 69 (D): CA 53.150 53.150 57.289 -4.139 N HA C CA CB H RESID 6 (T): 9.375 ----- -2.056 1.083 ----- ----- RESID 7 (L): 2.101 ----- -2.031 -2.251 ----- ----- RESID 8 (L): 3.354 ----- -3.046 -1.404 ----- ----- RESID 9 (R): 3.355 ----- -2.497 -1.588 ----- ----- RESID 10 (V): -1.126 ----- -1.270 -1.343 ----- ----- RESID 11 (S): 4.218 ----- -2.045 -0.579 ----- ----- RESID 12 (I): 2.259 ----- -1.157 -0.387 ----- ----- RESID 13 (I): 2.672 ----- -3.241 -1.509 ----- ----- RESID 15 (T): 5.950 ----- -1.948 -0.053 ----- ----- RESID 16 (T): 2.437 ----- -2.994 0.379 ----- ----- RESID 17 (L): 0.830 ----- -3.170 -1.894 ----- ----- RESID 18 (V): 2.508 ----- -1.559 -1.636 ----- ----- RESID 19 (A): -2.597 ----- -2.679 -1.648 ----- ----- RESID 20 (L): 3.322 ----- -2.459 -1.954 ----- ----- RESID 21 (S): -0.032 ----- -4.589 -3.195 ----- ----- RESID 22 (S): 4.141 ----- -2.686 -1.818 ----- ----- RESID 23 (F): -0.473 ----- -1.757 -2.802 ----- ----- RESID 24 (T): 2.883 ----- 0.329 -4.479 ----- ----- RESID 26 (V): 2.483 ----- -1.822 0.416 ----- ----- RESID 27 (L): 0.112 ----- -1.745 -1.643 ----- ----- RESID 28 (V): 0.830 ----- -3.488 -0.209 ----- ----- RESID 29 (I): 2.419 ----- -1.464 -1.333 ----- ----- RESID 30 (L): 1.487 ----- -2.584 -1.847 ----- ----- RESID 31 (L): 0.499 ----- -1.596 -1.391 ----- ----- RESID 33 (V): -0.170 ----- -3.899 -0.701 ----- ----- RESID 34 (V): 3.523 ----- -2.165 -1.567 ----- ----- RESID 36 (L): -1.139 ----- -1.995 -1.723 ----- ----- RESID 37 (S): 3.933 ----- -2.162 -1.792 ----- ----- RESID 38 (A): 1.102 ----- -2.016 -1.914 ----- ----- RESID 39 (L): -1.357 ----- -3.629 -2.363 ----- ----- RESID 40 (T): -8.207 ----- -3.403 -2.286 ----- ----- RESID 42 (Y): -0.871 ----- -2.034 -0.341 ----- ----- RESID 43 (L): 4.373 ----- -1.623 1.362 ----- ----- RESID 44 (D): 0.400 ----- -1.504 0.965 ----- ----- RESID 45 (Y): -0.396 ----- -0.557 2.102 ----- ----- RESID 46 (V): 1.403 ----- -3.009 -2.491 ----- ----- RESID 47 (L): 1.006 ----- -2.825 0.083 ----- ----- RESID 48 (L): 1.090 ----- -1.126 -2.447 ----- ----- RESID 50 (A): -0.228 ----- -2.189 -0.095 ----- ----- RESID 51 (L): 3.615 ----- -2.262 -0.568 ----- ----- RESID 52 (A): 1.210 ----- -1.982 -1.484 ----- ----- RESID 53 (I): 0.475 ----- -2.097 -1.665 ----- ----- RESID 54 (F): -1.742 ----- -2.187 -2.241 ----- ----- RESID 55 (I): 1.777 ----- -1.761 -0.653 ----- ----- RESID 57 (L): -1.182 ----- -2.331 -1.585 ----- ----- RESID 58 (T): 7.094 ----- -3.648 0.375 ----- ----- RESID 59 (I): 3.609 ----- -1.500 -0.799 ----- ----- RESID 60 (Y): -1.676 ----- -2.289 -0.822 ----- ----- RESID 61 (A): -2.025 ----- -1.120 -0.410 ----- ----- RESID 62 (I): 4.586 ----- -1.577 0.011 ----- ----- RESID 63 (Q): 1.037 ----- -1.550 -2.950 ----- ----- RESID 64 (R): 2.177 ----- -1.717 -1.602 ----- ----- RESID 65 (K): 1.347 ----- -1.457 -2.783 ----- ----- RESID 66 (R): 3.495 ----- -2.779 -2.503 ----- ----- RESID 67 (Q): 2.218 ----- -3.422 -3.263 ----- ----- RESID 68 (A): 2.663 ----- -3.225 -4.039 ----- ----- RESID 69 (D): 0.792 ----- -3.566 -4.139 ----- ----- DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 58 Average Difference: -1.581 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.395 ppm Count: 58 Average Difference: 2.217 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.890 ppm Count: 58 Average Difference: 1.328 +/- 1.356 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 117.047 3.853 RESID 5 (K): C 176.700 176.700 177.217 -0.517 RESID 5 (K): CA 58.780 58.780 58.270 0.510 RESID 6 (T): N 121.660 121.660 116.198 5.462 RESID 6 (T): C 173.630 173.630 176.423 -2.793 RESID 6 (T): CA 65.620 65.620 65.365 0.255 RESID 7 (L): N 124.020 124.020 121.852 2.168 RESID 7 (L): C 176.320 176.320 179.405 -3.085 RESID 7 (L): CA 56.090 56.090 58.109 -2.019 RESID 8 (L): N 122.080 122.080 120.525 1.555 RESID 8 (L): C 175.820 175.820 178.092 -2.272 RESID 8 (L): CA 56.180 56.180 57.597 -1.417 RESID 9 (R): N 120.750 120.750 118.400 2.350 RESID 9 (R): C 176.260 176.260 177.972 -1.712 RESID 9 (R): CA 56.590 56.590 59.413 -2.823 RESID 10 (V): N 119.300 119.300 118.877 0.423 RESID 10 (V): C 175.990 175.990 177.950 -1.960 RESID 10 (V): CA 64.090 64.090 66.400 -2.310 RESID 11 (S): N 120.480 120.480 116.162 4.318 RESID 11 (S): C 174.790 174.790 176.903 -2.113 RESID 11 (S): CA 61.550 61.550 61.998 -0.448 RESID 12 (I): N 125.380 125.380 124.194 1.186 RESID 12 (I): C 176.980 176.980 179.056 -2.076 RESID 12 (I): CA 63.850 63.850 64.168 -0.319 RESID 13 (I): N 122.450 122.450 120.494 1.956 RESID 13 (I): C 175.220 175.220 177.418 -2.198 RESID 13 (I): CA 63.910 63.910 63.775 0.135 RESID 15 (T): N 120.570 120.570 113.456 7.114 RESID 15 (T): C 174.670 174.670 176.749 -2.079 RESID 15 (T): CA 66.150 66.150 65.028 1.122 RESID 16 (T): N 120.300 120.300 119.382 0.918 RESID 16 (T): C 173.330 173.330 176.300 -2.970 RESID 16 (T): CA 65.950 65.950 67.566 -1.616 RESID 17 (L): N 123.250 123.250 119.565 3.685 RESID 17 (L): C 175.940 175.940 178.895 -2.955 RESID 17 (L): CA 56.290 56.290 58.501 -2.211 RESID 18 (V): N 120.680 120.680 119.922 0.758 RESID 18 (V): C 176.240 176.240 178.120 -1.880 RESID 18 (V): CA 64.840 64.840 66.116 -1.276 RESID 19 (A): N 120.350 120.350 123.520 -3.170 RESID 19 (A): C 177.010 177.010 181.001 -3.991 RESID 19 (A): CA 53.880 53.880 55.086 -1.206 RESID 20 (L): N 119.220 119.220 118.735 0.485 RESID 20 (L): C 177.090 177.090 179.622 -2.532 RESID 20 (L): CA 55.890 55.890 57.429 -1.539 RESID 21 (S): N 116.930 116.930 115.377 1.553 RESID 21 (S): C 172.150 172.150 177.000 -4.850 RESID 21 (S): CA 57.960 57.960 61.428 -3.468 RESID 22 (S): N 121.910 121.910 117.919 3.991 RESID 22 (S): C 172.440 172.440 174.896 -2.456 RESID 22 (S): CA 59.270 59.270 60.953 -1.683 RESID 23 (F): N 120.760 120.760 117.833 2.927 RESID 23 (F): C 175.110 175.110 176.444 -1.334 RESID 23 (F): CA 56.220 56.220 59.095 -2.875 RESID 24 (T): N 119.530 119.530 117.251 2.279 RESID 24 (T): C 174.140 174.140 173.715 0.425 RESID 24 (T): CA 63.380 63.380 69.187 -5.807 RESID 26 (V): N 120.730 120.730 118.600 2.130 RESID 26 (V): C 175.440 175.440 178.493 -3.053 RESID 26 (V): CA 65.460 65.460 65.943 -0.483 RESID 27 (L): N 120.380 120.380 119.356 1.024 RESID 27 (L): C 177.360 177.360 178.710 -1.350 RESID 27 (L): CA 56.180 56.180 57.998 -1.818 RESID 28 (V): N 120.420 120.420 119.305 1.115 RESID 28 (V): C 174.360 174.360 178.729 -4.369 RESID 28 (V): CA 66.370 66.370 66.920 -0.550 RESID 29 (I): N 121.960 121.960 120.745 1.215 RESID 29 (I): C 176.320 176.320 177.179 -0.859 RESID 29 (I): CA 63.700 63.700 64.555 -0.855 RESID 30 (L): N 122.400 122.400 120.375 2.025 RESID 30 (L): C 175.820 175.820 179.036 -3.216 RESID 30 (L): CA 56.790 56.790 58.042 -1.252 RESID 31 (L): N 118.640 118.640 117.952 0.688 RESID 31 (L): C 177.530 177.530 179.271 -1.741 RESID 31 (L): CA 56.700 56.700 57.805 -1.105 RESID 33 (V): N 123.000 123.000 120.032 2.968 RESID 33 (V): C 174.230 174.230 177.792 -3.562 RESID 33 (V): CA 65.950 65.950 65.350 0.600 RESID 34 (V): N 123.380 123.380 120.059 3.321 RESID 34 (V): C 176.160 176.160 179.031 -2.871 RESID 34 (V): CA 65.160 65.160 65.818 -0.658 RESID 36 (L): N 121.010 121.010 121.778 -0.768 RESID 36 (L): C 177.200 177.200 178.473 -1.273 RESID 36 (L): CA 55.890 55.890 57.062 -1.172 RESID 37 (S): N 119.220 119.220 115.574 3.646 RESID 37 (S): C 174.230 174.230 176.330 -2.100 RESID 37 (S): CA 59.900 59.900 61.784 -1.884 RESID 38 (A): N 125.190 125.190 124.450 0.740 RESID 38 (A): C 178.020 178.020 178.805 -0.785 RESID 38 (A): CA 53.060 53.060 54.662 -1.602 RESID 39 (L): N 118.060 118.060 116.997 1.063 RESID 39 (L): C 174.840 174.840 179.387 -4.547 RESID 39 (L): CA 55.150 55.150 57.220 -2.070 RESID 40 (T): N 104.520 104.520 109.812 -5.292 RESID 40 (T): C 171.370 171.370 177.182 -5.812 RESID 40 (T): CA 59.980 59.980 63.580 -3.600 RESID 42 (Y): N 120.780 120.780 124.650 -3.870 RESID 42 (Y): C 172.920 172.920 176.382 -3.462 RESID 42 (Y): CA 57.310 57.310 59.626 -2.316 RESID 43 (L): N 123.030 123.030 127.531 -4.501 RESID 43 (L): C 174.780 174.780 176.289 -1.509 RESID 43 (L): CA 56.500 56.500 54.505 1.995 RESID 44 (D): N 121.320 121.320 119.537 1.783 RESID 44 (D): C 174.780 174.780 176.958 -2.178 RESID 44 (D): CA 56.500 56.500 56.151 0.349 RESID 45 (Y): N 120.640 120.640 116.753 3.887 RESID 45 (Y): C 174.010 174.010 174.714 -0.704 RESID 45 (Y): CA 59.780 59.780 56.732 3.048 RESID 46 (V): N 120.490 120.490 117.369 3.121 RESID 46 (V): C 173.030 173.030 175.857 -2.827 RESID 46 (V): CA 60.050 60.050 62.281 -2.231 RESID 47 (L): N 120.990 120.990 121.178 -0.188 RESID 47 (L): C 176.320 176.320 178.216 -1.896 RESID 47 (L): CA 56.700 56.700 57.163 -0.463 RESID 48 (L): N 122.020 122.020 120.253 1.767 RESID 48 (L): C 174.670 174.670 176.894 -2.224 RESID 48 (L): CA 57.800 57.800 60.186 -2.386 RESID 50 (A): N 119.130 119.130 120.842 -1.712 RESID 50 (A): C 177.690 177.690 179.493 -1.803 RESID 50 (A): CA 54.680 54.680 54.591 0.089 RESID 51 (L): N 122.780 122.780 118.907 3.873 RESID 51 (L): C 176.650 176.650 178.536 -1.886 RESID 51 (L): CA 57.570 57.570 57.138 0.432 RESID 52 (A): N 123.870 123.870 122.301 1.569 RESID 52 (A): C 178.020 178.020 179.562 -1.542 RESID 52 (A): CA 53.730 53.730 54.996 -1.266 RESID 53 (I): N 120.070 120.070 118.455 1.615 RESID 53 (I): C 176.100 176.100 177.677 -1.577 RESID 53 (I): CA 63.300 63.300 65.075 -1.775 RESID 54 (F): N 117.590 117.590 119.869 -2.279 RESID 54 (F): C 175.960 175.960 177.695 -1.735 RESID 54 (F): CA 60.210 60.210 62.212 -2.002 RESID 55 (I): N 121.880 121.880 119.200 2.680 RESID 55 (I): C 176.870 176.870 178.731 -1.861 RESID 55 (I): CA 64.700 64.700 62.651 2.049 RESID 57 (L): N 121.970 121.970 122.575 -0.605 RESID 57 (L): C 176.050 176.050 179.301 -3.251 RESID 57 (L): CA 56.250 56.250 58.270 -2.019 RESID 58 (T): N 121.370 121.370 114.469 6.901 RESID 58 (T): C 173.460 173.460 176.823 -3.363 RESID 58 (T): CA 66.340 66.340 66.112 0.228 RESID 59 (I): N 122.490 122.490 119.056 3.434 RESID 59 (I): C 175.990 175.990 178.010 -2.020 RESID 59 (I): CA 63.400 63.400 63.937 -0.537 RESID 60 (Y): N 120.950 120.950 122.408 -1.458 RESID 60 (Y): C 174.890 174.890 176.619 -1.729 RESID 60 (Y): CA 60.000 60.000 61.735 -1.735 RESID 61 (A): N 119.910 119.910 121.582 -1.672 RESID 61 (A): C 178.130 178.130 179.406 -1.276 RESID 61 (A): CA 54.640 54.640 54.800 -0.160 RESID 62 (I): N 122.480 122.480 117.501 4.979 RESID 62 (I): C 176.210 176.210 177.667 -1.457 RESID 62 (I): CA 64.200 64.200 63.553 0.647 RESID 63 (Q): N 118.550 118.550 118.665 -0.115 RESID 63 (Q): C 176.980 176.980 178.603 -1.623 RESID 63 (Q): CA 55.740 55.740 58.744 -3.004 RESID 64 (R): N 120.750 120.750 117.096 3.654 RESID 64 (R): C 176.370 176.370 178.180 -1.810 RESID 64 (R): CA 56.660 56.660 56.874 -0.214 RESID 65 (K): N 120.970 120.970 120.339 0.631 RESID 65 (K): C 176.760 176.760 178.785 -2.025 RESID 65 (K): CA 57.100 57.100 59.379 -2.279 RESID 66 (R): N 121.030 121.030 117.638 3.392 RESID 66 (R): C 175.880 175.880 178.845 -2.965 RESID 66 (R): CA 56.300 56.300 58.967 -2.667 RESID 67 (Q): N 122.080 122.080 119.673 2.407 RESID 67 (Q): C 174.560 174.560 177.776 -3.216 RESID 67 (Q): CA 54.940 54.940 58.855 -3.915 RESID 68 (A): N 125.730 125.730 121.475 4.255 RESID 68 (A): C 176.500 176.500 178.435 -1.935 RESID 68 (A): CA 51.180 51.180 55.537 -4.357 RESID 69 (D): N 119.350 119.350 117.154 2.196 RESID 69 (D): C 174.900 174.900 178.233 -3.333 RESID 69 (D): CA 53.150 53.150 56.227 -3.077 N HA C CA CB H RESID 6 (T): 5.462 ----- -2.793 0.255 ----- ----- RESID 7 (L): 2.168 ----- -3.085 -2.019 ----- ----- RESID 8 (L): 1.555 ----- -2.272 -1.417 ----- ----- RESID 9 (R): 2.350 ----- -1.712 -2.823 ----- ----- RESID 10 (V): 0.423 ----- -1.960 -2.310 ----- ----- RESID 11 (S): 4.318 ----- -2.113 -0.448 ----- ----- RESID 12 (I): 1.186 ----- -2.076 -0.319 ----- ----- RESID 13 (I): 1.956 ----- -2.198 0.135 ----- ----- RESID 15 (T): 7.114 ----- -2.079 1.122 ----- ----- RESID 16 (T): 0.918 ----- -2.970 -1.616 ----- ----- RESID 17 (L): 3.685 ----- -2.955 -2.211 ----- ----- RESID 18 (V): 0.758 ----- -1.880 -1.276 ----- ----- RESID 19 (A): -3.170 ----- -3.991 -1.206 ----- ----- RESID 20 (L): 0.485 ----- -2.532 -1.539 ----- ----- RESID 21 (S): 1.553 ----- -4.850 -3.468 ----- ----- RESID 22 (S): 3.991 ----- -2.456 -1.683 ----- ----- RESID 23 (F): 2.927 ----- -1.334 -2.875 ----- ----- RESID 24 (T): 2.279 ----- 0.425 -5.807 ----- ----- RESID 26 (V): 2.130 ----- -3.053 -0.483 ----- ----- RESID 27 (L): 1.024 ----- -1.350 -1.818 ----- ----- RESID 28 (V): 1.115 ----- -4.369 -0.550 ----- ----- RESID 29 (I): 1.215 ----- -0.859 -0.855 ----- ----- RESID 30 (L): 2.025 ----- -3.216 -1.252 ----- ----- RESID 31 (L): 0.688 ----- -1.741 -1.105 ----- ----- RESID 33 (V): 2.968 ----- -3.562 0.600 ----- ----- RESID 34 (V): 3.321 ----- -2.871 -0.658 ----- ----- RESID 36 (L): -0.768 ----- -1.273 -1.172 ----- ----- RESID 37 (S): 3.646 ----- -2.100 -1.884 ----- ----- RESID 38 (A): 0.740 ----- -0.785 -1.602 ----- ----- RESID 39 (L): 1.063 ----- -4.547 -2.070 ----- ----- RESID 40 (T): -5.292 ----- -5.812 -3.600 ----- ----- RESID 42 (Y): -3.870 ----- -3.462 -2.316 ----- ----- RESID 43 (L): -4.501 ----- -1.509 1.995 ----- ----- RESID 44 (D): 1.783 ----- -2.178 0.349 ----- ----- RESID 45 (Y): 3.887 ----- -0.704 3.048 ----- ----- RESID 46 (V): 3.121 ----- -2.827 -2.231 ----- ----- RESID 47 (L): -0.188 ----- -1.896 -0.463 ----- ----- RESID 48 (L): 1.767 ----- -2.224 -2.386 ----- ----- RESID 50 (A): -1.712 ----- -1.803 0.089 ----- ----- RESID 51 (L): 3.873 ----- -1.886 0.432 ----- ----- RESID 52 (A): 1.569 ----- -1.542 -1.266 ----- ----- RESID 53 (I): 1.615 ----- -1.577 -1.775 ----- ----- RESID 54 (F): -2.279 ----- -1.735 -2.002 ----- ----- RESID 55 (I): 2.680 ----- -1.861 2.049 ----- ----- RESID 57 (L): -0.605 ----- -3.251 -2.019 ----- ----- RESID 58 (T): 6.901 ----- -3.363 0.228 ----- ----- RESID 59 (I): 3.434 ----- -2.020 -0.537 ----- ----- RESID 60 (Y): -1.458 ----- -1.729 -1.735 ----- ----- RESID 61 (A): -1.672 ----- -1.276 -0.160 ----- ----- RESID 62 (I): 4.979 ----- -1.457 0.647 ----- ----- RESID 63 (Q): -0.115 ----- -1.623 -3.004 ----- ----- RESID 64 (R): 3.654 ----- -1.810 -0.214 ----- ----- RESID 65 (K): 0.631 ----- -2.025 -2.279 ----- ----- RESID 66 (R): 3.392 ----- -2.965 -2.667 ----- ----- RESID 67 (Q): 2.407 ----- -3.216 -3.915 ----- ----- RESID 68 (A): 4.255 ----- -1.935 -4.357 ----- ----- RESID 69 (D): 2.196 ----- -3.333 -3.077 ----- ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 58 Average Difference: -1.611 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.558 ppm Count: 58 Average Difference: 2.312 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 2.033 ppm Count: 58 Average Difference: 1.259 +/- 1.611 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 117.604 3.296 RESID 5 (K): C 176.700 176.700 176.967 -0.267 RESID 5 (K): CA 58.780 58.780 58.475 0.305 RESID 6 (T): N 121.660 121.660 111.023 10.637 RESID 6 (T): C 173.630 173.630 175.537 -1.907 RESID 6 (T): CA 65.620 65.620 63.445 2.175 RESID 7 (L): N 124.020 124.020 123.298 0.722 RESID 7 (L): C 176.320 176.320 179.004 -2.684 RESID 7 (L): CA 56.090 56.090 58.407 -2.317 RESID 8 (L): N 122.080 122.080 118.379 3.701 RESID 8 (L): C 175.820 175.820 179.489 -3.669 RESID 8 (L): CA 56.180 56.180 57.530 -1.350 RESID 9 (R): N 120.750 120.750 119.660 1.090 RESID 9 (R): C 176.260 176.260 178.524 -2.264 RESID 9 (R): CA 56.590 56.590 58.932 -2.342 RESID 10 (V): N 119.300 119.300 119.559 -0.259 RESID 10 (V): C 175.990 175.990 177.299 -1.309 RESID 10 (V): CA 64.090 64.090 65.936 -1.846 RESID 11 (S): N 120.480 120.480 114.985 5.495 RESID 11 (S): C 174.790 174.790 176.642 -1.852 RESID 11 (S): CA 61.550 61.550 61.565 -0.015 RESID 12 (I): N 125.380 125.380 120.955 4.425 RESID 12 (I): C 176.980 176.980 178.197 -1.217 RESID 12 (I): CA 63.850 63.850 63.917 -0.067 RESID 13 (I): N 122.450 122.450 116.187 6.263 RESID 13 (I): C 175.220 175.220 178.310 -3.090 RESID 13 (I): CA 63.910 63.910 64.537 -0.627 RESID 15 (T): N 120.570 120.570 117.411 3.159 RESID 15 (T): C 174.670 174.670 176.292 -1.622 RESID 15 (T): CA 66.150 66.150 65.754 0.396 RESID 16 (T): N 120.300 120.300 116.607 3.693 RESID 16 (T): C 173.330 173.330 175.666 -2.336 RESID 16 (T): CA 65.950 65.950 66.203 -0.253 RESID 17 (L): N 123.250 123.250 121.941 1.309 RESID 17 (L): C 175.940 175.940 179.159 -3.219 RESID 17 (L): CA 56.290 56.290 57.821 -1.531 RESID 18 (V): N 120.680 120.680 119.016 1.664 RESID 18 (V): C 176.240 176.240 177.734 -1.494 RESID 18 (V): CA 64.840 64.840 66.398 -1.558 RESID 19 (A): N 120.350 120.350 122.760 -2.410 RESID 19 (A): C 177.010 177.010 179.852 -2.842 RESID 19 (A): CA 53.880 53.880 54.967 -1.087 RESID 20 (L): N 119.220 119.220 115.876 3.344 RESID 20 (L): C 177.090 177.090 179.168 -2.078 RESID 20 (L): CA 55.890 55.890 57.786 -1.896 RESID 21 (S): N 116.930 116.930 117.319 -0.389 RESID 21 (S): C 172.150 172.150 176.826 -4.676 RESID 21 (S): CA 57.960 57.960 61.954 -3.994 RESID 22 (S): N 121.910 121.910 117.616 4.294 RESID 22 (S): C 172.440 172.440 175.503 -3.063 RESID 22 (S): CA 59.270 59.270 60.811 -1.541 RESID 23 (F): N 120.760 120.760 119.357 1.403 RESID 23 (F): C 175.110 175.110 176.870 -1.760 RESID 23 (F): CA 56.220 56.220 59.041 -2.821 RESID 24 (T): N 119.530 119.530 115.571 3.959 RESID 24 (T): C 174.140 174.140 173.853 0.287 RESID 24 (T): CA 63.380 63.380 67.416 -4.036 RESID 26 (V): N 120.730 120.730 118.119 2.611 RESID 26 (V): C 175.440 175.440 177.789 -2.349 RESID 26 (V): CA 65.460 65.460 66.207 -0.747 RESID 27 (L): N 120.380 120.380 119.367 1.013 RESID 27 (L): C 177.360 177.360 178.629 -1.269 RESID 27 (L): CA 56.180 56.180 57.636 -1.456 RESID 28 (V): N 120.420 120.420 119.266 1.154 RESID 28 (V): C 174.360 174.360 177.997 -3.637 RESID 28 (V): CA 66.370 66.370 67.063 -0.693 RESID 29 (I): N 121.960 121.960 118.889 3.071 RESID 29 (I): C 176.320 176.320 177.087 -0.767 RESID 29 (I): CA 63.700 63.700 64.179 -0.479 RESID 30 (L): N 122.400 122.400 121.132 1.268 RESID 30 (L): C 175.820 175.820 178.737 -2.917 RESID 30 (L): CA 56.790 56.790 58.049 -1.259 RESID 31 (L): N 118.640 118.640 118.433 0.207 RESID 31 (L): C 177.530 177.530 179.229 -1.699 RESID 31 (L): CA 56.700 56.700 58.249 -1.549 RESID 33 (V): N 123.000 123.000 120.318 2.682 RESID 33 (V): C 174.230 174.230 177.793 -3.563 RESID 33 (V): CA 65.950 65.950 65.119 0.831 RESID 34 (V): N 123.380 123.380 119.647 3.733 RESID 34 (V): C 176.160 176.160 178.572 -2.412 RESID 34 (V): CA 65.160 65.160 65.848 -0.688 RESID 36 (L): N 121.010 121.010 121.338 -0.328 RESID 36 (L): C 177.200 177.200 178.299 -1.099 RESID 36 (L): CA 55.890 55.890 57.094 -1.204 RESID 37 (S): N 119.220 119.220 116.064 3.156 RESID 37 (S): C 174.230 174.230 176.489 -2.259 RESID 37 (S): CA 59.900 59.900 61.350 -1.450 RESID 38 (A): N 125.190 125.190 125.146 0.044 RESID 38 (A): C 178.020 178.020 179.151 -1.131 RESID 38 (A): CA 53.060 53.060 54.728 -1.669 RESID 39 (L): N 118.060 118.060 117.318 0.742 RESID 39 (L): C 174.840 174.840 179.146 -4.306 RESID 39 (L): CA 55.150 55.150 57.148 -1.998 RESID 40 (T): N 104.520 104.520 111.373 -6.853 RESID 40 (T): C 171.370 171.370 175.637 -4.267 RESID 40 (T): CA 59.980 59.980 63.271 -3.291 RESID 42 (Y): N 120.780 120.780 116.925 3.855 RESID 42 (Y): C 172.920 172.920 174.792 -1.872 RESID 42 (Y): CA 57.310 57.310 54.346 2.964 RESID 43 (L): N 123.030 123.030 122.079 0.951 RESID 43 (L): C 174.780 174.780 177.026 -2.246 RESID 43 (L): CA 56.500 56.500 55.739 0.761 RESID 44 (D): N 121.320 121.320 119.688 1.632 RESID 44 (D): C 174.780 174.780 177.151 -2.371 RESID 44 (D): CA 56.500 56.500 56.712 -0.212 RESID 45 (Y): N 120.640 120.640 118.564 2.076 RESID 45 (Y): C 174.010 174.010 175.391 -1.381 RESID 45 (Y): CA 59.780 59.780 58.427 1.353 RESID 46 (V): N 120.490 120.490 116.465 4.025 RESID 46 (V): C 173.030 173.030 175.680 -2.650 RESID 46 (V): CA 60.050 60.050 62.519 -2.469 RESID 47 (L): N 120.990 120.990 122.740 -1.750 RESID 47 (L): C 176.320 176.320 177.530 -1.210 RESID 47 (L): CA 56.700 56.700 57.953 -1.253 RESID 48 (L): N 122.020 122.020 119.918 2.102 RESID 48 (L): C 174.670 174.670 176.402 -1.732 RESID 48 (L): CA 57.800 57.800 59.426 -1.626 RESID 50 (A): N 119.130 119.130 119.970 -0.840 RESID 50 (A): C 177.690 177.690 179.630 -1.940 RESID 50 (A): CA 54.680 54.680 54.774 -0.094 RESID 51 (L): N 122.780 122.780 119.670 3.110 RESID 51 (L): C 176.650 176.650 178.386 -1.736 RESID 51 (L): CA 57.570 57.570 57.633 -0.063 RESID 52 (A): N 123.870 123.870 122.157 1.713 RESID 52 (A): C 178.020 178.020 179.485 -1.465 RESID 52 (A): CA 53.730 53.730 55.351 -1.621 RESID 53 (I): N 120.070 120.070 119.519 0.551 RESID 53 (I): C 176.100 176.100 177.833 -1.733 RESID 53 (I): CA 63.300 63.300 63.957 -0.657 RESID 54 (F): N 117.590 117.590 118.766 -1.176 RESID 54 (F): C 175.960 175.960 178.156 -2.196 RESID 54 (F): CA 60.210 60.210 62.426 -2.216 RESID 55 (I): N 121.880 121.880 119.254 2.626 RESID 55 (I): C 176.870 176.870 178.484 -1.614 RESID 55 (I): CA 64.700 64.700 64.228 0.472 RESID 57 (L): N 121.970 121.970 122.017 -0.047 RESID 57 (L): C 176.050 176.050 178.602 -2.552 RESID 57 (L): CA 56.250 56.250 57.825 -1.575 RESID 58 (T): N 121.370 121.370 115.468 5.902 RESID 58 (T): C 173.460 173.460 177.244 -3.784 RESID 58 (T): CA 66.340 66.340 67.485 -1.145 RESID 59 (I): N 122.490 122.490 122.492 -0.002 RESID 59 (I): C 175.990 175.990 176.987 -0.997 RESID 59 (I): CA 63.400 63.400 63.845 -0.445 RESID 60 (Y): N 120.950 120.950 120.498 0.452 RESID 60 (Y): C 174.890 174.890 177.339 -2.449 RESID 60 (Y): CA 60.000 60.000 61.784 -1.784 RESID 61 (A): N 119.910 119.910 122.429 -2.519 RESID 61 (A): C 178.130 178.130 179.121 -0.991 RESID 61 (A): CA 54.640 54.640 55.250 -0.610 RESID 62 (I): N 122.480 122.480 117.933 4.547 RESID 62 (I): C 176.210 176.210 178.220 -2.010 RESID 62 (I): CA 64.200 64.200 63.490 0.709 RESID 63 (Q): N 118.550 118.550 118.690 -0.140 RESID 63 (Q): C 176.980 176.980 178.533 -1.553 RESID 63 (Q): CA 55.740 55.740 58.915 -3.175 RESID 64 (R): N 120.750 120.750 119.325 1.425 RESID 64 (R): C 176.370 176.370 178.145 -1.775 RESID 64 (R): CA 56.660 56.660 58.310 -1.650 RESID 65 (K): N 120.970 120.970 119.403 1.567 RESID 65 (K): C 176.760 176.760 178.924 -2.164 RESID 65 (K): CA 57.100 57.100 59.906 -2.806 RESID 66 (R): N 121.030 121.030 117.495 3.535 RESID 66 (R): C 175.880 175.880 179.035 -3.155 RESID 66 (R): CA 56.300 56.300 59.172 -2.872 RESID 67 (Q): N 122.080 122.080 119.134 2.946 RESID 67 (Q): C 174.560 174.560 178.256 -3.696 RESID 67 (Q): CA 54.940 54.940 58.531 -3.591 RESID 68 (A): N 125.730 125.730 122.593 3.137 RESID 68 (A): C 176.500 176.500 179.361 -2.861 RESID 68 (A): CA 51.180 51.180 55.505 -4.325 RESID 69 (D): N 119.350 119.350 119.828 -0.478 RESID 69 (D): C 174.900 174.900 178.574 -3.674 RESID 69 (D): CA 53.150 53.150 57.350 -4.200 N HA C CA CB H RESID 6 (T): 10.637 ----- -1.907 2.175 ----- ----- RESID 7 (L): 0.722 ----- -2.684 -2.317 ----- ----- RESID 8 (L): 3.701 ----- -3.669 -1.350 ----- ----- RESID 9 (R): 1.090 ----- -2.264 -2.342 ----- ----- RESID 10 (V): -0.259 ----- -1.309 -1.846 ----- ----- RESID 11 (S): 5.495 ----- -1.852 -0.015 ----- ----- RESID 12 (I): 4.425 ----- -1.217 -0.067 ----- ----- RESID 13 (I): 6.263 ----- -3.090 -0.627 ----- ----- RESID 15 (T): 3.159 ----- -1.622 0.396 ----- ----- RESID 16 (T): 3.693 ----- -2.336 -0.253 ----- ----- RESID 17 (L): 1.309 ----- -3.219 -1.531 ----- ----- RESID 18 (V): 1.664 ----- -1.494 -1.558 ----- ----- RESID 19 (A): -2.410 ----- -2.842 -1.087 ----- ----- RESID 20 (L): 3.344 ----- -2.078 -1.896 ----- ----- RESID 21 (S): -0.389 ----- -4.676 -3.994 ----- ----- RESID 22 (S): 4.294 ----- -3.063 -1.541 ----- ----- RESID 23 (F): 1.403 ----- -1.760 -2.821 ----- ----- RESID 24 (T): 3.959 ----- 0.287 -4.036 ----- ----- RESID 26 (V): 2.611 ----- -2.349 -0.747 ----- ----- RESID 27 (L): 1.013 ----- -1.269 -1.456 ----- ----- RESID 28 (V): 1.154 ----- -3.637 -0.693 ----- ----- RESID 29 (I): 3.071 ----- -0.767 -0.479 ----- ----- RESID 30 (L): 1.268 ----- -2.917 -1.259 ----- ----- RESID 31 (L): 0.207 ----- -1.699 -1.549 ----- ----- RESID 33 (V): 2.682 ----- -3.563 0.831 ----- ----- RESID 34 (V): 3.733 ----- -2.412 -0.688 ----- ----- RESID 36 (L): -0.328 ----- -1.099 -1.204 ----- ----- RESID 37 (S): 3.156 ----- -2.259 -1.450 ----- ----- RESID 38 (A): 0.044 ----- -1.131 -1.669 ----- ----- RESID 39 (L): 0.742 ----- -4.306 -1.998 ----- ----- RESID 40 (T): -6.853 ----- -4.267 -3.291 ----- ----- RESID 42 (Y): 3.855 ----- -1.872 2.964 ----- ----- RESID 43 (L): 0.951 ----- -2.246 0.761 ----- ----- RESID 44 (D): 1.632 ----- -2.371 -0.212 ----- ----- RESID 45 (Y): 2.076 ----- -1.381 1.353 ----- ----- RESID 46 (V): 4.025 ----- -2.650 -2.469 ----- ----- RESID 47 (L): -1.750 ----- -1.210 -1.253 ----- ----- RESID 48 (L): 2.102 ----- -1.732 -1.626 ----- ----- RESID 50 (A): -0.840 ----- -1.940 -0.094 ----- ----- RESID 51 (L): 3.110 ----- -1.736 -0.063 ----- ----- RESID 52 (A): 1.713 ----- -1.465 -1.621 ----- ----- RESID 53 (I): 0.551 ----- -1.733 -0.657 ----- ----- RESID 54 (F): -1.176 ----- -2.196 -2.216 ----- ----- RESID 55 (I): 2.626 ----- -1.614 0.472 ----- ----- RESID 57 (L): -0.047 ----- -2.552 -1.575 ----- ----- RESID 58 (T): 5.902 ----- -3.784 -1.145 ----- ----- RESID 59 (I): -0.002 ----- -0.997 -0.445 ----- ----- RESID 60 (Y): 0.452 ----- -2.449 -1.784 ----- ----- RESID 61 (A): -2.519 ----- -0.991 -0.610 ----- ----- RESID 62 (I): 4.547 ----- -2.010 0.709 ----- ----- RESID 63 (Q): -0.140 ----- -1.553 -3.175 ----- ----- RESID 64 (R): 1.425 ----- -1.775 -1.650 ----- ----- RESID 65 (K): 1.567 ----- -2.164 -2.806 ----- ----- RESID 66 (R): 3.535 ----- -3.155 -2.872 ----- ----- RESID 67 (Q): 2.946 ----- -3.696 -3.591 ----- ----- RESID 68 (A): 3.137 ----- -2.861 -4.325 ----- ----- RESID 69 (D): -0.478 ----- -3.674 -4.200 ----- ----- DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 58 Average Difference: -1.846 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.434 ppm Count: 58 Average Difference: 2.216 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.945 ppm Count: 58 Average Difference: 1.245 +/- 1.507 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 122.484 -1.584 RESID 5 (K): C 176.700 176.700 176.736 -0.036 RESID 5 (K): CA 58.780 58.780 58.565 0.215 RESID 6 (T): N 121.660 121.660 111.736 9.924 RESID 6 (T): C 173.630 173.630 175.704 -2.074 RESID 6 (T): CA 65.620 65.620 62.950 2.670 RESID 7 (L): N 124.020 124.020 120.870 3.150 RESID 7 (L): C 176.320 176.320 178.553 -2.233 RESID 7 (L): CA 56.090 56.090 57.243 -1.153 RESID 8 (L): N 122.080 122.080 119.510 2.570 RESID 8 (L): C 175.820 175.820 179.031 -3.211 RESID 8 (L): CA 56.180 56.180 57.102 -0.923 RESID 9 (R): N 120.750 120.750 118.345 2.405 RESID 9 (R): C 176.260 176.260 178.546 -2.286 RESID 9 (R): CA 56.590 56.590 58.279 -1.689 RESID 10 (V): N 119.300 119.300 121.049 -1.749 RESID 10 (V): C 175.990 175.990 177.383 -1.393 RESID 10 (V): CA 64.090 64.090 65.608 -1.518 RESID 11 (S): N 120.480 120.480 115.795 4.685 RESID 11 (S): C 174.790 174.790 177.363 -2.573 RESID 11 (S): CA 61.550 61.550 62.439 -0.889 RESID 12 (I): N 125.380 125.380 122.360 3.020 RESID 12 (I): C 176.980 176.980 178.421 -1.441 RESID 12 (I): CA 63.850 63.850 64.724 -0.874 RESID 13 (I): N 122.450 122.450 120.065 2.385 RESID 13 (I): C 175.220 175.220 178.421 -3.201 RESID 13 (I): CA 63.910 63.910 65.186 -1.276 RESID 15 (T): N 120.570 120.570 113.483 7.087 RESID 15 (T): C 174.670 174.670 176.760 -2.090 RESID 15 (T): CA 66.150 66.150 65.671 0.479 RESID 16 (T): N 120.300 120.300 119.107 1.193 RESID 16 (T): C 173.330 173.330 175.984 -2.654 RESID 16 (T): CA 65.950 65.950 66.067 -0.117 RESID 17 (L): N 123.250 123.250 123.140 0.110 RESID 17 (L): C 175.940 175.940 177.761 -1.821 RESID 17 (L): CA 56.290 56.290 58.303 -2.013 RESID 18 (V): N 120.680 120.680 114.265 6.415 RESID 18 (V): C 176.240 176.240 177.639 -1.399 RESID 18 (V): CA 64.840 64.840 65.495 -0.655 RESID 19 (A): N 120.350 120.350 123.494 -3.144 RESID 19 (A): C 177.010 177.010 180.249 -3.239 RESID 19 (A): CA 53.880 53.880 55.153 -1.273 RESID 20 (L): N 119.220 119.220 117.971 1.249 RESID 20 (L): C 177.090 177.090 179.673 -2.583 RESID 20 (L): CA 55.890 55.890 57.234 -1.344 RESID 21 (S): N 116.930 116.930 115.515 1.415 RESID 21 (S): C 172.150 172.150 176.702 -4.552 RESID 21 (S): CA 57.960 57.960 61.413 -3.454 RESID 22 (S): N 121.910 121.910 117.461 4.449 RESID 22 (S): C 172.440 172.440 175.169 -2.729 RESID 22 (S): CA 59.270 59.270 60.760 -1.490 RESID 23 (F): N 120.760 120.760 119.941 0.819 RESID 23 (F): C 175.110 175.110 177.169 -2.059 RESID 23 (F): CA 56.220 56.220 59.770 -3.550 RESID 24 (T): N 119.530 119.530 116.727 2.803 RESID 24 (T): C 174.140 174.140 173.787 0.353 RESID 24 (T): CA 63.380 63.380 67.661 -4.281 RESID 26 (V): N 120.730 120.730 114.436 6.294 RESID 26 (V): C 175.440 175.440 177.486 -2.046 RESID 26 (V): CA 65.460 65.460 65.655 -0.195 RESID 27 (L): N 120.380 120.380 121.656 -1.276 RESID 27 (L): C 177.360 177.360 179.409 -2.049 RESID 27 (L): CA 56.180 56.180 57.539 -1.359 RESID 28 (V): N 120.420 120.420 118.970 1.450 RESID 28 (V): C 174.360 174.360 177.371 -3.011 RESID 28 (V): CA 66.370 66.370 66.508 -0.138 RESID 29 (I): N 121.960 121.960 120.154 1.806 RESID 29 (I): C 176.320 176.320 177.192 -0.872 RESID 29 (I): CA 63.700 63.700 64.709 -1.009 RESID 30 (L): N 122.400 122.400 119.174 3.226 RESID 30 (L): C 175.820 175.820 179.141 -3.321 RESID 30 (L): CA 56.790 56.790 58.079 -1.289 RESID 31 (L): N 118.640 118.640 119.955 -1.315 RESID 31 (L): C 177.530 177.530 178.970 -1.440 RESID 31 (L): CA 56.700 56.700 57.878 -1.178 RESID 33 (V): N 123.000 123.000 122.397 0.603 RESID 33 (V): C 174.230 174.230 177.870 -3.640 RESID 33 (V): CA 65.950 65.950 65.953 -0.003 RESID 34 (V): N 123.380 123.380 118.459 4.921 RESID 34 (V): C 176.160 176.160 178.122 -1.962 RESID 34 (V): CA 65.160 65.160 66.421 -1.261 RESID 36 (L): N 121.010 121.010 120.848 0.162 RESID 36 (L): C 177.200 177.200 178.332 -1.132 RESID 36 (L): CA 55.890 55.890 57.362 -1.472 RESID 37 (S): N 119.220 119.220 115.081 4.139 RESID 37 (S): C 174.230 174.230 176.705 -2.475 RESID 37 (S): CA 59.900 59.900 61.101 -1.201 RESID 38 (A): N 125.190 125.190 125.193 -0.003 RESID 38 (A): C 178.020 178.020 179.096 -1.076 RESID 38 (A): CA 53.060 53.060 54.832 -1.772 RESID 39 (L): N 118.060 118.060 117.468 0.592 RESID 39 (L): C 174.840 174.840 179.093 -4.253 RESID 39 (L): CA 55.150 55.150 57.506 -2.356 RESID 40 (T): N 104.520 104.520 108.351 -3.831 RESID 40 (T): C 171.370 171.370 176.083 -4.713 RESID 40 (T): CA 59.980 59.980 62.455 -2.475 RESID 42 (Y): N 120.780 120.780 117.296 3.484 RESID 42 (Y): C 172.920 172.920 174.758 -1.838 RESID 42 (Y): CA 57.310 57.310 54.452 2.858 RESID 43 (L): N 123.030 123.030 117.852 5.178 RESID 43 (L): C 174.780 174.780 176.790 -2.010 RESID 43 (L): CA 56.500 56.500 54.779 1.721 RESID 44 (D): N 121.320 121.320 121.856 -0.536 RESID 44 (D): C 174.780 174.780 176.656 -1.876 RESID 44 (D): CA 56.500 56.500 56.196 0.304 RESID 45 (Y): N 120.640 120.640 118.813 1.827 RESID 45 (Y): C 174.010 174.010 175.427 -1.417 RESID 45 (Y): CA 59.780 59.780 57.930 1.850 RESID 46 (V): N 120.490 120.490 113.493 6.997 RESID 46 (V): C 173.030 173.030 176.110 -3.080 RESID 46 (V): CA 60.050 60.050 62.220 -2.170 RESID 47 (L): N 120.990 120.990 118.037 2.953 RESID 47 (L): C 176.320 176.320 178.186 -1.866 RESID 47 (L): CA 56.700 56.700 57.427 -0.727 RESID 48 (L): N 122.020 122.020 121.424 0.596 RESID 48 (L): C 174.670 174.670 176.532 -1.862 RESID 48 (L): CA 57.800 57.800 58.662 -0.862 RESID 50 (A): N 119.130 119.130 120.811 -1.681 RESID 50 (A): C 177.690 177.690 179.083 -1.393 RESID 50 (A): CA 54.680 54.680 54.514 0.166 RESID 51 (L): N 122.780 122.780 120.207 2.573 RESID 51 (L): C 176.650 176.650 178.105 -1.455 RESID 51 (L): CA 57.570 57.570 57.281 0.289 RESID 52 (A): N 123.870 123.870 122.548 1.322 RESID 52 (A): C 178.020 178.020 179.675 -1.655 RESID 52 (A): CA 53.730 53.730 55.014 -1.284 RESID 53 (I): N 120.070 120.070 118.621 1.449 RESID 53 (I): C 176.100 176.100 177.315 -1.215 RESID 53 (I): CA 63.300 63.300 64.580 -1.280 RESID 54 (F): N 117.590 117.590 119.260 -1.670 RESID 54 (F): C 175.960 175.960 178.202 -2.242 RESID 54 (F): CA 60.210 60.210 62.627 -2.417 RESID 55 (I): N 121.880 121.880 120.039 1.841 RESID 55 (I): C 176.870 176.870 178.624 -1.754 RESID 55 (I): CA 64.700 64.700 65.339 -0.639 RESID 57 (L): N 121.970 121.970 122.543 -0.573 RESID 57 (L): C 176.050 176.050 178.446 -2.396 RESID 57 (L): CA 56.250 56.250 57.518 -1.268 RESID 58 (T): N 121.370 121.370 113.690 7.680 RESID 58 (T): C 173.460 173.460 177.268 -3.808 RESID 58 (T): CA 66.340 66.340 65.897 0.443 RESID 59 (I): N 122.490 122.490 123.232 -0.742 RESID 59 (I): C 175.990 175.990 177.153 -1.163 RESID 59 (I): CA 63.400 63.400 63.846 -0.446 RESID 60 (Y): N 120.950 120.950 121.249 -0.299 RESID 60 (Y): C 174.890 174.890 176.692 -1.802 RESID 60 (Y): CA 60.000 60.000 60.861 -0.861 RESID 61 (A): N 119.910 119.910 121.829 -1.919 RESID 61 (A): C 178.130 178.130 179.099 -0.969 RESID 61 (A): CA 54.640 54.640 54.273 0.367 RESID 62 (I): N 122.480 122.480 118.452 4.028 RESID 62 (I): C 176.210 176.210 177.204 -0.994 RESID 62 (I): CA 64.200 64.200 63.831 0.369 RESID 63 (Q): N 118.550 118.550 119.170 -0.620 RESID 63 (Q): C 176.980 176.980 178.217 -1.237 RESID 63 (Q): CA 55.740 55.740 58.428 -2.688 RESID 64 (R): N 120.750 120.750 119.358 1.392 RESID 64 (R): C 176.370 176.370 178.160 -1.790 RESID 64 (R): CA 56.660 56.660 58.162 -1.502 RESID 65 (K): N 120.970 120.970 119.654 1.316 RESID 65 (K): C 176.760 176.760 178.725 -1.965 RESID 65 (K): CA 57.100 57.100 59.632 -2.532 RESID 66 (R): N 121.030 121.030 117.859 3.171 RESID 66 (R): C 175.880 175.880 178.670 -2.790 RESID 66 (R): CA 56.300 56.300 58.348 -2.048 RESID 67 (Q): N 122.080 122.080 119.945 2.135 RESID 67 (Q): C 174.560 174.560 177.530 -2.970 RESID 67 (Q): CA 54.940 54.940 58.901 -3.961 RESID 68 (A): N 125.730 125.730 121.629 4.101 RESID 68 (A): C 176.500 176.500 179.330 -2.830 RESID 68 (A): CA 51.180 51.180 55.128 -3.948 RESID 69 (D): N 119.350 119.350 118.660 0.690 RESID 69 (D): C 174.900 174.900 177.694 -2.794 RESID 69 (D): CA 53.150 53.150 56.673 -3.523 N HA C CA CB H RESID 6 (T): 9.924 ----- -2.074 2.670 ----- ----- RESID 7 (L): 3.150 ----- -2.233 -1.153 ----- ----- RESID 8 (L): 2.570 ----- -3.211 -0.923 ----- ----- RESID 9 (R): 2.405 ----- -2.286 -1.689 ----- ----- RESID 10 (V): -1.749 ----- -1.393 -1.518 ----- ----- RESID 11 (S): 4.685 ----- -2.573 -0.889 ----- ----- RESID 12 (I): 3.020 ----- -1.441 -0.874 ----- ----- RESID 13 (I): 2.385 ----- -3.201 -1.276 ----- ----- RESID 15 (T): 7.087 ----- -2.090 0.479 ----- ----- RESID 16 (T): 1.193 ----- -2.654 -0.117 ----- ----- RESID 17 (L): 0.110 ----- -1.821 -2.013 ----- ----- RESID 18 (V): 6.415 ----- -1.399 -0.655 ----- ----- RESID 19 (A): -3.144 ----- -3.239 -1.273 ----- ----- RESID 20 (L): 1.249 ----- -2.583 -1.344 ----- ----- RESID 21 (S): 1.415 ----- -4.552 -3.454 ----- ----- RESID 22 (S): 4.449 ----- -2.729 -1.490 ----- ----- RESID 23 (F): 0.819 ----- -2.059 -3.550 ----- ----- RESID 24 (T): 2.803 ----- 0.353 -4.281 ----- ----- RESID 26 (V): 6.294 ----- -2.046 -0.195 ----- ----- RESID 27 (L): -1.276 ----- -2.049 -1.359 ----- ----- RESID 28 (V): 1.450 ----- -3.011 -0.138 ----- ----- RESID 29 (I): 1.806 ----- -0.872 -1.009 ----- ----- RESID 30 (L): 3.226 ----- -3.321 -1.289 ----- ----- RESID 31 (L): -1.315 ----- -1.440 -1.178 ----- ----- RESID 33 (V): 0.603 ----- -3.640 -0.003 ----- ----- RESID 34 (V): 4.921 ----- -1.962 -1.261 ----- ----- RESID 36 (L): 0.162 ----- -1.132 -1.472 ----- ----- RESID 37 (S): 4.139 ----- -2.475 -1.201 ----- ----- RESID 38 (A): -0.003 ----- -1.076 -1.772 ----- ----- RESID 39 (L): 0.592 ----- -4.253 -2.356 ----- ----- RESID 40 (T): -3.831 ----- -4.713 -2.475 ----- ----- RESID 42 (Y): 3.484 ----- -1.838 2.858 ----- ----- RESID 43 (L): 5.178 ----- -2.010 1.721 ----- ----- RESID 44 (D): -0.536 ----- -1.876 0.304 ----- ----- RESID 45 (Y): 1.827 ----- -1.417 1.850 ----- ----- RESID 46 (V): 6.997 ----- -3.080 -2.170 ----- ----- RESID 47 (L): 2.953 ----- -1.866 -0.727 ----- ----- RESID 48 (L): 0.596 ----- -1.862 -0.862 ----- ----- RESID 50 (A): -1.681 ----- -1.393 0.166 ----- ----- RESID 51 (L): 2.573 ----- -1.455 0.289 ----- ----- RESID 52 (A): 1.322 ----- -1.655 -1.284 ----- ----- RESID 53 (I): 1.449 ----- -1.215 -1.280 ----- ----- RESID 54 (F): -1.670 ----- -2.242 -2.417 ----- ----- RESID 55 (I): 1.841 ----- -1.754 -0.639 ----- ----- RESID 57 (L): -0.573 ----- -2.396 -1.268 ----- ----- RESID 58 (T): 7.680 ----- -3.808 0.443 ----- ----- RESID 59 (I): -0.742 ----- -1.163 -0.446 ----- ----- RESID 60 (Y): -0.299 ----- -1.802 -0.861 ----- ----- RESID 61 (A): -1.919 ----- -0.969 0.367 ----- ----- RESID 62 (I): 4.028 ----- -0.994 0.369 ----- ----- RESID 63 (Q): -0.620 ----- -1.237 -2.688 ----- ----- RESID 64 (R): 1.392 ----- -1.790 -1.502 ----- ----- RESID 65 (K): 1.316 ----- -1.965 -2.532 ----- ----- RESID 66 (R): 3.171 ----- -2.790 -2.048 ----- ----- RESID 67 (Q): 2.135 ----- -2.970 -3.961 ----- ----- RESID 68 (A): 4.101 ----- -2.830 -3.948 ----- ----- RESID 69 (D): 0.690 ----- -2.794 -3.523 ----- ----- DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 58 Average Difference: -1.873 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.360 ppm Count: 58 Average Difference: 2.145 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.829 ppm Count: 58 Average Difference: 1.080 +/- 1.489 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 111.953 8.947 RESID 5 (K): C 176.700 176.700 176.954 -0.254 RESID 5 (K): CA 58.780 58.780 58.096 0.684 RESID 6 (T): N 121.660 121.660 110.383 11.277 RESID 6 (T): C 173.630 173.630 175.312 -1.682 RESID 6 (T): CA 65.620 65.620 62.780 2.840 RESID 7 (L): N 124.020 124.020 123.684 0.336 RESID 7 (L): C 176.320 176.320 178.453 -2.133 RESID 7 (L): CA 56.090 56.090 57.324 -1.234 RESID 8 (L): N 122.080 122.080 119.008 3.072 RESID 8 (L): C 175.820 175.820 178.757 -2.937 RESID 8 (L): CA 56.180 56.180 57.324 -1.144 RESID 9 (R): N 120.750 120.750 118.634 2.116 RESID 9 (R): C 176.260 176.260 177.622 -1.362 RESID 9 (R): CA 56.590 56.590 58.329 -1.739 RESID 10 (V): N 119.300 119.300 119.179 0.121 RESID 10 (V): C 175.990 175.990 177.338 -1.348 RESID 10 (V): CA 64.090 64.090 66.552 -2.462 RESID 11 (S): N 120.480 120.480 115.922 4.558 RESID 11 (S): C 174.790 174.790 176.572 -1.782 RESID 11 (S): CA 61.550 61.550 61.935 -0.385 RESID 12 (I): N 125.380 125.380 122.030 3.350 RESID 12 (I): C 176.980 176.980 177.957 -0.977 RESID 12 (I): CA 63.850 63.850 64.564 -0.714 RESID 13 (I): N 122.450 122.450 120.044 2.406 RESID 13 (I): C 175.220 175.220 178.594 -3.374 RESID 13 (I): CA 63.910 63.910 65.131 -1.221 RESID 15 (T): N 120.570 120.570 117.198 3.372 RESID 15 (T): C 174.670 174.670 176.444 -1.774 RESID 15 (T): CA 66.150 66.150 66.295 -0.145 RESID 16 (T): N 120.300 120.300 118.401 1.899 RESID 16 (T): C 173.330 173.330 176.084 -2.754 RESID 16 (T): CA 65.950 65.950 67.030 -1.080 RESID 17 (L): N 123.250 123.250 121.858 1.392 RESID 17 (L): C 175.940 175.940 178.956 -3.016 RESID 17 (L): CA 56.290 56.290 58.146 -1.856 RESID 18 (V): N 120.680 120.680 119.081 1.599 RESID 18 (V): C 176.240 176.240 178.165 -1.925 RESID 18 (V): CA 64.840 64.840 66.197 -1.357 RESID 19 (A): N 120.350 120.350 122.381 -2.031 RESID 19 (A): C 177.010 177.010 180.611 -3.601 RESID 19 (A): CA 53.880 53.880 55.196 -1.316 RESID 20 (L): N 119.220 119.220 119.524 -0.304 RESID 20 (L): C 177.090 177.090 179.315 -2.225 RESID 20 (L): CA 55.890 55.890 57.376 -1.486 RESID 21 (S): N 116.930 116.930 113.050 3.880 RESID 21 (S): C 172.150 172.150 175.368 -3.218 RESID 21 (S): CA 57.960 57.960 60.747 -2.787 RESID 22 (S): N 121.910 121.910 114.864 7.046 RESID 22 (S): C 172.440 172.440 174.629 -2.189 RESID 22 (S): CA 59.270 59.270 60.340 -1.070 RESID 23 (F): N 120.760 120.760 117.719 3.041 RESID 23 (F): C 175.110 175.110 176.528 -1.418 RESID 23 (F): CA 56.220 56.220 59.290 -3.070 RESID 24 (T): N 119.530 119.530 117.263 2.267 RESID 24 (T): C 174.140 174.140 173.618 0.522 RESID 24 (T): CA 63.380 63.380 69.407 -6.027 RESID 26 (V): N 120.730 120.730 118.364 2.366 RESID 26 (V): C 175.440 175.440 178.592 -3.152 RESID 26 (V): CA 65.460 65.460 66.388 -0.927 RESID 27 (L): N 120.380 120.380 119.166 1.214 RESID 27 (L): C 177.360 177.360 179.524 -2.164 RESID 27 (L): CA 56.180 56.180 57.569 -1.389 RESID 28 (V): N 120.420 120.420 119.180 1.240 RESID 28 (V): C 174.360 174.360 178.748 -4.388 RESID 28 (V): CA 66.370 66.370 66.686 -0.316 RESID 29 (I): N 121.960 121.960 120.212 1.748 RESID 29 (I): C 176.320 176.320 177.577 -1.257 RESID 29 (I): CA 63.700 63.700 65.059 -1.359 RESID 30 (L): N 122.400 122.400 120.692 1.708 RESID 30 (L): C 175.820 175.820 178.327 -2.507 RESID 30 (L): CA 56.790 56.790 58.171 -1.381 RESID 31 (L): N 118.640 118.640 116.140 2.500 RESID 31 (L): C 177.530 177.530 178.804 -1.274 RESID 31 (L): CA 56.700 56.700 57.627 -0.927 RESID 33 (V): N 123.000 123.000 122.287 0.713 RESID 33 (V): C 174.230 174.230 178.290 -4.060 RESID 33 (V): CA 65.950 65.950 65.826 0.124 RESID 34 (V): N 123.380 123.380 116.603 6.777 RESID 34 (V): C 176.160 176.160 177.760 -1.600 RESID 34 (V): CA 65.160 65.160 65.888 -0.728 RESID 36 (L): N 121.010 121.010 120.179 0.831 RESID 36 (L): C 177.200 177.200 178.178 -0.978 RESID 36 (L): CA 55.890 55.890 57.230 -1.340 RESID 37 (S): N 119.220 119.220 115.086 4.134 RESID 37 (S): C 174.230 174.230 176.182 -1.952 RESID 37 (S): CA 59.900 59.900 61.447 -1.547 RESID 38 (A): N 125.190 125.190 123.201 1.989 RESID 38 (A): C 178.020 178.020 179.233 -1.213 RESID 38 (A): CA 53.060 53.060 54.617 -1.556 RESID 39 (L): N 118.060 118.060 115.743 2.317 RESID 39 (L): C 174.840 174.840 178.914 -4.074 RESID 39 (L): CA 55.150 55.150 57.218 -2.067 RESID 40 (T): N 104.520 104.520 114.440 -9.920 RESID 40 (T): C 171.370 171.370 176.030 -4.660 RESID 40 (T): CA 59.980 59.980 63.906 -3.926 RESID 42 (Y): N 120.780 120.780 118.997 1.783 RESID 42 (Y): C 172.920 172.920 174.605 -1.685 RESID 42 (Y): CA 57.310 57.310 55.886 1.424 RESID 43 (L): N 123.030 123.030 126.070 -3.040 RESID 43 (L): C 174.780 174.780 177.484 -2.704 RESID 43 (L): CA 56.500 56.500 55.546 0.954 RESID 44 (D): N 121.320 121.320 121.298 0.022 RESID 44 (D): C 174.780 174.780 176.909 -2.129 RESID 44 (D): CA 56.500 56.500 56.684 -0.184 RESID 45 (Y): N 120.640 120.640 120.485 0.155 RESID 45 (Y): C 174.010 174.010 174.621 -0.611 RESID 45 (Y): CA 59.780 59.780 57.342 2.438 RESID 46 (V): N 120.490 120.490 119.213 1.277 RESID 46 (V): C 173.030 173.030 175.859 -2.829 RESID 46 (V): CA 60.050 60.050 62.697 -2.647 RESID 47 (L): N 120.990 120.990 120.879 0.111 RESID 47 (L): C 176.320 176.320 178.191 -1.871 RESID 47 (L): CA 56.700 56.700 57.286 -0.586 RESID 48 (L): N 122.020 122.020 120.661 1.359 RESID 48 (L): C 174.670 174.670 176.534 -1.864 RESID 48 (L): CA 57.800 57.800 59.933 -2.133 RESID 50 (A): N 119.130 119.130 122.109 -2.979 RESID 50 (A): C 177.690 177.690 179.239 -1.549 RESID 50 (A): CA 54.680 54.680 54.815 -0.135 RESID 51 (L): N 122.780 122.780 119.810 2.970 RESID 51 (L): C 176.650 176.650 178.157 -1.507 RESID 51 (L): CA 57.570 57.570 57.200 0.370 RESID 52 (A): N 123.870 123.870 122.330 1.540 RESID 52 (A): C 178.020 178.020 179.754 -1.734 RESID 52 (A): CA 53.730 53.730 55.193 -1.463 RESID 53 (I): N 120.070 120.070 115.346 4.724 RESID 53 (I): C 176.100 176.100 177.558 -1.458 RESID 53 (I): CA 63.300 63.300 64.551 -1.251 RESID 54 (F): N 117.590 117.590 119.881 -2.291 RESID 54 (F): C 175.960 175.960 178.066 -2.106 RESID 54 (F): CA 60.210 60.210 62.380 -2.170 RESID 55 (I): N 121.880 121.880 119.133 2.747 RESID 55 (I): C 176.870 176.870 178.497 -1.627 RESID 55 (I): CA 64.700 64.700 64.085 0.615 RESID 57 (L): N 121.970 121.970 121.337 0.633 RESID 57 (L): C 176.050 176.050 178.183 -2.133 RESID 57 (L): CA 56.250 56.250 57.680 -1.430 RESID 58 (T): N 121.370 121.370 114.261 7.109 RESID 58 (T): C 173.460 173.460 176.835 -3.375 RESID 58 (T): CA 66.340 66.340 65.794 0.546 RESID 59 (I): N 122.490 122.490 122.138 0.352 RESID 59 (I): C 175.990 175.990 176.839 -0.849 RESID 59 (I): CA 63.400 63.400 64.142 -0.743 RESID 60 (Y): N 120.950 120.950 121.041 -0.091 RESID 60 (Y): C 174.890 174.890 176.792 -1.902 RESID 60 (Y): CA 60.000 60.000 62.304 -2.304 RESID 61 (A): N 119.910 119.910 121.060 -1.150 RESID 61 (A): C 178.130 178.130 179.647 -1.517 RESID 61 (A): CA 54.640 54.640 54.842 -0.202 RESID 62 (I): N 122.480 122.480 118.635 3.845 RESID 62 (I): C 176.210 176.210 178.331 -2.121 RESID 62 (I): CA 64.200 64.200 65.295 -1.095 RESID 63 (Q): N 118.550 118.550 117.942 0.608 RESID 63 (Q): C 176.980 176.980 178.790 -1.810 RESID 63 (Q): CA 55.740 55.740 58.747 -3.007 RESID 64 (R): N 120.750 120.750 118.965 1.785 RESID 64 (R): C 176.370 176.370 178.083 -1.713 RESID 64 (R): CA 56.660 56.660 56.885 -0.225 RESID 65 (K): N 120.970 120.970 120.479 0.491 RESID 65 (K): C 176.760 176.760 178.710 -1.950 RESID 65 (K): CA 57.100 57.100 59.855 -2.755 RESID 66 (R): N 121.030 121.030 118.106 2.924 RESID 66 (R): C 175.880 175.880 178.383 -2.503 RESID 66 (R): CA 56.300 56.300 58.995 -2.695 RESID 67 (Q): N 122.080 122.080 119.675 2.405 RESID 67 (Q): C 174.560 174.560 177.894 -3.334 RESID 67 (Q): CA 54.940 54.940 58.789 -3.849 RESID 68 (A): N 125.730 125.730 121.771 3.959 RESID 68 (A): C 176.500 176.500 179.390 -2.890 RESID 68 (A): CA 51.180 51.180 55.681 -4.501 RESID 69 (D): N 119.350 119.350 119.552 -0.202 RESID 69 (D): C 174.900 174.900 178.065 -3.165 RESID 69 (D): CA 53.150 53.150 57.199 -4.049 N HA C CA CB H RESID 6 (T): 11.277 ----- -1.682 2.840 ----- ----- RESID 7 (L): 0.336 ----- -2.133 -1.234 ----- ----- RESID 8 (L): 3.072 ----- -2.937 -1.144 ----- ----- RESID 9 (R): 2.116 ----- -1.362 -1.739 ----- ----- RESID 10 (V): 0.121 ----- -1.348 -2.462 ----- ----- RESID 11 (S): 4.558 ----- -1.782 -0.385 ----- ----- RESID 12 (I): 3.350 ----- -0.977 -0.714 ----- ----- RESID 13 (I): 2.406 ----- -3.374 -1.221 ----- ----- RESID 15 (T): 3.372 ----- -1.774 -0.145 ----- ----- RESID 16 (T): 1.899 ----- -2.754 -1.080 ----- ----- RESID 17 (L): 1.392 ----- -3.016 -1.856 ----- ----- RESID 18 (V): 1.599 ----- -1.925 -1.357 ----- ----- RESID 19 (A): -2.031 ----- -3.601 -1.316 ----- ----- RESID 20 (L): -0.304 ----- -2.225 -1.486 ----- ----- RESID 21 (S): 3.880 ----- -3.218 -2.787 ----- ----- RESID 22 (S): 7.046 ----- -2.189 -1.070 ----- ----- RESID 23 (F): 3.041 ----- -1.418 -3.070 ----- ----- RESID 24 (T): 2.267 ----- 0.522 -6.027 ----- ----- RESID 26 (V): 2.366 ----- -3.152 -0.927 ----- ----- RESID 27 (L): 1.214 ----- -2.164 -1.389 ----- ----- RESID 28 (V): 1.240 ----- -4.388 -0.316 ----- ----- RESID 29 (I): 1.748 ----- -1.257 -1.359 ----- ----- RESID 30 (L): 1.708 ----- -2.507 -1.381 ----- ----- RESID 31 (L): 2.500 ----- -1.274 -0.927 ----- ----- RESID 33 (V): 0.713 ----- -4.060 0.124 ----- ----- RESID 34 (V): 6.777 ----- -1.600 -0.728 ----- ----- RESID 36 (L): 0.831 ----- -0.978 -1.340 ----- ----- RESID 37 (S): 4.134 ----- -1.952 -1.547 ----- ----- RESID 38 (A): 1.989 ----- -1.213 -1.556 ----- ----- RESID 39 (L): 2.317 ----- -4.074 -2.067 ----- ----- RESID 40 (T): -9.920 ----- -4.660 -3.926 ----- ----- RESID 42 (Y): 1.783 ----- -1.685 1.424 ----- ----- RESID 43 (L): -3.040 ----- -2.704 0.954 ----- ----- RESID 44 (D): 0.022 ----- -2.129 -0.184 ----- ----- RESID 45 (Y): 0.155 ----- -0.611 2.438 ----- ----- RESID 46 (V): 1.277 ----- -2.829 -2.647 ----- ----- RESID 47 (L): 0.111 ----- -1.871 -0.586 ----- ----- RESID 48 (L): 1.359 ----- -1.864 -2.133 ----- ----- RESID 50 (A): -2.979 ----- -1.549 -0.135 ----- ----- RESID 51 (L): 2.970 ----- -1.507 0.370 ----- ----- RESID 52 (A): 1.540 ----- -1.734 -1.463 ----- ----- RESID 53 (I): 4.724 ----- -1.458 -1.251 ----- ----- RESID 54 (F): -2.291 ----- -2.106 -2.170 ----- ----- RESID 55 (I): 2.747 ----- -1.627 0.615 ----- ----- RESID 57 (L): 0.633 ----- -2.133 -1.430 ----- ----- RESID 58 (T): 7.109 ----- -3.375 0.546 ----- ----- RESID 59 (I): 0.352 ----- -0.849 -0.743 ----- ----- RESID 60 (Y): -0.091 ----- -1.902 -2.304 ----- ----- RESID 61 (A): -1.150 ----- -1.517 -0.202 ----- ----- RESID 62 (I): 3.845 ----- -2.121 -1.095 ----- ----- RESID 63 (Q): 0.608 ----- -1.810 -3.007 ----- ----- RESID 64 (R): 1.785 ----- -1.713 -0.225 ----- ----- RESID 65 (K): 0.491 ----- -1.950 -2.755 ----- ----- RESID 66 (R): 2.924 ----- -2.503 -2.695 ----- ----- RESID 67 (Q): 2.405 ----- -3.334 -3.849 ----- ----- RESID 68 (A): 3.959 ----- -2.890 -4.501 ----- ----- RESID 69 (D): -0.202 ----- -3.165 -4.049 ----- ----- DATA CS_STAT_INFO N RMS: 3.540 ppm Count: 58 Average Difference: -1.845 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.352 ppm Count: 58 Average Difference: 2.132 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 2.020 ppm Count: 58 Average Difference: 1.276 +/- 1.580 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 115.513 5.387 RESID 5 (K): C 176.700 176.700 177.133 -0.433 RESID 5 (K): CA 58.780 58.780 58.372 0.408 RESID 6 (T): N 121.660 121.660 112.677 8.983 RESID 6 (T): C 173.630 173.630 175.263 -1.633 RESID 6 (T): CA 65.620 65.620 63.743 1.877 RESID 7 (L): N 124.020 124.020 123.773 0.247 RESID 7 (L): C 176.320 176.320 177.982 -1.662 RESID 7 (L): CA 56.090 56.090 58.656 -2.566 RESID 8 (L): N 122.080 122.080 117.522 4.558 RESID 8 (L): C 175.820 175.820 179.109 -3.289 RESID 8 (L): CA 56.180 56.180 57.071 -0.891 RESID 9 (R): N 120.750 120.750 120.187 0.563 RESID 9 (R): C 176.260 176.260 178.376 -2.116 RESID 9 (R): CA 56.590 56.590 59.096 -2.506 RESID 10 (V): N 119.300 119.300 119.483 -0.183 RESID 10 (V): C 175.990 175.990 177.872 -1.882 RESID 10 (V): CA 64.090 64.090 66.481 -2.391 RESID 11 (S): N 120.480 120.480 115.658 4.822 RESID 11 (S): C 174.790 174.790 177.148 -2.358 RESID 11 (S): CA 61.550 61.550 62.023 -0.473 RESID 12 (I): N 125.380 125.380 122.200 3.180 RESID 12 (I): C 176.980 176.980 177.902 -0.922 RESID 12 (I): CA 63.850 63.850 64.943 -1.093 RESID 13 (I): N 122.450 122.450 120.301 2.149 RESID 13 (I): C 175.220 175.220 178.261 -3.041 RESID 13 (I): CA 63.910 63.910 65.089 -1.179 RESID 15 (T): N 120.570 120.570 118.243 2.327 RESID 15 (T): C 174.670 174.670 176.759 -2.089 RESID 15 (T): CA 66.150 66.150 66.710 -0.560 RESID 16 (T): N 120.300 120.300 119.418 0.882 RESID 16 (T): C 173.330 173.330 175.731 -2.401 RESID 16 (T): CA 65.950 65.950 66.585 -0.635 RESID 17 (L): N 123.250 123.250 122.653 0.597 RESID 17 (L): C 175.940 175.940 177.863 -1.923 RESID 17 (L): CA 56.290 56.290 58.176 -1.886 RESID 18 (V): N 120.680 120.680 118.052 2.628 RESID 18 (V): C 176.240 176.240 176.940 -0.700 RESID 18 (V): CA 64.840 64.840 65.369 -0.529 RESID 19 (A): N 120.350 120.350 123.180 -2.830 RESID 19 (A): C 177.010 177.010 180.635 -3.625 RESID 19 (A): CA 53.880 53.880 54.998 -1.118 RESID 20 (L): N 119.220 119.220 119.643 -0.423 RESID 20 (L): C 177.090 177.090 179.254 -2.164 RESID 20 (L): CA 55.890 55.890 58.218 -2.328 RESID 21 (S): N 116.930 116.930 113.052 3.878 RESID 21 (S): C 172.150 172.150 175.555 -3.405 RESID 21 (S): CA 57.960 57.960 61.330 -3.370 RESID 22 (S): N 121.910 121.910 115.351 6.559 RESID 22 (S): C 172.440 172.440 174.821 -2.381 RESID 22 (S): CA 59.270 59.270 60.645 -1.375 RESID 23 (F): N 120.760 120.760 118.762 1.998 RESID 23 (F): C 175.110 175.110 177.160 -2.050 RESID 23 (F): CA 56.220 56.220 59.029 -2.809 RESID 24 (T): N 119.530 119.530 117.185 2.345 RESID 24 (T): C 174.140 174.140 173.752 0.388 RESID 24 (T): CA 63.380 63.380 68.394 -5.014 RESID 26 (V): N 120.730 120.730 115.724 5.006 RESID 26 (V): C 175.440 175.440 177.953 -2.513 RESID 26 (V): CA 65.460 65.460 66.179 -0.719 RESID 27 (L): N 120.380 120.380 120.631 -0.251 RESID 27 (L): C 177.360 177.360 179.262 -1.902 RESID 27 (L): CA 56.180 56.180 57.692 -1.512 RESID 28 (V): N 120.420 120.420 119.225 1.195 RESID 28 (V): C 174.360 174.360 178.259 -3.899 RESID 28 (V): CA 66.370 66.370 66.530 -0.160 RESID 29 (I): N 121.960 121.960 119.956 2.004 RESID 29 (I): C 176.320 176.320 177.185 -0.865 RESID 29 (I): CA 63.700 63.700 64.325 -0.625 RESID 30 (L): N 122.400 122.400 120.510 1.890 RESID 30 (L): C 175.820 175.820 178.221 -2.401 RESID 30 (L): CA 56.790 56.790 58.450 -1.659 RESID 31 (L): N 118.640 118.640 118.738 -0.098 RESID 31 (L): C 177.530 177.530 179.241 -1.711 RESID 31 (L): CA 56.700 56.700 58.674 -1.974 RESID 33 (V): N 123.000 123.000 123.463 -0.463 RESID 33 (V): C 174.230 174.230 178.071 -3.841 RESID 33 (V): CA 65.950 65.950 66.406 -0.456 RESID 34 (V): N 123.380 123.380 119.663 3.717 RESID 34 (V): C 176.160 176.160 177.882 -1.722 RESID 34 (V): CA 65.160 65.160 65.504 -0.344 RESID 36 (L): N 121.010 121.010 122.039 -1.029 RESID 36 (L): C 177.200 177.200 178.875 -1.675 RESID 36 (L): CA 55.890 55.890 57.487 -1.597 RESID 37 (S): N 119.220 119.220 116.057 3.163 RESID 37 (S): C 174.230 174.230 176.464 -2.234 RESID 37 (S): CA 59.900 59.900 61.540 -1.640 RESID 38 (A): N 125.190 125.190 125.148 0.042 RESID 38 (A): C 178.020 178.020 178.656 -0.636 RESID 38 (A): CA 53.060 53.060 54.580 -1.520 RESID 39 (L): N 118.060 118.060 116.706 1.354 RESID 39 (L): C 174.840 174.840 178.988 -4.148 RESID 39 (L): CA 55.150 55.150 56.927 -1.777 RESID 40 (T): N 104.520 104.520 111.332 -6.812 RESID 40 (T): C 171.370 171.370 174.989 -3.619 RESID 40 (T): CA 59.980 59.980 62.380 -2.400 RESID 42 (Y): N 120.780 120.780 117.822 2.958 RESID 42 (Y): C 172.920 172.920 177.133 -4.213 RESID 42 (Y): CA 57.310 57.310 58.001 -0.691 RESID 43 (L): N 123.030 123.030 119.813 3.217 RESID 43 (L): C 174.780 174.780 177.380 -2.600 RESID 43 (L): CA 56.500 56.500 56.031 0.469 RESID 44 (D): N 121.320 121.320 121.731 -0.411 RESID 44 (D): C 174.780 174.780 177.151 -2.371 RESID 44 (D): CA 56.500 56.500 56.571 -0.070 RESID 45 (Y): N 120.640 120.640 121.403 -0.763 RESID 45 (Y): C 174.010 174.010 174.808 -0.798 RESID 45 (Y): CA 59.780 59.780 57.637 2.143 RESID 46 (V): N 120.490 120.490 118.480 2.010 RESID 46 (V): C 173.030 173.030 175.801 -2.771 RESID 46 (V): CA 60.050 60.050 62.474 -2.424 RESID 47 (L): N 120.990 120.990 121.387 -0.397 RESID 47 (L): C 176.320 176.320 178.051 -1.731 RESID 47 (L): CA 56.700 56.700 57.553 -0.853 RESID 48 (L): N 122.020 122.020 119.826 2.194 RESID 48 (L): C 174.670 174.670 176.822 -2.152 RESID 48 (L): CA 57.800 57.800 59.438 -1.638 RESID 50 (A): N 119.130 119.130 121.482 -2.352 RESID 50 (A): C 177.690 177.690 179.149 -1.459 RESID 50 (A): CA 54.680 54.680 54.761 -0.081 RESID 51 (L): N 122.780 122.780 118.925 3.855 RESID 51 (L): C 176.650 176.650 178.765 -2.115 RESID 51 (L): CA 57.570 57.570 56.874 0.696 RESID 52 (A): N 123.870 123.870 122.788 1.082 RESID 52 (A): C 178.020 178.020 179.654 -1.634 RESID 52 (A): CA 53.730 53.730 55.002 -1.272 RESID 53 (I): N 120.070 120.070 119.327 0.743 RESID 53 (I): C 176.100 176.100 177.019 -0.919 RESID 53 (I): CA 63.300 63.300 64.877 -1.577 RESID 54 (F): N 117.590 117.590 120.537 -2.947 RESID 54 (F): C 175.960 175.960 177.413 -1.453 RESID 54 (F): CA 60.210 60.210 61.391 -1.181 RESID 55 (I): N 121.880 121.880 118.404 3.476 RESID 55 (I): C 176.870 176.870 178.500 -1.630 RESID 55 (I): CA 64.700 64.700 62.612 2.087 RESID 57 (L): N 121.970 121.970 122.276 -0.306 RESID 57 (L): C 176.050 176.050 178.103 -2.053 RESID 57 (L): CA 56.250 56.250 57.582 -1.332 RESID 58 (T): N 121.370 121.370 114.937 6.433 RESID 58 (T): C 173.460 173.460 176.576 -3.116 RESID 58 (T): CA 66.340 66.340 66.822 -0.482 RESID 59 (I): N 122.490 122.490 121.558 0.932 RESID 59 (I): C 175.990 175.990 177.167 -1.177 RESID 59 (I): CA 63.400 63.400 64.550 -1.151 RESID 60 (Y): N 120.950 120.950 120.322 0.628 RESID 60 (Y): C 174.890 174.890 176.406 -1.516 RESID 60 (Y): CA 60.000 60.000 62.115 -2.115 RESID 61 (A): N 119.910 119.910 121.313 -1.403 RESID 61 (A): C 178.130 178.130 179.485 -1.355 RESID 61 (A): CA 54.640 54.640 54.730 -0.090 RESID 62 (I): N 122.480 122.480 119.324 3.156 RESID 62 (I): C 176.210 176.210 178.298 -2.088 RESID 62 (I): CA 64.200 64.200 64.144 0.056 RESID 63 (Q): N 118.550 118.550 117.808 0.742 RESID 63 (Q): C 176.980 176.980 178.698 -1.718 RESID 63 (Q): CA 55.740 55.740 58.637 -2.897 RESID 64 (R): N 120.750 120.750 117.739 3.011 RESID 64 (R): C 176.370 176.370 178.265 -1.895 RESID 64 (R): CA 56.660 56.660 56.773 -0.113 RESID 65 (K): N 120.970 120.970 119.918 1.052 RESID 65 (K): C 176.760 176.760 178.713 -1.953 RESID 65 (K): CA 57.100 57.100 59.294 -2.194 RESID 66 (R): N 121.030 121.030 118.228 2.802 RESID 66 (R): C 175.880 175.880 178.423 -2.543 RESID 66 (R): CA 56.300 56.300 58.490 -2.190 RESID 67 (Q): N 122.080 122.080 119.204 2.876 RESID 67 (Q): C 174.560 174.560 177.836 -3.276 RESID 67 (Q): CA 54.940 54.940 58.284 -3.344 RESID 68 (A): N 125.730 125.730 123.116 2.614 RESID 68 (A): C 176.500 176.500 179.899 -3.399 RESID 68 (A): CA 51.180 51.180 55.165 -3.985 RESID 69 (D): N 119.350 119.350 119.585 -0.235 RESID 69 (D): C 174.900 174.900 178.306 -3.406 RESID 69 (D): CA 53.150 53.150 57.224 -4.074 N HA C CA CB H RESID 6 (T): 8.983 ----- -1.633 1.877 ----- ----- RESID 7 (L): 0.247 ----- -1.662 -2.566 ----- ----- RESID 8 (L): 4.558 ----- -3.289 -0.891 ----- ----- RESID 9 (R): 0.563 ----- -2.116 -2.506 ----- ----- RESID 10 (V): -0.183 ----- -1.882 -2.391 ----- ----- RESID 11 (S): 4.822 ----- -2.358 -0.473 ----- ----- RESID 12 (I): 3.180 ----- -0.922 -1.093 ----- ----- RESID 13 (I): 2.149 ----- -3.041 -1.179 ----- ----- RESID 15 (T): 2.327 ----- -2.089 -0.560 ----- ----- RESID 16 (T): 0.882 ----- -2.401 -0.635 ----- ----- RESID 17 (L): 0.597 ----- -1.923 -1.886 ----- ----- RESID 18 (V): 2.628 ----- -0.700 -0.529 ----- ----- RESID 19 (A): -2.830 ----- -3.625 -1.118 ----- ----- RESID 20 (L): -0.423 ----- -2.164 -2.328 ----- ----- RESID 21 (S): 3.878 ----- -3.405 -3.370 ----- ----- RESID 22 (S): 6.559 ----- -2.381 -1.375 ----- ----- RESID 23 (F): 1.998 ----- -2.050 -2.809 ----- ----- RESID 24 (T): 2.345 ----- 0.388 -5.014 ----- ----- RESID 26 (V): 5.006 ----- -2.513 -0.719 ----- ----- RESID 27 (L): -0.251 ----- -1.902 -1.512 ----- ----- RESID 28 (V): 1.195 ----- -3.899 -0.160 ----- ----- RESID 29 (I): 2.004 ----- -0.865 -0.625 ----- ----- RESID 30 (L): 1.890 ----- -2.401 -1.659 ----- ----- RESID 31 (L): -0.098 ----- -1.711 -1.974 ----- ----- RESID 33 (V): -0.463 ----- -3.841 -0.456 ----- ----- RESID 34 (V): 3.717 ----- -1.722 -0.344 ----- ----- RESID 36 (L): -1.029 ----- -1.675 -1.597 ----- ----- RESID 37 (S): 3.163 ----- -2.234 -1.640 ----- ----- RESID 38 (A): 0.042 ----- -0.636 -1.520 ----- ----- RESID 39 (L): 1.354 ----- -4.148 -1.777 ----- ----- RESID 40 (T): -6.812 ----- -3.619 -2.400 ----- ----- RESID 42 (Y): 2.958 ----- -4.213 -0.691 ----- ----- RESID 43 (L): 3.217 ----- -2.600 0.469 ----- ----- RESID 44 (D): -0.411 ----- -2.371 -0.070 ----- ----- RESID 45 (Y): -0.763 ----- -0.798 2.143 ----- ----- RESID 46 (V): 2.010 ----- -2.771 -2.424 ----- ----- RESID 47 (L): -0.397 ----- -1.731 -0.853 ----- ----- RESID 48 (L): 2.194 ----- -2.152 -1.638 ----- ----- RESID 50 (A): -2.352 ----- -1.459 -0.081 ----- ----- RESID 51 (L): 3.855 ----- -2.115 0.696 ----- ----- RESID 52 (A): 1.082 ----- -1.634 -1.272 ----- ----- RESID 53 (I): 0.743 ----- -0.919 -1.577 ----- ----- RESID 54 (F): -2.947 ----- -1.453 -1.181 ----- ----- RESID 55 (I): 3.476 ----- -1.630 2.087 ----- ----- RESID 57 (L): -0.306 ----- -2.053 -1.332 ----- ----- RESID 58 (T): 6.433 ----- -3.116 -0.482 ----- ----- RESID 59 (I): 0.932 ----- -1.177 -1.151 ----- ----- RESID 60 (Y): 0.628 ----- -1.516 -2.115 ----- ----- RESID 61 (A): -1.403 ----- -1.355 -0.090 ----- ----- RESID 62 (I): 3.156 ----- -2.088 0.056 ----- ----- RESID 63 (Q): 0.742 ----- -1.718 -2.897 ----- ----- RESID 64 (R): 3.011 ----- -1.895 -0.113 ----- ----- RESID 65 (K): 1.052 ----- -1.953 -2.194 ----- ----- RESID 66 (R): 2.802 ----- -2.543 -2.190 ----- ----- RESID 67 (Q): 2.876 ----- -3.276 -3.344 ----- ----- RESID 68 (A): 2.614 ----- -3.399 -3.985 ----- ----- RESID 69 (D): -0.235 ----- -3.406 -4.074 ----- ----- DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 58 Average Difference: -1.592 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.349 ppm Count: 58 Average Difference: 2.141 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 58 Average Difference: 1.261 +/- 1.403 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (K): N 120.900 120.900 120.745 0.155 RESID 5 (K): C 176.700 176.700 177.337 -0.637 RESID 5 (K): CA 58.780 58.780 58.057 0.723 RESID 6 (T): N 121.660 121.660 112.620 9.040 RESID 6 (T): C 173.630 173.630 174.571 -0.941 RESID 6 (T): CA 65.620 65.620 63.694 1.926 RESID 7 (L): N 124.020 124.020 120.730 3.290 RESID 7 (L): C 176.320 176.320 179.144 -2.824 RESID 7 (L): CA 56.090 56.090 56.968 -0.878 RESID 8 (L): N 122.080 122.080 121.290 0.790 RESID 8 (L): C 175.820 175.820 178.344 -2.524 RESID 8 (L): CA 56.180 56.180 57.655 -1.475 RESID 9 (R): N 120.750 120.750 118.388 2.362 RESID 9 (R): C 176.260 176.260 178.038 -1.778 RESID 9 (R): CA 56.590 56.590 58.617 -2.027 RESID 10 (V): N 119.300 119.300 120.352 -1.052 RESID 10 (V): C 175.990 175.990 176.988 -0.998 RESID 10 (V): CA 64.090 64.090 66.326 -2.236 RESID 11 (S): N 120.480 120.480 116.546 3.934 RESID 11 (S): C 174.790 174.790 176.640 -1.850 RESID 11 (S): CA 61.550 61.550 62.327 -0.777 RESID 12 (I): N 125.380 125.380 122.760 2.620 RESID 12 (I): C 176.980 176.980 178.145 -1.165 RESID 12 (I): CA 63.850 63.850 62.566 1.284 RESID 13 (I): N 122.450 122.450 119.526 2.924 RESID 13 (I): C 175.220 175.220 178.727 -3.507 RESID 13 (I): CA 63.910 63.910 65.523 -1.613 RESID 15 (T): N 120.570 120.570 117.347 3.223 RESID 15 (T): C 174.670 174.670 176.631 -1.961 RESID 15 (T): CA 66.150 66.150 66.886 -0.736 RESID 16 (T): N 120.300 120.300 118.211 2.089 RESID 16 (T): C 173.330 173.330 175.684 -2.354 RESID 16 (T): CA 65.950 65.950 65.649 0.301 RESID 17 (L): N 123.250 123.250 123.626 -0.376 RESID 17 (L): C 175.940 175.940 177.886 -1.946 RESID 17 (L): CA 56.290 56.290 57.405 -1.115 RESID 18 (V): N 120.680 120.680 119.902 0.778 RESID 18 (V): C 176.240 176.240 177.474 -1.234 RESID 18 (V): CA 64.840 64.840 67.151 -2.311 RESID 19 (A): N 120.350 120.350 120.686 -0.336 RESID 19 (A): C 177.010 177.010 180.188 -3.178 RESID 19 (A): CA 53.880 53.880 54.801 -0.921 RESID 20 (L): N 119.220 119.220 118.475 0.745 RESID 20 (L): C 177.090 177.090 179.539 -2.449 RESID 20 (L): CA 55.890 55.890 57.656 -1.766 RESID 21 (S): N 116.930 116.930 115.443 1.487 RESID 21 (S): C 172.150 172.150 176.452 -4.302 RESID 21 (S): CA 57.960 57.960 61.539 -3.579 RESID 22 (S): N 121.910 121.910 117.046 4.864 RESID 22 (S): C 172.440 172.440 174.779 -2.339 RESID 22 (S): CA 59.270 59.270 60.495 -1.225 RESID 23 (F): N 120.760 120.760 119.619 1.141 RESID 23 (F): C 175.110 175.110 177.251 -2.141 RESID 23 (F): CA 56.220 56.220 59.244 -3.024 RESID 24 (T): N 119.530 119.530 116.719 2.811 RESID 24 (T): C 174.140 174.140 174.122 0.018 RESID 24 (T): CA 63.380 63.380 67.203 -3.823 RESID 26 (V): N 120.730 120.730 117.621 3.109 RESID 26 (V): C 175.440 175.440 177.718 -2.278 RESID 26 (V): CA 65.460 65.460 66.156 -0.696 RESID 27 (L): N 120.380 120.380 119.265 1.115 RESID 27 (L): C 177.360 177.360 179.150 -1.790 RESID 27 (L): CA 56.180 56.180 57.798 -1.618 RESID 28 (V): N 120.420 120.420 117.503 2.917 RESID 28 (V): C 174.360 174.360 177.365 -3.005 RESID 28 (V): CA 66.370 66.370 65.919 0.451 RESID 29 (I): N 121.960 121.960 117.390 4.570 RESID 29 (I): C 176.320 176.320 177.349 -1.029 RESID 29 (I): CA 63.700 63.700 64.305 -0.605 RESID 30 (L): N 122.400 122.400 121.906 0.494 RESID 30 (L): C 175.820 175.820 178.550 -2.730 RESID 30 (L): CA 56.790 56.790 58.205 -1.415 RESID 31 (L): N 118.640 118.640 119.136 -0.496 RESID 31 (L): C 177.530 177.530 179.190 -1.660 RESID 31 (L): CA 56.700 56.700 57.666 -0.966 RESID 33 (V): N 123.000 123.000 122.986 0.014 RESID 33 (V): C 174.230 174.230 178.046 -3.816 RESID 33 (V): CA 65.950 65.950 66.346 -0.396 RESID 34 (V): N 123.380 123.380 118.539 4.841 RESID 34 (V): C 176.160 176.160 178.696 -2.536 RESID 34 (V): CA 65.160 65.160 66.101 -0.941 RESID 36 (L): N 121.010 121.010 121.931 -0.921 RESID 36 (L): C 177.200 177.200 178.515 -1.315 RESID 36 (L): CA 55.890 55.890 57.119 -1.229 RESID 37 (S): N 119.220 119.220 115.448 3.772 RESID 37 (S): C 174.230 174.230 176.087 -1.857 RESID 37 (S): CA 59.900 59.900 61.195 -1.295 RESID 38 (A): N 125.190 125.190 124.765 0.425 RESID 38 (A): C 178.020 178.020 179.224 -1.204 RESID 38 (A): CA 53.060 53.060 54.648 -1.588 RESID 39 (L): N 118.060 118.060 117.349 0.711 RESID 39 (L): C 174.840 174.840 179.084 -4.244 RESID 39 (L): CA 55.150 55.150 57.076 -1.926 RESID 40 (T): N 104.520 104.520 111.344 -6.824 RESID 40 (T): C 171.370 171.370 176.305 -4.935 RESID 40 (T): CA 59.980 59.980 65.180 -5.199 RESID 42 (Y): N 120.780 120.780 124.510 -3.730 RESID 42 (Y): C 172.920 172.920 176.730 -3.810 RESID 42 (Y): CA 57.310 57.310 58.080 -0.770 RESID 43 (L): N 123.030 123.030 122.567 0.463 RESID 43 (L): C 174.780 174.780 177.876 -3.096 RESID 43 (L): CA 56.500 56.500 55.243 1.257 RESID 44 (D): N 121.320 121.320 122.279 -0.959 RESID 44 (D): C 174.780 174.780 176.551 -1.771 RESID 44 (D): CA 56.500 56.500 56.728 -0.228 RESID 45 (Y): N 120.640 120.640 118.782 1.858 RESID 45 (Y): C 174.010 174.010 175.474 -1.464 RESID 45 (Y): CA 59.780 59.780 57.945 1.835 RESID 46 (V): N 120.490 120.490 119.465 1.025 RESID 46 (V): C 173.030 173.030 176.462 -3.432 RESID 46 (V): CA 60.050 60.050 63.275 -3.225 RESID 47 (L): N 120.990 120.990 121.398 -0.408 RESID 47 (L): C 176.320 176.320 178.468 -2.148 RESID 47 (L): CA 56.700 56.700 56.965 -0.265 RESID 48 (L): N 122.020 122.020 120.674 1.346 RESID 48 (L): C 174.670 174.670 176.672 -2.002 RESID 48 (L): CA 57.800 57.800 59.926 -2.126 RESID 50 (A): N 119.130 119.130 119.083 0.047 RESID 50 (A): C 177.690 177.690 179.710 -2.020 RESID 50 (A): CA 54.680 54.680 54.835 -0.155 RESID 51 (L): N 122.780 122.780 119.751 3.029 RESID 51 (L): C 176.650 176.650 178.693 -2.043 RESID 51 (L): CA 57.570 57.570 57.595 -0.025 RESID 52 (A): N 123.870 123.870 122.379 1.491 RESID 52 (A): C 178.020 178.020 180.173 -2.153 RESID 52 (A): CA 53.730 53.730 55.261 -1.531 RESID 53 (I): N 120.070 120.070 119.473 0.597 RESID 53 (I): C 176.100 176.100 177.830 -1.730 RESID 53 (I): CA 63.300 63.300 64.150 -0.850 RESID 54 (F): N 117.590 117.590 120.862 -3.272 RESID 54 (F): C 175.960 175.960 177.651 -1.691 RESID 54 (F): CA 60.210 60.210 62.241 -2.031 RESID 55 (I): N 121.880 121.880 119.409 2.471 RESID 55 (I): C 176.870 176.870 177.360 -0.490 RESID 55 (I): CA 64.700 64.700 64.411 0.289 RESID 57 (L): N 121.970 121.970 121.678 0.292 RESID 57 (L): C 176.050 176.050 178.379 -2.329 RESID 57 (L): CA 56.250 56.250 57.667 -1.417 RESID 58 (T): N 121.370 121.370 114.997 6.373 RESID 58 (T): C 173.460 173.460 177.141 -3.681 RESID 58 (T): CA 66.340 66.340 66.414 -0.074 RESID 59 (I): N 122.490 122.490 123.159 -0.669 RESID 59 (I): C 175.990 175.990 177.009 -1.019 RESID 59 (I): CA 63.400 63.400 62.630 0.770 RESID 60 (Y): N 120.950 120.950 120.682 0.268 RESID 60 (Y): C 174.890 174.890 177.359 -2.469 RESID 60 (Y): CA 60.000 60.000 62.325 -2.325 RESID 61 (A): N 119.910 119.910 122.502 -2.592 RESID 61 (A): C 178.130 178.130 179.386 -1.256 RESID 61 (A): CA 54.640 54.640 54.816 -0.175 RESID 62 (I): N 122.480 122.480 118.516 3.964 RESID 62 (I): C 176.210 176.210 177.125 -0.915 RESID 62 (I): CA 64.200 64.200 63.209 0.991 RESID 63 (Q): N 118.550 118.550 118.681 -0.131 RESID 63 (Q): C 176.980 176.980 178.316 -1.336 RESID 63 (Q): CA 55.740 55.740 59.132 -3.392 RESID 64 (R): N 120.750 120.750 118.683 2.067 RESID 64 (R): C 176.370 176.370 178.366 -1.996 RESID 64 (R): CA 56.660 56.660 58.726 -2.066 RESID 65 (K): N 120.970 120.970 119.769 1.201 RESID 65 (K): C 176.760 176.760 178.528 -1.768 RESID 65 (K): CA 57.100 57.100 59.067 -1.967 RESID 66 (R): N 121.030 121.030 117.394 3.636 RESID 66 (R): C 175.880 175.880 178.607 -2.727 RESID 66 (R): CA 56.300 56.300 58.267 -1.967 RESID 67 (Q): N 122.080 122.080 119.736 2.344 RESID 67 (Q): C 174.560 174.560 177.865 -3.305 RESID 67 (Q): CA 54.940 54.940 57.953 -3.013 RESID 68 (A): N 125.730 125.730 122.502 3.228 RESID 68 (A): C 176.500 176.500 179.533 -3.033 RESID 68 (A): CA 51.180 51.180 55.654 -4.474 RESID 69 (D): N 119.350 119.350 119.656 -0.306 RESID 69 (D): C 174.900 174.900 178.829 -3.929 RESID 69 (D): CA 53.150 53.150 57.256 -4.106 N HA C CA CB H RESID 6 (T): 9.040 ----- -0.941 1.926 ----- ----- RESID 7 (L): 3.290 ----- -2.824 -0.878 ----- ----- RESID 8 (L): 0.790 ----- -2.524 -1.475 ----- ----- RESID 9 (R): 2.362 ----- -1.778 -2.027 ----- ----- RESID 10 (V): -1.052 ----- -0.998 -2.236 ----- ----- RESID 11 (S): 3.934 ----- -1.850 -0.777 ----- ----- RESID 12 (I): 2.620 ----- -1.165 1.284 ----- ----- RESID 13 (I): 2.924 ----- -3.507 -1.613 ----- ----- RESID 15 (T): 3.223 ----- -1.961 -0.736 ----- ----- RESID 16 (T): 2.089 ----- -2.354 0.301 ----- ----- RESID 17 (L): -0.376 ----- -1.946 -1.115 ----- ----- RESID 18 (V): 0.778 ----- -1.234 -2.311 ----- ----- RESID 19 (A): -0.336 ----- -3.178 -0.921 ----- ----- RESID 20 (L): 0.745 ----- -2.449 -1.766 ----- ----- RESID 21 (S): 1.487 ----- -4.302 -3.579 ----- ----- RESID 22 (S): 4.864 ----- -2.339 -1.225 ----- ----- RESID 23 (F): 1.141 ----- -2.141 -3.024 ----- ----- RESID 24 (T): 2.811 ----- 0.018 -3.823 ----- ----- RESID 26 (V): 3.109 ----- -2.278 -0.696 ----- ----- RESID 27 (L): 1.115 ----- -1.790 -1.618 ----- ----- RESID 28 (V): 2.917 ----- -3.005 0.451 ----- ----- RESID 29 (I): 4.570 ----- -1.029 -0.605 ----- ----- RESID 30 (L): 0.494 ----- -2.730 -1.415 ----- ----- RESID 31 (L): -0.496 ----- -1.660 -0.966 ----- ----- RESID 33 (V): 0.014 ----- -3.816 -0.396 ----- ----- RESID 34 (V): 4.841 ----- -2.536 -0.941 ----- ----- RESID 36 (L): -0.921 ----- -1.315 -1.229 ----- ----- RESID 37 (S): 3.772 ----- -1.857 -1.295 ----- ----- RESID 38 (A): 0.425 ----- -1.204 -1.588 ----- ----- RESID 39 (L): 0.711 ----- -4.244 -1.926 ----- ----- RESID 40 (T): -6.824 ----- -4.935 -5.199 ----- ----- RESID 42 (Y): -3.730 ----- -3.810 -0.770 ----- ----- RESID 43 (L): 0.463 ----- -3.096 1.257 ----- ----- RESID 44 (D): -0.959 ----- -1.771 -0.228 ----- ----- RESID 45 (Y): 1.858 ----- -1.464 1.835 ----- ----- RESID 46 (V): 1.025 ----- -3.432 -3.225 ----- ----- RESID 47 (L): -0.408 ----- -2.148 -0.265 ----- ----- RESID 48 (L): 1.346 ----- -2.002 -2.126 ----- ----- RESID 50 (A): 0.047 ----- -2.020 -0.155 ----- ----- RESID 51 (L): 3.029 ----- -2.043 -0.025 ----- ----- RESID 52 (A): 1.491 ----- -2.153 -1.531 ----- ----- RESID 53 (I): 0.597 ----- -1.730 -0.850 ----- ----- RESID 54 (F): -3.272 ----- -1.691 -2.031 ----- ----- RESID 55 (I): 2.471 ----- -0.490 0.289 ----- ----- RESID 57 (L): 0.292 ----- -2.329 -1.417 ----- ----- RESID 58 (T): 6.373 ----- -3.681 -0.074 ----- ----- RESID 59 (I): -0.669 ----- -1.019 0.770 ----- ----- RESID 60 (Y): 0.268 ----- -2.469 -2.325 ----- ----- RESID 61 (A): -2.592 ----- -1.256 -0.175 ----- ----- RESID 62 (I): 3.964 ----- -0.915 0.991 ----- ----- RESID 63 (Q): -0.131 ----- -1.336 -3.392 ----- ----- RESID 64 (R): 2.067 ----- -1.996 -2.066 ----- ----- RESID 65 (K): 1.201 ----- -1.768 -1.967 ----- ----- RESID 66 (R): 3.636 ----- -2.727 -1.967 ----- ----- RESID 67 (Q): 2.344 ----- -3.305 -3.013 ----- ----- RESID 68 (A): 3.228 ----- -3.033 -4.474 ----- ----- RESID 69 (D): -0.306 ----- -3.929 -4.106 ----- ----- DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 58 Average Difference: -1.342 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.436 ppm Count: 58 Average Difference: 2.209 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.951 ppm Count: 58 Average Difference: 1.237 +/- 1.523 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm