For BMRB entry 18520: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 119.668 2.432 RESID 2 (Q): HA 4.120 4.120 4.517 -0.397 RESID 2 (Q): C 173.600 173.600 174.972 -1.372 RESID 2 (Q): CA 55.700 55.700 53.946 1.754 RESID 2 (Q): CB 29.200 29.200 31.199 -1.999 RESID 2 (Q): H 8.340 8.340 8.487 -0.147 RESID 3 (H): N 120.300 120.300 118.327 1.973 RESID 3 (H): HA 4.490 4.490 4.692 -0.202 RESID 3 (H): C 173.400 173.400 175.252 -1.852 RESID 3 (H): CA 55.700 55.700 55.608 0.092 RESID 3 (H): CB 29.800 29.800 31.743 -1.943 RESID 3 (H): H 8.440 8.440 8.310 0.130 RESID 4 (G): N 110.300 110.300 109.175 1.125 RESID 4 (G): C 171.900 171.900 172.628 -0.728 RESID 4 (G): CA 45.000 45.000 45.522 -0.522 RESID 4 (G): H 8.370 8.370 8.264 0.106 RESID 5 (R): N 120.800 120.800 119.415 1.385 RESID 5 (R): HA 4.240 4.240 4.720 -0.480 RESID 5 (R): C 174.700 174.700 176.333 -1.633 RESID 5 (R): CA 55.800 55.800 55.637 0.163 RESID 5 (R): CB 30.500 30.500 31.084 -0.584 RESID 5 (R): H 8.240 8.240 8.413 -0.173 RESID 6 (T): N 116.100 116.100 115.678 0.422 RESID 6 (T): HA 4.120 4.120 4.404 -0.284 RESID 6 (T): C 172.600 172.600 173.724 -1.124 RESID 6 (T): CA 61.900 61.900 61.592 0.308 RESID 6 (T): CB 69.500 69.500 69.972 -0.472 RESID 6 (T): H 8.240 8.240 7.812 0.427 RESID 7 (Q): N 122.000 122.000 124.333 -2.333 RESID 7 (Q): HA 4.120 4.120 4.191 -0.071 RESID 7 (Q): C 173.400 173.400 176.161 -2.761 RESID 7 (Q): CA 55.800 55.800 56.577 -0.777 RESID 7 (Q): CB 29.300 29.300 29.465 -0.165 RESID 7 (Q): H 8.390 8.390 8.422 -0.032 RESID 8 (D): N 121.400 121.400 125.974 -4.574 RESID 8 (D): HA 4.380 4.380 4.600 -0.220 RESID 8 (D): C 173.700 173.700 175.600 -1.900 RESID 8 (D): CA 54.300 54.300 55.225 -0.925 RESID 8 (D): CB 40.800 40.800 41.210 -0.410 RESID 8 (D): H 8.180 8.180 8.560 -0.380 RESID 9 (E): N 120.600 120.600 126.277 -5.677 RESID 9 (E): HA 4.140 4.140 4.229 -0.089 RESID 9 (E): C 173.700 173.700 176.012 -2.312 RESID 9 (E): CA 55.600 55.600 56.295 -0.695 RESID 9 (E): CB 30.800 30.800 30.583 0.217 RESID 9 (E): H 8.050 8.050 8.608 -0.558 RESID 10 (N): N 124.100 124.100 126.167 -2.067 RESID 10 (N): HA 4.680 4.680 4.827 -0.147 RESID 10 (N): C 172.400 172.400 175.195 -2.795 RESID 10 (N): CA 51.900 51.900 51.281 0.619 RESID 10 (N): CB 39.400 39.400 37.785 1.615 RESID 10 (N): H 8.950 8.950 8.825 0.125 RESID 11 (P): HA 4.250 4.250 4.037 0.213 RESID 11 (P): CA 65.000 65.000 65.212 -0.212 RESID 11 (P): CB 32.400 32.400 31.743 0.657 RESID 12 (V): N 119.100 119.100 119.048 0.052 RESID 12 (V): HA 3.600 3.600 3.694 -0.094 RESID 12 (V): C 175.300 175.300 178.312 -3.012 RESID 12 (V): CA 66.300 66.300 65.935 0.365 RESID 12 (V): CB 31.100 31.100 31.347 -0.247 RESID 12 (V): H 8.190 8.190 7.794 0.396 RESID 13 (V): N 120.000 120.000 120.053 -0.053 RESID 13 (V): HA 3.470 3.470 3.676 -0.206 RESID 13 (V): C 175.400 175.400 177.887 -2.487 RESID 13 (V): CA 66.800 66.800 66.246 0.554 RESID 13 (V): CB 31.500 31.500 31.372 0.128 RESID 13 (V): H 7.430 7.430 7.741 -0.311 RESID 14 (H): N 116.900 116.900 120.376 -3.476 RESID 14 (H): HA 3.920 3.920 4.350 -0.430 RESID 14 (H): C 174.400 174.400 177.439 -3.039 RESID 14 (H): CA 59.700 59.700 59.919 -0.219 RESID 14 (H): CB 29.300 29.300 29.808 -0.508 RESID 14 (H): H 8.320 8.320 8.498 -0.178 RESID 15 (F): N 118.600 118.600 117.938 0.662 RESID 15 (F): HA 3.970 3.970 4.136 -0.166 RESID 15 (F): C 175.200 175.200 177.993 -2.793 RESID 15 (F): CA 61.200 61.200 59.147 2.053 RESID 15 (F): CB 39.000 39.000 37.832 1.168 RESID 15 (F): H 7.770 7.770 8.019 -0.249 RESID 16 (F): N 116.500 116.500 120.650 -4.150 RESID 16 (F): HA 3.920 3.920 4.007 -0.087 RESID 16 (F): C 175.500 175.500 177.152 -1.652 RESID 16 (F): CA 61.700 61.700 62.155 -0.455 RESID 16 (F): CB 39.200 39.200 39.210 -0.010 RESID 16 (F): H 7.890 7.890 8.603 -0.713 RESID 17 (K): N 117.900 117.900 118.307 -0.407 RESID 17 (K): HA 3.700 3.700 3.769 -0.069 RESID 17 (K): C 175.900 175.900 178.991 -3.091 RESID 17 (K): CA 59.700 59.700 59.438 0.262 RESID 17 (K): CB 32.300 32.300 32.170 0.130 RESID 17 (K): H 8.430 8.430 8.398 0.032 RESID 18 (N): N 115.200 115.200 117.219 -2.019 RESID 18 (N): HA 4.270 4.270 4.375 -0.105 RESID 18 (N): C 173.900 173.900 176.745 -2.845 RESID 18 (N): CA 54.500 54.500 55.793 -1.293 RESID 18 (N): CB 38.500 38.500 38.219 0.281 RESID 18 (N): H 7.460 7.460 8.017 -0.557 RESID 19 (I): N 117.600 117.600 118.138 -0.538 RESID 19 (I): HA 3.680 3.680 3.836 -0.156 RESID 19 (I): C 173.800 173.800 177.434 -3.634 RESID 19 (I): CA 62.900 62.900 63.829 -0.929 RESID 19 (I): CB 37.800 37.800 38.454 -0.654 RESID 19 (I): H 7.170 7.170 7.353 -0.183 RESID 20 (V): N 113.300 113.300 112.843 0.457 RESID 20 (V): HA 3.940 3.940 4.108 -0.168 RESID 20 (V): C 173.400 173.400 176.160 -2.760 RESID 20 (V): CA 62.200 62.200 63.013 -0.812 RESID 20 (V): CB 32.000 32.000 32.514 -0.514 RESID 20 (V): H 7.210 7.210 7.447 -0.237 RESID 21 (T): N 117.300 117.300 118.123 -0.823 RESID 21 (T): HA 4.320 4.320 4.739 -0.419 RESID 21 (T): C 180.100 180.100 172.494 7.606 RESID 21 (T): CA 58.200 58.200 58.701 -0.501 RESID 21 (T): CB 69.500 69.500 70.340 -0.840 RESID 21 (T): H 7.600 7.600 7.693 -0.093 RESID 22 (P): HA 4.240 4.240 4.361 -0.121 RESID 22 (P): C 174.800 174.800 176.645 -1.845 RESID 22 (P): CA 62.800 62.800 63.773 -0.973 RESID 22 (P): CB 31.700 31.700 32.099 -0.399 RESID 23 (R): N 121.500 121.500 120.696 0.804 RESID 23 (R): HA 4.160 4.160 4.381 -0.221 RESID 23 (R): C 174.200 174.200 176.001 -1.801 RESID 23 (R): CA 55.800 55.800 55.862 -0.062 RESID 23 (R): CB 30.600 30.600 30.608 -0.008 RESID 23 (R): H 8.440 8.440 7.778 0.662 RESID 24 (T): N 118.500 118.500 120.599 -2.099 RESID 24 (T): HA 4.360 4.360 4.338 0.022 RESID 24 (T): C 180.200 180.200 173.495 6.705 RESID 24 (T): CA 59.700 59.700 61.515 -1.815 RESID 24 (T): CB 69.600 69.600 69.036 0.564 RESID 24 (T): H 8.150 8.150 8.225 -0.075 RESID 25 (P): HA 4.490 4.490 4.514 -0.024 RESID 25 (P): CA 61.200 61.200 61.928 -0.728 RESID 25 (P): CB 30.500 30.500 31.377 -0.877 RESID 26 (P): HA 4.520 4.520 4.547 -0.027 RESID 26 (P): CA 61.100 61.100 61.675 -0.575 RESID 26 (P): CB 30.500 30.500 31.355 -0.855 RESID 27 (P): HA 4.250 4.250 4.411 -0.161 RESID 27 (P): C 175.000 175.000 176.555 -1.555 RESID 27 (P): CA 62.800 62.800 62.383 0.417 RESID 27 (P): CB 31.700 31.700 32.363 -0.663 RESID 28 (S): N 115.800 115.800 116.034 -0.234 RESID 28 (S): HA 4.210 4.210 4.319 -0.109 RESID 28 (S): C 172.600 172.600 174.474 -1.874 RESID 28 (S): CA 58.100 58.100 59.363 -1.263 RESID 28 (S): CB 63.400 63.400 63.704 -0.304 RESID 28 (S): H 8.300 8.300 8.339 -0.039 RESID 29 (Q): N 122.000 122.000 122.190 -0.190 RESID 29 (Q): HA 4.180 4.180 4.961 -0.781 RESID 29 (Q): C 174.200 174.200 176.984 -2.784 RESID 29 (Q): CA 55.700 55.700 53.821 1.879 RESID 29 (Q): CB 29.100 29.100 31.046 -1.946 RESID 29 (Q): H 8.360 8.360 8.645 -0.284 RESID 30 (G): N 109.900 109.900 108.762 1.138 RESID 30 (G): C 172.000 172.000 173.350 -1.350 RESID 30 (G): CA 45.000 45.000 44.942 0.058 RESID 30 (G): H 8.310 8.310 8.542 -0.232 RESID 31 (K): N 120.800 120.800 124.229 -3.429 RESID 31 (K): HA 4.140 4.140 4.017 0.123 RESID 31 (K): C 175.100 175.100 177.195 -2.095 RESID 31 (K): CA 56.100 56.100 57.967 -1.867 RESID 31 (K): CB 32.700 32.700 32.361 0.339 RESID 31 (K): H 8.180 8.180 8.511 -0.331 RESID 32 (G): N 109.900 109.900 114.072 -4.172 RESID 32 (G): C 171.900 171.900 176.078 -4.178 RESID 32 (G): CA 45.000 45.000 45.279 -0.279 RESID 32 (G): H 8.390 8.390 8.632 -0.242 RESID 33 (R): N 120.600 120.600 121.454 -0.854 RESID 33 (R): HA 4.140 4.140 4.183 -0.043 RESID 33 (R): C 174.800 174.800 178.094 -3.294 RESID 33 (R): CA 55.900 55.900 58.311 -2.411 RESID 33 (R): CB 30.300 30.300 29.994 0.306 RESID 33 (R): H 8.190 8.190 7.874 0.316 RESID 34 (G): N 110.000 110.000 106.880 3.120 RESID 34 (G): C 171.900 171.900 175.599 -3.699 RESID 34 (G): CA 45.000 45.000 46.486 -1.486 RESID 34 (G): H 8.400 8.400 8.531 -0.131 RESID 35 (L): N 121.800 121.800 120.418 1.382 RESID 35 (L): HA 4.230 4.230 4.309 -0.079 RESID 35 (L): C 174.600 174.600 177.896 -3.296 RESID 35 (L): CA 54.800 54.800 55.323 -0.523 RESID 35 (L): CB 42.200 42.200 42.197 0.003 RESID 35 (L): H 8.050 8.050 7.327 0.723 N HA C CA CB H RESID 3 (H): 1.973 -0.202 -1.852 0.092 -1.943 0.130 RESID 4 (G): 1.125 ----- -0.728 -0.522 ----- 0.106 RESID 5 (R): 1.385 -0.480 -1.633 0.163 -0.584 -0.173 RESID 6 (T): 0.422 -0.284 -1.124 0.308 -0.472 0.427 RESID 7 (Q): -2.333 -0.071 -2.761 -0.777 -0.165 -0.032 RESID 8 (D): -4.574 -0.220 -1.900 -0.925 -0.410 -0.380 RESID 9 (E): -5.677 -0.089 -2.312 -0.695 0.217 -0.558 RESID 10 (N): -2.067 -0.147 -2.795 0.619 1.615 0.125 RESID 11 (P): ----- 0.213 ----- -0.212 0.657 ----- RESID 12 (V): 0.052 -0.094 -3.012 0.365 -0.247 0.396 RESID 13 (V): -0.053 -0.206 -2.487 0.554 0.128 -0.311 RESID 14 (H): -3.476 -0.430 -3.039 -0.219 -0.508 -0.178 RESID 15 (F): 0.662 -0.166 -2.793 2.053 1.168 -0.249 RESID 16 (F): -4.150 -0.087 -1.652 -0.455 -0.010 -0.713 RESID 17 (K): -0.407 -0.069 -3.091 0.262 0.130 0.032 RESID 18 (N): -2.019 -0.105 -2.845 -1.293 0.281 -0.557 RESID 19 (I): -0.538 -0.156 -3.634 -0.929 -0.654 -0.183 RESID 20 (V): 0.457 -0.168 -2.760 -0.812 -0.514 -0.237 RESID 21 (T): -0.823 -0.419 7.606 -0.501 -0.840 -0.093 RESID 22 (P): ----- -0.121 -1.845 -0.973 -0.399 ----- RESID 23 (R): 0.804 -0.221 -1.801 -0.062 -0.008 0.662 RESID 24 (T): -2.099 0.022 6.705 -1.815 0.564 -0.075 RESID 25 (P): ----- -0.024 ----- -0.728 -0.877 ----- RESID 26 (P): ----- -0.027 ----- -0.575 -0.855 ----- RESID 27 (P): ----- -0.161 -1.555 0.417 -0.663 ----- RESID 28 (S): -0.234 -0.109 -1.874 -1.263 -0.304 -0.039 RESID 29 (Q): -0.190 -0.781 -2.784 1.879 -1.946 -0.284 RESID 30 (G): 1.138 ----- -1.350 0.058 ----- -0.232 RESID 31 (K): -3.429 0.123 -2.095 -1.867 0.339 -0.331 RESID 32 (G): -4.172 ----- -4.178 -0.279 ----- -0.242 RESID 33 (R): -0.854 -0.043 -3.294 -2.411 0.306 0.316 RESID 34 (G): 3.120 ----- -3.699 -1.486 ----- -0.131 RESID 35 (L): 1.382 -0.079 -3.296 -0.523 0.003 0.723 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 29 Average Difference: 0.764 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 31 Average Difference: 0.167 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 3.058 ppm Count: 31 Average Difference: 1.782 +/- 2.526 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 34 Average Difference: 0.318 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 30 Average Difference: 0.266 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 29 Average Difference: 0.077 +/- 0.339 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 124.197 -2.097 RESID 2 (Q): HA 4.120 4.120 4.727 -0.607 RESID 2 (Q): C 173.600 173.600 175.096 -1.496 RESID 2 (Q): CA 55.700 55.700 54.726 0.974 RESID 2 (Q): CB 29.200 29.200 30.372 -1.172 RESID 2 (Q): H 8.340 8.340 8.338 0.002 RESID 3 (H): N 120.300 120.300 119.787 0.513 RESID 3 (H): HA 4.490 4.490 4.328 0.162 RESID 3 (H): C 173.400 173.400 175.780 -2.380 RESID 3 (H): CA 55.700 55.700 56.980 -1.280 RESID 3 (H): CB 29.800 29.800 30.682 -0.882 RESID 3 (H): H 8.440 8.440 8.569 -0.129 RESID 4 (G): N 110.300 110.300 112.363 -2.063 RESID 4 (G): C 171.900 171.900 173.123 -1.223 RESID 4 (G): CA 45.000 45.000 43.996 1.004 RESID 4 (G): H 8.370 8.370 7.856 0.514 RESID 5 (R): N 120.800 120.800 120.250 0.550 RESID 5 (R): HA 4.240 4.240 4.676 -0.436 RESID 5 (R): C 174.700 174.700 177.321 -2.621 RESID 5 (R): CA 55.800 55.800 55.743 0.057 RESID 5 (R): CB 30.500 30.500 31.780 -1.280 RESID 5 (R): H 8.240 8.240 8.909 -0.668 RESID 6 (T): N 116.100 116.100 119.380 -3.280 RESID 6 (T): HA 4.120 4.120 4.498 -0.378 RESID 6 (T): C 172.600 172.600 175.644 -3.044 RESID 6 (T): CA 61.900 61.900 64.232 -2.332 RESID 6 (T): CB 69.500 69.500 69.138 0.362 RESID 6 (T): H 8.240 8.240 9.085 -0.845 RESID 7 (Q): N 122.000 122.000 118.917 3.083 RESID 7 (Q): HA 4.120 4.120 4.301 -0.181 RESID 7 (Q): C 173.400 173.400 176.845 -3.445 RESID 7 (Q): CA 55.800 55.800 57.965 -2.165 RESID 7 (Q): CB 29.300 29.300 28.393 0.907 RESID 7 (Q): H 8.390 8.390 8.397 -0.007 RESID 8 (D): N 121.400 121.400 117.283 4.117 RESID 8 (D): HA 4.380 4.380 4.703 -0.323 RESID 8 (D): C 173.700 173.700 175.979 -2.279 RESID 8 (D): CA 54.300 54.300 54.909 -0.609 RESID 8 (D): CB 40.800 40.800 41.596 -0.796 RESID 8 (D): H 8.180 8.180 8.248 -0.068 RESID 9 (E): N 120.600 120.600 119.911 0.689 RESID 9 (E): HA 4.140 4.140 4.439 -0.299 RESID 9 (E): C 173.700 173.700 175.157 -1.457 RESID 9 (E): CA 55.600 55.600 55.239 0.361 RESID 9 (E): CB 30.800 30.800 31.284 -0.484 RESID 9 (E): H 8.050 8.050 8.096 -0.046 RESID 10 (N): N 124.100 124.100 122.797 1.303 RESID 10 (N): HA 4.680 4.680 4.622 0.058 RESID 10 (N): C 172.400 172.400 175.160 -2.760 RESID 10 (N): CA 51.900 51.900 51.823 0.077 RESID 10 (N): CB 39.400 39.400 37.840 1.560 RESID 10 (N): H 8.950 8.950 8.739 0.211 RESID 11 (P): HA 4.250 4.250 4.315 -0.065 RESID 11 (P): CA 65.000 65.000 65.340 -0.340 RESID 11 (P): CB 32.400 32.400 32.058 0.342 RESID 12 (V): N 119.100 119.100 119.223 -0.123 RESID 12 (V): HA 3.600 3.600 3.572 0.028 RESID 12 (V): C 175.300 175.300 177.955 -2.655 RESID 12 (V): CA 66.300 66.300 65.658 0.642 RESID 12 (V): CB 31.100 31.100 31.119 -0.019 RESID 12 (V): H 8.190 8.190 7.822 0.368 RESID 13 (V): N 120.000 120.000 120.033 -0.033 RESID 13 (V): HA 3.470 3.470 3.510 -0.040 RESID 13 (V): C 175.400 175.400 177.883 -2.483 RESID 13 (V): CA 66.800 66.800 66.227 0.573 RESID 13 (V): CB 31.500 31.500 31.413 0.087 RESID 13 (V): H 7.430 7.430 7.653 -0.223 RESID 14 (H): N 116.900 116.900 118.698 -1.798 RESID 14 (H): HA 3.920 3.920 4.186 -0.266 RESID 14 (H): C 174.400 174.400 177.717 -3.317 RESID 14 (H): CA 59.700 59.700 58.769 0.931 RESID 14 (H): CB 29.300 29.300 29.978 -0.678 RESID 14 (H): H 8.320 8.320 7.987 0.333 RESID 15 (F): N 118.600 118.600 121.422 -2.822 RESID 15 (F): HA 3.970 3.970 4.074 -0.104 RESID 15 (F): C 175.200 175.200 177.102 -1.902 RESID 15 (F): CA 61.200 61.200 61.252 -0.052 RESID 15 (F): CB 39.000 39.000 38.814 0.186 RESID 15 (F): H 7.770 7.770 8.087 -0.317 RESID 16 (F): N 116.500 116.500 117.153 -0.653 RESID 16 (F): HA 3.920 3.920 3.984 -0.064 RESID 16 (F): C 175.500 175.500 177.962 -2.462 RESID 16 (F): CA 61.700 61.700 59.345 2.355 RESID 16 (F): CB 39.200 39.200 37.970 1.230 RESID 16 (F): H 7.890 7.890 8.109 -0.219 RESID 17 (K): N 117.900 117.900 119.267 -1.367 RESID 17 (K): HA 3.700 3.700 4.019 -0.319 RESID 17 (K): C 175.900 175.900 178.854 -2.954 RESID 17 (K): CA 59.700 59.700 59.508 0.192 RESID 17 (K): CB 32.300 32.300 32.197 0.103 RESID 17 (K): H 8.430 8.430 8.317 0.113 RESID 18 (N): N 115.200 115.200 116.146 -0.946 RESID 18 (N): HA 4.270 4.270 4.644 -0.374 RESID 18 (N): C 173.900 173.900 175.717 -1.817 RESID 18 (N): CA 54.500 54.500 54.819 -0.319 RESID 18 (N): CB 38.500 38.500 38.315 0.185 RESID 18 (N): H 7.460 7.460 8.082 -0.622 RESID 19 (I): N 117.600 117.600 117.161 0.439 RESID 19 (I): HA 3.680 3.680 3.927 -0.247 RESID 19 (I): C 173.800 173.800 176.995 -3.195 RESID 19 (I): CA 62.900 62.900 63.144 -0.244 RESID 19 (I): CB 37.800 37.800 38.950 -1.150 RESID 19 (I): H 7.170 7.170 7.323 -0.153 RESID 20 (V): N 113.300 113.300 113.808 -0.508 RESID 20 (V): HA 3.940 3.940 4.103 -0.163 RESID 20 (V): C 173.400 173.400 176.182 -2.782 RESID 20 (V): CA 62.200 62.200 63.198 -0.998 RESID 20 (V): CB 32.000 32.000 32.590 -0.590 RESID 20 (V): H 7.210 7.210 7.539 -0.329 RESID 21 (T): N 117.300 117.300 112.323 4.977 RESID 21 (T): HA 4.320 4.320 4.808 -0.488 RESID 21 (T): C 180.100 180.100 172.102 7.998 RESID 21 (T): CA 58.200 58.200 58.558 -0.358 RESID 21 (T): CB 69.500 69.500 69.945 -0.446 RESID 21 (T): H 7.600 7.600 7.828 -0.228 RESID 22 (P): HA 4.240 4.240 4.322 -0.082 RESID 22 (P): C 174.800 174.800 177.364 -2.564 RESID 22 (P): CA 62.800 62.800 62.949 -0.149 RESID 22 (P): CB 31.700 31.700 32.019 -0.319 RESID 23 (R): N 121.500 121.500 121.990 -0.490 RESID 23 (R): HA 4.160 4.160 4.248 -0.088 RESID 23 (R): C 174.200 174.200 176.812 -2.612 RESID 23 (R): CA 55.800 55.800 57.263 -1.463 RESID 23 (R): CB 30.600 30.600 29.716 0.884 RESID 23 (R): H 8.440 8.440 8.519 -0.079 RESID 24 (T): N 118.500 118.500 118.151 0.349 RESID 24 (T): HA 4.360 4.360 4.582 -0.222 RESID 24 (T): C 180.200 180.200 173.805 6.395 RESID 24 (T): CA 59.700 59.700 59.876 -0.176 RESID 24 (T): CB 69.600 69.600 69.724 -0.124 RESID 24 (T): H 8.150 8.150 8.941 -0.791 RESID 25 (P): HA 4.490 4.490 4.539 -0.049 RESID 25 (P): CA 61.200 61.200 61.517 -0.317 RESID 25 (P): CB 30.500 30.500 30.771 -0.271 RESID 26 (P): HA 4.520 4.520 4.190 0.330 RESID 26 (P): CA 61.100 61.100 62.056 -0.956 RESID 26 (P): CB 30.500 30.500 30.809 -0.309 RESID 27 (P): HA 4.250 4.250 4.322 -0.072 RESID 27 (P): C 175.000 175.000 176.477 -1.477 RESID 27 (P): CA 62.800 62.800 63.501 -0.701 RESID 27 (P): CB 31.700 31.700 32.213 -0.513 RESID 28 (S): N 115.800 115.800 118.461 -2.661 RESID 28 (S): HA 4.210 4.210 4.609 -0.399 RESID 28 (S): C 172.600 172.600 173.738 -1.138 RESID 28 (S): CA 58.100 58.100 57.923 0.177 RESID 28 (S): CB 63.400 63.400 64.265 -0.865 RESID 28 (S): H 8.300 8.300 8.644 -0.344 RESID 29 (Q): N 122.000 122.000 126.832 -4.832 RESID 29 (Q): HA 4.180 4.180 4.152 0.028 RESID 29 (Q): C 174.200 174.200 176.926 -2.726 RESID 29 (Q): CA 55.700 55.700 57.019 -1.319 RESID 29 (Q): CB 29.100 29.100 28.948 0.152 RESID 29 (Q): H 8.360 8.360 8.822 -0.462 RESID 30 (G): N 109.900 109.900 114.798 -4.898 RESID 30 (G): C 172.000 172.000 174.834 -2.834 RESID 30 (G): CA 45.000 45.000 45.317 -0.317 RESID 30 (G): H 8.310 8.310 8.847 -0.537 RESID 31 (K): N 120.800 120.800 119.380 1.420 RESID 31 (K): HA 4.140 4.140 4.667 -0.527 RESID 31 (K): C 175.100 175.100 176.631 -1.531 RESID 31 (K): CA 56.100 56.100 54.844 1.256 RESID 31 (K): CB 32.700 32.700 33.033 -0.334 RESID 31 (K): H 8.180 8.180 7.768 0.412 RESID 32 (G): N 109.900 109.900 107.984 1.916 RESID 32 (G): C 171.900 171.900 176.252 -4.352 RESID 32 (G): CA 45.000 45.000 46.106 -1.106 RESID 32 (G): H 8.390 8.390 8.491 -0.101 RESID 33 (R): N 120.600 120.600 121.474 -0.874 RESID 33 (R): HA 4.140 4.140 4.402 -0.262 RESID 33 (R): C 174.800 174.800 176.676 -1.876 RESID 33 (R): CA 55.900 55.900 56.231 -0.331 RESID 33 (R): CB 30.300 30.300 30.869 -0.569 RESID 33 (R): H 8.190 8.190 7.949 0.241 RESID 34 (G): N 110.000 110.000 105.503 4.497 RESID 34 (G): C 171.900 171.900 174.404 -2.504 RESID 34 (G): CA 45.000 45.000 45.268 -0.268 RESID 34 (G): H 8.400 8.400 8.267 0.133 RESID 35 (L): N 121.800 121.800 121.629 0.171 RESID 35 (L): HA 4.230 4.230 4.348 -0.118 RESID 35 (L): C 174.600 174.600 176.788 -2.188 RESID 35 (L): CA 54.800 54.800 55.203 -0.403 RESID 35 (L): CB 42.200 42.200 42.423 -0.223 RESID 35 (L): H 8.050 8.050 7.951 0.099 N HA C CA CB H RESID 3 (H): 0.513 0.162 -2.380 -1.280 -0.882 -0.129 RESID 4 (G): -2.063 ----- -1.223 1.004 ----- 0.514 RESID 5 (R): 0.550 -0.436 -2.621 0.057 -1.280 -0.668 RESID 6 (T): -3.280 -0.378 -3.044 -2.332 0.362 -0.845 RESID 7 (Q): 3.083 -0.181 -3.445 -2.165 0.907 -0.007 RESID 8 (D): 4.117 -0.323 -2.279 -0.609 -0.796 -0.068 RESID 9 (E): 0.689 -0.299 -1.457 0.361 -0.484 -0.046 RESID 10 (N): 1.303 0.058 -2.760 0.077 1.560 0.211 RESID 11 (P): ----- -0.065 ----- -0.340 0.342 ----- RESID 12 (V): -0.123 0.028 -2.655 0.642 -0.019 0.368 RESID 13 (V): -0.033 -0.040 -2.483 0.573 0.087 -0.223 RESID 14 (H): -1.798 -0.266 -3.317 0.931 -0.678 0.333 RESID 15 (F): -2.822 -0.104 -1.902 -0.052 0.186 -0.317 RESID 16 (F): -0.653 -0.064 -2.462 2.355 1.230 -0.219 RESID 17 (K): -1.367 -0.319 -2.954 0.192 0.103 0.113 RESID 18 (N): -0.946 -0.374 -1.817 -0.319 0.185 -0.622 RESID 19 (I): 0.439 -0.247 -3.195 -0.244 -1.150 -0.153 RESID 20 (V): -0.508 -0.163 -2.782 -0.998 -0.590 -0.329 RESID 21 (T): 4.977 -0.488 7.998 -0.358 -0.446 -0.228 RESID 22 (P): ----- -0.082 -2.564 -0.149 -0.319 ----- RESID 23 (R): -0.490 -0.088 -2.612 -1.463 0.884 -0.079 RESID 24 (T): 0.349 -0.222 6.395 -0.176 -0.124 -0.791 RESID 25 (P): ----- -0.049 ----- -0.317 -0.271 ----- RESID 26 (P): ----- 0.330 ----- -0.956 -0.309 ----- RESID 27 (P): ----- -0.072 -1.477 -0.701 -0.513 ----- RESID 28 (S): -2.661 -0.399 -1.138 0.177 -0.865 -0.344 RESID 29 (Q): -4.832 0.028 -2.726 -1.319 0.152 -0.462 RESID 30 (G): -4.898 ----- -2.834 -0.317 ----- -0.537 RESID 31 (K): 1.420 -0.527 -1.531 1.256 -0.334 0.412 RESID 32 (G): 1.916 ----- -4.352 -1.106 ----- -0.101 RESID 33 (R): -0.874 -0.262 -1.876 -0.331 -0.569 0.241 RESID 34 (G): 4.497 ----- -2.504 -0.268 ----- 0.133 RESID 35 (L): 0.171 -0.118 -2.188 -0.403 -0.223 0.099 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 29 Average Difference: 0.187 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 31 Average Difference: 0.192 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 3.055 ppm Count: 31 Average Difference: 1.796 +/- 2.512 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 34 Average Difference: 0.224 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.699 ppm Count: 30 Average Difference: 0.168 +/- 0.691 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 29 Average Difference: 0.129 +/- 0.356 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 124.310 -2.210 RESID 2 (Q): HA 4.120 4.120 4.207 -0.087 RESID 2 (Q): C 173.600 173.600 175.316 -1.716 RESID 2 (Q): CA 55.700 55.700 56.217 -0.516 RESID 2 (Q): CB 29.200 29.200 29.112 0.088 RESID 2 (Q): H 8.340 8.340 8.563 -0.223 RESID 3 (H): N 120.300 120.300 125.982 -5.682 RESID 3 (H): HA 4.490 4.490 4.581 -0.091 RESID 3 (H): C 173.400 173.400 174.761 -1.361 RESID 3 (H): CA 55.700 55.700 56.562 -0.862 RESID 3 (H): CB 29.800 29.800 30.621 -0.821 RESID 3 (H): H 8.440 8.440 8.508 -0.068 RESID 4 (G): N 110.300 110.300 113.511 -3.211 RESID 4 (G): C 171.900 171.900 173.555 -1.655 RESID 4 (G): CA 45.000 45.000 44.596 0.404 RESID 4 (G): H 8.370 8.370 8.146 0.224 RESID 5 (R): N 120.800 120.800 120.699 0.101 RESID 5 (R): HA 4.240 4.240 4.526 -0.286 RESID 5 (R): C 174.700 174.700 176.031 -1.331 RESID 5 (R): CA 55.800 55.800 55.961 -0.161 RESID 5 (R): CB 30.500 30.500 31.172 -0.672 RESID 5 (R): H 8.240 8.240 8.433 -0.193 RESID 6 (T): N 116.100 116.100 114.356 1.744 RESID 6 (T): HA 4.120 4.120 4.563 -0.443 RESID 6 (T): C 172.600 172.600 174.916 -2.316 RESID 6 (T): CA 61.900 61.900 61.347 0.553 RESID 6 (T): CB 69.500 69.500 70.037 -0.537 RESID 6 (T): H 8.240 8.240 8.276 -0.036 RESID 7 (Q): N 122.000 122.000 123.233 -1.233 RESID 7 (Q): HA 4.120 4.120 4.555 -0.435 RESID 7 (Q): C 173.400 173.400 175.034 -1.634 RESID 7 (Q): CA 55.800 55.800 55.225 0.575 RESID 7 (Q): CB 29.300 29.300 29.553 -0.253 RESID 7 (Q): H 8.390 8.390 8.410 -0.020 RESID 8 (D): N 121.400 121.400 121.285 0.115 RESID 8 (D): HA 4.380 4.380 4.671 -0.291 RESID 8 (D): C 173.700 173.700 176.449 -2.749 RESID 8 (D): CA 54.300 54.300 53.736 0.564 RESID 8 (D): CB 40.800 40.800 41.823 -1.023 RESID 8 (D): H 8.180 8.180 8.500 -0.320 RESID 9 (E): N 120.600 120.600 118.898 1.702 RESID 9 (E): HA 4.140 4.140 4.137 0.003 RESID 9 (E): C 173.700 173.700 176.191 -2.491 RESID 9 (E): CA 55.600 55.600 57.003 -1.403 RESID 9 (E): CB 30.800 30.800 30.716 0.084 RESID 9 (E): H 8.050 8.050 8.715 -0.665 RESID 10 (N): N 124.100 124.100 119.632 4.468 RESID 10 (N): HA 4.680 4.680 4.719 -0.039 RESID 10 (N): C 172.400 172.400 175.281 -2.881 RESID 10 (N): CA 51.900 51.900 52.753 -0.853 RESID 10 (N): CB 39.400 39.400 37.663 1.736 RESID 10 (N): H 8.950 8.950 8.593 0.357 RESID 11 (P): HA 4.250 4.250 4.516 -0.266 RESID 11 (P): CA 65.000 65.000 65.577 -0.577 RESID 11 (P): CB 32.400 32.400 32.010 0.390 RESID 12 (V): N 119.100 119.100 119.320 -0.220 RESID 12 (V): HA 3.600 3.600 3.880 -0.280 RESID 12 (V): C 175.300 175.300 178.381 -3.081 RESID 12 (V): CA 66.300 66.300 65.987 0.313 RESID 12 (V): CB 31.100 31.100 31.368 -0.268 RESID 12 (V): H 8.190 8.190 7.959 0.231 RESID 13 (V): N 120.000 120.000 120.456 -0.456 RESID 13 (V): HA 3.470 3.470 3.630 -0.160 RESID 13 (V): C 175.400 175.400 178.075 -2.675 RESID 13 (V): CA 66.800 66.800 66.056 0.744 RESID 13 (V): CB 31.500 31.500 31.301 0.199 RESID 13 (V): H 7.430 7.430 7.905 -0.475 RESID 14 (H): N 116.900 116.900 118.127 -1.227 RESID 14 (H): HA 3.920 3.920 4.461 -0.541 RESID 14 (H): C 174.400 174.400 177.711 -3.311 RESID 14 (H): CA 59.700 59.700 59.227 0.473 RESID 14 (H): CB 29.300 29.300 29.908 -0.608 RESID 14 (H): H 8.320 8.320 7.957 0.363 RESID 15 (F): N 118.600 118.600 122.173 -3.573 RESID 15 (F): HA 3.970 3.970 4.135 -0.165 RESID 15 (F): C 175.200 175.200 176.961 -1.761 RESID 15 (F): CA 61.200 61.200 61.575 -0.376 RESID 15 (F): CB 39.000 39.000 38.778 0.222 RESID 15 (F): H 7.770 7.770 8.212 -0.442 RESID 16 (F): N 116.500 116.500 119.497 -2.997 RESID 16 (F): HA 3.920 3.920 3.851 0.069 RESID 16 (F): C 175.500 175.500 177.100 -1.600 RESID 16 (F): CA 61.700 61.700 61.884 -0.184 RESID 16 (F): CB 39.200 39.200 39.243 -0.043 RESID 16 (F): H 7.890 7.890 8.251 -0.361 RESID 17 (K): N 117.900 117.900 117.912 -0.012 RESID 17 (K): HA 3.700 3.700 3.749 -0.049 RESID 17 (K): C 175.900 175.900 178.848 -2.948 RESID 17 (K): CA 59.700 59.700 59.367 0.333 RESID 17 (K): CB 32.300 32.300 32.167 0.133 RESID 17 (K): H 8.430 8.430 8.073 0.357 RESID 18 (N): N 115.200 115.200 117.236 -2.036 RESID 18 (N): HA 4.270 4.270 4.438 -0.168 RESID 18 (N): C 173.900 173.900 176.374 -2.474 RESID 18 (N): CA 54.500 54.500 55.705 -1.205 RESID 18 (N): CB 38.500 38.500 38.492 0.008 RESID 18 (N): H 7.460 7.460 8.178 -0.718 RESID 19 (I): N 117.600 117.600 118.292 -0.692 RESID 19 (I): HA 3.680 3.680 3.705 -0.025 RESID 19 (I): C 173.800 173.800 177.283 -3.483 RESID 19 (I): CA 62.900 62.900 63.733 -0.833 RESID 19 (I): CB 37.800 37.800 38.353 -0.553 RESID 19 (I): H 7.170 7.170 7.186 -0.016 RESID 20 (V): N 113.300 113.300 113.057 0.243 RESID 20 (V): HA 3.940 3.940 4.046 -0.106 RESID 20 (V): C 173.400 173.400 176.155 -2.755 RESID 20 (V): CA 62.200 62.200 63.139 -0.939 RESID 20 (V): CB 32.000 32.000 32.322 -0.322 RESID 20 (V): H 7.210 7.210 7.341 -0.131 RESID 21 (T): N 117.300 117.300 117.937 -0.637 RESID 21 (T): HA 4.320 4.320 4.732 -0.412 RESID 21 (T): C 180.100 180.100 172.509 7.591 RESID 21 (T): CA 58.200 58.200 58.666 -0.466 RESID 21 (T): CB 69.500 69.500 70.420 -0.920 RESID 21 (T): H 7.600 7.600 7.635 -0.035 RESID 22 (P): HA 4.240 4.240 4.346 -0.106 RESID 22 (P): C 174.800 174.800 176.637 -1.837 RESID 22 (P): CA 62.800 62.800 63.796 -0.996 RESID 22 (P): CB 31.700 31.700 32.085 -0.385 RESID 23 (R): N 121.500 121.500 120.782 0.718 RESID 23 (R): HA 4.160 4.160 4.336 -0.176 RESID 23 (R): C 174.200 174.200 176.046 -1.846 RESID 23 (R): CA 55.800 55.800 56.087 -0.286 RESID 23 (R): CB 30.600 30.600 30.452 0.148 RESID 23 (R): H 8.440 8.440 7.805 0.635 RESID 24 (T): N 118.500 118.500 120.990 -2.490 RESID 24 (T): HA 4.360 4.360 4.331 0.029 RESID 24 (T): C 180.200 180.200 173.289 6.911 RESID 24 (T): CA 59.700 59.700 61.330 -1.630 RESID 24 (T): CB 69.600 69.600 69.071 0.529 RESID 24 (T): H 8.150 8.150 8.194 -0.044 RESID 25 (P): HA 4.490 4.490 4.584 -0.094 RESID 25 (P): CA 61.200 61.200 62.032 -0.832 RESID 25 (P): CB 30.500 30.500 31.151 -0.651 RESID 26 (P): HA 4.520 4.520 4.361 0.159 RESID 26 (P): CA 61.100 61.100 62.231 -1.131 RESID 26 (P): CB 30.500 30.500 30.832 -0.332 RESID 27 (P): HA 4.250 4.250 4.256 -0.006 RESID 27 (P): C 175.000 175.000 176.286 -1.286 RESID 27 (P): CA 62.800 62.800 63.276 -0.476 RESID 27 (P): CB 31.700 31.700 31.992 -0.292 RESID 28 (S): N 115.800 115.800 115.567 0.233 RESID 28 (S): HA 4.210 4.210 4.662 -0.452 RESID 28 (S): C 172.600 172.600 174.310 -1.710 RESID 28 (S): CA 58.100 58.100 56.894 1.206 RESID 28 (S): CB 63.400 63.400 64.758 -1.358 RESID 28 (S): H 8.300 8.300 8.078 0.222 RESID 29 (Q): N 122.000 122.000 121.651 0.349 RESID 29 (Q): HA 4.180 4.180 4.174 0.006 RESID 29 (Q): C 174.200 174.200 177.249 -3.049 RESID 29 (Q): CA 55.700 55.700 56.681 -0.981 RESID 29 (Q): CB 29.100 29.100 29.513 -0.413 RESID 29 (Q): H 8.360 8.360 8.390 -0.030 RESID 30 (G): N 109.900 109.900 115.806 -5.906 RESID 30 (G): C 172.000 172.000 175.790 -3.790 RESID 30 (G): CA 45.000 45.000 47.223 -2.223 RESID 30 (G): H 8.310 8.310 8.884 -0.574 RESID 31 (K): N 120.800 120.800 122.054 -1.254 RESID 31 (K): HA 4.140 4.140 4.126 0.014 RESID 31 (K): C 175.100 175.100 179.093 -3.993 RESID 31 (K): CA 56.100 56.100 59.047 -2.947 RESID 31 (K): CB 32.700 32.700 32.419 0.281 RESID 31 (K): H 8.180 8.180 8.638 -0.458 RESID 32 (G): N 109.900 109.900 105.369 4.531 RESID 32 (G): C 171.900 171.900 175.322 -3.422 RESID 32 (G): CA 45.000 45.000 46.011 -1.010 RESID 32 (G): H 8.390 8.390 8.304 0.086 RESID 33 (R): N 120.600 120.600 120.719 -0.119 RESID 33 (R): HA 4.140 4.140 4.229 -0.089 RESID 33 (R): C 174.800 174.800 177.033 -2.233 RESID 33 (R): CA 55.900 55.900 56.817 -0.917 RESID 33 (R): CB 30.300 30.300 31.590 -1.290 RESID 33 (R): H 8.190 8.190 7.961 0.229 RESID 34 (G): N 110.000 110.000 106.970 3.030 RESID 34 (G): C 171.900 171.900 173.892 -1.992 RESID 34 (G): CA 45.000 45.000 44.597 0.403 RESID 34 (G): H 8.400 8.400 8.099 0.301 RESID 35 (L): N 121.800 121.800 120.965 0.835 RESID 35 (L): HA 4.230 4.230 4.764 -0.534 RESID 35 (L): C 174.600 174.600 175.607 -1.007 RESID 35 (L): CA 54.800 54.800 54.067 0.733 RESID 35 (L): CB 42.200 42.200 43.606 -1.407 RESID 35 (L): H 8.050 8.050 8.232 -0.182 N HA C CA CB H RESID 3 (H): -5.682 -0.091 -1.361 -0.862 -0.821 -0.068 RESID 4 (G): -3.211 ----- -1.655 0.404 ----- 0.224 RESID 5 (R): 0.101 -0.286 -1.331 -0.161 -0.672 -0.193 RESID 6 (T): 1.744 -0.443 -2.316 0.553 -0.537 -0.036 RESID 7 (Q): -1.233 -0.435 -1.634 0.575 -0.253 -0.020 RESID 8 (D): 0.115 -0.291 -2.749 0.564 -1.023 -0.320 RESID 9 (E): 1.702 0.003 -2.491 -1.403 0.084 -0.665 RESID 10 (N): 4.468 -0.039 -2.881 -0.853 1.736 0.357 RESID 11 (P): ----- -0.266 ----- -0.577 0.390 ----- RESID 12 (V): -0.220 -0.280 -3.081 0.313 -0.268 0.231 RESID 13 (V): -0.456 -0.160 -2.675 0.744 0.199 -0.475 RESID 14 (H): -1.227 -0.541 -3.311 0.473 -0.608 0.363 RESID 15 (F): -3.573 -0.165 -1.761 -0.376 0.222 -0.442 RESID 16 (F): -2.997 0.069 -1.600 -0.184 -0.043 -0.361 RESID 17 (K): -0.012 -0.049 -2.948 0.333 0.133 0.357 RESID 18 (N): -2.036 -0.168 -2.474 -1.205 0.008 -0.718 RESID 19 (I): -0.692 -0.025 -3.483 -0.833 -0.553 -0.016 RESID 20 (V): 0.243 -0.106 -2.755 -0.939 -0.322 -0.131 RESID 21 (T): -0.637 -0.412 7.591 -0.466 -0.920 -0.035 RESID 22 (P): ----- -0.106 -1.837 -0.996 -0.385 ----- RESID 23 (R): 0.718 -0.176 -1.846 -0.286 0.148 0.635 RESID 24 (T): -2.490 0.029 6.911 -1.630 0.529 -0.044 RESID 25 (P): ----- -0.094 ----- -0.832 -0.651 ----- RESID 26 (P): ----- 0.159 ----- -1.131 -0.332 ----- RESID 27 (P): ----- -0.006 -1.286 -0.476 -0.292 ----- RESID 28 (S): 0.233 -0.452 -1.710 1.206 -1.358 0.222 RESID 29 (Q): 0.349 0.006 -3.049 -0.981 -0.413 -0.030 RESID 30 (G): -5.906 ----- -3.790 -2.223 ----- -0.574 RESID 31 (K): -1.254 0.014 -3.993 -2.947 0.281 -0.458 RESID 32 (G): 4.531 ----- -3.422 -1.010 ----- 0.086 RESID 33 (R): -0.119 -0.089 -2.233 -0.917 -1.290 0.229 RESID 34 (G): 3.030 ----- -1.992 0.403 ----- 0.301 RESID 35 (L): 0.835 -0.534 -1.007 0.733 -1.407 -0.182 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 29 Average Difference: 0.548 +/- 2.454 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 31 Average Difference: 0.173 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 3.033 ppm Count: 31 Average Difference: 1.738 +/- 2.527 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 34 Average Difference: 0.456 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.691 ppm Count: 30 Average Difference: 0.278 +/- 0.643 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 29 Average Difference: 0.068 +/- 0.341 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 125.511 -3.411 RESID 2 (Q): HA 4.120 4.120 4.260 -0.140 RESID 2 (Q): C 173.600 173.600 175.579 -1.979 RESID 2 (Q): CA 55.700 55.700 55.894 -0.194 RESID 2 (Q): CB 29.200 29.200 29.401 -0.201 RESID 2 (Q): H 8.340 8.340 8.392 -0.052 RESID 3 (H): N 120.300 120.300 126.427 -6.127 RESID 3 (H): HA 4.490 4.490 4.494 -0.004 RESID 3 (H): C 173.400 173.400 175.393 -1.993 RESID 3 (H): CA 55.700 55.700 57.169 -1.468 RESID 3 (H): CB 29.800 29.800 31.537 -1.737 RESID 3 (H): H 8.440 8.440 8.738 -0.298 RESID 4 (G): N 110.300 110.300 111.902 -1.602 RESID 4 (G): C 171.900 171.900 173.583 -1.683 RESID 4 (G): CA 45.000 45.000 44.326 0.674 RESID 4 (G): H 8.370 8.370 8.051 0.319 RESID 5 (R): N 120.800 120.800 121.540 -0.740 RESID 5 (R): HA 4.240 4.240 4.358 -0.118 RESID 5 (R): C 174.700 174.700 177.130 -2.430 RESID 5 (R): CA 55.800 55.800 56.990 -1.190 RESID 5 (R): CB 30.500 30.500 30.558 -0.058 RESID 5 (R): H 8.240 8.240 8.317 -0.077 RESID 6 (T): N 116.100 116.100 118.713 -2.613 RESID 6 (T): HA 4.120 4.120 4.651 -0.531 RESID 6 (T): C 172.600 172.600 173.655 -1.055 RESID 6 (T): CA 61.900 61.900 61.515 0.385 RESID 6 (T): CB 69.500 69.500 70.726 -1.226 RESID 6 (T): H 8.240 8.240 8.625 -0.385 RESID 7 (Q): N 122.000 122.000 121.144 0.856 RESID 7 (Q): HA 4.120 4.120 4.459 -0.339 RESID 7 (Q): C 173.400 173.400 174.553 -1.153 RESID 7 (Q): CA 55.800 55.800 54.966 0.834 RESID 7 (Q): CB 29.300 29.300 29.748 -0.448 RESID 7 (Q): H 8.390 8.390 8.394 -0.004 RESID 8 (D): N 121.400 121.400 122.081 -0.681 RESID 8 (D): HA 4.380 4.380 4.369 0.011 RESID 8 (D): C 173.700 173.700 175.265 -1.565 RESID 8 (D): CA 54.300 54.300 55.237 -0.937 RESID 8 (D): CB 40.800 40.800 40.295 0.505 RESID 8 (D): H 8.180 8.180 8.737 -0.557 RESID 9 (E): N 120.600 120.600 118.415 2.185 RESID 9 (E): HA 4.140 4.140 4.391 -0.251 RESID 9 (E): C 173.700 173.700 175.093 -1.393 RESID 9 (E): CA 55.600 55.600 55.547 0.053 RESID 9 (E): CB 30.800 30.800 31.878 -1.078 RESID 9 (E): H 8.050 8.050 8.136 -0.086 RESID 10 (N): N 124.100 124.100 119.403 4.697 RESID 10 (N): HA 4.680 4.680 4.703 -0.023 RESID 10 (N): C 172.400 172.400 175.324 -2.924 RESID 10 (N): CA 51.900 51.900 51.855 0.045 RESID 10 (N): CB 39.400 39.400 38.109 1.291 RESID 10 (N): H 8.950 8.950 8.261 0.689 RESID 11 (P): HA 4.250 4.250 4.423 -0.172 RESID 11 (P): CA 65.000 65.000 65.248 -0.248 RESID 11 (P): CB 32.400 32.400 32.162 0.238 RESID 12 (V): N 119.100 119.100 119.504 -0.404 RESID 12 (V): HA 3.600 3.600 3.858 -0.258 RESID 12 (V): C 175.300 175.300 178.363 -3.063 RESID 12 (V): CA 66.300 66.300 65.941 0.359 RESID 12 (V): CB 31.100 31.100 31.373 -0.273 RESID 12 (V): H 8.190 8.190 7.906 0.284 RESID 13 (V): N 120.000 120.000 120.227 -0.227 RESID 13 (V): HA 3.470 3.470 3.625 -0.155 RESID 13 (V): C 175.400 175.400 177.921 -2.521 RESID 13 (V): CA 66.800 66.800 66.247 0.553 RESID 13 (V): CB 31.500 31.500 31.424 0.076 RESID 13 (V): H 7.430 7.430 7.829 -0.399 RESID 14 (H): N 116.900 116.900 118.986 -2.086 RESID 14 (H): HA 3.920 3.920 4.174 -0.254 RESID 14 (H): C 174.400 174.400 177.600 -3.200 RESID 14 (H): CA 59.700 59.700 59.043 0.657 RESID 14 (H): CB 29.300 29.300 29.850 -0.550 RESID 14 (H): H 8.320 8.320 8.257 0.063 RESID 15 (F): N 118.600 118.600 120.922 -2.322 RESID 15 (F): HA 3.970 3.970 4.042 -0.072 RESID 15 (F): C 175.200 175.200 176.923 -1.723 RESID 15 (F): CA 61.200 61.200 61.256 -0.056 RESID 15 (F): CB 39.000 39.000 39.042 -0.042 RESID 15 (F): H 7.770 7.770 8.170 -0.400 RESID 16 (F): N 116.500 116.500 118.831 -2.331 RESID 16 (F): HA 3.920 3.920 3.899 0.021 RESID 16 (F): C 175.500 175.500 177.175 -1.675 RESID 16 (F): CA 61.700 61.700 61.659 0.041 RESID 16 (F): CB 39.200 39.200 39.386 -0.186 RESID 16 (F): H 7.890 7.890 8.233 -0.343 RESID 17 (K): N 117.900 117.900 117.414 0.486 RESID 17 (K): HA 3.700 3.700 3.730 -0.030 RESID 17 (K): C 175.900 175.900 178.702 -2.802 RESID 17 (K): CA 59.700 59.700 59.567 0.133 RESID 17 (K): CB 32.300 32.300 32.203 0.097 RESID 17 (K): H 8.430 8.430 8.424 0.006 RESID 18 (N): N 115.200 115.200 116.464 -1.264 RESID 18 (N): HA 4.270 4.270 4.596 -0.326 RESID 18 (N): C 173.900 173.900 175.854 -1.954 RESID 18 (N): CA 54.500 54.500 54.769 -0.269 RESID 18 (N): CB 38.500 38.500 38.234 0.266 RESID 18 (N): H 7.460 7.460 8.143 -0.683 RESID 19 (I): N 117.600 117.600 117.661 -0.061 RESID 19 (I): HA 3.680 3.680 3.849 -0.169 RESID 19 (I): C 173.800 173.800 177.176 -3.376 RESID 19 (I): CA 62.900 62.900 63.315 -0.415 RESID 19 (I): CB 37.800 37.800 38.892 -1.092 RESID 19 (I): H 7.170 7.170 7.294 -0.124 RESID 20 (V): N 113.300 113.300 115.214 -1.914 RESID 20 (V): HA 3.940 3.940 3.967 -0.027 RESID 20 (V): C 173.400 173.400 176.276 -2.876 RESID 20 (V): CA 62.200 62.200 63.485 -1.285 RESID 20 (V): CB 32.000 32.000 32.046 -0.046 RESID 20 (V): H 7.210 7.210 7.409 -0.199 RESID 21 (T): N 117.300 117.300 111.545 5.755 RESID 21 (T): HA 4.320 4.320 4.774 -0.454 RESID 21 (T): C 180.100 180.100 171.938 8.162 RESID 21 (T): CA 58.200 58.200 58.473 -0.273 RESID 21 (T): CB 69.500 69.500 70.033 -0.533 RESID 21 (T): H 7.600 7.600 7.573 0.027 RESID 22 (P): HA 4.240 4.240 4.297 -0.057 RESID 22 (P): C 174.800 174.800 177.069 -2.269 RESID 22 (P): CA 62.800 62.800 62.821 -0.021 RESID 22 (P): CB 31.700 31.700 32.186 -0.486 RESID 23 (R): N 121.500 121.500 120.721 0.779 RESID 23 (R): HA 4.160 4.160 4.271 -0.111 RESID 23 (R): C 174.200 174.200 176.629 -2.429 RESID 23 (R): CA 55.800 55.800 57.159 -1.359 RESID 23 (R): CB 30.600 30.600 29.979 0.621 RESID 23 (R): H 8.440 8.440 8.459 -0.019 RESID 24 (T): N 118.500 118.500 121.850 -3.350 RESID 24 (T): HA 4.360 4.360 4.786 -0.426 RESID 24 (T): C 180.200 180.200 172.971 7.229 RESID 24 (T): CA 59.700 59.700 59.702 -0.002 RESID 24 (T): CB 69.600 69.600 69.972 -0.372 RESID 24 (T): H 8.150 8.150 8.909 -0.759 RESID 25 (P): HA 4.490 4.490 4.500 -0.010 RESID 25 (P): CA 61.200 61.200 62.049 -0.849 RESID 25 (P): CB 30.500 30.500 31.139 -0.639 RESID 26 (P): HA 4.520 4.520 4.689 -0.169 RESID 26 (P): CA 61.100 61.100 60.807 0.293 RESID 26 (P): CB 30.500 30.500 31.325 -0.825 RESID 27 (P): HA 4.250 4.250 4.841 -0.591 RESID 27 (P): C 175.000 175.000 177.409 -2.409 RESID 27 (P): CA 62.800 62.800 63.163 -0.363 RESID 27 (P): CB 31.700 31.700 31.984 -0.284 RESID 28 (S): N 115.800 115.800 117.035 -1.235 RESID 28 (S): HA 4.210 4.210 4.462 -0.252 RESID 28 (S): C 172.600 172.600 174.988 -2.388 RESID 28 (S): CA 58.100 58.100 57.872 0.228 RESID 28 (S): CB 63.400 63.400 63.986 -0.586 RESID 28 (S): H 8.300 8.300 8.536 -0.236 RESID 29 (Q): N 122.000 122.000 120.602 1.398 RESID 29 (Q): HA 4.180 4.180 4.283 -0.103 RESID 29 (Q): C 174.200 174.200 176.949 -2.749 RESID 29 (Q): CA 55.700 55.700 57.104 -1.404 RESID 29 (Q): CB 29.100 29.100 29.155 -0.056 RESID 29 (Q): H 8.360 8.360 8.623 -0.263 RESID 30 (G): N 109.900 109.900 110.624 -0.724 RESID 30 (G): C 172.000 172.000 175.025 -3.025 RESID 30 (G): CA 45.000 45.000 45.242 -0.242 RESID 30 (G): H 8.310 8.310 8.740 -0.430 RESID 31 (K): N 120.800 120.800 120.372 0.428 RESID 31 (K): HA 4.140 4.140 4.539 -0.399 RESID 31 (K): C 175.100 175.100 177.345 -2.245 RESID 31 (K): CA 56.100 56.100 55.546 0.554 RESID 31 (K): CB 32.700 32.700 33.339 -0.639 RESID 31 (K): H 8.180 8.180 8.015 0.165 RESID 32 (G): N 109.900 109.900 108.139 1.761 RESID 32 (G): C 171.900 171.900 175.399 -3.499 RESID 32 (G): CA 45.000 45.000 45.082 -0.082 RESID 32 (G): H 8.390 8.390 8.170 0.220 RESID 33 (R): N 120.600 120.600 122.459 -1.859 RESID 33 (R): HA 4.140 4.140 4.183 -0.043 RESID 33 (R): C 174.800 174.800 177.913 -3.113 RESID 33 (R): CA 55.900 55.900 58.470 -2.570 RESID 33 (R): CB 30.300 30.300 29.895 0.405 RESID 33 (R): H 8.190 8.190 8.278 -0.088 RESID 34 (G): N 110.000 110.000 107.290 2.710 RESID 34 (G): C 171.900 171.900 175.242 -3.342 RESID 34 (G): CA 45.000 45.000 46.377 -1.377 RESID 34 (G): H 8.400 8.400 8.798 -0.398 RESID 35 (L): N 121.800 121.800 120.975 0.825 RESID 35 (L): HA 4.230 4.230 4.350 -0.120 RESID 35 (L): C 174.600 174.600 178.070 -3.470 RESID 35 (L): CA 54.800 54.800 55.487 -0.687 RESID 35 (L): CB 42.200 42.200 42.068 0.132 RESID 35 (L): H 8.050 8.050 7.430 0.620 N HA C CA CB H RESID 3 (H): -6.127 -0.004 -1.993 -1.468 -1.737 -0.298 RESID 4 (G): -1.602 ----- -1.683 0.674 ----- 0.319 RESID 5 (R): -0.740 -0.118 -2.430 -1.190 -0.058 -0.077 RESID 6 (T): -2.613 -0.531 -1.055 0.385 -1.226 -0.385 RESID 7 (Q): 0.856 -0.339 -1.153 0.834 -0.448 -0.004 RESID 8 (D): -0.681 0.011 -1.565 -0.937 0.505 -0.557 RESID 9 (E): 2.185 -0.251 -1.393 0.053 -1.078 -0.086 RESID 10 (N): 4.697 -0.023 -2.924 0.045 1.291 0.689 RESID 11 (P): ----- -0.172 ----- -0.248 0.238 ----- RESID 12 (V): -0.404 -0.258 -3.063 0.359 -0.273 0.284 RESID 13 (V): -0.227 -0.155 -2.521 0.553 0.076 -0.399 RESID 14 (H): -2.086 -0.254 -3.200 0.657 -0.550 0.063 RESID 15 (F): -2.322 -0.072 -1.723 -0.056 -0.042 -0.400 RESID 16 (F): -2.331 0.021 -1.675 0.041 -0.186 -0.343 RESID 17 (K): 0.486 -0.030 -2.802 0.133 0.097 0.006 RESID 18 (N): -1.264 -0.326 -1.954 -0.269 0.266 -0.683 RESID 19 (I): -0.061 -0.169 -3.376 -0.415 -1.092 -0.124 RESID 20 (V): -1.914 -0.027 -2.876 -1.285 -0.046 -0.199 RESID 21 (T): 5.755 -0.454 8.162 -0.273 -0.533 0.027 RESID 22 (P): ----- -0.057 -2.269 -0.021 -0.486 ----- RESID 23 (R): 0.779 -0.111 -2.429 -1.359 0.621 -0.019 RESID 24 (T): -3.350 -0.426 7.229 -0.002 -0.372 -0.759 RESID 25 (P): ----- -0.010 ----- -0.849 -0.639 ----- RESID 26 (P): ----- -0.169 ----- 0.293 -0.825 ----- RESID 27 (P): ----- -0.591 -2.409 -0.363 -0.284 ----- RESID 28 (S): -1.235 -0.252 -2.388 0.228 -0.586 -0.236 RESID 29 (Q): 1.398 -0.103 -2.749 -1.404 -0.056 -0.263 RESID 30 (G): -0.724 ----- -3.025 -0.242 ----- -0.430 RESID 31 (K): 0.428 -0.399 -2.245 0.554 -0.639 0.165 RESID 32 (G): 1.761 ----- -3.499 -0.082 ----- 0.220 RESID 33 (R): -1.859 -0.043 -3.113 -2.570 0.405 -0.088 RESID 34 (G): 2.710 ----- -3.342 -1.377 ----- -0.398 RESID 35 (L): 0.825 -0.120 -3.470 -0.687 0.132 0.620 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 29 Average Difference: 0.382 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 31 Average Difference: 0.181 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 3.129 ppm Count: 31 Average Difference: 1.771 +/- 2.621 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 34 Average Difference: 0.308 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.652 ppm Count: 30 Average Difference: 0.257 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 29 Average Difference: 0.118 +/- 0.343 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 121.915 0.185 RESID 2 (Q): HA 4.120 4.120 4.434 -0.314 RESID 2 (Q): C 173.600 173.600 176.267 -2.667 RESID 2 (Q): CA 55.700 55.700 56.088 -0.388 RESID 2 (Q): CB 29.200 29.200 29.354 -0.153 RESID 2 (Q): H 8.340 8.340 8.203 0.137 RESID 3 (H): N 120.300 120.300 119.813 0.487 RESID 3 (H): HA 4.490 4.490 4.728 -0.238 RESID 3 (H): C 173.400 173.400 175.235 -1.835 RESID 3 (H): CA 55.700 55.700 55.338 0.362 RESID 3 (H): CB 29.800 29.800 30.370 -0.570 RESID 3 (H): H 8.440 8.440 8.444 -0.004 RESID 4 (G): N 110.300 110.300 109.710 0.590 RESID 4 (G): C 171.900 171.900 174.805 -2.905 RESID 4 (G): CA 45.000 45.000 45.416 -0.416 RESID 4 (G): H 8.370 8.370 8.753 -0.383 RESID 5 (R): N 120.800 120.800 121.312 -0.512 RESID 5 (R): HA 4.240 4.240 4.507 -0.267 RESID 5 (R): C 174.700 174.700 176.085 -1.385 RESID 5 (R): CA 55.800 55.800 56.125 -0.325 RESID 5 (R): CB 30.500 30.500 30.759 -0.259 RESID 5 (R): H 8.240 8.240 8.271 -0.031 RESID 6 (T): N 116.100 116.100 114.599 1.501 RESID 6 (T): HA 4.120 4.120 4.554 -0.434 RESID 6 (T): C 172.600 172.600 173.325 -0.725 RESID 6 (T): CA 61.900 61.900 60.050 1.850 RESID 6 (T): CB 69.500 69.500 70.912 -1.413 RESID 6 (T): H 8.240 8.240 8.340 -0.100 RESID 7 (Q): N 122.000 122.000 120.388 1.612 RESID 7 (Q): HA 4.120 4.120 4.289 -0.169 RESID 7 (Q): C 173.400 173.400 175.106 -1.706 RESID 7 (Q): CA 55.800 55.800 55.694 0.106 RESID 7 (Q): CB 29.300 29.300 29.651 -0.351 RESID 7 (Q): H 8.390 8.390 8.566 -0.176 RESID 8 (D): N 121.400 121.400 128.550 -7.150 RESID 8 (D): HA 4.380 4.380 4.669 -0.289 RESID 8 (D): C 173.700 173.700 176.123 -2.423 RESID 8 (D): CA 54.300 54.300 53.973 0.327 RESID 8 (D): CB 40.800 40.800 41.098 -0.298 RESID 8 (D): H 8.180 8.180 8.679 -0.499 RESID 9 (E): N 120.600 120.600 125.843 -5.243 RESID 9 (E): HA 4.140 4.140 4.277 -0.137 RESID 9 (E): C 173.700 173.700 176.154 -2.454 RESID 9 (E): CA 55.600 55.600 56.615 -1.015 RESID 9 (E): CB 30.800 30.800 30.694 0.106 RESID 9 (E): H 8.050 8.050 8.503 -0.453 RESID 10 (N): N 124.100 124.100 122.966 1.134 RESID 10 (N): HA 4.680 4.680 4.923 -0.243 RESID 10 (N): C 172.400 172.400 175.275 -2.875 RESID 10 (N): CA 51.900 51.900 50.431 1.469 RESID 10 (N): CB 39.400 39.400 39.015 0.385 RESID 10 (N): H 8.950 8.950 8.618 0.332 RESID 11 (P): HA 4.250 4.250 4.343 -0.093 RESID 11 (P): CA 65.000 65.000 65.476 -0.476 RESID 11 (P): CB 32.400 32.400 32.130 0.270 RESID 12 (V): N 119.100 119.100 117.340 1.760 RESID 12 (V): HA 3.600 3.600 3.761 -0.161 RESID 12 (V): C 175.300 175.300 178.026 -2.726 RESID 12 (V): CA 66.300 66.300 66.681 -0.381 RESID 12 (V): CB 31.100 31.100 31.659 -0.559 RESID 12 (V): H 8.190 8.190 8.826 -0.636 RESID 13 (V): N 120.000 120.000 120.573 -0.573 RESID 13 (V): HA 3.470 3.470 3.699 -0.229 RESID 13 (V): C 175.400 175.400 177.831 -2.431 RESID 13 (V): CA 66.800 66.800 66.393 0.407 RESID 13 (V): CB 31.500 31.500 31.611 -0.111 RESID 13 (V): H 7.430 7.430 7.764 -0.334 RESID 14 (H): N 116.900 116.900 120.616 -3.716 RESID 14 (H): HA 3.920 3.920 4.273 -0.353 RESID 14 (H): C 174.400 174.400 176.837 -2.437 RESID 14 (H): CA 59.700 59.700 59.826 -0.126 RESID 14 (H): CB 29.300 29.300 29.856 -0.556 RESID 14 (H): H 8.320 8.320 8.376 -0.056 RESID 15 (F): N 118.600 118.600 120.462 -1.862 RESID 15 (F): HA 3.970 3.970 3.949 0.021 RESID 15 (F): C 175.200 175.200 177.049 -1.849 RESID 15 (F): CA 61.200 61.200 61.508 -0.308 RESID 15 (F): CB 39.000 39.000 38.830 0.170 RESID 15 (F): H 7.770 7.770 8.451 -0.681 RESID 16 (F): N 116.500 116.500 119.808 -3.308 RESID 16 (F): HA 3.920 3.920 3.843 0.077 RESID 16 (F): C 175.500 175.500 177.124 -1.624 RESID 16 (F): CA 61.700 61.700 61.914 -0.214 RESID 16 (F): CB 39.200 39.200 39.191 0.010 RESID 16 (F): H 7.890 7.890 8.479 -0.589 RESID 17 (K): N 117.900 117.900 118.732 -0.832 RESID 17 (K): HA 3.700 3.700 3.785 -0.085 RESID 17 (K): C 175.900 175.900 179.051 -3.151 RESID 17 (K): CA 59.700 59.700 59.191 0.509 RESID 17 (K): CB 32.300 32.300 32.239 0.061 RESID 17 (K): H 8.430 8.430 8.373 0.057 RESID 18 (N): N 115.200 115.200 117.405 -2.205 RESID 18 (N): HA 4.270 4.270 4.309 -0.039 RESID 18 (N): C 173.900 173.900 176.984 -3.084 RESID 18 (N): CA 54.500 54.500 55.332 -0.832 RESID 18 (N): CB 38.500 38.500 37.977 0.523 RESID 18 (N): H 7.460 7.460 7.858 -0.398 RESID 19 (I): N 117.600 117.600 118.439 -0.839 RESID 19 (I): HA 3.680 3.680 3.700 -0.020 RESID 19 (I): C 173.800 173.800 176.767 -2.967 RESID 19 (I): CA 62.900 62.900 63.723 -0.823 RESID 19 (I): CB 37.800 37.800 38.195 -0.395 RESID 19 (I): H 7.170 7.170 7.274 -0.104 RESID 20 (V): N 113.300 113.300 118.261 -4.961 RESID 20 (V): HA 3.940 3.940 3.794 0.146 RESID 20 (V): C 173.400 173.400 176.210 -2.810 RESID 20 (V): CA 62.200 62.200 63.965 -1.765 RESID 20 (V): CB 32.000 32.000 32.321 -0.321 RESID 20 (V): H 7.210 7.210 7.552 -0.342 RESID 21 (T): N 117.300 117.300 117.405 -0.105 RESID 21 (T): HA 4.320 4.320 4.491 -0.171 RESID 21 (T): C 180.100 180.100 172.638 7.462 RESID 21 (T): CA 58.200 58.200 60.561 -2.361 RESID 21 (T): CB 69.500 69.500 69.117 0.383 RESID 21 (T): H 7.600 7.600 7.561 0.039 RESID 22 (P): HA 4.240 4.240 4.432 -0.192 RESID 22 (P): C 174.800 174.800 176.867 -2.067 RESID 22 (P): CA 62.800 62.800 63.253 -0.453 RESID 22 (P): CB 31.700 31.700 32.392 -0.692 RESID 23 (R): N 121.500 121.500 118.085 3.415 RESID 23 (R): HA 4.160 4.160 4.074 0.086 RESID 23 (R): C 174.200 174.200 175.574 -1.374 RESID 23 (R): CA 55.800 55.800 56.862 -1.062 RESID 23 (R): CB 30.600 30.600 28.222 2.378 RESID 23 (R): H 8.440 8.440 8.607 -0.167 RESID 24 (T): N 118.500 118.500 116.034 2.466 RESID 24 (T): HA 4.360 4.360 4.519 -0.159 RESID 24 (T): C 180.200 180.200 173.456 6.744 RESID 24 (T): CA 59.700 59.700 60.728 -1.028 RESID 24 (T): CB 69.600 69.600 69.590 0.010 RESID 24 (T): H 8.150 8.150 8.211 -0.061 RESID 25 (P): HA 4.490 4.490 4.701 -0.211 RESID 25 (P): CA 61.200 61.200 61.271 -0.071 RESID 25 (P): CB 30.500 30.500 31.152 -0.652 RESID 26 (P): HA 4.520 4.520 4.320 0.200 RESID 26 (P): CA 61.100 61.100 62.240 -1.140 RESID 26 (P): CB 30.500 30.500 31.137 -0.637 RESID 27 (P): HA 4.250 4.250 4.475 -0.225 RESID 27 (P): C 175.000 175.000 176.315 -1.315 RESID 27 (P): CA 62.800 62.800 62.431 0.369 RESID 27 (P): CB 31.700 31.700 32.293 -0.593 RESID 28 (S): N 115.800 115.800 119.132 -3.332 RESID 28 (S): HA 4.210 4.210 4.617 -0.407 RESID 28 (S): C 172.600 172.600 174.102 -1.502 RESID 28 (S): CA 58.100 58.100 58.339 -0.239 RESID 28 (S): CB 63.400 63.400 64.680 -1.280 RESID 28 (S): H 8.300 8.300 8.942 -0.642 RESID 29 (Q): N 122.000 122.000 120.986 1.014 RESID 29 (Q): HA 4.180 4.180 4.650 -0.470 RESID 29 (Q): C 174.200 174.200 176.660 -2.460 RESID 29 (Q): CA 55.700 55.700 53.714 1.986 RESID 29 (Q): CB 29.100 29.100 32.770 -3.670 RESID 29 (Q): H 8.360 8.360 8.630 -0.270 RESID 30 (G): N 109.900 109.900 107.550 2.350 RESID 30 (G): C 172.000 172.000 173.276 -1.276 RESID 30 (G): CA 45.000 45.000 44.081 0.919 RESID 30 (G): H 8.310 8.310 8.332 -0.022 RESID 31 (K): N 120.800 120.800 120.007 0.793 RESID 31 (K): HA 4.140 4.140 4.233 -0.093 RESID 31 (K): C 175.100 175.100 176.757 -1.657 RESID 31 (K): CA 56.100 56.100 57.013 -0.913 RESID 31 (K): CB 32.700 32.700 32.649 0.051 RESID 31 (K): H 8.180 8.180 8.241 -0.061 RESID 32 (G): N 109.900 109.900 112.210 -2.310 RESID 32 (G): C 171.900 171.900 173.163 -1.263 RESID 32 (G): CA 45.000 45.000 44.447 0.553 RESID 32 (G): H 8.390 8.390 8.437 -0.047 RESID 33 (R): N 120.600 120.600 121.382 -0.782 RESID 33 (R): HA 4.140 4.140 4.652 -0.512 RESID 33 (R): C 174.800 174.800 177.264 -2.464 RESID 33 (R): CA 55.900 55.900 55.409 0.491 RESID 33 (R): CB 30.300 30.300 32.282 -1.982 RESID 33 (R): H 8.190 8.190 8.628 -0.438 RESID 34 (G): N 110.000 110.000 115.317 -5.317 RESID 34 (G): C 171.900 171.900 174.841 -2.941 RESID 34 (G): CA 45.000 45.000 47.082 -2.082 RESID 34 (G): H 8.400 8.400 9.159 -0.759 RESID 35 (L): N 121.800 121.800 120.640 1.160 RESID 35 (L): HA 4.230 4.230 4.450 -0.220 RESID 35 (L): C 174.600 174.600 177.873 -3.273 RESID 35 (L): CA 54.800 54.800 54.919 -0.119 RESID 35 (L): CB 42.200 42.200 42.077 0.124 RESID 35 (L): H 8.050 8.050 7.864 0.186 N HA C CA CB H RESID 3 (H): 0.487 -0.238 -1.835 0.362 -0.570 -0.004 RESID 4 (G): 0.590 ----- -2.905 -0.416 ----- -0.383 RESID 5 (R): -0.512 -0.267 -1.385 -0.325 -0.259 -0.031 RESID 6 (T): 1.501 -0.434 -0.725 1.850 -1.413 -0.100 RESID 7 (Q): 1.612 -0.169 -1.706 0.106 -0.351 -0.176 RESID 8 (D): -7.150 -0.289 -2.423 0.327 -0.298 -0.499 RESID 9 (E): -5.243 -0.137 -2.454 -1.015 0.106 -0.453 RESID 10 (N): 1.134 -0.243 -2.875 1.469 0.385 0.332 RESID 11 (P): ----- -0.093 ----- -0.476 0.270 ----- RESID 12 (V): 1.760 -0.161 -2.726 -0.381 -0.559 -0.636 RESID 13 (V): -0.573 -0.229 -2.431 0.407 -0.111 -0.334 RESID 14 (H): -3.716 -0.353 -2.437 -0.126 -0.556 -0.056 RESID 15 (F): -1.862 0.021 -1.849 -0.308 0.170 -0.681 RESID 16 (F): -3.308 0.077 -1.624 -0.214 0.010 -0.589 RESID 17 (K): -0.832 -0.085 -3.151 0.509 0.061 0.057 RESID 18 (N): -2.205 -0.039 -3.084 -0.832 0.523 -0.398 RESID 19 (I): -0.839 -0.020 -2.967 -0.823 -0.395 -0.104 RESID 20 (V): -4.961 0.146 -2.810 -1.765 -0.321 -0.342 RESID 21 (T): -0.105 -0.171 7.462 -2.361 0.383 0.039 RESID 22 (P): ----- -0.192 -2.067 -0.453 -0.692 ----- RESID 23 (R): 3.415 0.086 -1.374 -1.062 2.378 -0.167 RESID 24 (T): 2.466 -0.159 6.744 -1.028 0.010 -0.061 RESID 25 (P): ----- -0.211 ----- -0.071 -0.652 ----- RESID 26 (P): ----- 0.200 ----- -1.140 -0.637 ----- RESID 27 (P): ----- -0.225 -1.315 0.369 -0.593 ----- RESID 28 (S): -3.332 -0.407 -1.502 -0.239 -1.280 -0.642 RESID 29 (Q): 1.014 -0.470 -2.460 1.986 -3.670 -0.270 RESID 30 (G): 2.350 ----- -1.276 0.919 ----- -0.022 RESID 31 (K): 0.793 -0.093 -1.657 -0.913 0.051 -0.061 RESID 32 (G): -2.310 ----- -1.263 0.553 ----- -0.047 RESID 33 (R): -0.782 -0.512 -2.464 0.491 -1.982 -0.438 RESID 34 (G): -5.317 ----- -2.941 -2.082 ----- -0.759 RESID 35 (L): 1.160 -0.220 -3.273 -0.119 0.124 0.186 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 29 Average Difference: 0.848 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 31 Average Difference: 0.175 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 2.866 ppm Count: 31 Average Difference: 1.595 +/- 2.421 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 34 Average Difference: 0.211 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 30 Average Difference: 0.334 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 29 Average Difference: 0.224 +/- 0.284 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 126.058 -3.958 RESID 2 (Q): HA 4.120 4.120 4.346 -0.226 RESID 2 (Q): C 173.600 173.600 175.947 -2.347 RESID 2 (Q): CA 55.700 55.700 55.761 -0.061 RESID 2 (Q): CB 29.200 29.200 29.813 -0.613 RESID 2 (Q): H 8.340 8.340 8.544 -0.204 RESID 3 (H): N 120.300 120.300 119.594 0.706 RESID 3 (H): HA 4.490 4.490 4.373 0.117 RESID 3 (H): C 173.400 173.400 175.139 -1.739 RESID 3 (H): CA 55.700 55.700 56.237 -0.537 RESID 3 (H): CB 29.800 29.800 30.732 -0.932 RESID 3 (H): H 8.440 8.440 8.245 0.195 RESID 4 (G): N 110.300 110.300 107.239 3.061 RESID 4 (G): C 171.900 171.900 172.770 -0.870 RESID 4 (G): CA 45.000 45.000 44.266 0.734 RESID 4 (G): H 8.370 8.370 8.719 -0.349 RESID 5 (R): N 120.800 120.800 119.572 1.228 RESID 5 (R): HA 4.240 4.240 4.541 -0.301 RESID 5 (R): C 174.700 174.700 177.468 -2.768 RESID 5 (R): CA 55.800 55.800 55.735 0.065 RESID 5 (R): CB 30.500 30.500 31.480 -0.980 RESID 5 (R): H 8.240 8.240 8.668 -0.428 RESID 6 (T): N 116.100 116.100 122.845 -6.745 RESID 6 (T): HA 4.120 4.120 4.168 -0.048 RESID 6 (T): C 172.600 172.600 176.841 -4.241 RESID 6 (T): CA 61.900 61.900 66.156 -4.256 RESID 6 (T): CB 69.500 69.500 68.908 0.592 RESID 6 (T): H 8.240 8.240 8.767 -0.527 RESID 7 (Q): N 122.000 122.000 120.808 1.192 RESID 7 (Q): HA 4.120 4.120 4.207 -0.087 RESID 7 (Q): C 173.400 173.400 176.549 -3.149 RESID 7 (Q): CA 55.800 55.800 58.477 -2.677 RESID 7 (Q): CB 29.300 29.300 28.121 1.179 RESID 7 (Q): H 8.390 8.390 8.426 -0.036 RESID 8 (D): N 121.400 121.400 117.026 4.374 RESID 8 (D): HA 4.380 4.380 4.609 -0.229 RESID 8 (D): C 173.700 173.700 176.656 -2.956 RESID 8 (D): CA 54.300 54.300 55.927 -1.627 RESID 8 (D): CB 40.800 40.800 41.386 -0.586 RESID 8 (D): H 8.180 8.180 7.917 0.263 RESID 9 (E): N 120.600 120.600 118.464 2.136 RESID 9 (E): HA 4.140 4.140 4.498 -0.358 RESID 9 (E): C 173.700 173.700 175.218 -1.518 RESID 9 (E): CA 55.600 55.600 54.980 0.620 RESID 9 (E): CB 30.800 30.800 32.714 -1.914 RESID 9 (E): H 8.050 8.050 8.220 -0.170 RESID 10 (N): N 124.100 124.100 120.986 3.114 RESID 10 (N): HA 4.680 4.680 4.786 -0.106 RESID 10 (N): C 172.400 172.400 175.451 -3.051 RESID 10 (N): CA 51.900 51.900 52.142 -0.242 RESID 10 (N): CB 39.400 39.400 37.872 1.528 RESID 10 (N): H 8.950 8.950 8.642 0.308 RESID 11 (P): HA 4.250 4.250 4.577 -0.327 RESID 11 (P): CA 65.000 65.000 65.522 -0.522 RESID 11 (P): CB 32.400 32.400 32.081 0.319 RESID 12 (V): N 119.100 119.100 119.458 -0.358 RESID 12 (V): HA 3.600 3.600 3.852 -0.252 RESID 12 (V): C 175.300 175.300 178.406 -3.106 RESID 12 (V): CA 66.300 66.300 66.025 0.275 RESID 12 (V): CB 31.100 31.100 31.355 -0.254 RESID 12 (V): H 8.190 8.190 7.975 0.215 RESID 13 (V): N 120.000 120.000 120.366 -0.366 RESID 13 (V): HA 3.470 3.470 3.632 -0.162 RESID 13 (V): C 175.400 175.400 178.083 -2.683 RESID 13 (V): CA 66.800 66.800 66.066 0.734 RESID 13 (V): CB 31.500 31.500 31.301 0.199 RESID 13 (V): H 7.430 7.430 7.860 -0.430 RESID 14 (H): N 116.900 116.900 118.320 -1.420 RESID 14 (H): HA 3.920 3.920 4.347 -0.427 RESID 14 (H): C 174.400 174.400 177.710 -3.310 RESID 14 (H): CA 59.700 59.700 58.903 0.797 RESID 14 (H): CB 29.300 29.300 29.410 -0.110 RESID 14 (H): H 8.320 8.320 8.051 0.269 RESID 15 (F): N 118.600 118.600 121.854 -3.254 RESID 15 (F): HA 3.970 3.970 4.079 -0.109 RESID 15 (F): C 175.200 175.200 176.895 -1.695 RESID 15 (F): CA 61.200 61.200 61.324 -0.124 RESID 15 (F): CB 39.000 39.000 38.680 0.320 RESID 15 (F): H 7.770 7.770 8.299 -0.529 RESID 16 (F): N 116.500 116.500 119.119 -2.619 RESID 16 (F): HA 3.920 3.920 3.849 0.071 RESID 16 (F): C 175.500 175.500 177.145 -1.645 RESID 16 (F): CA 61.700 61.700 61.714 -0.014 RESID 16 (F): CB 39.200 39.200 39.290 -0.090 RESID 16 (F): H 7.890 7.890 8.059 -0.169 RESID 17 (K): N 117.900 117.900 118.059 -0.159 RESID 17 (K): HA 3.700 3.700 3.804 -0.104 RESID 17 (K): C 175.900 175.900 178.773 -2.873 RESID 17 (K): CA 59.700 59.700 59.482 0.218 RESID 17 (K): CB 32.300 32.300 32.278 0.022 RESID 17 (K): H 8.430 8.430 8.089 0.341 RESID 18 (N): N 115.200 115.200 116.464 -1.264 RESID 18 (N): HA 4.270 4.270 4.582 -0.312 RESID 18 (N): C 173.900 173.900 176.089 -2.189 RESID 18 (N): CA 54.500 54.500 54.845 -0.345 RESID 18 (N): CB 38.500 38.500 38.276 0.224 RESID 18 (N): H 7.460 7.460 8.119 -0.659 RESID 19 (I): N 117.600 117.600 117.975 -0.375 RESID 19 (I): HA 3.680 3.680 3.813 -0.133 RESID 19 (I): C 173.800 173.800 177.210 -3.410 RESID 19 (I): CA 62.900 62.900 63.536 -0.636 RESID 19 (I): CB 37.800 37.800 38.642 -0.842 RESID 19 (I): H 7.170 7.170 7.287 -0.117 RESID 20 (V): N 113.300 113.300 113.677 -0.377 RESID 20 (V): HA 3.940 3.940 4.042 -0.102 RESID 20 (V): C 173.400 173.400 176.173 -2.773 RESID 20 (V): CA 62.200 62.200 63.252 -1.052 RESID 20 (V): CB 32.000 32.000 32.225 -0.225 RESID 20 (V): H 7.210 7.210 7.315 -0.105 RESID 21 (T): N 117.300 117.300 118.467 -1.167 RESID 21 (T): HA 4.320 4.320 4.765 -0.445 RESID 21 (T): C 180.100 180.100 172.230 7.870 RESID 21 (T): CA 58.200 58.200 59.174 -0.974 RESID 21 (T): CB 69.500 69.500 70.215 -0.715 RESID 21 (T): H 7.600 7.600 7.789 -0.189 RESID 22 (P): HA 4.240 4.240 4.497 -0.257 RESID 22 (P): C 174.800 174.800 176.967 -2.167 RESID 22 (P): CA 62.800 62.800 62.473 0.327 RESID 22 (P): CB 31.700 31.700 32.481 -0.781 RESID 23 (R): N 121.500 121.500 119.869 1.631 RESID 23 (R): HA 4.160 4.160 4.279 -0.119 RESID 23 (R): C 174.200 174.200 176.466 -2.266 RESID 23 (R): CA 55.800 55.800 57.559 -1.759 RESID 23 (R): CB 30.600 30.600 29.772 0.828 RESID 23 (R): H 8.440 8.440 8.609 -0.169 RESID 24 (T): N 118.500 118.500 116.532 1.968 RESID 24 (T): HA 4.360 4.360 4.630 -0.270 RESID 24 (T): C 180.200 180.200 172.042 8.158 RESID 24 (T): CA 59.700 59.700 58.005 1.695 RESID 24 (T): CB 69.600 69.600 70.061 -0.461 RESID 24 (T): H 8.150 8.150 8.132 0.018 RESID 25 (P): HA 4.490 4.490 4.377 0.113 RESID 25 (P): CA 61.200 61.200 62.088 -0.888 RESID 25 (P): CB 30.500 30.500 30.730 -0.230 RESID 26 (P): HA 4.520 4.520 4.583 -0.063 RESID 26 (P): CA 61.100 61.100 61.178 -0.079 RESID 26 (P): CB 30.500 30.500 31.466 -0.966 RESID 27 (P): HA 4.250 4.250 4.525 -0.275 RESID 27 (P): C 175.000 175.000 177.081 -2.081 RESID 27 (P): CA 62.800 62.800 62.394 0.406 RESID 27 (P): CB 31.700 31.700 32.622 -0.922 RESID 28 (S): N 115.800 115.800 115.503 0.297 RESID 28 (S): HA 4.210 4.210 4.294 -0.084 RESID 28 (S): C 172.600 172.600 175.185 -2.585 RESID 28 (S): CA 58.100 58.100 58.018 0.082 RESID 28 (S): CB 63.400 63.400 63.908 -0.508 RESID 28 (S): H 8.300 8.300 8.407 -0.107 RESID 29 (Q): N 122.000 122.000 124.023 -2.023 RESID 29 (Q): HA 4.180 4.180 4.152 0.028 RESID 29 (Q): C 174.200 174.200 176.419 -2.219 RESID 29 (Q): CA 55.700 55.700 56.636 -0.936 RESID 29 (Q): CB 29.100 29.100 29.176 -0.076 RESID 29 (Q): H 8.360 8.360 8.468 -0.108 RESID 30 (G): N 109.900 109.900 115.155 -5.255 RESID 30 (G): C 172.000 172.000 174.313 -2.313 RESID 30 (G): CA 45.000 45.000 45.366 -0.366 RESID 30 (G): H 8.310 8.310 8.717 -0.407 RESID 31 (K): N 120.800 120.800 120.940 -0.140 RESID 31 (K): HA 4.140 4.140 4.484 -0.344 RESID 31 (K): C 175.100 175.100 177.177 -2.077 RESID 31 (K): CA 56.100 56.100 55.184 0.915 RESID 31 (K): CB 32.700 32.700 33.707 -1.007 RESID 31 (K): H 8.180 8.180 7.955 0.225 RESID 32 (G): N 109.900 109.900 108.389 1.511 RESID 32 (G): C 171.900 171.900 174.276 -2.376 RESID 32 (G): CA 45.000 45.000 43.860 1.140 RESID 32 (G): H 8.390 8.390 8.442 -0.052 RESID 33 (R): N 120.600 120.600 120.056 0.544 RESID 33 (R): HA 4.140 4.140 4.320 -0.180 RESID 33 (R): C 174.800 174.800 176.390 -1.590 RESID 33 (R): CA 55.900 55.900 56.535 -0.635 RESID 33 (R): CB 30.300 30.300 30.548 -0.248 RESID 33 (R): H 8.190 8.190 8.537 -0.347 RESID 34 (G): N 110.000 110.000 106.560 3.440 RESID 34 (G): C 171.900 171.900 174.013 -2.113 RESID 34 (G): CA 45.000 45.000 45.228 -0.228 RESID 34 (G): H 8.400 8.400 8.287 0.113 RESID 35 (L): N 121.800 121.800 119.136 2.664 RESID 35 (L): HA 4.230 4.230 4.583 -0.353 RESID 35 (L): C 174.600 174.600 176.878 -2.278 RESID 35 (L): CA 54.800 54.800 54.139 0.660 RESID 35 (L): CB 42.200 42.200 42.883 -0.683 RESID 35 (L): H 8.050 8.050 7.965 0.085 N HA C CA CB H RESID 3 (H): 0.706 0.117 -1.739 -0.537 -0.932 0.195 RESID 4 (G): 3.061 ----- -0.870 0.734 ----- -0.349 RESID 5 (R): 1.228 -0.301 -2.768 0.065 -0.980 -0.428 RESID 6 (T): -6.745 -0.048 -4.241 -4.256 0.592 -0.527 RESID 7 (Q): 1.192 -0.087 -3.149 -2.677 1.179 -0.036 RESID 8 (D): 4.374 -0.229 -2.956 -1.627 -0.586 0.263 RESID 9 (E): 2.136 -0.358 -1.518 0.620 -1.914 -0.170 RESID 10 (N): 3.114 -0.106 -3.051 -0.242 1.528 0.308 RESID 11 (P): ----- -0.327 ----- -0.522 0.319 ----- RESID 12 (V): -0.358 -0.252 -3.106 0.275 -0.254 0.215 RESID 13 (V): -0.366 -0.162 -2.683 0.734 0.199 -0.430 RESID 14 (H): -1.420 -0.427 -3.310 0.797 -0.110 0.269 RESID 15 (F): -3.254 -0.109 -1.695 -0.124 0.320 -0.529 RESID 16 (F): -2.619 0.071 -1.645 -0.014 -0.090 -0.169 RESID 17 (K): -0.159 -0.104 -2.873 0.218 0.022 0.341 RESID 18 (N): -1.264 -0.312 -2.189 -0.345 0.224 -0.659 RESID 19 (I): -0.375 -0.133 -3.410 -0.636 -0.842 -0.117 RESID 20 (V): -0.377 -0.102 -2.773 -1.052 -0.225 -0.105 RESID 21 (T): -1.167 -0.445 7.870 -0.974 -0.715 -0.189 RESID 22 (P): ----- -0.257 -2.167 0.327 -0.781 ----- RESID 23 (R): 1.631 -0.119 -2.266 -1.759 0.828 -0.169 RESID 24 (T): 1.968 -0.270 8.158 1.695 -0.461 0.018 RESID 25 (P): ----- 0.113 ----- -0.888 -0.230 ----- RESID 26 (P): ----- -0.063 ----- -0.079 -0.966 ----- RESID 27 (P): ----- -0.275 -2.081 0.406 -0.922 ----- RESID 28 (S): 0.297 -0.084 -2.585 0.082 -0.508 -0.107 RESID 29 (Q): -2.023 0.028 -2.219 -0.936 -0.076 -0.108 RESID 30 (G): -5.255 ----- -2.313 -0.366 ----- -0.407 RESID 31 (K): -0.140 -0.344 -2.077 0.915 -1.007 0.225 RESID 32 (G): 1.511 ----- -2.376 1.140 ----- -0.052 RESID 33 (R): 0.544 -0.180 -1.590 -0.635 -0.248 -0.347 RESID 34 (G): 3.440 ----- -2.113 -0.228 ----- 0.113 RESID 35 (L): 2.664 -0.353 -2.278 0.660 -0.683 0.085 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 29 Average Difference: 0.056 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 31 Average Difference: 0.190 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 3.176 ppm Count: 31 Average Difference: 1.754 +/- 2.692 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 34 Average Difference: 0.273 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 30 Average Difference: 0.264 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.293 ppm Count: 29 Average Difference: 0.106 +/- 0.278 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 126.178 -4.078 RESID 2 (Q): HA 4.120 4.120 4.290 -0.170 RESID 2 (Q): C 173.600 173.600 174.846 -1.246 RESID 2 (Q): CA 55.700 55.700 55.056 0.644 RESID 2 (Q): CB 29.200 29.200 29.636 -0.436 RESID 2 (Q): H 8.340 8.340 8.401 -0.061 RESID 3 (H): N 120.300 120.300 124.671 -4.371 RESID 3 (H): HA 4.490 4.490 4.710 -0.220 RESID 3 (H): C 173.400 173.400 175.298 -1.898 RESID 3 (H): CA 55.700 55.700 55.059 0.641 RESID 3 (H): CB 29.800 29.800 33.065 -3.265 RESID 3 (H): H 8.440 8.440 8.396 0.044 RESID 4 (G): N 110.300 110.300 107.931 2.369 RESID 4 (G): C 171.900 171.900 174.824 -2.924 RESID 4 (G): CA 45.000 45.000 44.635 0.365 RESID 4 (G): H 8.370 8.370 8.668 -0.298 RESID 5 (R): N 120.800 120.800 120.228 0.572 RESID 5 (R): HA 4.240 4.240 4.200 0.040 RESID 5 (R): C 174.700 174.700 177.174 -2.474 RESID 5 (R): CA 55.800 55.800 58.267 -2.467 RESID 5 (R): CB 30.500 30.500 30.388 0.112 RESID 5 (R): H 8.240 8.240 8.689 -0.449 RESID 6 (T): N 116.100 116.100 107.879 8.221 RESID 6 (T): HA 4.120 4.120 4.360 -0.240 RESID 6 (T): C 172.600 172.600 175.020 -2.420 RESID 6 (T): CA 61.900 61.900 62.601 -0.701 RESID 6 (T): CB 69.500 69.500 69.447 0.053 RESID 6 (T): H 8.240 8.240 7.747 0.493 RESID 7 (Q): N 122.000 122.000 118.238 3.762 RESID 7 (Q): HA 4.120 4.120 4.476 -0.356 RESID 7 (Q): C 173.400 173.400 175.058 -1.658 RESID 7 (Q): CA 55.800 55.800 55.424 0.376 RESID 7 (Q): CB 29.300 29.300 28.734 0.566 RESID 7 (Q): H 8.390 8.390 7.939 0.451 RESID 8 (D): N 121.400 121.400 121.208 0.192 RESID 8 (D): HA 4.380 4.380 4.404 -0.024 RESID 8 (D): C 173.700 173.700 176.033 -2.333 RESID 8 (D): CA 54.300 54.300 54.548 -0.249 RESID 8 (D): CB 40.800 40.800 41.017 -0.217 RESID 8 (D): H 8.180 8.180 7.582 0.598 RESID 9 (E): N 120.600 120.600 124.298 -3.698 RESID 9 (E): HA 4.140 4.140 4.109 0.031 RESID 9 (E): C 173.700 173.700 176.014 -2.314 RESID 9 (E): CA 55.600 55.600 56.284 -0.684 RESID 9 (E): CB 30.800 30.800 30.633 0.167 RESID 9 (E): H 8.050 8.050 8.327 -0.277 RESID 10 (N): N 124.100 124.100 122.431 1.669 RESID 10 (N): HA 4.680 4.680 4.657 0.023 RESID 10 (N): C 172.400 172.400 175.253 -2.853 RESID 10 (N): CA 51.900 51.900 52.350 -0.450 RESID 10 (N): CB 39.400 39.400 38.429 0.971 RESID 10 (N): H 8.950 8.950 8.516 0.434 RESID 11 (P): HA 4.250 4.250 4.265 -0.015 RESID 11 (P): CA 65.000 65.000 65.592 -0.592 RESID 11 (P): CB 32.400 32.400 32.070 0.330 RESID 12 (V): N 119.100 119.100 118.265 0.835 RESID 12 (V): HA 3.600 3.600 3.767 -0.167 RESID 12 (V): C 175.300 175.300 178.085 -2.785 RESID 12 (V): CA 66.300 66.300 66.939 -0.638 RESID 12 (V): CB 31.100 31.100 31.600 -0.500 RESID 12 (V): H 8.190 8.190 8.556 -0.366 RESID 13 (V): N 120.000 120.000 120.111 -0.111 RESID 13 (V): HA 3.470 3.470 3.743 -0.273 RESID 13 (V): C 175.400 175.400 178.074 -2.674 RESID 13 (V): CA 66.800 66.800 66.278 0.521 RESID 13 (V): CB 31.500 31.500 31.483 0.017 RESID 13 (V): H 7.430 7.430 7.842 -0.412 RESID 14 (H): N 116.900 116.900 120.271 -3.371 RESID 14 (H): HA 3.920 3.920 4.301 -0.381 RESID 14 (H): C 174.400 174.400 177.091 -2.691 RESID 14 (H): CA 59.700 59.700 59.780 -0.080 RESID 14 (H): CB 29.300 29.300 30.008 -0.708 RESID 14 (H): H 8.320 8.320 8.858 -0.538 RESID 15 (F): N 118.600 118.600 120.795 -2.195 RESID 15 (F): HA 3.970 3.970 3.987 -0.017 RESID 15 (F): C 175.200 175.200 177.044 -1.844 RESID 15 (F): CA 61.200 61.200 61.511 -0.311 RESID 15 (F): CB 39.000 39.000 38.822 0.178 RESID 15 (F): H 7.770 7.770 8.375 -0.605 RESID 16 (F): N 116.500 116.500 119.566 -3.066 RESID 16 (F): HA 3.920 3.920 3.827 0.093 RESID 16 (F): C 175.500 175.500 177.008 -1.508 RESID 16 (F): CA 61.700 61.700 61.752 -0.052 RESID 16 (F): CB 39.200 39.200 39.193 0.007 RESID 16 (F): H 7.890 7.890 8.301 -0.411 RESID 17 (K): N 117.900 117.900 118.465 -0.565 RESID 17 (K): HA 3.700 3.700 3.688 0.012 RESID 17 (K): C 175.900 175.900 178.877 -2.977 RESID 17 (K): CA 59.700 59.700 59.592 0.108 RESID 17 (K): CB 32.300 32.300 32.092 0.208 RESID 17 (K): H 8.430 8.430 8.221 0.209 RESID 18 (N): N 115.200 115.200 117.123 -1.923 RESID 18 (N): HA 4.270 4.270 4.289 -0.019 RESID 18 (N): C 173.900 173.900 177.149 -3.249 RESID 18 (N): CA 54.500 54.500 55.676 -1.177 RESID 18 (N): CB 38.500 38.500 37.991 0.509 RESID 18 (N): H 7.460 7.460 7.928 -0.468 RESID 19 (I): N 117.600 117.600 118.786 -1.186 RESID 19 (I): HA 3.680 3.680 3.650 0.030 RESID 19 (I): C 173.800 173.800 177.328 -3.528 RESID 19 (I): CA 62.900 62.900 64.079 -1.179 RESID 19 (I): CB 37.800 37.800 38.066 -0.266 RESID 19 (I): H 7.170 7.170 7.132 0.038 RESID 20 (V): N 113.300 113.300 113.033 0.267 RESID 20 (V): HA 3.940 3.940 3.998 -0.058 RESID 20 (V): C 173.400 173.400 176.257 -2.857 RESID 20 (V): CA 62.200 62.200 63.438 -1.238 RESID 20 (V): CB 32.000 32.000 32.465 -0.465 RESID 20 (V): H 7.210 7.210 7.326 -0.116 RESID 21 (T): N 117.300 117.300 117.884 -0.584 RESID 21 (T): HA 4.320 4.320 4.679 -0.359 RESID 21 (T): C 180.100 180.100 172.513 7.587 RESID 21 (T): CA 58.200 58.200 58.907 -0.707 RESID 21 (T): CB 69.500 69.500 69.413 0.087 RESID 21 (T): H 7.600 7.600 7.766 -0.166 RESID 22 (P): HA 4.240 4.240 4.261 -0.021 RESID 22 (P): C 174.800 174.800 177.213 -2.413 RESID 22 (P): CA 62.800 62.800 64.604 -1.804 RESID 22 (P): CB 31.700 31.700 31.961 -0.261 RESID 23 (R): N 121.500 121.500 115.661 5.839 RESID 23 (R): HA 4.160 4.160 4.593 -0.433 RESID 23 (R): C 174.200 174.200 175.872 -1.672 RESID 23 (R): CA 55.800 55.800 55.045 0.755 RESID 23 (R): CB 30.600 30.600 29.704 0.896 RESID 23 (R): H 8.440 8.440 7.930 0.510 RESID 24 (T): N 118.500 118.500 118.113 0.387 RESID 24 (T): HA 4.360 4.360 4.344 0.016 RESID 24 (T): C 180.200 180.200 173.735 6.465 RESID 24 (T): CA 59.700 59.700 60.818 -1.118 RESID 24 (T): CB 69.600 69.600 69.806 -0.206 RESID 24 (T): H 8.150 8.150 7.472 0.678 RESID 25 (P): HA 4.490 4.490 4.715 -0.225 RESID 25 (P): CA 61.200 61.200 61.506 -0.306 RESID 25 (P): CB 30.500 30.500 31.235 -0.735 RESID 26 (P): HA 4.520 4.520 4.590 -0.070 RESID 26 (P): CA 61.100 61.100 61.231 -0.132 RESID 26 (P): CB 30.500 30.500 30.841 -0.341 RESID 27 (P): HA 4.250 4.250 4.275 -0.025 RESID 27 (P): C 175.000 175.000 176.874 -1.874 RESID 27 (P): CA 62.800 62.800 63.319 -0.519 RESID 27 (P): CB 31.700 31.700 31.571 0.129 RESID 28 (S): N 115.800 115.800 118.326 -2.526 RESID 28 (S): HA 4.210 4.210 4.556 -0.346 RESID 28 (S): C 172.600 172.600 174.407 -1.807 RESID 28 (S): CA 58.100 58.100 58.947 -0.847 RESID 28 (S): CB 63.400 63.400 64.166 -0.766 RESID 28 (S): H 8.300 8.300 8.041 0.259 RESID 29 (Q): N 122.000 122.000 123.020 -1.020 RESID 29 (Q): HA 4.180 4.180 4.562 -0.382 RESID 29 (Q): C 174.200 174.200 175.767 -1.567 RESID 29 (Q): CA 55.700 55.700 55.757 -0.056 RESID 29 (Q): CB 29.100 29.100 30.710 -1.610 RESID 29 (Q): H 8.360 8.360 8.512 -0.152 RESID 30 (G): N 109.900 109.900 109.044 0.856 RESID 30 (G): C 172.000 172.000 174.429 -2.429 RESID 30 (G): CA 45.000 45.000 43.720 1.280 RESID 30 (G): H 8.310 8.310 8.512 -0.202 RESID 31 (K): N 120.800 120.800 119.875 0.925 RESID 31 (K): HA 4.140 4.140 4.257 -0.117 RESID 31 (K): C 175.100 175.100 177.088 -1.988 RESID 31 (K): CA 56.100 56.100 56.718 -0.618 RESID 31 (K): CB 32.700 32.700 32.350 0.350 RESID 31 (K): H 8.180 8.180 8.496 -0.316 RESID 32 (G): N 109.900 109.900 109.041 0.859 RESID 32 (G): C 171.900 171.900 173.787 -1.887 RESID 32 (G): CA 45.000 45.000 44.295 0.705 RESID 32 (G): H 8.390 8.390 7.693 0.697 RESID 33 (R): N 120.600 120.600 119.146 1.454 RESID 33 (R): HA 4.140 4.140 4.335 -0.195 RESID 33 (R): C 174.800 174.800 177.860 -3.060 RESID 33 (R): CA 55.900 55.900 56.067 -0.167 RESID 33 (R): CB 30.300 30.300 30.936 -0.636 RESID 33 (R): H 8.190 8.190 8.250 -0.060 RESID 34 (G): N 110.000 110.000 109.975 0.025 RESID 34 (G): C 171.900 171.900 174.561 -2.661 RESID 34 (G): CA 45.000 45.000 46.640 -1.640 RESID 34 (G): H 8.400 8.400 8.889 -0.489 RESID 35 (L): N 121.800 121.800 119.233 2.567 RESID 35 (L): HA 4.230 4.230 4.487 -0.257 RESID 35 (L): C 174.600 174.600 177.412 -2.812 RESID 35 (L): CA 54.800 54.800 53.849 0.951 RESID 35 (L): CB 42.200 42.200 41.856 0.344 RESID 35 (L): H 8.050 8.050 7.725 0.325 N HA C CA CB H RESID 3 (H): -4.371 -0.220 -1.898 0.641 -3.265 0.044 RESID 4 (G): 2.369 ----- -2.924 0.365 ----- -0.298 RESID 5 (R): 0.572 0.040 -2.474 -2.467 0.112 -0.449 RESID 6 (T): 8.221 -0.240 -2.420 -0.701 0.053 0.493 RESID 7 (Q): 3.762 -0.356 -1.658 0.376 0.566 0.451 RESID 8 (D): 0.192 -0.024 -2.333 -0.249 -0.217 0.598 RESID 9 (E): -3.698 0.031 -2.314 -0.684 0.167 -0.277 RESID 10 (N): 1.669 0.023 -2.853 -0.450 0.971 0.434 RESID 11 (P): ----- -0.015 ----- -0.592 0.330 ----- RESID 12 (V): 0.835 -0.167 -2.785 -0.638 -0.500 -0.366 RESID 13 (V): -0.111 -0.273 -2.674 0.521 0.017 -0.412 RESID 14 (H): -3.371 -0.381 -2.691 -0.080 -0.708 -0.538 RESID 15 (F): -2.195 -0.017 -1.844 -0.311 0.178 -0.605 RESID 16 (F): -3.066 0.093 -1.508 -0.052 0.007 -0.411 RESID 17 (K): -0.565 0.012 -2.977 0.108 0.208 0.209 RESID 18 (N): -1.923 -0.019 -3.249 -1.177 0.509 -0.468 RESID 19 (I): -1.186 0.030 -3.528 -1.179 -0.266 0.038 RESID 20 (V): 0.267 -0.058 -2.857 -1.238 -0.465 -0.116 RESID 21 (T): -0.584 -0.359 7.587 -0.707 0.087 -0.166 RESID 22 (P): ----- -0.021 -2.413 -1.804 -0.261 ----- RESID 23 (R): 5.839 -0.433 -1.672 0.755 0.896 0.510 RESID 24 (T): 0.387 0.016 6.465 -1.118 -0.206 0.678 RESID 25 (P): ----- -0.225 ----- -0.306 -0.735 ----- RESID 26 (P): ----- -0.070 ----- -0.132 -0.341 ----- RESID 27 (P): ----- -0.025 -1.874 -0.519 0.129 ----- RESID 28 (S): -2.526 -0.346 -1.807 -0.847 -0.766 0.259 RESID 29 (Q): -1.020 -0.382 -1.567 -0.056 -1.610 -0.152 RESID 30 (G): 0.856 ----- -2.429 1.280 ----- -0.202 RESID 31 (K): 0.925 -0.117 -1.988 -0.618 0.350 -0.316 RESID 32 (G): 0.859 ----- -1.887 0.705 ----- 0.697 RESID 33 (R): 1.454 -0.195 -3.060 -0.167 -0.636 -0.060 RESID 34 (G): 0.025 ----- -2.661 -1.640 ----- -0.489 RESID 35 (L): 2.567 -0.257 -2.812 0.951 0.344 0.325 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 29 Average Difference: -0.073 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 31 Average Difference: 0.143 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 2.952 ppm Count: 31 Average Difference: 1.753 +/- 2.415 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 34 Average Difference: 0.335 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 30 Average Difference: 0.183 +/- 0.790 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 29 Average Difference: 0.022 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 123.226 -1.126 RESID 2 (Q): HA 4.120 4.120 4.318 -0.198 RESID 2 (Q): C 173.600 173.600 175.354 -1.754 RESID 2 (Q): CA 55.700 55.700 55.440 0.261 RESID 2 (Q): CB 29.200 29.200 29.519 -0.319 RESID 2 (Q): H 8.340 8.340 8.106 0.234 RESID 3 (H): N 120.300 120.300 125.184 -4.884 RESID 3 (H): HA 4.490 4.490 4.526 -0.036 RESID 3 (H): C 173.400 173.400 175.299 -1.899 RESID 3 (H): CA 55.700 55.700 56.758 -1.058 RESID 3 (H): CB 29.800 29.800 31.504 -1.704 RESID 3 (H): H 8.440 8.440 8.801 -0.361 RESID 4 (G): N 110.300 110.300 113.778 -3.478 RESID 4 (G): C 171.900 171.900 172.755 -0.855 RESID 4 (G): CA 45.000 45.000 43.975 1.025 RESID 4 (G): H 8.370 8.370 8.307 0.063 RESID 5 (R): N 120.800 120.800 119.906 0.894 RESID 5 (R): HA 4.240 4.240 4.569 -0.329 RESID 5 (R): C 174.700 174.700 177.929 -3.229 RESID 5 (R): CA 55.800 55.800 55.610 0.190 RESID 5 (R): CB 30.500 30.500 31.706 -1.206 RESID 5 (R): H 8.240 8.240 8.591 -0.351 RESID 6 (T): N 116.100 116.100 120.913 -4.813 RESID 6 (T): HA 4.120 4.120 4.211 -0.091 RESID 6 (T): C 172.600 172.600 176.954 -4.354 RESID 6 (T): CA 61.900 61.900 66.373 -4.473 RESID 6 (T): CB 69.500 69.500 68.821 0.679 RESID 6 (T): H 8.240 8.240 9.044 -0.804 RESID 7 (Q): N 122.000 122.000 119.296 2.704 RESID 7 (Q): HA 4.120 4.120 4.195 -0.075 RESID 7 (Q): C 173.400 173.400 176.562 -3.162 RESID 7 (Q): CA 55.800 55.800 58.301 -2.501 RESID 7 (Q): CB 29.300 29.300 28.277 1.023 RESID 7 (Q): H 8.390 8.390 8.586 -0.196 RESID 8 (D): N 121.400 121.400 117.938 3.462 RESID 8 (D): HA 4.380 4.380 4.592 -0.212 RESID 8 (D): C 173.700 173.700 176.996 -3.296 RESID 8 (D): CA 54.300 54.300 55.521 -1.221 RESID 8 (D): CB 40.800 40.800 40.989 -0.189 RESID 8 (D): H 8.180 8.180 8.234 -0.054 RESID 9 (E): N 120.600 120.600 119.107 1.493 RESID 9 (E): HA 4.140 4.140 4.415 -0.275 RESID 9 (E): C 173.700 173.700 176.110 -2.410 RESID 9 (E): CA 55.600 55.600 55.249 0.351 RESID 9 (E): CB 30.800 30.800 30.429 0.371 RESID 9 (E): H 8.050 8.050 8.327 -0.277 RESID 10 (N): N 124.100 124.100 120.141 3.959 RESID 10 (N): HA 4.680 4.680 4.857 -0.177 RESID 10 (N): C 172.400 172.400 175.414 -3.014 RESID 10 (N): CA 51.900 51.900 51.562 0.338 RESID 10 (N): CB 39.400 39.400 37.919 1.481 RESID 10 (N): H 8.950 8.950 8.483 0.467 RESID 11 (P): HA 4.250 4.250 4.612 -0.362 RESID 11 (P): CA 65.000 65.000 65.621 -0.621 RESID 11 (P): CB 32.400 32.400 32.099 0.301 RESID 12 (V): N 119.100 119.100 119.459 -0.359 RESID 12 (V): HA 3.600 3.600 3.893 -0.293 RESID 12 (V): C 175.300 175.300 178.390 -3.090 RESID 12 (V): CA 66.300 66.300 65.947 0.353 RESID 12 (V): CB 31.100 31.100 31.420 -0.320 RESID 12 (V): H 8.190 8.190 7.995 0.195 RESID 13 (V): N 120.000 120.000 120.795 -0.795 RESID 13 (V): HA 3.470 3.470 3.612 -0.142 RESID 13 (V): C 175.400 175.400 178.004 -2.604 RESID 13 (V): CA 66.800 66.800 66.093 0.707 RESID 13 (V): CB 31.500 31.500 31.238 0.262 RESID 13 (V): H 7.430 7.430 7.871 -0.441 RESID 14 (H): N 116.900 116.900 118.626 -1.726 RESID 14 (H): HA 3.920 3.920 4.211 -0.291 RESID 14 (H): C 174.400 174.400 177.786 -3.386 RESID 14 (H): CA 59.700 59.700 59.366 0.334 RESID 14 (H): CB 29.300 29.300 29.504 -0.204 RESID 14 (H): H 8.320 8.320 8.266 0.054 RESID 15 (F): N 118.600 118.600 120.972 -2.372 RESID 15 (F): HA 3.970 3.970 4.116 -0.146 RESID 15 (F): C 175.200 175.200 177.258 -2.058 RESID 15 (F): CA 61.200 61.200 61.442 -0.242 RESID 15 (F): CB 39.000 39.000 38.923 0.077 RESID 15 (F): H 7.770 7.770 8.287 -0.517 RESID 16 (F): N 116.500 116.500 119.236 -2.736 RESID 16 (F): HA 3.920 3.920 3.876 0.044 RESID 16 (F): C 175.500 175.500 177.229 -1.729 RESID 16 (F): CA 61.700 61.700 61.945 -0.245 RESID 16 (F): CB 39.200 39.200 39.228 -0.028 RESID 16 (F): H 7.890 7.890 8.468 -0.578 RESID 17 (K): N 117.900 117.900 118.127 -0.227 RESID 17 (K): HA 3.700 3.700 3.761 -0.061 RESID 17 (K): C 175.900 175.900 179.111 -3.211 RESID 17 (K): CA 59.700 59.700 59.551 0.149 RESID 17 (K): CB 32.300 32.300 32.163 0.136 RESID 17 (K): H 8.430 8.430 8.288 0.142 RESID 18 (N): N 115.200 115.200 115.982 -0.782 RESID 18 (N): HA 4.270 4.270 4.517 -0.247 RESID 18 (N): C 173.900 173.900 175.529 -1.629 RESID 18 (N): CA 54.500 54.500 55.071 -0.570 RESID 18 (N): CB 38.500 38.500 38.105 0.395 RESID 18 (N): H 7.460 7.460 7.911 -0.451 RESID 19 (I): N 117.600 117.600 117.240 0.360 RESID 19 (I): HA 3.680 3.680 3.868 -0.188 RESID 19 (I): C 173.800 173.800 177.135 -3.335 RESID 19 (I): CA 62.900 62.900 61.924 0.976 RESID 19 (I): CB 37.800 37.800 38.298 -0.498 RESID 19 (I): H 7.170 7.170 7.254 -0.084 RESID 20 (V): N 113.300 113.300 113.322 -0.022 RESID 20 (V): HA 3.940 3.940 4.001 -0.061 RESID 20 (V): C 173.400 173.400 176.143 -2.743 RESID 20 (V): CA 62.200 62.200 63.142 -0.942 RESID 20 (V): CB 32.000 32.000 32.439 -0.439 RESID 20 (V): H 7.210 7.210 7.460 -0.250 RESID 21 (T): N 117.300 117.300 112.134 5.166 RESID 21 (T): HA 4.320 4.320 4.749 -0.429 RESID 21 (T): C 180.100 180.100 171.995 8.105 RESID 21 (T): CA 58.200 58.200 58.469 -0.269 RESID 21 (T): CB 69.500 69.500 69.895 -0.395 RESID 21 (T): H 7.600 7.600 7.700 -0.100 RESID 22 (P): HA 4.240 4.240 4.322 -0.082 RESID 22 (P): C 174.800 174.800 177.024 -2.224 RESID 22 (P): CA 62.800 62.800 63.078 -0.278 RESID 22 (P): CB 31.700 31.700 32.064 -0.364 RESID 23 (R): N 121.500 121.500 124.540 -3.040 RESID 23 (R): HA 4.160 4.160 4.210 -0.050 RESID 23 (R): C 174.200 174.200 176.258 -2.058 RESID 23 (R): CA 55.800 55.800 57.473 -1.673 RESID 23 (R): CB 30.600 30.600 30.031 0.569 RESID 23 (R): H 8.440 8.440 8.597 -0.157 RESID 24 (T): N 118.500 118.500 122.793 -4.293 RESID 24 (T): HA 4.360 4.360 4.546 -0.186 RESID 24 (T): C 180.200 180.200 172.210 7.990 RESID 24 (T): CA 59.700 59.700 59.165 0.535 RESID 24 (T): CB 69.600 69.600 69.890 -0.290 RESID 24 (T): H 8.150 8.150 8.127 0.023 RESID 25 (P): HA 4.490 4.490 4.387 0.103 RESID 25 (P): CA 61.200 61.200 61.971 -0.771 RESID 25 (P): CB 30.500 30.500 31.104 -0.604 RESID 26 (P): HA 4.520 4.520 4.121 0.399 RESID 26 (P): CA 61.100 61.100 62.009 -0.909 RESID 26 (P): CB 30.500 30.500 31.594 -1.094 RESID 27 (P): HA 4.250 4.250 4.487 -0.237 RESID 27 (P): C 175.000 175.000 176.860 -1.860 RESID 27 (P): CA 62.800 62.800 62.557 0.243 RESID 27 (P): CB 31.700 31.700 32.746 -1.046 RESID 28 (S): N 115.800 115.800 116.449 -0.649 RESID 28 (S): HA 4.210 4.210 4.415 -0.205 RESID 28 (S): C 172.600 172.600 174.551 -1.951 RESID 28 (S): CA 58.100 58.100 57.755 0.345 RESID 28 (S): CB 63.400 63.400 64.059 -0.659 RESID 28 (S): H 8.300 8.300 8.413 -0.113 RESID 29 (Q): N 122.000 122.000 120.999 1.001 RESID 29 (Q): HA 4.180 4.180 4.226 -0.046 RESID 29 (Q): C 174.200 174.200 177.066 -2.866 RESID 29 (Q): CA 55.700 55.700 57.359 -1.659 RESID 29 (Q): CB 29.100 29.100 28.971 0.129 RESID 29 (Q): H 8.360 8.360 8.579 -0.219 RESID 30 (G): N 109.900 109.900 109.653 0.247 RESID 30 (G): C 172.000 172.000 174.505 -2.505 RESID 30 (G): CA 45.000 45.000 44.830 0.170 RESID 30 (G): H 8.310 8.310 8.733 -0.423 RESID 31 (K): N 120.800 120.800 122.004 -1.204 RESID 31 (K): HA 4.140 4.140 4.634 -0.494 RESID 31 (K): C 175.100 175.100 176.920 -1.820 RESID 31 (K): CA 56.100 56.100 55.050 1.050 RESID 31 (K): CB 32.700 32.700 33.445 -0.745 RESID 31 (K): H 8.180 8.180 7.581 0.599 RESID 32 (G): N 109.900 109.900 108.696 1.204 RESID 32 (G): C 171.900 171.900 174.850 -2.950 RESID 32 (G): CA 45.000 45.000 44.404 0.596 RESID 32 (G): H 8.390 8.390 8.570 -0.180 RESID 33 (R): N 120.600 120.600 120.387 0.213 RESID 33 (R): HA 4.140 4.140 4.173 -0.033 RESID 33 (R): C 174.800 174.800 178.893 -4.093 RESID 33 (R): CA 55.900 55.900 58.870 -2.970 RESID 33 (R): CB 30.300 30.300 30.337 -0.037 RESID 33 (R): H 8.190 8.190 8.680 -0.490 RESID 34 (G): N 110.000 110.000 108.433 1.567 RESID 34 (G): C 171.900 171.900 175.425 -3.525 RESID 34 (G): CA 45.000 45.000 46.170 -1.170 RESID 34 (G): H 8.400 8.400 8.738 -0.338 RESID 35 (L): N 121.800 121.800 120.823 0.977 RESID 35 (L): HA 4.230 4.230 4.248 -0.018 RESID 35 (L): C 174.600 174.600 177.802 -3.202 RESID 35 (L): CA 54.800 54.800 56.026 -1.226 RESID 35 (L): CB 42.200 42.200 42.322 -0.122 RESID 35 (L): H 8.050 8.050 7.646 0.404 N HA C CA CB H RESID 3 (H): -4.884 -0.036 -1.899 -1.058 -1.704 -0.361 RESID 4 (G): -3.478 ----- -0.855 1.025 ----- 0.063 RESID 5 (R): 0.894 -0.329 -3.229 0.190 -1.206 -0.351 RESID 6 (T): -4.813 -0.091 -4.354 -4.473 0.679 -0.804 RESID 7 (Q): 2.704 -0.075 -3.162 -2.501 1.023 -0.196 RESID 8 (D): 3.462 -0.212 -3.296 -1.221 -0.189 -0.054 RESID 9 (E): 1.493 -0.275 -2.410 0.351 0.371 -0.277 RESID 10 (N): 3.959 -0.177 -3.014 0.338 1.481 0.467 RESID 11 (P): ----- -0.362 ----- -0.621 0.301 ----- RESID 12 (V): -0.359 -0.293 -3.090 0.353 -0.320 0.195 RESID 13 (V): -0.795 -0.142 -2.604 0.707 0.262 -0.441 RESID 14 (H): -1.726 -0.291 -3.386 0.334 -0.204 0.054 RESID 15 (F): -2.372 -0.146 -2.058 -0.242 0.077 -0.517 RESID 16 (F): -2.736 0.044 -1.729 -0.245 -0.028 -0.578 RESID 17 (K): -0.227 -0.061 -3.211 0.149 0.136 0.142 RESID 18 (N): -0.782 -0.247 -1.629 -0.570 0.395 -0.451 RESID 19 (I): 0.360 -0.188 -3.335 0.976 -0.498 -0.084 RESID 20 (V): -0.022 -0.061 -2.743 -0.942 -0.439 -0.250 RESID 21 (T): 5.166 -0.429 8.105 -0.269 -0.395 -0.100 RESID 22 (P): ----- -0.082 -2.224 -0.278 -0.364 ----- RESID 23 (R): -3.040 -0.050 -2.058 -1.673 0.569 -0.157 RESID 24 (T): -4.293 -0.186 7.990 0.535 -0.290 0.023 RESID 25 (P): ----- 0.103 ----- -0.771 -0.604 ----- RESID 26 (P): ----- 0.399 ----- -0.909 -1.094 ----- RESID 27 (P): ----- -0.237 -1.860 0.243 -1.046 ----- RESID 28 (S): -0.649 -0.205 -1.951 0.345 -0.659 -0.113 RESID 29 (Q): 1.001 -0.046 -2.866 -1.659 0.129 -0.219 RESID 30 (G): 0.247 ----- -2.505 0.170 ----- -0.423 RESID 31 (K): -1.204 -0.494 -1.820 1.050 -0.745 0.599 RESID 32 (G): 1.204 ----- -2.950 0.596 ----- -0.180 RESID 33 (R): 0.213 -0.033 -4.093 -2.970 -0.037 -0.490 RESID 34 (G): 1.567 ----- -3.525 -1.170 ----- -0.338 RESID 35 (L): 0.977 -0.018 -3.202 -1.226 -0.122 0.404 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 29 Average Difference: 0.319 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 31 Average Difference: 0.149 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 3.365 ppm Count: 31 Average Difference: 1.959 +/- 2.782 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 34 Average Difference: 0.446 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 0.674 ppm Count: 30 Average Difference: 0.161 +/- 0.666 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 29 Average Difference: 0.145 +/- 0.327 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 121.943 0.157 RESID 2 (Q): HA 4.120 4.120 4.324 -0.204 RESID 2 (Q): C 173.600 173.600 176.001 -2.401 RESID 2 (Q): CA 55.700 55.700 56.254 -0.554 RESID 2 (Q): CB 29.200 29.200 29.415 -0.215 RESID 2 (Q): H 8.340 8.340 8.287 0.053 RESID 3 (H): N 120.300 120.300 121.520 -1.220 RESID 3 (H): HA 4.490 4.490 4.606 -0.116 RESID 3 (H): C 173.400 173.400 174.710 -1.310 RESID 3 (H): CA 55.700 55.700 55.765 -0.065 RESID 3 (H): CB 29.800 29.800 30.588 -0.788 RESID 3 (H): H 8.440 8.440 8.233 0.207 RESID 4 (G): N 110.300 110.300 107.787 2.513 RESID 4 (G): C 171.900 171.900 173.584 -1.684 RESID 4 (G): CA 45.000 45.000 44.426 0.574 RESID 4 (G): H 8.370 8.370 9.102 -0.732 RESID 5 (R): N 120.800 120.800 118.665 2.135 RESID 5 (R): HA 4.240 4.240 4.242 -0.002 RESID 5 (R): C 174.700 174.700 178.022 -3.322 RESID 5 (R): CA 55.800 55.800 57.190 -1.389 RESID 5 (R): CB 30.500 30.500 30.948 -0.448 RESID 5 (R): H 8.240 8.240 8.576 -0.336 RESID 6 (T): N 116.100 116.100 115.936 0.164 RESID 6 (T): HA 4.120 4.120 3.985 0.135 RESID 6 (T): C 172.600 172.600 176.038 -3.438 RESID 6 (T): CA 61.900 61.900 66.400 -4.500 RESID 6 (T): CB 69.500 69.500 68.964 0.536 RESID 6 (T): H 8.240 8.240 8.532 -0.292 RESID 7 (Q): N 122.000 122.000 119.023 2.977 RESID 7 (Q): HA 4.120 4.120 4.135 -0.015 RESID 7 (Q): C 173.400 173.400 177.160 -3.760 RESID 7 (Q): CA 55.800 55.800 58.508 -2.708 RESID 7 (Q): CB 29.300 29.300 28.751 0.549 RESID 7 (Q): H 8.390 8.390 8.335 0.055 RESID 8 (D): N 121.400 121.400 117.841 3.559 RESID 8 (D): HA 4.380 4.380 4.628 -0.248 RESID 8 (D): C 173.700 173.700 175.713 -2.013 RESID 8 (D): CA 54.300 54.300 55.630 -1.331 RESID 8 (D): CB 40.800 40.800 41.141 -0.341 RESID 8 (D): H 8.180 8.180 8.168 0.012 RESID 9 (E): N 120.600 120.600 120.067 0.533 RESID 9 (E): HA 4.140 4.140 4.486 -0.346 RESID 9 (E): C 173.700 173.700 174.787 -1.087 RESID 9 (E): CA 55.600 55.600 55.294 0.306 RESID 9 (E): CB 30.800 30.800 31.513 -0.713 RESID 9 (E): H 8.050 8.050 8.180 -0.130 RESID 10 (N): N 124.100 124.100 125.469 -1.369 RESID 10 (N): HA 4.680 4.680 4.745 -0.065 RESID 10 (N): C 172.400 172.400 175.081 -2.681 RESID 10 (N): CA 51.900 51.900 52.172 -0.272 RESID 10 (N): CB 39.400 39.400 37.713 1.687 RESID 10 (N): H 8.950 8.950 8.805 0.145 RESID 11 (P): HA 4.250 4.250 3.839 0.411 RESID 11 (P): CA 65.000 65.000 65.668 -0.668 RESID 11 (P): CB 32.400 32.400 31.616 0.784 RESID 12 (V): N 119.100 119.100 116.116 2.984 RESID 12 (V): HA 3.600 3.600 3.633 -0.033 RESID 12 (V): C 175.300 175.300 177.979 -2.679 RESID 12 (V): CA 66.300 66.300 65.963 0.338 RESID 12 (V): CB 31.100 31.100 31.476 -0.376 RESID 12 (V): H 8.190 8.190 8.103 0.087 RESID 13 (V): N 120.000 120.000 120.340 -0.340 RESID 13 (V): HA 3.470 3.470 3.581 -0.111 RESID 13 (V): C 175.400 175.400 177.530 -2.130 RESID 13 (V): CA 66.800 66.800 66.469 0.331 RESID 13 (V): CB 31.500 31.500 31.412 0.088 RESID 13 (V): H 7.430 7.430 7.450 -0.020 RESID 14 (H): N 116.900 116.900 121.109 -4.209 RESID 14 (H): HA 3.920 3.920 4.286 -0.366 RESID 14 (H): C 174.400 174.400 177.806 -3.406 RESID 14 (H): CA 59.700 59.700 60.056 -0.356 RESID 14 (H): CB 29.300 29.300 29.804 -0.504 RESID 14 (H): H 8.320 8.320 8.198 0.122 RESID 15 (F): N 118.600 118.600 117.971 0.629 RESID 15 (F): HA 3.970 3.970 4.162 -0.192 RESID 15 (F): C 175.200 175.200 178.087 -2.887 RESID 15 (F): CA 61.200 61.200 59.458 1.742 RESID 15 (F): CB 39.000 39.000 37.382 1.618 RESID 15 (F): H 7.770 7.770 8.134 -0.364 RESID 16 (F): N 116.500 116.500 120.474 -3.974 RESID 16 (F): HA 3.920 3.920 4.000 -0.080 RESID 16 (F): C 175.500 175.500 177.215 -1.715 RESID 16 (F): CA 61.700 61.700 62.215 -0.515 RESID 16 (F): CB 39.200 39.200 39.221 -0.021 RESID 16 (F): H 7.890 7.890 8.558 -0.668 RESID 17 (K): N 117.900 117.900 118.560 -0.660 RESID 17 (K): HA 3.700 3.700 3.689 0.011 RESID 17 (K): C 175.900 175.900 178.862 -2.962 RESID 17 (K): CA 59.700 59.700 59.757 -0.057 RESID 17 (K): CB 32.300 32.300 32.106 0.194 RESID 17 (K): H 8.430 8.430 8.437 -0.007 RESID 18 (N): N 115.200 115.200 117.504 -2.304 RESID 18 (N): HA 4.270 4.270 4.401 -0.131 RESID 18 (N): C 173.900 173.900 177.190 -3.290 RESID 18 (N): CA 54.500 54.500 55.785 -1.284 RESID 18 (N): CB 38.500 38.500 38.410 0.090 RESID 18 (N): H 7.460 7.460 7.951 -0.491 RESID 19 (I): N 117.600 117.600 117.806 -0.206 RESID 19 (I): HA 3.680 3.680 3.824 -0.144 RESID 19 (I): C 173.800 173.800 177.218 -3.418 RESID 19 (I): CA 62.900 62.900 63.937 -1.037 RESID 19 (I): CB 37.800 37.800 38.601 -0.801 RESID 19 (I): H 7.170 7.170 7.408 -0.238 RESID 20 (V): N 113.300 113.300 112.913 0.387 RESID 20 (V): HA 3.940 3.940 4.010 -0.070 RESID 20 (V): C 173.400 173.400 176.091 -2.691 RESID 20 (V): CA 62.200 62.200 62.731 -0.531 RESID 20 (V): CB 32.000 32.000 32.242 -0.242 RESID 20 (V): H 7.210 7.210 7.521 -0.311 RESID 21 (T): N 117.300 117.300 113.041 4.259 RESID 21 (T): HA 4.320 4.320 4.729 -0.409 RESID 21 (T): C 180.100 180.100 172.518 7.582 RESID 21 (T): CA 58.200 58.200 58.691 -0.491 RESID 21 (T): CB 69.500 69.500 69.953 -0.453 RESID 21 (T): H 7.600 7.600 7.744 -0.144 RESID 22 (P): HA 4.240 4.240 4.316 -0.076 RESID 22 (P): C 174.800 174.800 176.470 -1.670 RESID 22 (P): CA 62.800 62.800 62.846 -0.046 RESID 22 (P): CB 31.700 31.700 32.270 -0.570 RESID 23 (R): N 121.500 121.500 121.004 0.496 RESID 23 (R): HA 4.160 4.160 4.126 0.034 RESID 23 (R): C 174.200 174.200 177.106 -2.906 RESID 23 (R): CA 55.800 55.800 57.460 -1.660 RESID 23 (R): CB 30.600 30.600 29.498 1.102 RESID 23 (R): H 8.440 8.440 8.548 -0.108 RESID 24 (T): N 118.500 118.500 118.892 -0.392 RESID 24 (T): HA 4.360 4.360 4.769 -0.409 RESID 24 (T): C 180.200 180.200 173.681 6.519 RESID 24 (T): CA 59.700 59.700 58.850 0.850 RESID 24 (T): CB 69.600 69.600 69.497 0.103 RESID 24 (T): H 8.150 8.150 8.899 -0.749 RESID 25 (P): HA 4.490 4.490 4.751 -0.261 RESID 25 (P): CA 61.200 61.200 61.704 -0.504 RESID 25 (P): CB 30.500 30.500 30.705 -0.205 RESID 26 (P): HA 4.520 4.520 4.712 -0.192 RESID 26 (P): CA 61.100 61.100 61.515 -0.415 RESID 26 (P): CB 30.500 30.500 30.950 -0.450 RESID 27 (P): HA 4.250 4.250 4.434 -0.184 RESID 27 (P): C 175.000 175.000 176.509 -1.509 RESID 27 (P): CA 62.800 62.800 62.347 0.453 RESID 27 (P): CB 31.700 31.700 32.285 -0.585 RESID 28 (S): N 115.800 115.800 114.574 1.226 RESID 28 (S): HA 4.210 4.210 4.431 -0.221 RESID 28 (S): C 172.600 172.600 175.043 -2.443 RESID 28 (S): CA 58.100 58.100 57.857 0.243 RESID 28 (S): CB 63.400 63.400 63.905 -0.505 RESID 28 (S): H 8.300 8.300 8.133 0.167 RESID 29 (Q): N 122.000 122.000 120.941 1.059 RESID 29 (Q): HA 4.180 4.180 4.201 -0.021 RESID 29 (Q): C 174.200 174.200 175.960 -1.760 RESID 29 (Q): CA 55.700 55.700 56.365 -0.665 RESID 29 (Q): CB 29.100 29.100 28.843 0.257 RESID 29 (Q): H 8.360 8.360 8.633 -0.273 RESID 30 (G): N 109.900 109.900 115.239 -5.339 RESID 30 (G): C 172.000 172.000 174.649 -2.649 RESID 30 (G): CA 45.000 45.000 45.641 -0.641 RESID 30 (G): H 8.310 8.310 8.639 -0.329 RESID 31 (K): N 120.800 120.800 121.199 -0.399 RESID 31 (K): HA 4.140 4.140 4.510 -0.370 RESID 31 (K): C 175.100 175.100 177.081 -1.981 RESID 31 (K): CA 56.100 56.100 55.486 0.614 RESID 31 (K): CB 32.700 32.700 33.375 -0.675 RESID 31 (K): H 8.180 8.180 7.944 0.236 RESID 32 (G): N 109.900 109.900 109.767 0.133 RESID 32 (G): C 171.900 171.900 175.035 -3.135 RESID 32 (G): CA 45.000 45.000 44.581 0.419 RESID 32 (G): H 8.390 8.390 8.516 -0.126 RESID 33 (R): N 120.600 120.600 119.559 1.041 RESID 33 (R): HA 4.140 4.140 4.223 -0.083 RESID 33 (R): C 174.800 174.800 176.769 -1.969 RESID 33 (R): CA 55.900 55.900 56.782 -0.882 RESID 33 (R): CB 30.300 30.300 30.375 -0.075 RESID 33 (R): H 8.190 8.190 8.361 -0.171 RESID 34 (G): N 110.000 110.000 107.310 2.690 RESID 34 (G): C 171.900 171.900 174.166 -2.266 RESID 34 (G): CA 45.000 45.000 45.147 -0.147 RESID 34 (G): H 8.400 8.400 8.045 0.355 RESID 35 (L): N 121.800 121.800 119.744 2.056 RESID 35 (L): HA 4.230 4.230 4.628 -0.398 RESID 35 (L): C 174.600 174.600 176.772 -2.172 RESID 35 (L): CA 54.800 54.800 55.264 -0.464 RESID 35 (L): CB 42.200 42.200 42.878 -0.678 RESID 35 (L): H 8.050 8.050 7.829 0.221 N HA C CA CB H RESID 3 (H): -1.220 -0.116 -1.310 -0.065 -0.788 0.207 RESID 4 (G): 2.513 ----- -1.684 0.574 ----- -0.732 RESID 5 (R): 2.135 -0.002 -3.322 -1.389 -0.448 -0.336 RESID 6 (T): 0.164 0.135 -3.438 -4.500 0.536 -0.292 RESID 7 (Q): 2.977 -0.015 -3.760 -2.708 0.549 0.055 RESID 8 (D): 3.559 -0.248 -2.013 -1.331 -0.341 0.012 RESID 9 (E): 0.533 -0.346 -1.087 0.306 -0.713 -0.130 RESID 10 (N): -1.369 -0.065 -2.681 -0.272 1.687 0.145 RESID 11 (P): ----- 0.411 ----- -0.668 0.784 ----- RESID 12 (V): 2.984 -0.033 -2.679 0.338 -0.376 0.087 RESID 13 (V): -0.340 -0.111 -2.130 0.331 0.088 -0.020 RESID 14 (H): -4.209 -0.366 -3.406 -0.356 -0.504 0.122 RESID 15 (F): 0.629 -0.192 -2.887 1.742 1.618 -0.364 RESID 16 (F): -3.974 -0.080 -1.715 -0.515 -0.021 -0.668 RESID 17 (K): -0.660 0.011 -2.962 -0.057 0.194 -0.007 RESID 18 (N): -2.304 -0.131 -3.290 -1.284 0.090 -0.491 RESID 19 (I): -0.206 -0.144 -3.418 -1.037 -0.801 -0.238 RESID 20 (V): 0.387 -0.070 -2.691 -0.531 -0.242 -0.311 RESID 21 (T): 4.259 -0.409 7.582 -0.491 -0.453 -0.144 RESID 22 (P): ----- -0.076 -1.670 -0.046 -0.570 ----- RESID 23 (R): 0.496 0.034 -2.906 -1.660 1.102 -0.108 RESID 24 (T): -0.392 -0.409 6.519 0.850 0.103 -0.749 RESID 25 (P): ----- -0.261 ----- -0.504 -0.205 ----- RESID 26 (P): ----- -0.192 ----- -0.415 -0.450 ----- RESID 27 (P): ----- -0.184 -1.509 0.453 -0.585 ----- RESID 28 (S): 1.226 -0.221 -2.443 0.243 -0.505 0.167 RESID 29 (Q): 1.059 -0.021 -1.760 -0.665 0.257 -0.273 RESID 30 (G): -5.339 ----- -2.649 -0.641 ----- -0.329 RESID 31 (K): -0.399 -0.370 -1.981 0.614 -0.675 0.236 RESID 32 (G): 0.133 ----- -3.135 0.419 ----- -0.126 RESID 33 (R): 1.041 -0.083 -1.969 -0.882 -0.075 -0.171 RESID 34 (G): 2.690 ----- -2.266 -0.147 ----- 0.355 RESID 35 (L): 2.056 -0.398 -2.172 -0.464 -0.678 0.221 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 29 Average Difference: -0.296 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 31 Average Difference: 0.148 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 3.058 ppm Count: 31 Average Difference: 1.846 +/- 2.478 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 34 Average Difference: 0.450 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 0.656 ppm Count: 30 Average Difference: 0.055 +/- 0.664 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 29 Average Difference: 0.132 +/- 0.292 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.100 122.100 122.727 -0.627 RESID 2 (Q): HA 4.120 4.120 4.023 0.097 RESID 2 (Q): C 173.600 173.600 176.027 -2.427 RESID 2 (Q): CA 55.700 55.700 58.013 -2.313 RESID 2 (Q): CB 29.200 29.200 28.637 0.563 RESID 2 (Q): H 8.340 8.340 8.529 -0.189 RESID 3 (H): N 120.300 120.300 113.833 6.467 RESID 3 (H): HA 4.490 4.490 4.796 -0.306 RESID 3 (H): C 173.400 173.400 176.629 -3.229 RESID 3 (H): CA 55.700 55.700 56.352 -0.652 RESID 3 (H): CB 29.800 29.800 30.743 -0.943 RESID 3 (H): H 8.440 8.440 8.193 0.247 RESID 4 (G): N 110.300 110.300 109.289 1.011 RESID 4 (G): C 171.900 171.900 175.566 -3.666 RESID 4 (G): CA 45.000 45.000 45.903 -0.903 RESID 4 (G): H 8.370 8.370 8.320 0.050 RESID 5 (R): N 120.800 120.800 119.756 1.044 RESID 5 (R): HA 4.240 4.240 4.265 -0.025 RESID 5 (R): C 174.700 174.700 176.577 -1.877 RESID 5 (R): CA 55.800 55.800 57.366 -1.566 RESID 5 (R): CB 30.500 30.500 30.773 -0.273 RESID 5 (R): H 8.240 8.240 7.675 0.565 RESID 6 (T): N 116.100 116.100 110.344 5.756 RESID 6 (T): HA 4.120 4.120 4.391 -0.271 RESID 6 (T): C 172.600 172.600 173.797 -1.197 RESID 6 (T): CA 61.900 61.900 60.187 1.713 RESID 6 (T): CB 69.500 69.500 70.484 -0.984 RESID 6 (T): H 8.240 8.240 7.556 0.684 RESID 7 (Q): N 122.000 122.000 120.689 1.311 RESID 7 (Q): HA 4.120 4.120 4.237 -0.117 RESID 7 (Q): C 173.400 173.400 175.103 -1.703 RESID 7 (Q): CA 55.800 55.800 56.351 -0.551 RESID 7 (Q): CB 29.300 29.300 29.410 -0.110 RESID 7 (Q): H 8.390 8.390 8.518 -0.128 RESID 8 (D): N 121.400 121.400 125.476 -4.076 RESID 8 (D): HA 4.380 4.380 4.731 -0.351 RESID 8 (D): C 173.700 173.700 176.246 -2.546 RESID 8 (D): CA 54.300 54.300 54.830 -0.530 RESID 8 (D): CB 40.800 40.800 40.807 -0.007 RESID 8 (D): H 8.180 8.180 8.442 -0.262 RESID 9 (E): N 120.600 120.600 124.632 -4.032 RESID 9 (E): HA 4.140 4.140 4.439 -0.299 RESID 9 (E): C 173.700 173.700 176.200 -2.500 RESID 9 (E): CA 55.600 55.600 55.573 0.027 RESID 9 (E): CB 30.800 30.800 31.765 -0.965 RESID 9 (E): H 8.050 8.050 8.692 -0.642 RESID 10 (N): N 124.100 124.100 122.067 2.033 RESID 10 (N): HA 4.680 4.680 4.852 -0.172 RESID 10 (N): C 172.400 172.400 175.089 -2.689 RESID 10 (N): CA 51.900 51.900 51.266 0.634 RESID 10 (N): CB 39.400 39.400 37.930 1.470 RESID 10 (N): H 8.950 8.950 8.719 0.231 RESID 11 (P): HA 4.250 4.250 4.080 0.170 RESID 11 (P): CA 65.000 65.000 64.695 0.305 RESID 11 (P): CB 32.400 32.400 31.916 0.484 RESID 12 (V): N 119.100 119.100 117.745 1.355 RESID 12 (V): HA 3.600 3.600 3.758 -0.158 RESID 12 (V): C 175.300 175.300 177.626 -2.326 RESID 12 (V): CA 66.300 66.300 65.242 1.058 RESID 12 (V): CB 31.100 31.100 31.666 -0.567 RESID 12 (V): H 8.190 8.190 7.656 0.534 RESID 13 (V): N 120.000 120.000 120.403 -0.403 RESID 13 (V): HA 3.470 3.470 3.542 -0.072 RESID 13 (V): C 175.400 175.400 177.852 -2.452 RESID 13 (V): CA 66.800 66.800 66.248 0.552 RESID 13 (V): CB 31.500 31.500 31.418 0.082 RESID 13 (V): H 7.430 7.430 7.216 0.214 RESID 14 (H): N 116.900 116.900 118.447 -1.547 RESID 14 (H): HA 3.920 3.920 4.453 -0.533 RESID 14 (H): C 174.400 174.400 178.177 -3.777 RESID 14 (H): CA 59.700 59.700 59.232 0.468 RESID 14 (H): CB 29.300 29.300 29.618 -0.318 RESID 14 (H): H 8.320 8.320 7.340 0.980 RESID 15 (F): N 118.600 118.600 120.350 -1.750 RESID 15 (F): HA 3.970 3.970 4.334 -0.364 RESID 15 (F): C 175.200 175.200 177.689 -2.489 RESID 15 (F): CA 61.200 61.200 59.020 2.180 RESID 15 (F): CB 39.000 39.000 37.562 1.438 RESID 15 (F): H 7.770 7.770 8.233 -0.463 RESID 16 (F): N 116.500 116.500 120.751 -4.251 RESID 16 (F): HA 3.920 3.920 4.040 -0.120 RESID 16 (F): C 175.500 175.500 177.100 -1.600 RESID 16 (F): CA 61.700 61.700 62.283 -0.584 RESID 16 (F): CB 39.200 39.200 39.178 0.022 RESID 16 (F): H 7.890 7.890 8.732 -0.842 RESID 17 (K): N 117.900 117.900 118.166 -0.266 RESID 17 (K): HA 3.700 3.700 3.789 -0.089 RESID 17 (K): C 175.900 175.900 178.859 -2.959 RESID 17 (K): CA 59.700 59.700 59.722 -0.022 RESID 17 (K): CB 32.300 32.300 32.136 0.164 RESID 17 (K): H 8.430 8.430 8.103 0.327 RESID 18 (N): N 115.200 115.200 117.664 -2.464 RESID 18 (N): HA 4.270 4.270 4.506 -0.236 RESID 18 (N): C 173.900 173.900 176.826 -2.926 RESID 18 (N): CA 54.500 54.500 55.848 -1.348 RESID 18 (N): CB 38.500 38.500 38.541 -0.041 RESID 18 (N): H 7.460 7.460 7.907 -0.447 RESID 19 (I): N 117.600 117.600 118.685 -1.085 RESID 19 (I): HA 3.680 3.680 3.797 -0.117 RESID 19 (I): C 173.800 173.800 177.553 -3.753 RESID 19 (I): CA 62.900 62.900 64.199 -1.299 RESID 19 (I): CB 37.800 37.800 38.423 -0.623 RESID 19 (I): H 7.170 7.170 7.629 -0.459 RESID 20 (V): N 113.300 113.300 113.120 0.180 RESID 20 (V): HA 3.940 3.940 4.055 -0.115 RESID 20 (V): C 173.400 173.400 176.265 -2.865 RESID 20 (V): CA 62.200 62.200 63.283 -1.083 RESID 20 (V): CB 32.000 32.000 32.338 -0.338 RESID 20 (V): H 7.210 7.210 7.551 -0.341 RESID 21 (T): N 117.300 117.300 118.110 -0.810 RESID 21 (T): HA 4.320 4.320 4.757 -0.437 RESID 21 (T): C 180.100 180.100 172.637 7.463 RESID 21 (T): CA 58.200 58.200 58.736 -0.536 RESID 21 (T): CB 69.500 69.500 70.333 -0.833 RESID 21 (T): H 7.600 7.600 7.811 -0.211 RESID 22 (P): HA 4.240 4.240 4.362 -0.122 RESID 22 (P): C 174.800 174.800 176.725 -1.925 RESID 22 (P): CA 62.800 62.800 63.907 -1.107 RESID 22 (P): CB 31.700 31.700 32.111 -0.411 RESID 23 (R): N 121.500 121.500 120.508 0.992 RESID 23 (R): HA 4.160 4.160 4.361 -0.201 RESID 23 (R): C 174.200 174.200 176.253 -2.053 RESID 23 (R): CA 55.800 55.800 55.810 -0.010 RESID 23 (R): CB 30.600 30.600 30.482 0.118 RESID 23 (R): H 8.440 8.440 7.806 0.634 RESID 24 (T): N 118.500 118.500 121.275 -2.775 RESID 24 (T): HA 4.360 4.360 4.361 -0.001 RESID 24 (T): C 180.200 180.200 173.799 6.401 RESID 24 (T): CA 59.700 59.700 61.297 -1.597 RESID 24 (T): CB 69.600 69.600 69.138 0.462 RESID 24 (T): H 8.150 8.150 8.278 -0.128 RESID 25 (P): HA 4.490 4.490 4.714 -0.224 RESID 25 (P): CA 61.200 61.200 61.286 -0.086 RESID 25 (P): CB 30.500 30.500 31.247 -0.747 RESID 26 (P): HA 4.520 4.520 4.480 0.040 RESID 26 (P): CA 61.100 61.100 61.285 -0.185 RESID 26 (P): CB 30.500 30.500 30.920 -0.420 RESID 27 (P): HA 4.250 4.250 4.229 0.021 RESID 27 (P): C 175.000 175.000 175.938 -0.938 RESID 27 (P): CA 62.800 62.800 61.967 0.834 RESID 27 (P): CB 31.700 31.700 32.641 -0.941 RESID 28 (S): N 115.800 115.800 116.006 -0.206 RESID 28 (S): HA 4.210 4.210 4.386 -0.176 RESID 28 (S): C 172.600 172.600 175.033 -2.433 RESID 28 (S): CA 58.100 58.100 58.451 -0.351 RESID 28 (S): CB 63.400 63.400 63.684 -0.284 RESID 28 (S): H 8.300 8.300 8.288 0.012 RESID 29 (Q): N 122.000 122.000 127.169 -5.169 RESID 29 (Q): HA 4.180 4.180 4.195 -0.015 RESID 29 (Q): C 174.200 174.200 176.526 -2.326 RESID 29 (Q): CA 55.700 55.700 56.828 -1.128 RESID 29 (Q): CB 29.100 29.100 29.693 -0.593 RESID 29 (Q): H 8.360 8.360 8.883 -0.523 RESID 30 (G): N 109.900 109.900 110.540 -0.640 RESID 30 (G): C 172.000 172.000 173.224 -1.224 RESID 30 (G): CA 45.000 45.000 44.623 0.377 RESID 30 (G): H 8.310 8.310 8.593 -0.283 RESID 31 (K): N 120.800 120.800 123.577 -2.777 RESID 31 (K): HA 4.140 4.140 4.129 0.011 RESID 31 (K): C 175.100 175.100 177.108 -2.008 RESID 31 (K): CA 56.100 56.100 57.567 -1.467 RESID 31 (K): CB 32.700 32.700 32.680 0.020 RESID 31 (K): H 8.180 8.180 8.746 -0.566 RESID 32 (G): N 109.900 109.900 110.854 -0.954 RESID 32 (G): C 171.900 171.900 174.370 -2.470 RESID 32 (G): CA 45.000 45.000 44.759 0.241 RESID 32 (G): H 8.390 8.390 8.636 -0.246 RESID 33 (R): N 120.600 120.600 120.701 -0.101 RESID 33 (R): HA 4.140 4.140 4.338 -0.198 RESID 33 (R): C 174.800 174.800 177.056 -2.256 RESID 33 (R): CA 55.900 55.900 56.532 -0.632 RESID 33 (R): CB 30.300 30.300 31.147 -0.847 RESID 33 (R): H 8.190 8.190 7.683 0.507 RESID 34 (G): N 110.000 110.000 113.462 -3.462 RESID 34 (G): C 171.900 171.900 174.438 -2.538 RESID 34 (G): CA 45.000 45.000 44.766 0.234 RESID 34 (G): H 8.400 8.400 8.621 -0.221 RESID 35 (L): N 121.800 121.800 120.358 1.442 RESID 35 (L): HA 4.230 4.230 4.542 -0.312 RESID 35 (L): C 174.600 174.600 177.808 -3.208 RESID 35 (L): CA 54.800 54.800 55.248 -0.448 RESID 35 (L): CB 42.200 42.200 42.610 -0.410 RESID 35 (L): H 8.050 8.050 8.659 -0.609 N HA C CA CB H RESID 3 (H): 6.467 -0.306 -3.229 -0.652 -0.943 0.247 RESID 4 (G): 1.011 ----- -3.666 -0.903 ----- 0.050 RESID 5 (R): 1.044 -0.025 -1.877 -1.566 -0.273 0.565 RESID 6 (T): 5.756 -0.271 -1.197 1.713 -0.984 0.684 RESID 7 (Q): 1.311 -0.117 -1.703 -0.551 -0.110 -0.128 RESID 8 (D): -4.076 -0.351 -2.546 -0.530 -0.007 -0.262 RESID 9 (E): -4.032 -0.299 -2.500 0.027 -0.965 -0.642 RESID 10 (N): 2.033 -0.172 -2.689 0.634 1.470 0.231 RESID 11 (P): ----- 0.170 ----- 0.305 0.484 ----- RESID 12 (V): 1.355 -0.158 -2.326 1.058 -0.567 0.534 RESID 13 (V): -0.403 -0.072 -2.452 0.552 0.082 0.214 RESID 14 (H): -1.547 -0.533 -3.777 0.468 -0.318 0.980 RESID 15 (F): -1.750 -0.364 -2.489 2.180 1.438 -0.463 RESID 16 (F): -4.251 -0.120 -1.600 -0.584 0.022 -0.842 RESID 17 (K): -0.266 -0.089 -2.959 -0.022 0.164 0.327 RESID 18 (N): -2.464 -0.236 -2.926 -1.348 -0.041 -0.447 RESID 19 (I): -1.085 -0.117 -3.753 -1.299 -0.623 -0.459 RESID 20 (V): 0.180 -0.115 -2.865 -1.083 -0.338 -0.341 RESID 21 (T): -0.810 -0.437 7.463 -0.536 -0.833 -0.211 RESID 22 (P): ----- -0.122 -1.925 -1.107 -0.411 ----- RESID 23 (R): 0.992 -0.201 -2.053 -0.010 0.118 0.634 RESID 24 (T): -2.775 -0.001 6.401 -1.597 0.462 -0.128 RESID 25 (P): ----- -0.224 ----- -0.086 -0.747 ----- RESID 26 (P): ----- 0.040 ----- -0.185 -0.420 ----- RESID 27 (P): ----- 0.021 -0.938 0.834 -0.941 ----- RESID 28 (S): -0.206 -0.176 -2.433 -0.351 -0.284 0.012 RESID 29 (Q): -5.169 -0.015 -2.326 -1.128 -0.593 -0.523 RESID 30 (G): -0.640 ----- -1.224 0.377 ----- -0.283 RESID 31 (K): -2.777 0.011 -2.008 -1.467 0.020 -0.566 RESID 32 (G): -0.954 ----- -2.470 0.241 ----- -0.246 RESID 33 (R): -0.101 -0.198 -2.256 -0.632 -0.847 0.507 RESID 34 (G): -3.462 ----- -2.538 0.234 ----- -0.221 RESID 35 (L): 1.442 -0.312 -3.208 -0.448 -0.410 -0.609 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 29 Average Difference: 0.545 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 31 Average Difference: 0.154 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 3.015 ppm Count: 31 Average Difference: 1.822 +/- 2.442 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 34 Average Difference: 0.288 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.649 ppm Count: 30 Average Difference: 0.194 +/- 0.630 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 29 Average Difference: 0.054 +/- 0.466 ppm