For BMRB entry 18010: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 120.786 2.464 RESID 14 (K): HA 4.180 4.180 4.019 0.161 RESID 14 (K): C 177.770 177.770 177.745 0.025 RESID 14 (K): CA 57.620 57.620 58.582 -0.962 RESID 14 (K): CB 32.580 32.580 31.747 0.833 RESID 14 (K): H 8.480 8.480 8.522 -0.042 RESID 15 (E): N 121.270 121.270 119.828 1.442 RESID 15 (E): HA 4.210 4.210 4.109 0.101 RESID 15 (E): C 177.390 177.390 178.859 -1.469 RESID 15 (E): CA 57.740 57.740 59.111 -1.371 RESID 15 (E): CB 29.960 29.960 28.885 1.075 RESID 15 (E): H 8.330 8.330 8.435 -0.105 RESID 16 (E): N 121.480 121.480 119.763 1.717 RESID 16 (E): HA 4.160 4.160 4.358 -0.198 RESID 16 (E): C 177.740 177.740 178.803 -1.063 RESID 16 (E): CA 57.740 57.740 59.059 -1.319 RESID 16 (E): CB 29.960 29.960 29.453 0.507 RESID 16 (E): H 8.350 8.350 8.297 0.053 RESID 17 (A): N 124.390 124.390 121.865 2.525 RESID 17 (A): HA 4.190 4.190 4.104 0.086 RESID 17 (A): C 178.580 178.580 179.570 -0.990 RESID 17 (A): CA 53.630 53.630 55.001 -1.371 RESID 17 (A): CB 18.870 18.870 18.291 0.579 RESID 17 (A): H 8.230 8.230 7.955 0.275 RESID 18 (K): N 119.380 119.380 118.795 0.585 RESID 18 (K): HA 4.010 4.010 3.995 0.015 RESID 18 (K): C 177.960 177.960 179.271 -1.311 RESID 18 (K): CA 58.060 58.060 59.730 -1.670 RESID 18 (K): CB 32.740 32.740 32.319 0.422 RESID 18 (K): H 8.070 8.070 7.653 0.417 RESID 19 (Q): N 120.230 120.230 118.736 1.494 RESID 19 (Q): HA 4.230 4.230 4.084 0.146 RESID 19 (Q): C 176.550 176.550 178.451 -1.901 RESID 19 (Q): CA 57.190 57.190 58.756 -1.566 RESID 19 (Q): CB 28.820 28.820 28.586 0.234 RESID 19 (Q): H 8.140 8.140 7.782 0.358 RESID 20 (A): N 123.740 123.740 123.079 0.661 RESID 20 (A): HA 4.200 4.200 4.114 0.086 RESID 20 (A): C 178.730 178.730 179.212 -0.482 RESID 20 (A): CA 53.820 53.820 54.876 -1.056 RESID 20 (A): CB 18.840 18.840 18.418 0.422 RESID 20 (A): H 8.180 8.180 7.737 0.443 RESID 21 (F): N 118.790 118.790 119.030 -0.240 RESID 21 (F): HA 4.400 4.400 4.140 0.260 RESID 21 (F): C 176.380 176.380 177.292 -0.912 RESID 21 (F): CA 59.120 59.120 61.413 -2.293 RESID 21 (F): CB 39.320 39.320 39.258 0.062 RESID 21 (F): H 8.180 8.180 7.783 0.397 RESID 22 (K): N 120.470 120.470 118.809 1.661 RESID 22 (K): HA 4.010 4.010 3.819 0.191 RESID 22 (K): C 177.950 177.950 179.087 -1.137 RESID 22 (K): CA 58.720 58.720 60.011 -1.292 RESID 22 (K): CB 32.770 32.770 32.279 0.491 RESID 22 (K): H 7.980 7.980 7.822 0.158 RESID 23 (E): N 120.060 120.060 119.822 0.238 RESID 23 (E): HA 4.180 4.180 4.022 0.158 RESID 23 (E): C 178.170 178.170 179.019 -0.849 RESID 23 (E): CA 56.840 56.840 59.142 -2.302 RESID 23 (E): CB 29.490 29.490 29.606 -0.116 RESID 23 (E): H 8.140 8.140 8.160 -0.020 RESID 24 (L): N 122.360 122.360 122.235 0.125 RESID 24 (L): HA 4.400 4.400 4.046 0.354 RESID 24 (L): C 178.260 178.260 178.321 -0.061 RESID 24 (L): CA 56.840 56.840 57.799 -0.959 RESID 24 (L): CB 42.090 42.090 41.827 0.263 RESID 24 (L): H 8.030 8.030 8.222 -0.192 RESID 25 (L): N 120.260 120.260 117.604 2.656 RESID 25 (L): HA 4.060 4.060 3.735 0.325 RESID 25 (L): C 177.990 177.990 178.314 -0.324 RESID 25 (L): CA 56.540 56.540 57.574 -1.034 RESID 25 (L): CB 41.920 41.920 41.456 0.464 RESID 25 (L): H 7.990 7.990 7.579 0.411 RESID 26 (K): N 120.680 120.680 115.857 4.823 RESID 26 (K): HA 4.200 4.200 3.987 0.213 RESID 26 (K): C 177.940 177.940 178.280 -0.340 RESID 26 (K): CA 57.610 57.610 58.785 -1.175 RESID 26 (K): CB 32.800 32.800 32.647 0.153 RESID 26 (K): H 7.890 7.890 7.512 0.378 RESID 27 (E): N 120.470 120.470 118.192 2.278 RESID 27 (E): HA 4.180 4.180 4.130 0.050 RESID 27 (E): CA 57.010 57.010 58.161 -1.151 RESID 27 (E): CB 28.930 28.930 30.180 -1.250 RESID 27 (E): H 8.170 8.170 7.951 0.219 RESID 29 (R): HA 4.250 4.250 4.235 0.015 RESID 29 (R): C 175.920 175.920 175.757 0.163 RESID 29 (R): CA 55.940 55.940 56.342 -0.402 RESID 29 (R): CB 30.180 30.180 30.885 -0.705 RESID 30 (V): N 121.110 121.110 123.477 -2.367 RESID 30 (V): HA 4.330 4.330 4.396 -0.066 RESID 30 (V): CA 59.660 59.660 59.949 -0.289 RESID 30 (V): CB 32.780 32.780 32.646 0.134 RESID 30 (V): H 7.990 7.990 8.314 -0.324 RESID 31 (P): HA 4.420 4.420 4.436 -0.016 RESID 31 (P): CA 62.700 62.700 63.120 -0.420 RESID 31 (P): CB 32.390 32.390 32.462 -0.072 RESID 32 (S): N 116.500 116.500 118.335 -1.835 RESID 32 (S): HA 4.310 4.310 4.141 0.169 RESID 32 (S): C 174.600 174.600 175.534 -0.934 RESID 32 (S): CA 59.370 59.370 60.693 -1.323 RESID 32 (S): CB 63.870 63.870 63.523 0.347 RESID 32 (S): H 8.530 8.530 8.523 0.007 RESID 33 (N): N 119.050 119.050 119.090 -0.040 RESID 33 (N): HA 4.720 4.720 4.630 0.090 RESID 33 (N): C 175.220 175.220 176.087 -0.867 RESID 33 (N): CA 52.950 52.950 54.374 -1.424 RESID 33 (N): CB 38.300 38.300 37.891 0.409 RESID 33 (N): H 8.310 8.310 8.320 -0.010 RESID 34 (A): N 123.610 123.610 121.456 2.154 RESID 34 (A): HA 4.300 4.300 4.219 0.081 RESID 34 (A): C 178.100 178.100 176.494 1.606 RESID 34 (A): CA 53.020 53.020 52.862 0.158 RESID 34 (A): CB 19.260 19.260 19.723 -0.463 RESID 34 (A): H 7.960 7.960 7.405 0.555 RESID 35 (S): N 116.140 116.140 111.984 4.156 RESID 35 (S): HA 4.490 4.490 4.530 -0.040 RESID 35 (S): C 175.380 175.380 174.276 1.104 RESID 35 (S): CA 58.290 58.290 57.340 0.950 RESID 35 (S): CB 64.100 64.100 65.060 -0.960 RESID 35 (S): H 8.350 8.350 7.911 0.439 RESID 36 (W): N 123.670 123.670 124.688 -1.018 RESID 36 (W): HA 4.310 4.310 4.439 -0.129 RESID 36 (W): C 177.060 177.060 177.365 -0.305 RESID 36 (W): CA 59.190 59.190 60.793 -1.603 RESID 36 (W): CB 28.720 28.720 29.607 -0.887 RESID 36 (W): H 8.570 8.570 9.041 -0.471 RESID 37 (E): N 119.050 119.050 117.438 1.612 RESID 37 (E): HA 3.740 3.740 3.908 -0.168 RESID 37 (E): C 178.570 178.570 178.848 -0.278 RESID 37 (E): CA 59.460 59.460 59.969 -0.509 RESID 37 (E): CB 29.300 29.300 29.283 0.017 RESID 37 (E): H 8.320 8.320 8.637 -0.317 RESID 38 (Q): N 118.900 118.900 118.898 0.002 RESID 38 (Q): HA 3.980 3.980 4.023 -0.043 RESID 38 (Q): C 177.940 177.940 178.414 -0.474 RESID 38 (Q): CA 56.630 56.630 58.396 -1.766 RESID 38 (Q): CB 30.420 30.420 28.681 1.739 RESID 38 (Q): H 7.790 7.790 7.463 0.327 RESID 39 (A): N 122.810 122.810 122.285 0.525 RESID 39 (A): HA 3.980 3.980 3.974 0.006 RESID 39 (A): C 179.110 179.110 179.285 -0.175 RESID 39 (A): CA 54.560 54.560 54.654 -0.094 RESID 39 (A): CB 18.580 18.580 18.279 0.301 RESID 39 (A): H 8.170 8.170 8.249 -0.079 RESID 40 (M): N 116.270 116.270 116.929 -0.659 RESID 40 (M): HA 4.070 4.070 3.816 0.254 RESID 40 (M): C 177.710 177.710 178.500 -0.790 RESID 40 (M): CA 56.930 56.930 58.946 -2.016 RESID 40 (M): CB 32.000 32.000 32.366 -0.366 RESID 40 (M): H 8.150 8.150 7.987 0.163 RESID 41 (K): N 118.730 118.730 118.901 -0.171 RESID 41 (K): HA 3.960 3.960 3.885 0.075 RESID 41 (K): C 177.860 177.860 178.920 -1.060 RESID 41 (K): CA 58.580 58.580 59.371 -0.791 RESID 41 (K): CB 32.440 32.440 32.059 0.381 RESID 41 (K): H 7.620 7.620 7.524 0.096 RESID 42 (M): N 117.330 117.330 118.495 -1.165 RESID 42 (M): HA 4.260 4.260 4.055 0.205 RESID 42 (M): C 177.460 177.460 178.565 -1.105 RESID 42 (M): CA 57.230 57.230 59.409 -2.179 RESID 42 (M): CB 32.850 32.850 32.677 0.173 RESID 42 (M): H 7.680 7.680 7.614 0.066 RESID 43 (I): N 118.210 118.210 116.377 1.833 RESID 43 (I): HA 4.050 4.050 3.787 0.263 RESID 43 (I): C 176.780 176.780 177.128 -0.348 RESID 43 (I): CA 62.830 62.830 64.135 -1.304 RESID 43 (I): CB 38.700 38.700 37.531 1.169 RESID 43 (I): H 7.740 7.740 7.304 0.436 RESID 44 (I): N 119.000 119.000 119.184 -0.184 RESID 44 (I): HA 4.110 4.110 2.988 1.122 RESID 44 (I): C 175.920 175.920 177.053 -1.133 RESID 44 (I): CA 62.680 62.680 64.151 -1.471 RESID 44 (I): CB 38.910 38.910 37.530 1.380 RESID 44 (I): H 7.770 7.770 7.334 0.436 RESID 45 (N): N 118.210 118.210 116.133 2.077 RESID 45 (N): HA 4.720 4.720 4.485 0.235 RESID 45 (N): C 174.600 174.600 175.770 -1.170 RESID 45 (N): CA 53.230 53.230 54.584 -1.355 RESID 45 (N): CB 39.090 39.090 38.491 0.599 RESID 45 (N): H 7.870 7.870 7.690 0.180 RESID 46 (D): N 123.510 123.510 121.201 2.309 RESID 46 (D): HA 4.930 4.930 4.639 0.291 RESID 46 (D): C 175.630 175.630 175.993 -0.363 RESID 46 (D): CA 51.970 51.970 54.394 -2.424 RESID 46 (D): CB 43.130 43.130 41.581 1.549 RESID 46 (D): H 7.920 7.920 7.383 0.537 RESID 47 (P): HA 4.450 4.450 4.177 0.273 RESID 47 (P): C 178.100 178.100 178.309 -0.209 RESID 47 (P): CA 64.090 64.090 65.305 -1.215 RESID 47 (P): CB 32.040 32.040 31.876 0.164 RESID 48 (R): N 118.490 118.490 116.362 2.128 RESID 48 (R): HA 4.090 4.090 4.026 0.064 RESID 48 (R): C 177.700 177.700 178.416 -0.716 RESID 48 (R): CA 57.810 57.810 59.397 -1.587 RESID 48 (R): CB 30.160 30.160 29.834 0.326 RESID 48 (R): H 8.780 8.780 8.231 0.549 RESID 49 (Y): N 118.350 118.350 120.899 -2.549 RESID 49 (Y): HA 4.530 4.530 4.116 0.414 RESID 49 (Y): C 176.550 176.550 176.831 -0.281 RESID 49 (Y): CA 58.950 58.950 61.730 -2.780 RESID 49 (Y): CB 38.990 38.990 38.345 0.645 RESID 49 (Y): H 7.900 7.900 8.687 -0.787 RESID 50 (S): N 115.790 115.790 115.392 0.398 RESID 50 (S): HA 4.230 4.230 3.928 0.302 RESID 50 (S): C 175.570 175.570 176.512 -0.942 RESID 50 (S): CA 60.080 60.080 61.300 -1.220 RESID 50 (S): CB 63.230 63.230 62.789 0.440 RESID 50 (S): H 7.930 7.930 7.935 -0.005 RESID 51 (A): HA 4.230 4.230 4.097 0.133 RESID 51 (A): C 178.570 178.570 179.522 -0.952 RESID 51 (A): CA 53.880 53.880 54.654 -0.774 RESID 51 (A): CB 18.840 18.840 18.289 0.551 RESID 51 (A): H 8.180 8.180 7.410 0.770 RESID 52 (L): N 118.900 118.900 119.482 -0.582 RESID 52 (L): HA 4.170 4.170 3.886 0.284 RESID 52 (L): C 178.140 178.140 179.024 -0.884 RESID 52 (L): CA 56.160 56.160 57.517 -1.357 RESID 52 (L): CB 42.070 42.070 41.641 0.429 RESID 52 (L): H 7.790 7.790 8.087 -0.297 RESID 53 (A): N 122.850 122.850 121.051 1.799 RESID 53 (A): HA 4.110 4.110 3.944 0.166 RESID 53 (A): C 178.490 178.490 178.852 -0.362 RESID 53 (A): CA 53.590 53.590 54.258 -0.668 RESID 53 (A): CB 18.840 18.840 18.694 0.146 RESID 53 (A): H 7.990 7.990 7.725 0.265 RESID 54 (K): N 118.370 118.370 117.957 0.413 RESID 54 (K): HA 4.230 4.230 4.087 0.143 RESID 54 (K): CA 56.970 56.970 57.463 -0.493 RESID 54 (K): CB 32.600 32.600 32.911 -0.311 RESID 54 (K): H 7.850 7.850 7.605 0.245 RESID 55 (L): N 121.540 121.540 118.182 3.358 RESID 55 (L): HA 4.280 4.280 3.878 0.402 RESID 55 (L): C 177.790 177.790 175.453 2.337 RESID 55 (L): CA 56.050 56.050 56.391 -0.341 RESID 55 (L): CB 42.220 42.220 41.070 1.150 RESID 55 (L): H 7.920 7.920 8.165 -0.245 N HA C CA CB H RESID 15 (E): 1.442 0.101 -1.469 -1.371 1.075 -0.105 RESID 16 (E): 1.717 -0.198 -1.063 -1.319 0.507 0.053 RESID 17 (A): 2.525 0.086 -0.990 -1.371 0.579 0.275 RESID 18 (K): 0.585 0.015 -1.311 -1.670 0.422 0.417 RESID 19 (Q): 1.494 0.146 -1.901 -1.566 0.234 0.358 RESID 20 (A): 0.661 0.086 -0.482 -1.056 0.422 0.443 RESID 21 (F): -0.240 0.260 -0.912 -2.293 0.062 0.397 RESID 22 (K): 1.661 0.191 -1.137 -1.292 0.491 0.158 RESID 23 (E): 0.238 0.158 -0.849 -2.302 -0.116 -0.020 RESID 24 (L): 0.125 0.354 -0.061 -0.959 0.263 -0.192 RESID 25 (L): 2.656 0.325 -0.324 -1.034 0.464 0.411 RESID 26 (K): 4.823 0.213 -0.340 -1.175 0.153 0.378 RESID 27 (E): 2.278 0.050 ----- -1.151 -1.250 0.219 RESID 29 (R): ----- 0.015 0.163 -0.402 -0.705 ----- RESID 30 (V): -2.367 -0.066 ----- -0.289 0.134 -0.324 RESID 31 (P): ----- -0.016 ----- -0.420 -0.072 ----- RESID 32 (S): -1.835 0.169 -0.934 -1.323 0.347 0.007 RESID 33 (N): -0.040 0.090 -0.867 -1.424 0.409 -0.010 RESID 34 (A): 2.154 0.081 1.606 0.158 -0.463 0.555 RESID 35 (S): 4.156 -0.040 1.104 0.950 -0.960 0.439 RESID 36 (W): -1.018 -0.129 -0.305 -1.603 -0.887 -0.471 RESID 37 (E): 1.612 -0.168 -0.278 -0.509 0.017 -0.317 RESID 38 (Q): 0.002 -0.043 -0.474 -1.766 1.739 0.327 RESID 39 (A): 0.525 0.006 -0.175 -0.094 0.301 -0.079 RESID 40 (M): -0.659 0.254 -0.790 -2.016 -0.366 0.163 RESID 41 (K): -0.171 0.075 -1.060 -0.791 0.381 0.096 RESID 42 (M): -1.165 0.205 -1.105 -2.179 0.173 0.066 RESID 43 (I): 1.833 0.263 -0.348 -1.304 1.169 0.436 RESID 44 (I): -0.184 1.122 -1.133 -1.471 1.380 0.436 RESID 45 (N): 2.077 0.235 -1.170 -1.355 0.599 0.180 RESID 46 (D): 2.309 0.291 -0.363 -2.424 1.549 0.537 RESID 47 (P): ----- 0.273 -0.209 -1.215 0.164 ----- RESID 48 (R): 2.128 0.064 -0.716 -1.587 0.326 0.549 RESID 49 (Y): -2.549 0.414 -0.281 -2.780 0.645 -0.787 RESID 50 (S): 0.398 0.302 -0.942 -1.220 0.440 -0.005 RESID 51 (A): ----- 0.133 -0.952 -0.774 0.551 0.770 RESID 52 (L): -0.582 0.284 -0.884 -1.357 0.429 -0.297 RESID 53 (A): 1.799 0.166 -0.362 -0.668 0.146 0.265 RESID 54 (K): 0.413 0.143 ----- -0.493 -0.311 0.245 RESID 55 (L): 3.358 0.402 2.337 -0.341 1.150 -0.245 DATA CS_STAT_INFO N RMS: 1.908 ppm Count: 37 Average Difference: -0.936 +/- 1.686 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 41 Average Difference: -0.158 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 37 Average Difference: 0.512 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 41 Average Difference: 1.176 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 0.696 ppm Count: 41 Average Difference: -0.303 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 38 Average Difference: -0.139 +/- 0.329 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 120.415 2.835 RESID 14 (K): HA 4.180 4.180 4.043 0.137 RESID 14 (K): C 177.770 177.770 177.198 0.572 RESID 14 (K): CA 57.620 57.620 57.197 0.423 RESID 14 (K): CB 32.580 32.580 32.020 0.560 RESID 14 (K): H 8.480 8.480 8.327 0.153 RESID 15 (E): N 121.270 121.270 119.785 1.485 RESID 15 (E): HA 4.210 4.210 4.002 0.208 RESID 15 (E): C 177.390 177.390 178.256 -0.866 RESID 15 (E): CA 57.740 57.740 59.101 -1.361 RESID 15 (E): CB 29.960 29.960 29.755 0.205 RESID 15 (E): H 8.330 8.330 8.630 -0.300 RESID 16 (E): N 121.480 121.480 119.443 2.037 RESID 16 (E): HA 4.160 4.160 4.353 -0.193 RESID 16 (E): C 177.740 177.740 178.644 -0.904 RESID 16 (E): CA 57.740 57.740 59.351 -1.611 RESID 16 (E): CB 29.960 29.960 29.355 0.605 RESID 16 (E): H 8.350 8.350 8.741 -0.391 RESID 17 (A): N 124.390 124.390 121.892 2.498 RESID 17 (A): HA 4.190 4.190 4.150 0.040 RESID 17 (A): C 178.580 178.580 179.482 -0.902 RESID 17 (A): CA 53.630 53.630 54.752 -1.122 RESID 17 (A): CB 18.870 18.870 18.110 0.760 RESID 17 (A): H 8.230 8.230 8.260 -0.030 RESID 18 (K): N 119.380 119.380 119.066 0.314 RESID 18 (K): HA 4.010 4.010 3.999 0.011 RESID 18 (K): C 177.960 177.960 178.902 -0.942 RESID 18 (K): CA 58.060 58.060 59.540 -1.480 RESID 18 (K): CB 32.740 32.740 32.334 0.406 RESID 18 (K): H 8.070 8.070 7.722 0.348 RESID 19 (Q): N 120.230 120.230 118.338 1.892 RESID 19 (Q): HA 4.230 4.230 4.080 0.150 RESID 19 (Q): C 176.550 176.550 178.492 -1.942 RESID 19 (Q): CA 57.190 57.190 58.679 -1.490 RESID 19 (Q): CB 28.820 28.820 28.646 0.174 RESID 19 (Q): H 8.140 8.140 7.787 0.353 RESID 20 (A): N 123.740 123.740 123.108 0.632 RESID 20 (A): HA 4.200 4.200 4.110 0.090 RESID 20 (A): C 178.730 178.730 179.208 -0.478 RESID 20 (A): CA 53.820 53.820 54.868 -1.048 RESID 20 (A): CB 18.840 18.840 18.436 0.404 RESID 20 (A): H 8.180 8.180 7.807 0.373 RESID 21 (F): N 118.790 118.790 119.600 -0.810 RESID 21 (F): HA 4.400 4.400 4.121 0.279 RESID 21 (F): C 176.380 176.380 177.137 -0.757 RESID 21 (F): CA 59.120 59.120 61.371 -2.251 RESID 21 (F): CB 39.320 39.320 39.279 0.041 RESID 21 (F): H 8.180 8.180 7.907 0.273 RESID 22 (K): N 120.470 120.470 119.541 0.929 RESID 22 (K): HA 4.010 4.010 3.798 0.212 RESID 22 (K): C 177.950 177.950 178.849 -0.899 RESID 22 (K): CA 58.720 58.720 59.903 -1.183 RESID 22 (K): CB 32.770 32.770 32.327 0.443 RESID 22 (K): H 7.980 7.980 7.798 0.182 RESID 23 (E): N 120.060 120.060 119.423 0.637 RESID 23 (E): HA 4.180 4.180 3.998 0.182 RESID 23 (E): C 178.170 178.170 179.063 -0.893 RESID 23 (E): CA 56.840 56.840 59.075 -2.236 RESID 23 (E): CB 29.490 29.490 29.642 -0.152 RESID 23 (E): H 8.140 8.140 8.010 0.130 RESID 24 (L): N 122.360 122.360 122.059 0.301 RESID 24 (L): HA 4.400 4.400 4.046 0.354 RESID 24 (L): C 178.260 178.260 178.190 0.070 RESID 24 (L): CA 56.840 56.840 57.763 -0.923 RESID 24 (L): CB 42.090 42.090 41.818 0.272 RESID 24 (L): H 8.030 8.030 8.238 -0.208 RESID 25 (L): N 120.260 120.260 119.001 1.259 RESID 25 (L): HA 4.060 4.060 3.730 0.330 RESID 25 (L): C 177.990 177.990 178.716 -0.726 RESID 25 (L): CA 56.540 56.540 57.578 -1.038 RESID 25 (L): CB 41.920 41.920 41.392 0.528 RESID 25 (L): H 7.990 7.990 7.597 0.393 RESID 26 (K): N 120.680 120.680 118.121 2.559 RESID 26 (K): HA 4.200 4.200 3.963 0.237 RESID 26 (K): C 177.940 177.940 178.412 -0.472 RESID 26 (K): CA 57.610 57.610 59.163 -1.553 RESID 26 (K): CB 32.800 32.800 32.552 0.248 RESID 26 (K): H 7.890 7.890 7.417 0.473 RESID 27 (E): N 120.470 120.470 117.431 3.039 RESID 27 (E): HA 4.180 4.180 4.121 0.059 RESID 27 (E): CA 57.010 57.010 58.090 -1.080 RESID 27 (E): CB 28.930 28.930 30.065 -1.135 RESID 27 (E): H 8.170 8.170 7.680 0.490 RESID 29 (R): HA 4.250 4.250 4.020 0.230 RESID 29 (R): C 175.920 175.920 176.196 -0.276 RESID 29 (R): CA 55.940 55.940 57.468 -1.528 RESID 29 (R): CB 30.180 30.180 30.217 -0.037 RESID 30 (V): N 121.110 121.110 117.788 3.322 RESID 30 (V): HA 4.330 4.330 3.806 0.524 RESID 30 (V): CA 59.660 59.660 62.067 -2.407 RESID 30 (V): CB 32.780 32.780 30.367 2.413 RESID 30 (V): H 7.990 7.990 8.030 -0.040 RESID 31 (P): HA 4.420 4.420 4.452 -0.032 RESID 31 (P): CA 62.700 62.700 63.201 -0.501 RESID 31 (P): CB 32.390 32.390 32.530 -0.140 RESID 32 (S): N 116.500 116.500 118.423 -1.923 RESID 32 (S): HA 4.310 4.310 4.106 0.204 RESID 32 (S): C 174.600 174.600 175.257 -0.657 RESID 32 (S): CA 59.370 59.370 61.092 -1.722 RESID 32 (S): CB 63.870 63.870 63.196 0.674 RESID 32 (S): H 8.530 8.530 8.663 -0.133 RESID 33 (N): N 119.050 119.050 119.539 -0.489 RESID 33 (N): HA 4.720 4.720 4.618 0.102 RESID 33 (N): C 175.220 175.220 175.569 -0.349 RESID 33 (N): CA 52.950 52.950 54.034 -1.084 RESID 33 (N): CB 38.300 38.300 38.117 0.183 RESID 33 (N): H 8.310 8.310 8.153 0.157 RESID 34 (A): N 123.610 123.610 122.771 0.839 RESID 34 (A): HA 4.300 4.300 4.494 -0.194 RESID 34 (A): C 178.100 178.100 176.685 1.415 RESID 34 (A): CA 53.020 53.020 52.190 0.830 RESID 34 (A): CB 19.260 19.260 20.050 -0.790 RESID 34 (A): H 7.960 7.960 7.519 0.441 RESID 35 (S): N 116.140 116.140 118.530 -2.390 RESID 35 (S): HA 4.490 4.490 4.524 -0.034 RESID 35 (S): C 175.380 175.380 175.462 -0.082 RESID 35 (S): CA 58.290 58.290 57.179 1.111 RESID 35 (S): CB 64.100 64.100 64.903 -0.802 RESID 35 (S): H 8.350 8.350 7.995 0.355 RESID 36 (W): N 123.670 123.670 123.124 0.546 RESID 36 (W): HA 4.310 4.310 4.398 -0.088 RESID 36 (W): C 177.060 177.060 177.684 -0.624 RESID 36 (W): CA 59.190 59.190 61.635 -2.445 RESID 36 (W): CB 28.720 28.720 29.596 -0.876 RESID 36 (W): H 8.570 8.570 8.849 -0.279 RESID 37 (E): N 119.050 119.050 117.940 1.110 RESID 37 (E): HA 3.740 3.740 3.800 -0.060 RESID 37 (E): C 178.570 178.570 178.722 -0.152 RESID 37 (E): CA 59.460 59.460 59.975 -0.515 RESID 37 (E): CB 29.300 29.300 29.220 0.080 RESID 37 (E): H 8.320 8.320 8.898 -0.578 RESID 38 (Q): N 118.900 118.900 118.790 0.110 RESID 38 (Q): HA 3.980 3.980 4.029 -0.049 RESID 38 (Q): C 177.940 177.940 178.464 -0.524 RESID 38 (Q): CA 56.630 56.630 58.364 -1.734 RESID 38 (Q): CB 30.420 30.420 28.748 1.671 RESID 38 (Q): H 7.790 7.790 7.586 0.204 RESID 39 (A): N 122.810 122.810 123.031 -0.221 RESID 39 (A): HA 3.980 3.980 4.028 -0.048 RESID 39 (A): C 179.110 179.110 179.365 -0.255 RESID 39 (A): CA 54.560 54.560 54.918 -0.358 RESID 39 (A): CB 18.580 18.580 18.457 0.123 RESID 39 (A): H 8.170 8.170 8.406 -0.236 RESID 40 (M): N 116.270 116.270 116.790 -0.520 RESID 40 (M): HA 4.070 4.070 3.946 0.124 RESID 40 (M): C 177.710 177.710 178.602 -0.892 RESID 40 (M): CA 56.930 56.930 57.571 -0.641 RESID 40 (M): CB 32.000 32.000 31.313 0.687 RESID 40 (M): H 8.150 8.150 7.885 0.265 RESID 41 (K): N 118.730 118.730 119.009 -0.279 RESID 41 (K): HA 3.960 3.960 3.872 0.088 RESID 41 (K): C 177.860 177.860 179.146 -1.286 RESID 41 (K): CA 58.580 58.580 59.424 -0.844 RESID 41 (K): CB 32.440 32.440 32.132 0.308 RESID 41 (K): H 7.620 7.620 7.450 0.170 RESID 42 (M): N 117.330 117.330 118.487 -1.157 RESID 42 (M): HA 4.260 4.260 4.062 0.198 RESID 42 (M): C 177.460 177.460 178.642 -1.182 RESID 42 (M): CA 57.230 57.230 59.405 -2.175 RESID 42 (M): CB 32.850 32.850 32.765 0.085 RESID 42 (M): H 7.680 7.680 7.812 -0.132 RESID 43 (I): N 118.210 118.210 116.001 2.209 RESID 43 (I): HA 4.050 4.050 3.924 0.126 RESID 43 (I): C 176.780 176.780 178.006 -1.226 RESID 43 (I): CA 62.830 62.830 63.838 -1.008 RESID 43 (I): CB 38.700 38.700 37.655 1.045 RESID 43 (I): H 7.740 7.740 7.493 0.247 RESID 44 (I): N 119.000 119.000 120.114 -1.114 RESID 44 (I): HA 4.110 4.110 3.048 1.062 RESID 44 (I): C 175.920 175.920 176.766 -0.846 RESID 44 (I): CA 62.680 62.680 64.256 -1.576 RESID 44 (I): CB 38.910 38.910 37.536 1.374 RESID 44 (I): H 7.770 7.770 7.467 0.303 RESID 45 (N): N 118.210 118.210 115.728 2.482 RESID 45 (N): HA 4.720 4.720 4.489 0.231 RESID 45 (N): C 174.600 174.600 175.615 -1.015 RESID 45 (N): CA 53.230 53.230 54.635 -1.405 RESID 45 (N): CB 39.090 39.090 38.467 0.623 RESID 45 (N): H 7.870 7.870 7.610 0.260 RESID 46 (D): N 123.510 123.510 121.364 2.146 RESID 46 (D): HA 4.930 4.930 4.671 0.259 RESID 46 (D): C 175.630 175.630 176.203 -0.573 RESID 46 (D): CA 51.970 51.970 54.293 -2.323 RESID 46 (D): CB 43.130 43.130 41.697 1.433 RESID 46 (D): H 7.920 7.920 7.340 0.580 RESID 47 (P): HA 4.450 4.450 4.211 0.239 RESID 47 (P): C 178.100 178.100 178.305 -0.205 RESID 47 (P): CA 64.090 64.090 65.369 -1.279 RESID 47 (P): CB 32.040 32.040 31.843 0.197 RESID 48 (R): N 118.490 118.490 117.327 1.163 RESID 48 (R): HA 4.090 4.090 4.038 0.052 RESID 48 (R): C 177.700 177.700 178.524 -0.824 RESID 48 (R): CA 57.810 57.810 59.006 -1.196 RESID 48 (R): CB 30.160 30.160 29.866 0.294 RESID 48 (R): H 8.780 8.780 8.217 0.563 RESID 49 (Y): N 118.350 118.350 121.203 -2.853 RESID 49 (Y): HA 4.530 4.530 4.130 0.400 RESID 49 (Y): C 176.550 176.550 177.156 -0.606 RESID 49 (Y): CA 58.950 58.950 61.371 -2.421 RESID 49 (Y): CB 38.990 38.990 38.255 0.735 RESID 49 (Y): H 7.900 7.900 8.763 -0.863 RESID 50 (S): N 115.790 115.790 114.988 0.802 RESID 50 (S): HA 4.230 4.230 3.910 0.320 RESID 50 (S): C 175.570 175.570 176.596 -1.026 RESID 50 (S): CA 60.080 60.080 61.332 -1.252 RESID 50 (S): CB 63.230 63.230 62.734 0.495 RESID 50 (S): H 7.930 7.930 7.935 -0.005 RESID 51 (A): HA 4.230 4.230 4.008 0.222 RESID 51 (A): C 178.570 178.570 179.285 -0.715 RESID 51 (A): CA 53.880 53.880 54.812 -0.932 RESID 51 (A): CB 18.840 18.840 18.469 0.371 RESID 51 (A): H 8.180 8.180 7.377 0.803 RESID 52 (L): N 118.900 118.900 119.909 -1.009 RESID 52 (L): HA 4.170 4.170 3.941 0.229 RESID 52 (L): C 178.140 178.140 178.160 -0.020 RESID 52 (L): CA 56.160 56.160 57.393 -1.233 RESID 52 (L): CB 42.070 42.070 41.838 0.232 RESID 52 (L): H 7.790 7.790 7.984 -0.194 RESID 53 (A): N 122.850 122.850 119.894 2.956 RESID 53 (A): HA 4.110 4.110 3.927 0.183 RESID 53 (A): C 178.490 178.490 179.289 -0.799 RESID 53 (A): CA 53.590 53.590 54.356 -0.766 RESID 53 (A): CB 18.840 18.840 18.215 0.625 RESID 53 (A): H 7.990 7.990 7.562 0.428 RESID 54 (K): N 118.370 118.370 117.506 0.864 RESID 54 (K): HA 4.230 4.230 4.094 0.136 RESID 54 (K): CA 56.970 56.970 58.169 -1.199 RESID 54 (K): CB 32.600 32.600 32.924 -0.324 RESID 54 (K): H 7.850 7.850 7.332 0.518 RESID 55 (L): N 121.540 121.540 115.500 6.040 RESID 55 (L): HA 4.280 4.280 3.939 0.341 RESID 55 (L): C 177.790 177.790 176.666 1.124 RESID 55 (L): CA 56.050 56.050 57.425 -1.375 RESID 55 (L): CB 42.220 42.220 40.388 1.832 RESID 55 (L): H 7.920 7.920 7.782 0.138 N HA C CA CB H RESID 15 (E): 1.485 0.208 -0.866 -1.361 0.205 -0.300 RESID 16 (E): 2.037 -0.193 -0.904 -1.611 0.605 -0.391 RESID 17 (A): 2.498 0.040 -0.902 -1.122 0.760 -0.030 RESID 18 (K): 0.314 0.011 -0.942 -1.480 0.406 0.348 RESID 19 (Q): 1.892 0.150 -1.942 -1.490 0.174 0.353 RESID 20 (A): 0.632 0.090 -0.478 -1.048 0.404 0.373 RESID 21 (F): -0.810 0.279 -0.757 -2.251 0.041 0.273 RESID 22 (K): 0.929 0.212 -0.899 -1.183 0.443 0.182 RESID 23 (E): 0.637 0.182 -0.893 -2.236 -0.152 0.130 RESID 24 (L): 0.301 0.354 0.070 -0.923 0.272 -0.208 RESID 25 (L): 1.259 0.330 -0.726 -1.038 0.528 0.393 RESID 26 (K): 2.559 0.237 -0.472 -1.553 0.248 0.473 RESID 27 (E): 3.039 0.059 ----- -1.080 -1.135 0.490 RESID 29 (R): ----- 0.230 -0.276 -1.528 -0.037 ----- RESID 30 (V): 3.322 0.524 ----- -2.407 2.413 -0.040 RESID 31 (P): ----- -0.032 ----- -0.501 -0.140 ----- RESID 32 (S): -1.923 0.204 -0.657 -1.722 0.674 -0.133 RESID 33 (N): -0.489 0.102 -0.349 -1.084 0.183 0.157 RESID 34 (A): 0.839 -0.194 1.415 0.830 -0.790 0.441 RESID 35 (S): -2.390 -0.034 -0.082 1.111 -0.802 0.355 RESID 36 (W): 0.546 -0.088 -0.624 -2.445 -0.876 -0.279 RESID 37 (E): 1.110 -0.060 -0.152 -0.515 0.080 -0.578 RESID 38 (Q): 0.110 -0.049 -0.524 -1.734 1.671 0.204 RESID 39 (A): -0.221 -0.048 -0.255 -0.358 0.123 -0.236 RESID 40 (M): -0.520 0.124 -0.892 -0.641 0.687 0.265 RESID 41 (K): -0.279 0.088 -1.286 -0.844 0.308 0.170 RESID 42 (M): -1.157 0.198 -1.182 -2.175 0.085 -0.132 RESID 43 (I): 2.209 0.126 -1.226 -1.008 1.045 0.247 RESID 44 (I): -1.114 1.062 -0.846 -1.576 1.374 0.303 RESID 45 (N): 2.482 0.231 -1.015 -1.405 0.623 0.260 RESID 46 (D): 2.146 0.259 -0.573 -2.323 1.433 0.580 RESID 47 (P): ----- 0.239 -0.205 -1.279 0.197 ----- RESID 48 (R): 1.163 0.052 -0.824 -1.196 0.294 0.563 RESID 49 (Y): -2.853 0.400 -0.606 -2.421 0.735 -0.863 RESID 50 (S): 0.802 0.320 -1.026 -1.252 0.495 -0.005 RESID 51 (A): ----- 0.222 -0.715 -0.932 0.371 0.803 RESID 52 (L): -1.009 0.229 -0.020 -1.233 0.232 -0.194 RESID 53 (A): 2.956 0.183 -0.799 -0.766 0.625 0.428 RESID 54 (K): 0.864 0.136 ----- -1.199 -0.324 0.518 RESID 55 (L): 6.040 0.341 1.124 -1.375 1.832 0.138 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 37 Average Difference: -0.871 +/- 1.785 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 41 Average Difference: -0.167 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 37 Average Difference: 0.560 +/- 0.630 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 41 Average Difference: 1.218 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 41 Average Difference: -0.387 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 38 Average Difference: -0.137 +/- 0.348 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 122.346 0.904 RESID 14 (K): HA 4.180 4.180 4.200 -0.020 RESID 14 (K): C 177.770 177.770 177.206 0.564 RESID 14 (K): CA 57.620 57.620 56.971 0.649 RESID 14 (K): CB 32.580 32.580 31.830 0.750 RESID 14 (K): H 8.480 8.480 8.711 -0.231 RESID 15 (E): N 121.270 121.270 120.742 0.528 RESID 15 (E): HA 4.210 4.210 4.051 0.159 RESID 15 (E): C 177.390 177.390 178.475 -1.085 RESID 15 (E): CA 57.740 57.740 59.321 -1.581 RESID 15 (E): CB 29.960 29.960 29.558 0.402 RESID 15 (E): H 8.330 8.330 7.800 0.530 RESID 16 (E): N 121.480 121.480 119.270 2.210 RESID 16 (E): HA 4.160 4.160 4.064 0.096 RESID 16 (E): C 177.740 177.740 178.650 -0.910 RESID 16 (E): CA 57.740 57.740 59.137 -1.397 RESID 16 (E): CB 29.960 29.960 29.333 0.627 RESID 16 (E): H 8.350 8.350 7.683 0.667 RESID 17 (A): N 124.390 124.390 121.898 2.492 RESID 17 (A): HA 4.190 4.190 4.100 0.090 RESID 17 (A): C 178.580 178.580 179.645 -1.065 RESID 17 (A): CA 53.630 53.630 54.905 -1.275 RESID 17 (A): CB 18.870 18.870 18.354 0.516 RESID 17 (A): H 8.230 8.230 8.316 -0.086 RESID 18 (K): N 119.380 119.380 118.568 0.812 RESID 18 (K): HA 4.010 4.010 4.202 -0.192 RESID 18 (K): C 177.960 177.960 179.139 -1.179 RESID 18 (K): CA 58.060 58.060 59.543 -1.483 RESID 18 (K): CB 32.740 32.740 32.414 0.326 RESID 18 (K): H 8.070 8.070 7.761 0.309 RESID 19 (Q): N 120.230 120.230 119.028 1.202 RESID 19 (Q): HA 4.230 4.230 4.123 0.107 RESID 19 (Q): C 176.550 176.550 177.896 -1.346 RESID 19 (Q): CA 57.190 57.190 58.340 -1.150 RESID 19 (Q): CB 28.820 28.820 28.115 0.705 RESID 19 (Q): H 8.140 8.140 7.902 0.238 RESID 20 (A): N 123.740 123.740 122.453 1.287 RESID 20 (A): HA 4.200 4.200 3.984 0.216 RESID 20 (A): C 178.730 178.730 179.262 -0.532 RESID 20 (A): CA 53.820 53.820 55.293 -1.473 RESID 20 (A): CB 18.840 18.840 17.931 0.909 RESID 20 (A): H 8.180 8.180 7.714 0.466 RESID 21 (F): N 118.790 118.790 117.992 0.798 RESID 21 (F): HA 4.400 4.400 4.161 0.239 RESID 21 (F): C 176.380 176.380 177.750 -1.370 RESID 21 (F): CA 59.120 59.120 61.960 -2.840 RESID 21 (F): CB 39.320 39.320 38.716 0.604 RESID 21 (F): H 8.180 8.180 7.532 0.648 RESID 22 (K): N 120.470 120.470 119.890 0.580 RESID 22 (K): HA 4.010 4.010 3.990 0.020 RESID 22 (K): C 177.950 177.950 178.647 -0.697 RESID 22 (K): CA 58.720 58.720 59.850 -1.130 RESID 22 (K): CB 32.770 32.770 32.310 0.460 RESID 22 (K): H 7.980 7.980 7.773 0.207 RESID 23 (E): N 120.060 120.060 119.751 0.309 RESID 23 (E): HA 4.180 4.180 4.086 0.094 RESID 23 (E): C 178.170 178.170 178.894 -0.724 RESID 23 (E): CA 56.840 56.840 59.192 -2.352 RESID 23 (E): CB 29.490 29.490 29.767 -0.277 RESID 23 (E): H 8.140 8.140 8.311 -0.171 RESID 24 (L): N 122.360 122.360 121.693 0.667 RESID 24 (L): HA 4.400 4.400 4.070 0.330 RESID 24 (L): C 178.260 178.260 178.472 -0.212 RESID 24 (L): CA 56.840 56.840 57.801 -0.961 RESID 24 (L): CB 42.090 42.090 41.853 0.237 RESID 24 (L): H 8.030 8.030 8.106 -0.076 RESID 25 (L): N 120.260 120.260 119.210 1.050 RESID 25 (L): HA 4.060 4.060 3.910 0.150 RESID 25 (L): C 177.990 177.990 178.833 -0.843 RESID 25 (L): CA 56.540 56.540 57.768 -1.228 RESID 25 (L): CB 41.920 41.920 41.639 0.281 RESID 25 (L): H 7.990 7.990 7.872 0.118 RESID 26 (K): N 120.680 120.680 118.177 2.503 RESID 26 (K): HA 4.200 4.200 4.010 0.190 RESID 26 (K): C 177.940 177.940 178.401 -0.461 RESID 26 (K): CA 57.610 57.610 59.221 -1.611 RESID 26 (K): CB 32.800 32.800 32.608 0.192 RESID 26 (K): H 7.890 7.890 7.519 0.371 RESID 27 (E): N 120.470 120.470 117.532 2.938 RESID 27 (E): HA 4.180 4.180 4.136 0.044 RESID 27 (E): CA 57.010 57.010 58.001 -0.991 RESID 27 (E): CB 28.930 28.930 30.038 -1.108 RESID 27 (E): H 8.170 8.170 7.725 0.445 RESID 29 (R): HA 4.250 4.250 4.141 0.109 RESID 29 (R): C 175.920 175.920 176.383 -0.463 RESID 29 (R): CA 55.940 55.940 57.371 -1.431 RESID 29 (R): CB 30.180 30.180 30.149 0.031 RESID 30 (V): N 121.110 121.110 116.860 4.250 RESID 30 (V): HA 4.330 4.330 3.862 0.468 RESID 30 (V): CA 59.660 59.660 61.685 -2.025 RESID 30 (V): CB 32.780 32.780 30.310 2.470 RESID 30 (V): H 7.990 7.990 8.178 -0.188 RESID 31 (P): HA 4.420 4.420 4.431 -0.011 RESID 31 (P): CA 62.700 62.700 63.094 -0.395 RESID 31 (P): CB 32.390 32.390 32.533 -0.143 RESID 32 (S): N 116.500 116.500 117.235 -0.735 RESID 32 (S): HA 4.310 4.310 4.130 0.180 RESID 32 (S): C 174.600 174.600 175.323 -0.723 RESID 32 (S): CA 59.370 59.370 61.217 -1.847 RESID 32 (S): CB 63.870 63.870 63.249 0.621 RESID 32 (S): H 8.530 8.530 8.659 -0.129 RESID 33 (N): N 119.050 119.050 117.989 1.061 RESID 33 (N): HA 4.720 4.720 4.628 0.092 RESID 33 (N): C 175.220 175.220 174.977 0.243 RESID 33 (N): CA 52.950 52.950 53.928 -0.978 RESID 33 (N): CB 38.300 38.300 38.319 -0.019 RESID 33 (N): H 8.310 8.310 8.163 0.147 RESID 34 (A): N 123.610 123.610 121.586 2.024 RESID 34 (A): HA 4.300 4.300 4.308 -0.008 RESID 34 (A): C 178.100 178.100 176.192 1.908 RESID 34 (A): CA 53.020 53.020 52.471 0.549 RESID 34 (A): CB 19.260 19.260 20.076 -0.816 RESID 34 (A): H 7.960 7.960 7.439 0.521 RESID 35 (S): N 116.140 116.140 118.294 -2.154 RESID 35 (S): HA 4.490 4.490 4.686 -0.196 RESID 35 (S): C 175.380 175.380 175.084 0.296 RESID 35 (S): CA 58.290 58.290 57.340 0.950 RESID 35 (S): CB 64.100 64.100 64.304 -0.204 RESID 35 (S): H 8.350 8.350 8.125 0.225 RESID 36 (W): N 123.670 123.670 123.440 0.230 RESID 36 (W): HA 4.310 4.310 4.423 -0.113 RESID 36 (W): C 177.060 177.060 177.973 -0.913 RESID 36 (W): CA 59.190 59.190 60.898 -1.708 RESID 36 (W): CB 28.720 28.720 29.831 -1.111 RESID 36 (W): H 8.570 8.570 8.746 -0.176 RESID 37 (E): N 119.050 119.050 118.133 0.917 RESID 37 (E): HA 3.740 3.740 3.775 -0.035 RESID 37 (E): C 178.570 178.570 178.980 -0.410 RESID 37 (E): CA 59.460 59.460 59.711 -0.251 RESID 37 (E): CB 29.300 29.300 29.421 -0.121 RESID 37 (E): H 8.320 8.320 7.977 0.343 RESID 38 (Q): N 118.900 118.900 117.981 0.919 RESID 38 (Q): HA 3.980 3.980 4.080 -0.100 RESID 38 (Q): C 177.940 177.940 178.396 -0.456 RESID 38 (Q): CA 56.630 56.630 58.066 -1.437 RESID 38 (Q): CB 30.420 30.420 28.382 2.038 RESID 38 (Q): H 7.790 7.790 7.830 -0.040 RESID 39 (A): N 122.810 122.810 122.921 -0.111 RESID 39 (A): HA 3.980 3.980 4.056 -0.076 RESID 39 (A): C 179.110 179.110 179.231 -0.121 RESID 39 (A): CA 54.560 54.560 54.703 -0.142 RESID 39 (A): CB 18.580 18.580 18.187 0.393 RESID 39 (A): H 8.170 8.170 8.574 -0.404 RESID 40 (M): N 116.270 116.270 117.620 -1.350 RESID 40 (M): HA 4.070 4.070 3.718 0.352 RESID 40 (M): C 177.710 177.710 178.029 -0.319 RESID 40 (M): CA 56.930 56.930 58.794 -1.864 RESID 40 (M): CB 32.000 32.000 32.172 -0.172 RESID 40 (M): H 8.150 8.150 8.051 0.099 RESID 41 (K): N 118.730 118.730 118.580 0.150 RESID 41 (K): HA 3.960 3.960 3.870 0.090 RESID 41 (K): C 177.860 177.860 179.015 -1.155 RESID 41 (K): CA 58.580 58.580 59.358 -0.778 RESID 41 (K): CB 32.440 32.440 32.132 0.308 RESID 41 (K): H 7.620 7.620 7.512 0.108 RESID 42 (M): N 117.330 117.330 118.028 -0.698 RESID 42 (M): HA 4.260 4.260 4.041 0.219 RESID 42 (M): C 177.460 177.460 178.876 -1.416 RESID 42 (M): CA 57.230 57.230 59.507 -2.277 RESID 42 (M): CB 32.850 32.850 32.652 0.198 RESID 42 (M): H 7.680 7.680 7.618 0.062 RESID 43 (I): N 118.210 118.210 116.551 1.659 RESID 43 (I): HA 4.050 4.050 3.804 0.246 RESID 43 (I): C 176.780 176.780 177.070 -0.290 RESID 43 (I): CA 62.830 62.830 64.256 -1.426 RESID 43 (I): CB 38.700 38.700 37.570 1.130 RESID 43 (I): H 7.740 7.740 7.605 0.135 RESID 44 (I): N 119.000 119.000 118.983 0.017 RESID 44 (I): HA 4.110 4.110 3.065 1.045 RESID 44 (I): C 175.920 175.920 177.056 -1.136 RESID 44 (I): CA 62.680 62.680 64.022 -1.342 RESID 44 (I): CB 38.910 38.910 37.664 1.246 RESID 44 (I): H 7.770 7.770 7.484 0.286 RESID 45 (N): N 118.210 118.210 116.194 2.016 RESID 45 (N): HA 4.720 4.720 4.494 0.226 RESID 45 (N): C 174.600 174.600 175.743 -1.143 RESID 45 (N): CA 53.230 53.230 54.601 -1.371 RESID 45 (N): CB 39.090 39.090 38.531 0.559 RESID 45 (N): H 7.870 7.870 7.791 0.079 RESID 46 (D): N 123.510 123.510 121.184 2.326 RESID 46 (D): HA 4.930 4.930 4.685 0.245 RESID 46 (D): C 175.630 175.630 175.933 -0.303 RESID 46 (D): CA 51.970 51.970 54.162 -2.192 RESID 46 (D): CB 43.130 43.130 41.594 1.536 RESID 46 (D): H 7.920 7.920 7.419 0.501 RESID 47 (P): HA 4.450 4.450 4.216 0.234 RESID 47 (P): C 178.100 178.100 178.229 -0.129 RESID 47 (P): CA 64.090 64.090 65.211 -1.121 RESID 47 (P): CB 32.040 32.040 31.829 0.211 RESID 48 (R): N 118.490 118.490 117.549 0.941 RESID 48 (R): HA 4.090 4.090 4.030 0.060 RESID 48 (R): C 177.700 177.700 178.381 -0.681 RESID 48 (R): CA 57.810 57.810 58.983 -1.173 RESID 48 (R): CB 30.160 30.160 29.703 0.457 RESID 48 (R): H 8.780 8.780 8.194 0.586 RESID 49 (Y): N 118.350 118.350 121.457 -3.107 RESID 49 (Y): HA 4.530 4.530 4.156 0.374 RESID 49 (Y): C 176.550 176.550 177.172 -0.622 RESID 49 (Y): CA 58.950 58.950 61.555 -2.605 RESID 49 (Y): CB 38.990 38.990 38.391 0.599 RESID 49 (Y): H 7.900 7.900 8.767 -0.867 RESID 50 (S): N 115.790 115.790 114.957 0.833 RESID 50 (S): HA 4.230 4.230 3.926 0.304 RESID 50 (S): C 175.570 175.570 176.514 -0.944 RESID 50 (S): CA 60.080 60.080 62.129 -2.049 RESID 50 (S): CB 63.230 63.230 62.797 0.432 RESID 50 (S): H 7.930 7.930 7.940 -0.010 RESID 51 (A): HA 4.230 4.230 4.069 0.161 RESID 51 (A): C 178.570 178.570 179.573 -1.003 RESID 51 (A): CA 53.880 53.880 54.886 -1.006 RESID 51 (A): CB 18.840 18.840 18.074 0.766 RESID 51 (A): H 8.180 8.180 7.337 0.843 RESID 52 (L): N 118.900 118.900 119.320 -0.420 RESID 52 (L): HA 4.170 4.170 3.906 0.264 RESID 52 (L): C 178.140 178.140 179.064 -0.924 RESID 52 (L): CA 56.160 56.160 57.439 -1.279 RESID 52 (L): CB 42.070 42.070 41.584 0.486 RESID 52 (L): H 7.790 7.790 7.978 -0.188 RESID 53 (A): N 122.850 122.850 120.814 2.036 RESID 53 (A): HA 4.110 4.110 3.915 0.195 RESID 53 (A): C 178.490 178.490 178.875 -0.385 RESID 53 (A): CA 53.590 53.590 54.266 -0.676 RESID 53 (A): CB 18.840 18.840 18.659 0.181 RESID 53 (A): H 7.990 7.990 7.704 0.286 RESID 54 (K): N 118.370 118.370 117.169 1.201 RESID 54 (K): HA 4.230 4.230 4.053 0.177 RESID 54 (K): CA 56.970 56.970 57.569 -0.599 RESID 54 (K): CB 32.600 32.600 32.887 -0.287 RESID 54 (K): H 7.850 7.850 7.553 0.297 RESID 55 (L): N 121.540 121.540 117.407 4.133 RESID 55 (L): HA 4.280 4.280 3.927 0.353 RESID 55 (L): C 177.790 177.790 175.259 2.531 RESID 55 (L): CA 56.050 56.050 56.173 -0.123 RESID 55 (L): CB 42.220 42.220 41.034 1.186 RESID 55 (L): H 7.920 7.920 8.045 -0.125 N HA C CA CB H RESID 15 (E): 0.528 0.159 -1.085 -1.581 0.402 0.530 RESID 16 (E): 2.210 0.096 -0.910 -1.397 0.627 0.667 RESID 17 (A): 2.492 0.090 -1.065 -1.275 0.516 -0.086 RESID 18 (K): 0.812 -0.192 -1.179 -1.483 0.326 0.309 RESID 19 (Q): 1.202 0.107 -1.346 -1.150 0.705 0.238 RESID 20 (A): 1.287 0.216 -0.532 -1.473 0.909 0.466 RESID 21 (F): 0.798 0.239 -1.370 -2.840 0.604 0.648 RESID 22 (K): 0.580 0.020 -0.697 -1.130 0.460 0.207 RESID 23 (E): 0.309 0.094 -0.724 -2.352 -0.277 -0.171 RESID 24 (L): 0.667 0.330 -0.212 -0.961 0.237 -0.076 RESID 25 (L): 1.050 0.150 -0.843 -1.228 0.281 0.118 RESID 26 (K): 2.503 0.190 -0.461 -1.611 0.192 0.371 RESID 27 (E): 2.938 0.044 ----- -0.991 -1.108 0.445 RESID 29 (R): ----- 0.109 -0.463 -1.431 0.031 ----- RESID 30 (V): 4.250 0.468 ----- -2.025 2.470 -0.188 RESID 31 (P): ----- -0.011 ----- -0.395 -0.143 ----- RESID 32 (S): -0.735 0.180 -0.723 -1.847 0.621 -0.129 RESID 33 (N): 1.061 0.092 0.243 -0.978 -0.019 0.147 RESID 34 (A): 2.024 -0.008 1.908 0.549 -0.816 0.521 RESID 35 (S): -2.154 -0.196 0.296 0.950 -0.204 0.225 RESID 36 (W): 0.230 -0.113 -0.913 -1.708 -1.111 -0.176 RESID 37 (E): 0.917 -0.035 -0.410 -0.251 -0.121 0.343 RESID 38 (Q): 0.919 -0.100 -0.456 -1.437 2.038 -0.040 RESID 39 (A): -0.111 -0.076 -0.121 -0.142 0.393 -0.404 RESID 40 (M): -1.350 0.352 -0.319 -1.864 -0.172 0.099 RESID 41 (K): 0.150 0.090 -1.155 -0.778 0.308 0.108 RESID 42 (M): -0.698 0.219 -1.416 -2.277 0.198 0.062 RESID 43 (I): 1.659 0.246 -0.290 -1.426 1.130 0.135 RESID 44 (I): 0.017 1.045 -1.136 -1.342 1.246 0.286 RESID 45 (N): 2.016 0.226 -1.143 -1.371 0.559 0.079 RESID 46 (D): 2.326 0.245 -0.303 -2.192 1.536 0.501 RESID 47 (P): ----- 0.234 -0.129 -1.121 0.211 ----- RESID 48 (R): 0.941 0.060 -0.681 -1.173 0.457 0.586 RESID 49 (Y): -3.107 0.374 -0.622 -2.605 0.599 -0.867 RESID 50 (S): 0.833 0.304 -0.944 -2.049 0.432 -0.010 RESID 51 (A): ----- 0.161 -1.003 -1.006 0.766 0.843 RESID 52 (L): -0.420 0.264 -0.924 -1.279 0.486 -0.188 RESID 53 (A): 2.036 0.195 -0.385 -0.676 0.181 0.286 RESID 54 (K): 1.201 0.177 ----- -0.599 -0.287 0.297 RESID 55 (L): 4.133 0.353 2.531 -0.123 1.186 -0.125 DATA CS_STAT_INFO N RMS: 1.742 ppm Count: 37 Average Difference: -0.930 +/- 1.494 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 41 Average Difference: -0.156 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 37 Average Difference: 0.498 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 41 Average Difference: 1.205 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 41 Average Difference: -0.405 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 38 Average Difference: -0.153 +/- 0.338 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 123.619 -0.369 RESID 14 (K): HA 4.180 4.180 4.194 -0.014 RESID 14 (K): C 177.770 177.770 177.191 0.579 RESID 14 (K): CA 57.620 57.620 56.940 0.680 RESID 14 (K): CB 32.580 32.580 32.231 0.349 RESID 14 (K): H 8.480 8.480 8.631 -0.151 RESID 15 (E): N 121.270 121.270 120.781 0.489 RESID 15 (E): HA 4.210 4.210 4.051 0.159 RESID 15 (E): C 177.390 177.390 178.491 -1.101 RESID 15 (E): CA 57.740 57.740 59.440 -1.700 RESID 15 (E): CB 29.960 29.960 29.335 0.625 RESID 15 (E): H 8.330 8.330 8.610 -0.280 RESID 16 (E): N 121.480 121.480 119.206 2.274 RESID 16 (E): HA 4.160 4.160 4.071 0.089 RESID 16 (E): C 177.740 177.740 178.610 -0.870 RESID 16 (E): CA 57.740 57.740 59.154 -1.414 RESID 16 (E): CB 29.960 29.960 29.350 0.610 RESID 16 (E): H 8.350 8.350 7.703 0.647 RESID 17 (A): N 124.390 124.390 121.787 2.603 RESID 17 (A): HA 4.190 4.190 4.142 0.048 RESID 17 (A): C 178.580 178.580 179.647 -1.067 RESID 17 (A): CA 53.630 53.630 54.880 -1.250 RESID 17 (A): CB 18.870 18.870 18.365 0.505 RESID 17 (A): H 8.230 8.230 8.314 -0.084 RESID 18 (K): N 119.380 119.380 118.703 0.677 RESID 18 (K): HA 4.010 4.010 4.164 -0.154 RESID 18 (K): C 177.960 177.960 179.377 -1.417 RESID 18 (K): CA 58.060 58.060 59.741 -1.681 RESID 18 (K): CB 32.740 32.740 32.356 0.384 RESID 18 (K): H 8.070 8.070 7.683 0.387 RESID 19 (Q): N 120.230 120.230 118.313 1.917 RESID 19 (Q): HA 4.230 4.230 4.102 0.128 RESID 19 (Q): C 176.550 176.550 178.216 -1.666 RESID 19 (Q): CA 57.190 57.190 58.741 -1.551 RESID 19 (Q): CB 28.820 28.820 28.460 0.360 RESID 19 (Q): H 8.140 8.140 7.866 0.274 RESID 20 (A): N 123.740 123.740 122.503 1.237 RESID 20 (A): HA 4.200 4.200 4.071 0.129 RESID 20 (A): C 178.730 178.730 179.575 -0.845 RESID 20 (A): CA 53.820 53.820 54.998 -1.178 RESID 20 (A): CB 18.840 18.840 18.172 0.668 RESID 20 (A): H 8.180 8.180 7.516 0.664 RESID 21 (F): N 118.790 118.790 117.665 1.125 RESID 21 (F): HA 4.400 4.400 4.163 0.237 RESID 21 (F): C 176.380 176.380 177.976 -1.596 RESID 21 (F): CA 59.120 59.120 62.078 -2.958 RESID 21 (F): CB 39.320 39.320 38.757 0.563 RESID 21 (F): H 8.180 8.180 7.646 0.534 RESID 22 (K): N 120.470 120.470 119.164 1.306 RESID 22 (K): HA 4.010 4.010 4.014 -0.004 RESID 22 (K): C 177.950 177.950 178.805 -0.855 RESID 22 (K): CA 58.720 58.720 59.907 -1.187 RESID 22 (K): CB 32.770 32.770 32.151 0.619 RESID 22 (K): H 7.980 7.980 7.806 0.174 RESID 23 (E): N 120.060 120.060 120.560 -0.500 RESID 23 (E): HA 4.180 4.180 4.079 0.101 RESID 23 (E): C 178.170 178.170 178.994 -0.824 RESID 23 (E): CA 56.840 56.840 59.496 -2.656 RESID 23 (E): CB 29.490 29.490 29.614 -0.124 RESID 23 (E): H 8.140 8.140 8.274 -0.134 RESID 24 (L): N 122.360 122.360 119.736 2.624 RESID 24 (L): HA 4.400 4.400 4.018 0.382 RESID 24 (L): C 178.260 178.260 179.245 -0.985 RESID 24 (L): CA 56.840 56.840 57.687 -0.847 RESID 24 (L): CB 42.090 42.090 42.038 0.052 RESID 24 (L): H 8.030 8.030 7.949 0.081 RESID 25 (L): N 120.260 120.260 117.473 2.787 RESID 25 (L): HA 4.060 4.060 3.992 0.068 RESID 25 (L): C 177.990 177.990 178.241 -0.251 RESID 25 (L): CA 56.540 56.540 57.210 -0.670 RESID 25 (L): CB 41.920 41.920 42.015 -0.095 RESID 25 (L): H 7.990 7.990 7.970 0.020 RESID 26 (K): N 120.680 120.680 117.631 3.049 RESID 26 (K): HA 4.200 4.200 4.041 0.159 RESID 26 (K): C 177.940 177.940 177.461 0.479 RESID 26 (K): CA 57.610 57.610 57.873 -0.263 RESID 26 (K): CB 32.800 32.800 32.867 -0.067 RESID 26 (K): H 7.890 7.890 7.752 0.138 RESID 27 (E): N 120.470 120.470 119.134 1.336 RESID 27 (E): HA 4.180 4.180 4.099 0.081 RESID 27 (E): CA 57.010 57.010 57.473 -0.463 RESID 27 (E): CB 28.930 28.930 29.982 -1.052 RESID 27 (E): H 8.170 8.170 7.659 0.511 RESID 29 (R): HA 4.250 4.250 4.194 0.056 RESID 29 (R): C 175.920 175.920 175.488 0.432 RESID 29 (R): CA 55.940 55.940 56.661 -0.721 RESID 29 (R): CB 30.180 30.180 30.566 -0.386 RESID 30 (V): N 121.110 121.110 116.401 4.709 RESID 30 (V): HA 4.330 4.330 3.808 0.522 RESID 30 (V): CA 59.660 59.660 61.401 -1.741 RESID 30 (V): CB 32.780 32.780 29.481 3.299 RESID 30 (V): H 7.990 7.990 8.502 -0.512 RESID 31 (P): HA 4.420 4.420 4.442 -0.022 RESID 31 (P): CA 62.700 62.700 63.165 -0.465 RESID 31 (P): CB 32.390 32.390 32.114 0.276 RESID 32 (S): N 116.500 116.500 119.446 -2.946 RESID 32 (S): HA 4.310 4.310 3.897 0.413 RESID 32 (S): C 174.600 174.600 174.377 0.223 RESID 32 (S): CA 59.370 59.370 60.519 -1.149 RESID 32 (S): CB 63.870 63.870 62.912 0.958 RESID 32 (S): H 8.530 8.530 8.680 -0.150 RESID 33 (N): N 119.050 119.050 118.412 0.638 RESID 33 (N): HA 4.720 4.720 4.729 -0.009 RESID 33 (N): C 175.220 175.220 174.606 0.614 RESID 33 (N): CA 52.950 52.950 52.793 0.157 RESID 33 (N): CB 38.300 38.300 38.252 0.048 RESID 33 (N): H 8.310 8.310 8.103 0.207 RESID 34 (A): N 123.610 123.610 123.695 -0.085 RESID 34 (A): HA 4.300 4.300 4.322 -0.022 RESID 34 (A): C 178.100 178.100 176.547 1.553 RESID 34 (A): CA 53.020 53.020 52.765 0.255 RESID 34 (A): CB 19.260 19.260 19.851 -0.591 RESID 34 (A): H 7.960 7.960 7.351 0.609 RESID 35 (S): N 116.140 116.140 112.814 3.326 RESID 35 (S): HA 4.490 4.490 4.536 -0.046 RESID 35 (S): C 175.380 175.380 174.650 0.730 RESID 35 (S): CA 58.290 58.290 57.225 1.065 RESID 35 (S): CB 64.100 64.100 64.442 -0.342 RESID 35 (S): H 8.350 8.350 8.102 0.248 RESID 36 (W): N 123.670 123.670 128.780 -5.110 RESID 36 (W): HA 4.310 4.310 4.371 -0.061 RESID 36 (W): C 177.060 177.060 177.461 -0.401 RESID 36 (W): CA 59.190 59.190 60.739 -1.548 RESID 36 (W): CB 28.720 28.720 29.578 -0.858 RESID 36 (W): H 8.570 8.570 8.727 -0.157 RESID 37 (E): N 119.050 119.050 118.772 0.278 RESID 37 (E): HA 3.740 3.740 3.977 -0.237 RESID 37 (E): C 178.570 178.570 178.623 -0.053 RESID 37 (E): CA 59.460 59.460 59.452 0.008 RESID 37 (E): CB 29.300 29.300 29.345 -0.045 RESID 37 (E): H 8.320 8.320 8.303 0.017 RESID 38 (Q): N 118.900 118.900 119.070 -0.170 RESID 38 (Q): HA 3.980 3.980 4.074 -0.094 RESID 38 (Q): C 177.940 177.940 178.453 -0.513 RESID 38 (Q): CA 56.630 56.630 58.327 -1.696 RESID 38 (Q): CB 30.420 30.420 28.793 1.627 RESID 38 (Q): H 7.790 7.790 7.615 0.175 RESID 39 (A): N 122.810 122.810 122.765 0.045 RESID 39 (A): HA 3.980 3.980 4.029 -0.049 RESID 39 (A): C 179.110 179.110 179.484 -0.374 RESID 39 (A): CA 54.560 54.560 54.980 -0.420 RESID 39 (A): CB 18.580 18.580 18.383 0.197 RESID 39 (A): H 8.170 8.170 8.505 -0.335 RESID 40 (M): N 116.270 116.270 117.143 -0.873 RESID 40 (M): HA 4.070 4.070 4.037 0.033 RESID 40 (M): C 177.710 177.710 178.675 -0.965 RESID 40 (M): CA 56.930 56.930 59.233 -2.303 RESID 40 (M): CB 32.000 32.000 32.601 -0.601 RESID 40 (M): H 8.150 8.150 8.203 -0.053 RESID 41 (K): N 118.730 118.730 119.186 -0.456 RESID 41 (K): HA 3.960 3.960 3.980 -0.020 RESID 41 (K): C 177.860 177.860 179.075 -1.215 RESID 41 (K): CA 58.580 58.580 59.539 -0.959 RESID 41 (K): CB 32.440 32.440 32.219 0.221 RESID 41 (K): H 7.620 7.620 7.566 0.054 RESID 42 (M): N 117.330 117.330 118.635 -1.305 RESID 42 (M): HA 4.260 4.260 4.086 0.174 RESID 42 (M): C 177.460 177.460 178.648 -1.188 RESID 42 (M): CA 57.230 57.230 59.463 -2.233 RESID 42 (M): CB 32.850 32.850 32.770 0.080 RESID 42 (M): H 7.680 7.680 8.147 -0.467 RESID 43 (I): N 118.210 118.210 115.590 2.620 RESID 43 (I): HA 4.050 4.050 3.779 0.271 RESID 43 (I): C 176.780 176.780 176.958 -0.178 RESID 43 (I): CA 62.830 62.830 63.909 -1.079 RESID 43 (I): CB 38.700 38.700 37.537 1.163 RESID 43 (I): H 7.740 7.740 7.437 0.303 RESID 44 (I): N 119.000 119.000 118.903 0.097 RESID 44 (I): HA 4.110 4.110 3.275 0.835 RESID 44 (I): C 175.920 175.920 177.335 -1.415 RESID 44 (I): CA 62.680 62.680 64.107 -1.427 RESID 44 (I): CB 38.910 38.910 38.009 0.901 RESID 44 (I): H 7.770 7.770 7.378 0.392 RESID 45 (N): N 118.210 118.210 116.094 2.116 RESID 45 (N): HA 4.720 4.720 4.551 0.169 RESID 45 (N): C 174.600 174.600 175.565 -0.965 RESID 45 (N): CA 53.230 53.230 54.681 -1.451 RESID 45 (N): CB 39.090 39.090 38.594 0.496 RESID 45 (N): H 7.870 7.870 7.743 0.127 RESID 46 (D): N 123.510 123.510 121.543 1.967 RESID 46 (D): HA 4.930 4.930 4.635 0.295 RESID 46 (D): C 175.630 175.630 176.325 -0.695 RESID 46 (D): CA 51.970 51.970 53.242 -1.272 RESID 46 (D): CB 43.130 43.130 41.473 1.657 RESID 46 (D): H 7.920 7.920 7.404 0.516 RESID 47 (P): HA 4.450 4.450 4.199 0.251 RESID 47 (P): C 178.100 178.100 178.480 -0.380 RESID 47 (P): CA 64.090 64.090 65.193 -1.103 RESID 47 (P): CB 32.040 32.040 31.963 0.077 RESID 48 (R): N 118.490 118.490 117.312 1.178 RESID 48 (R): HA 4.090 4.090 4.032 0.058 RESID 48 (R): C 177.700 177.700 178.571 -0.871 RESID 48 (R): CA 57.810 57.810 59.255 -1.445 RESID 48 (R): CB 30.160 30.160 30.056 0.104 RESID 48 (R): H 8.780 8.780 7.987 0.793 RESID 49 (Y): N 118.350 118.350 120.869 -2.519 RESID 49 (Y): HA 4.530 4.530 4.153 0.377 RESID 49 (Y): C 176.550 176.550 177.101 -0.551 RESID 49 (Y): CA 58.950 58.950 61.461 -2.511 RESID 49 (Y): CB 38.990 38.990 38.098 0.892 RESID 49 (Y): H 7.900 7.900 8.474 -0.574 RESID 50 (S): N 115.790 115.790 115.345 0.445 RESID 50 (S): HA 4.230 4.230 3.855 0.375 RESID 50 (S): C 175.570 175.570 176.368 -0.798 RESID 50 (S): CA 60.080 60.080 61.782 -1.702 RESID 50 (S): CB 63.230 63.230 62.699 0.531 RESID 50 (S): H 7.930 7.930 7.720 0.210 RESID 51 (A): HA 4.230 4.230 4.088 0.142 RESID 51 (A): C 178.570 178.570 179.116 -0.546 RESID 51 (A): CA 53.880 53.880 54.713 -0.833 RESID 51 (A): CB 18.840 18.840 18.279 0.561 RESID 51 (A): H 8.180 8.180 7.311 0.869 RESID 52 (L): N 118.900 118.900 119.769 -0.869 RESID 52 (L): HA 4.170 4.170 3.913 0.257 RESID 52 (L): C 178.140 178.140 178.523 -0.383 RESID 52 (L): CA 56.160 56.160 57.582 -1.422 RESID 52 (L): CB 42.070 42.070 41.865 0.204 RESID 52 (L): H 7.790 7.790 7.755 0.035 RESID 53 (A): N 122.850 122.850 120.527 2.323 RESID 53 (A): HA 4.110 4.110 3.912 0.198 RESID 53 (A): C 178.490 178.490 178.952 -0.462 RESID 53 (A): CA 53.590 53.590 54.158 -0.568 RESID 53 (A): CB 18.840 18.840 18.569 0.271 RESID 53 (A): H 7.990 7.990 7.757 0.233 RESID 54 (K): N 118.370 118.370 117.913 0.457 RESID 54 (K): HA 4.230 4.230 4.082 0.148 RESID 54 (K): CA 56.970 56.970 57.475 -0.505 RESID 54 (K): CB 32.600 32.600 32.866 -0.266 RESID 54 (K): H 7.850 7.850 7.443 0.407 RESID 55 (L): N 121.540 121.540 117.706 3.834 RESID 55 (L): HA 4.280 4.280 3.889 0.391 RESID 55 (L): C 177.790 177.790 175.446 2.344 RESID 55 (L): CA 56.050 56.050 56.308 -0.258 RESID 55 (L): CB 42.220 42.220 41.102 1.117 RESID 55 (L): H 7.920 7.920 7.909 0.011 N HA C CA CB H RESID 15 (E): 0.489 0.159 -1.101 -1.700 0.625 -0.280 RESID 16 (E): 2.274 0.089 -0.870 -1.414 0.610 0.647 RESID 17 (A): 2.603 0.048 -1.067 -1.250 0.505 -0.084 RESID 18 (K): 0.677 -0.154 -1.417 -1.681 0.384 0.387 RESID 19 (Q): 1.917 0.128 -1.666 -1.551 0.360 0.274 RESID 20 (A): 1.237 0.129 -0.845 -1.178 0.668 0.664 RESID 21 (F): 1.125 0.237 -1.596 -2.958 0.563 0.534 RESID 22 (K): 1.306 -0.004 -0.855 -1.187 0.619 0.174 RESID 23 (E): -0.500 0.101 -0.824 -2.656 -0.124 -0.134 RESID 24 (L): 2.624 0.382 -0.985 -0.847 0.052 0.081 RESID 25 (L): 2.787 0.068 -0.251 -0.670 -0.095 0.020 RESID 26 (K): 3.049 0.159 0.479 -0.263 -0.067 0.138 RESID 27 (E): 1.336 0.081 ----- -0.463 -1.052 0.511 RESID 29 (R): ----- 0.056 0.432 -0.721 -0.386 ----- RESID 30 (V): 4.709 0.522 ----- -1.741 3.299 -0.512 RESID 31 (P): ----- -0.022 ----- -0.465 0.276 ----- RESID 32 (S): -2.946 0.413 0.223 -1.149 0.958 -0.150 RESID 33 (N): 0.638 -0.009 0.614 0.157 0.048 0.207 RESID 34 (A): -0.085 -0.022 1.553 0.255 -0.591 0.609 RESID 35 (S): 3.326 -0.046 0.730 1.065 -0.342 0.248 RESID 36 (W): -5.110 -0.061 -0.401 -1.548 -0.858 -0.157 RESID 37 (E): 0.278 -0.237 -0.053 0.008 -0.045 0.017 RESID 38 (Q): -0.170 -0.094 -0.513 -1.696 1.627 0.175 RESID 39 (A): 0.045 -0.049 -0.374 -0.420 0.197 -0.335 RESID 40 (M): -0.873 0.033 -0.965 -2.303 -0.601 -0.053 RESID 41 (K): -0.456 -0.020 -1.215 -0.959 0.221 0.054 RESID 42 (M): -1.305 0.174 -1.188 -2.233 0.080 -0.467 RESID 43 (I): 2.620 0.271 -0.178 -1.079 1.163 0.303 RESID 44 (I): 0.097 0.835 -1.415 -1.427 0.901 0.392 RESID 45 (N): 2.116 0.169 -0.965 -1.451 0.496 0.127 RESID 46 (D): 1.967 0.295 -0.695 -1.272 1.657 0.516 RESID 47 (P): ----- 0.251 -0.380 -1.103 0.077 ----- RESID 48 (R): 1.178 0.058 -0.871 -1.445 0.104 0.793 RESID 49 (Y): -2.519 0.377 -0.551 -2.511 0.892 -0.574 RESID 50 (S): 0.445 0.375 -0.798 -1.702 0.531 0.210 RESID 51 (A): ----- 0.142 -0.546 -0.833 0.561 0.869 RESID 52 (L): -0.869 0.257 -0.383 -1.422 0.204 0.035 RESID 53 (A): 2.323 0.198 -0.462 -0.568 0.271 0.233 RESID 54 (K): 0.457 0.148 ----- -0.505 -0.266 0.407 RESID 55 (L): 3.834 0.391 2.344 -0.258 1.117 0.011 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 37 Average Difference: -0.818 +/- 1.955 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 41 Average Difference: -0.142 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 37 Average Difference: 0.445 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 41 Average Difference: 1.085 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 41 Average Difference: -0.366 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 38 Average Difference: -0.151 +/- 0.353 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 121.784 1.466 RESID 14 (K): HA 4.180 4.180 4.321 -0.141 RESID 14 (K): C 177.770 177.770 177.495 0.275 RESID 14 (K): CA 57.620 57.620 57.142 0.478 RESID 14 (K): CB 32.580 32.580 32.088 0.492 RESID 14 (K): H 8.480 8.480 8.486 -0.006 RESID 15 (E): N 121.270 121.270 121.041 0.229 RESID 15 (E): HA 4.210 4.210 3.999 0.211 RESID 15 (E): C 177.390 177.390 178.253 -0.863 RESID 15 (E): CA 57.740 57.740 59.438 -1.698 RESID 15 (E): CB 29.960 29.960 29.225 0.735 RESID 15 (E): H 8.330 8.330 8.508 -0.178 RESID 16 (E): N 121.480 121.480 119.737 1.743 RESID 16 (E): HA 4.160 4.160 4.056 0.104 RESID 16 (E): C 177.740 177.740 178.170 -0.430 RESID 16 (E): CA 57.740 57.740 59.303 -1.563 RESID 16 (E): CB 29.960 29.960 29.507 0.453 RESID 16 (E): H 8.350 8.350 7.639 0.711 RESID 17 (A): N 124.390 124.390 121.630 2.760 RESID 17 (A): HA 4.190 4.190 4.111 0.079 RESID 17 (A): C 178.580 178.580 179.838 -1.258 RESID 17 (A): CA 53.630 53.630 55.027 -1.397 RESID 17 (A): CB 18.870 18.870 18.238 0.632 RESID 17 (A): H 8.230 8.230 8.306 -0.076 RESID 18 (K): N 119.380 119.380 118.861 0.519 RESID 18 (K): HA 4.010 4.010 3.976 0.034 RESID 18 (K): C 177.960 177.960 179.255 -1.295 RESID 18 (K): CA 58.060 58.060 59.771 -1.711 RESID 18 (K): CB 32.740 32.740 32.284 0.456 RESID 18 (K): H 8.070 8.070 7.651 0.419 RESID 19 (Q): N 120.230 120.230 118.703 1.527 RESID 19 (Q): HA 4.230 4.230 4.085 0.145 RESID 19 (Q): C 176.550 176.550 178.498 -1.948 RESID 19 (Q): CA 57.190 57.190 58.763 -1.573 RESID 19 (Q): CB 28.820 28.820 28.609 0.211 RESID 19 (Q): H 8.140 8.140 7.682 0.458 RESID 20 (A): N 123.740 123.740 122.863 0.877 RESID 20 (A): HA 4.200 4.200 4.132 0.068 RESID 20 (A): C 178.730 178.730 179.198 -0.468 RESID 20 (A): CA 53.820 53.820 54.784 -0.964 RESID 20 (A): CB 18.840 18.840 18.450 0.390 RESID 20 (A): H 8.180 8.180 7.727 0.453 RESID 21 (F): N 118.790 118.790 119.176 -0.386 RESID 21 (F): HA 4.400 4.400 4.144 0.256 RESID 21 (F): C 176.380 176.380 177.307 -0.927 RESID 21 (F): CA 59.120 59.120 61.514 -2.394 RESID 21 (F): CB 39.320 39.320 39.264 0.056 RESID 21 (F): H 8.180 8.180 7.945 0.235 RESID 22 (K): N 120.470 120.470 118.679 1.791 RESID 22 (K): HA 4.010 4.010 3.840 0.170 RESID 22 (K): C 177.950 177.950 179.079 -1.129 RESID 22 (K): CA 58.720 58.720 60.009 -1.289 RESID 22 (K): CB 32.770 32.770 32.255 0.515 RESID 22 (K): H 7.980 7.980 7.866 0.114 RESID 23 (E): N 120.060 120.060 120.123 -0.063 RESID 23 (E): HA 4.180 4.180 4.039 0.141 RESID 23 (E): C 178.170 178.170 179.120 -0.950 RESID 23 (E): CA 56.840 56.840 59.258 -2.418 RESID 23 (E): CB 29.490 29.490 29.567 -0.077 RESID 23 (E): H 8.140 8.140 7.951 0.189 RESID 24 (L): N 122.360 122.360 120.639 1.721 RESID 24 (L): HA 4.400 4.400 3.989 0.411 RESID 24 (L): C 178.260 178.260 179.123 -0.863 RESID 24 (L): CA 56.840 56.840 57.940 -1.100 RESID 24 (L): CB 42.090 42.090 41.848 0.242 RESID 24 (L): H 8.030 8.030 8.273 -0.243 RESID 25 (L): N 120.260 120.260 117.809 2.451 RESID 25 (L): HA 4.060 4.060 3.804 0.256 RESID 25 (L): C 177.990 177.990 178.103 -0.113 RESID 25 (L): CA 56.540 56.540 57.479 -0.939 RESID 25 (L): CB 41.920 41.920 41.554 0.366 RESID 25 (L): H 7.990 7.990 7.646 0.344 RESID 26 (K): N 120.680 120.680 115.765 4.915 RESID 26 (K): HA 4.200 4.200 3.973 0.227 RESID 26 (K): C 177.940 177.940 178.282 -0.342 RESID 26 (K): CA 57.610 57.610 58.790 -1.180 RESID 26 (K): CB 32.800 32.800 32.669 0.131 RESID 26 (K): H 7.890 7.890 7.526 0.364 RESID 27 (E): N 120.470 120.470 118.096 2.374 RESID 27 (E): HA 4.180 4.180 4.144 0.036 RESID 27 (E): CA 57.010 57.010 58.047 -1.037 RESID 27 (E): CB 28.930 28.930 30.205 -1.275 RESID 27 (E): H 8.170 8.170 7.863 0.307 RESID 29 (R): HA 4.250 4.250 4.182 0.068 RESID 29 (R): C 175.920 175.920 175.325 0.595 RESID 29 (R): CA 55.940 55.940 56.450 -0.510 RESID 29 (R): CB 30.180 30.180 30.742 -0.562 RESID 30 (V): N 121.110 121.110 123.054 -1.944 RESID 30 (V): HA 4.330 4.330 4.333 -0.003 RESID 30 (V): CA 59.660 59.660 59.728 -0.068 RESID 30 (V): CB 32.780 32.780 32.073 0.707 RESID 30 (V): H 7.990 7.990 8.222 -0.232 RESID 31 (P): HA 4.420 4.420 4.515 -0.095 RESID 31 (P): CA 62.700 62.700 63.029 -0.329 RESID 31 (P): CB 32.390 32.390 32.364 0.026 RESID 32 (S): N 116.500 116.500 118.610 -2.110 RESID 32 (S): HA 4.310 4.310 4.002 0.308 RESID 32 (S): C 174.600 174.600 175.303 -0.703 RESID 32 (S): CA 59.370 59.370 60.949 -1.579 RESID 32 (S): CB 63.870 63.870 63.220 0.650 RESID 32 (S): H 8.530 8.530 8.555 -0.025 RESID 33 (N): N 119.050 119.050 120.284 -1.234 RESID 33 (N): HA 4.720 4.720 4.588 0.132 RESID 33 (N): C 175.220 175.220 175.945 -0.725 RESID 33 (N): CA 52.950 52.950 53.824 -0.874 RESID 33 (N): CB 38.300 38.300 38.106 0.194 RESID 33 (N): H 8.310 8.310 8.362 -0.052 RESID 34 (A): N 123.610 123.610 123.041 0.569 RESID 34 (A): HA 4.300 4.300 4.286 0.014 RESID 34 (A): C 178.100 178.100 177.548 0.552 RESID 34 (A): CA 53.020 53.020 52.531 0.489 RESID 34 (A): CB 19.260 19.260 19.308 -0.048 RESID 34 (A): H 7.960 7.960 7.477 0.483 RESID 35 (S): N 116.140 116.140 111.101 5.039 RESID 35 (S): HA 4.490 4.490 4.499 -0.009 RESID 35 (S): C 175.380 175.380 174.374 1.006 RESID 35 (S): CA 58.290 58.290 57.602 0.688 RESID 35 (S): CB 64.100 64.100 64.690 -0.590 RESID 35 (S): H 8.350 8.350 7.908 0.442 RESID 36 (W): N 123.670 123.670 122.841 0.829 RESID 36 (W): HA 4.310 4.310 4.375 -0.065 RESID 36 (W): C 177.060 177.060 178.304 -1.244 RESID 36 (W): CA 59.190 59.190 61.164 -1.974 RESID 36 (W): CB 28.720 28.720 29.186 -0.466 RESID 36 (W): H 8.570 8.570 8.793 -0.223 RESID 37 (E): N 119.050 119.050 118.134 0.916 RESID 37 (E): HA 3.740 3.740 4.099 -0.359 RESID 37 (E): C 178.570 178.570 179.230 -0.660 RESID 37 (E): CA 59.460 59.460 59.900 -0.440 RESID 37 (E): CB 29.300 29.300 28.759 0.541 RESID 37 (E): H 8.320 8.320 8.782 -0.462 RESID 38 (Q): N 118.900 118.900 119.169 -0.269 RESID 38 (Q): HA 3.980 3.980 4.132 -0.152 RESID 38 (Q): C 177.940 177.940 178.451 -0.511 RESID 38 (Q): CA 56.630 56.630 58.391 -1.761 RESID 38 (Q): CB 30.420 30.420 28.704 1.716 RESID 38 (Q): H 7.790 7.790 7.503 0.287 RESID 39 (A): N 122.810 122.810 123.045 -0.235 RESID 39 (A): HA 3.980 3.980 3.974 0.006 RESID 39 (A): C 179.110 179.110 179.446 -0.336 RESID 39 (A): CA 54.560 54.560 55.182 -0.622 RESID 39 (A): CB 18.580 18.580 18.409 0.171 RESID 39 (A): H 8.170 8.170 8.462 -0.292 RESID 40 (M): N 116.270 116.270 117.190 -0.920 RESID 40 (M): HA 4.070 4.070 4.156 -0.086 RESID 40 (M): C 177.710 177.710 178.672 -0.962 RESID 40 (M): CA 56.930 56.930 59.208 -2.278 RESID 40 (M): CB 32.000 32.000 32.681 -0.681 RESID 40 (M): H 8.150 8.150 8.289 -0.139 RESID 41 (K): N 118.730 118.730 118.927 -0.197 RESID 41 (K): HA 3.960 3.960 3.955 0.005 RESID 41 (K): C 177.860 177.860 179.027 -1.167 RESID 41 (K): CA 58.580 58.580 59.453 -0.873 RESID 41 (K): CB 32.440 32.440 32.107 0.333 RESID 41 (K): H 7.620 7.620 7.567 0.053 RESID 42 (M): N 117.330 117.330 118.346 -1.016 RESID 42 (M): HA 4.260 4.260 4.180 0.080 RESID 42 (M): C 177.460 177.460 178.755 -1.295 RESID 42 (M): CA 57.230 57.230 58.018 -0.788 RESID 42 (M): CB 32.850 32.850 32.118 0.732 RESID 42 (M): H 7.680 7.680 7.801 -0.121 RESID 43 (I): N 118.210 118.210 115.805 2.405 RESID 43 (I): HA 4.050 4.050 3.873 0.177 RESID 43 (I): C 176.780 176.780 178.149 -1.369 RESID 43 (I): CA 62.830 62.830 63.911 -1.081 RESID 43 (I): CB 38.700 38.700 37.679 1.021 RESID 43 (I): H 7.740 7.740 7.475 0.265 RESID 44 (I): N 119.000 119.000 119.367 -0.367 RESID 44 (I): HA 4.110 4.110 2.962 1.148 RESID 44 (I): C 175.920 175.920 176.953 -1.033 RESID 44 (I): CA 62.680 62.680 63.263 -0.583 RESID 44 (I): CB 38.910 38.910 36.953 1.958 RESID 44 (I): H 7.770 7.770 7.390 0.380 RESID 45 (N): N 118.210 118.210 116.417 1.793 RESID 45 (N): HA 4.720 4.720 4.546 0.174 RESID 45 (N): C 174.600 174.600 175.646 -1.046 RESID 45 (N): CA 53.230 53.230 54.384 -1.154 RESID 45 (N): CB 39.090 39.090 38.756 0.334 RESID 45 (N): H 7.870 7.870 7.648 0.222 RESID 46 (D): N 123.510 123.510 121.669 1.841 RESID 46 (D): HA 4.930 4.930 4.592 0.338 RESID 46 (D): C 175.630 175.630 176.089 -0.459 RESID 46 (D): CA 51.970 51.970 54.543 -2.573 RESID 46 (D): CB 43.130 43.130 41.378 1.752 RESID 46 (D): H 7.920 7.920 7.451 0.469 RESID 47 (P): HA 4.450 4.450 4.198 0.252 RESID 47 (P): C 178.100 178.100 178.473 -0.373 RESID 47 (P): CA 64.090 64.090 65.221 -1.131 RESID 47 (P): CB 32.040 32.040 31.881 0.159 RESID 48 (R): N 118.490 118.490 115.754 2.736 RESID 48 (R): HA 4.090 4.090 4.148 -0.058 RESID 48 (R): C 177.700 177.700 178.789 -1.089 RESID 48 (R): CA 57.810 57.810 58.364 -0.554 RESID 48 (R): CB 30.160 30.160 29.723 0.437 RESID 48 (R): H 8.780 8.780 8.308 0.472 RESID 49 (Y): N 118.350 118.350 122.542 -4.192 RESID 49 (Y): HA 4.530 4.530 4.158 0.372 RESID 49 (Y): C 176.550 176.550 176.986 -0.436 RESID 49 (Y): CA 58.950 58.950 61.307 -2.357 RESID 49 (Y): CB 38.990 38.990 38.344 0.646 RESID 49 (Y): H 7.900 7.900 8.726 -0.826 RESID 50 (S): N 115.790 115.790 115.492 0.298 RESID 50 (S): HA 4.230 4.230 3.961 0.269 RESID 50 (S): C 175.570 175.570 176.308 -0.738 RESID 50 (S): CA 60.080 60.080 61.132 -1.052 RESID 50 (S): CB 63.230 63.230 62.792 0.438 RESID 50 (S): H 7.930 7.930 8.015 -0.085 RESID 51 (A): HA 4.230 4.230 4.105 0.125 RESID 51 (A): C 178.570 178.570 179.241 -0.671 RESID 51 (A): CA 53.880 53.880 54.576 -0.696 RESID 51 (A): CB 18.840 18.840 18.209 0.631 RESID 51 (A): H 8.180 8.180 7.824 0.356 RESID 52 (L): N 118.900 118.900 119.451 -0.551 RESID 52 (L): HA 4.170 4.170 3.868 0.302 RESID 52 (L): C 178.140 178.140 178.798 -0.658 RESID 52 (L): CA 56.160 56.160 57.232 -1.072 RESID 52 (L): CB 42.070 42.070 41.349 0.721 RESID 52 (L): H 7.790 7.790 7.731 0.059 RESID 53 (A): N 122.850 122.850 120.713 2.137 RESID 53 (A): HA 4.110 4.110 3.952 0.158 RESID 53 (A): C 178.490 178.490 179.022 -0.532 RESID 53 (A): CA 53.590 53.590 54.105 -0.515 RESID 53 (A): CB 18.840 18.840 18.619 0.221 RESID 53 (A): H 7.990 7.990 7.669 0.321 RESID 54 (K): N 118.370 118.370 117.983 0.387 RESID 54 (K): HA 4.230 4.230 4.091 0.139 RESID 54 (K): CA 56.970 56.970 57.477 -0.506 RESID 54 (K): CB 32.600 32.600 32.888 -0.288 RESID 54 (K): H 7.850 7.850 7.511 0.339 RESID 55 (L): N 121.540 121.540 117.666 3.874 RESID 55 (L): HA 4.280 4.280 3.910 0.370 RESID 55 (L): C 177.790 177.790 175.621 2.169 RESID 55 (L): CA 56.050 56.050 56.087 -0.037 RESID 55 (L): CB 42.220 42.220 41.162 1.058 RESID 55 (L): H 7.920 7.920 8.011 -0.091 N HA C CA CB H RESID 15 (E): 0.229 0.211 -0.863 -1.698 0.735 -0.178 RESID 16 (E): 1.743 0.104 -0.430 -1.563 0.453 0.711 RESID 17 (A): 2.760 0.079 -1.258 -1.397 0.632 -0.076 RESID 18 (K): 0.519 0.034 -1.295 -1.711 0.456 0.419 RESID 19 (Q): 1.527 0.145 -1.948 -1.573 0.211 0.458 RESID 20 (A): 0.877 0.068 -0.468 -0.964 0.390 0.453 RESID 21 (F): -0.386 0.256 -0.927 -2.394 0.056 0.235 RESID 22 (K): 1.791 0.170 -1.129 -1.289 0.515 0.114 RESID 23 (E): -0.063 0.141 -0.950 -2.418 -0.077 0.189 RESID 24 (L): 1.721 0.411 -0.863 -1.100 0.242 -0.243 RESID 25 (L): 2.451 0.256 -0.113 -0.939 0.366 0.344 RESID 26 (K): 4.915 0.227 -0.342 -1.180 0.131 0.364 RESID 27 (E): 2.374 0.036 ----- -1.037 -1.275 0.307 RESID 29 (R): ----- 0.068 0.595 -0.510 -0.562 ----- RESID 30 (V): -1.944 -0.003 ----- -0.068 0.707 -0.232 RESID 31 (P): ----- -0.095 ----- -0.329 0.026 ----- RESID 32 (S): -2.110 0.308 -0.703 -1.579 0.650 -0.025 RESID 33 (N): -1.234 0.132 -0.725 -0.874 0.194 -0.052 RESID 34 (A): 0.569 0.014 0.552 0.489 -0.048 0.483 RESID 35 (S): 5.039 -0.009 1.006 0.688 -0.590 0.442 RESID 36 (W): 0.829 -0.065 -1.244 -1.974 -0.466 -0.223 RESID 37 (E): 0.916 -0.359 -0.660 -0.440 0.541 -0.462 RESID 38 (Q): -0.269 -0.152 -0.511 -1.761 1.716 0.287 RESID 39 (A): -0.235 0.006 -0.336 -0.622 0.171 -0.292 RESID 40 (M): -0.920 -0.086 -0.962 -2.278 -0.681 -0.139 RESID 41 (K): -0.197 0.005 -1.167 -0.873 0.333 0.053 RESID 42 (M): -1.016 0.080 -1.295 -0.788 0.732 -0.121 RESID 43 (I): 2.405 0.177 -1.369 -1.081 1.021 0.265 RESID 44 (I): -0.367 1.148 -1.033 -0.583 1.958 0.380 RESID 45 (N): 1.793 0.174 -1.046 -1.154 0.334 0.222 RESID 46 (D): 1.841 0.338 -0.459 -2.573 1.752 0.469 RESID 47 (P): ----- 0.252 -0.373 -1.131 0.159 ----- RESID 48 (R): 2.736 -0.058 -1.089 -0.554 0.437 0.472 RESID 49 (Y): -4.192 0.372 -0.436 -2.357 0.646 -0.826 RESID 50 (S): 0.298 0.269 -0.738 -1.052 0.438 -0.085 RESID 51 (A): ----- 0.125 -0.671 -0.696 0.631 0.356 RESID 52 (L): -0.551 0.302 -0.658 -1.072 0.721 0.059 RESID 53 (A): 2.137 0.158 -0.532 -0.515 0.221 0.321 RESID 54 (K): 0.387 0.139 ----- -0.506 -0.288 0.339 RESID 55 (L): 3.874 0.370 2.169 -0.037 1.058 -0.091 DATA CS_STAT_INFO N RMS: 2.047 ppm Count: 37 Average Difference: -0.857 +/- 1.885 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 41 Average Difference: -0.137 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 37 Average Difference: 0.594 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 41 Average Difference: 1.049 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 0.719 ppm Count: 41 Average Difference: -0.369 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 38 Average Difference: -0.124 +/- 0.319 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 119.169 4.081 RESID 14 (K): HA 4.180 4.180 3.950 0.230 RESID 14 (K): C 177.770 177.770 177.200 0.570 RESID 14 (K): CA 57.620 57.620 57.226 0.394 RESID 14 (K): CB 32.580 32.580 31.387 1.193 RESID 14 (K): H 8.480 8.480 8.500 -0.020 RESID 15 (E): N 121.270 121.270 119.927 1.343 RESID 15 (E): HA 4.210 4.210 4.016 0.194 RESID 15 (E): C 177.390 177.390 178.499 -1.109 RESID 15 (E): CA 57.740 57.740 59.427 -1.687 RESID 15 (E): CB 29.960 29.960 29.668 0.292 RESID 15 (E): H 8.330 8.330 8.853 -0.523 RESID 16 (E): N 121.480 121.480 119.845 1.635 RESID 16 (E): HA 4.160 4.160 4.301 -0.141 RESID 16 (E): C 177.740 177.740 179.103 -1.363 RESID 16 (E): CA 57.740 57.740 59.392 -1.652 RESID 16 (E): CB 29.960 29.960 29.396 0.564 RESID 16 (E): H 8.350 8.350 8.736 -0.386 RESID 17 (A): N 124.390 124.390 122.064 2.326 RESID 17 (A): HA 4.190 4.190 4.182 0.008 RESID 17 (A): C 178.580 178.580 179.226 -0.646 RESID 17 (A): CA 53.630 53.630 54.704 -1.074 RESID 17 (A): CB 18.870 18.870 18.182 0.688 RESID 17 (A): H 8.230 8.230 8.135 0.095 RESID 18 (K): N 119.380 119.380 118.899 0.481 RESID 18 (K): HA 4.010 4.010 3.999 0.011 RESID 18 (K): C 177.960 177.960 179.005 -1.045 RESID 18 (K): CA 58.060 58.060 59.340 -1.280 RESID 18 (K): CB 32.740 32.740 32.365 0.375 RESID 18 (K): H 8.070 8.070 7.840 0.230 RESID 19 (Q): N 120.230 120.230 118.078 2.152 RESID 19 (Q): HA 4.230 4.230 4.118 0.112 RESID 19 (Q): C 176.550 176.550 178.378 -1.828 RESID 19 (Q): CA 57.190 57.190 58.423 -1.233 RESID 19 (Q): CB 28.820 28.820 28.591 0.229 RESID 19 (Q): H 8.140 8.140 7.935 0.205 RESID 20 (A): N 123.740 123.740 122.722 1.018 RESID 20 (A): HA 4.200 4.200 4.120 0.080 RESID 20 (A): C 178.730 178.730 178.804 -0.074 RESID 20 (A): CA 53.820 53.820 54.895 -1.075 RESID 20 (A): CB 18.840 18.840 18.424 0.416 RESID 20 (A): H 8.180 8.180 7.733 0.447 RESID 21 (F): N 118.790 118.790 119.053 -0.263 RESID 21 (F): HA 4.400 4.400 4.168 0.232 RESID 21 (F): C 176.380 176.380 177.178 -0.798 RESID 21 (F): CA 59.120 59.120 61.331 -2.211 RESID 21 (F): CB 39.320 39.320 39.240 0.080 RESID 21 (F): H 8.180 8.180 7.685 0.495 RESID 22 (K): N 120.470 120.470 118.594 1.876 RESID 22 (K): HA 4.010 4.010 3.796 0.214 RESID 22 (K): C 177.950 177.950 178.668 -0.718 RESID 22 (K): CA 58.720 58.720 59.812 -1.093 RESID 22 (K): CB 32.770 32.770 32.179 0.591 RESID 22 (K): H 7.980 7.980 7.677 0.303 RESID 23 (E): N 120.060 120.060 120.248 -0.188 RESID 23 (E): HA 4.180 4.180 4.042 0.138 RESID 23 (E): C 178.170 178.170 178.843 -0.673 RESID 23 (E): CA 56.840 56.840 59.243 -2.403 RESID 23 (E): CB 29.490 29.490 29.726 -0.236 RESID 23 (E): H 8.140 8.140 7.888 0.252 RESID 24 (L): N 122.360 122.360 121.580 0.780 RESID 24 (L): HA 4.400 4.400 4.041 0.359 RESID 24 (L): C 178.260 178.260 178.478 -0.218 RESID 24 (L): CA 56.840 56.840 57.703 -0.863 RESID 24 (L): CB 42.090 42.090 41.796 0.294 RESID 24 (L): H 8.030 8.030 7.973 0.057 RESID 25 (L): N 120.260 120.260 118.921 1.339 RESID 25 (L): HA 4.060 4.060 3.741 0.319 RESID 25 (L): C 177.990 177.990 178.770 -0.780 RESID 25 (L): CA 56.540 56.540 57.539 -0.999 RESID 25 (L): CB 41.920 41.920 41.452 0.468 RESID 25 (L): H 7.990 7.990 7.459 0.531 RESID 26 (K): N 120.680 120.680 117.961 2.719 RESID 26 (K): HA 4.200 4.200 3.946 0.254 RESID 26 (K): C 177.940 177.940 178.124 -0.184 RESID 26 (K): CA 57.610 57.610 59.114 -1.504 RESID 26 (K): CB 32.800 32.800 32.493 0.307 RESID 26 (K): H 7.890 7.890 7.712 0.178 RESID 27 (E): N 120.470 120.470 118.170 2.300 RESID 27 (E): HA 4.180 4.180 4.107 0.073 RESID 27 (E): CA 57.010 57.010 58.226 -1.216 RESID 27 (E): CB 28.930 28.930 30.119 -1.189 RESID 27 (E): H 8.170 8.170 7.768 0.402 RESID 29 (R): HA 4.250 4.250 3.991 0.259 RESID 29 (R): C 175.920 175.920 176.036 -0.116 RESID 29 (R): CA 55.940 55.940 57.999 -2.059 RESID 29 (R): CB 30.180 30.180 30.395 -0.215 RESID 30 (V): N 121.110 121.110 117.469 3.641 RESID 30 (V): HA 4.330 4.330 3.779 0.551 RESID 30 (V): CA 59.660 59.660 62.019 -2.359 RESID 30 (V): CB 32.780 32.780 30.112 2.668 RESID 30 (V): H 7.990 7.990 8.105 -0.115 RESID 31 (P): HA 4.420 4.420 4.405 0.015 RESID 31 (P): CA 62.700 62.700 63.167 -0.467 RESID 31 (P): CB 32.390 32.390 32.495 -0.105 RESID 32 (S): N 116.500 116.500 117.905 -1.405 RESID 32 (S): HA 4.310 4.310 4.059 0.251 RESID 32 (S): C 174.600 174.600 175.424 -0.824 RESID 32 (S): CA 59.370 59.370 60.642 -1.272 RESID 32 (S): CB 63.870 63.870 63.308 0.562 RESID 32 (S): H 8.530 8.530 8.546 -0.016 RESID 33 (N): N 119.050 119.050 119.561 -0.511 RESID 33 (N): HA 4.720 4.720 4.558 0.162 RESID 33 (N): C 175.220 175.220 175.634 -0.414 RESID 33 (N): CA 52.950 52.950 53.755 -0.805 RESID 33 (N): CB 38.300 38.300 37.946 0.354 RESID 33 (N): H 8.310 8.310 8.255 0.055 RESID 34 (A): N 123.610 123.610 122.837 0.773 RESID 34 (A): HA 4.300 4.300 4.469 -0.169 RESID 34 (A): C 178.100 178.100 176.925 1.175 RESID 34 (A): CA 53.020 53.020 51.895 1.125 RESID 34 (A): CB 19.260 19.260 19.883 -0.623 RESID 34 (A): H 7.960 7.960 7.566 0.394 RESID 35 (S): N 116.140 116.140 118.557 -2.417 RESID 35 (S): HA 4.490 4.490 4.483 0.007 RESID 35 (S): C 175.380 175.380 175.761 -0.381 RESID 35 (S): CA 58.290 58.290 57.327 0.963 RESID 35 (S): CB 64.100 64.100 65.090 -0.990 RESID 35 (S): H 8.350 8.350 8.471 -0.121 RESID 36 (W): N 123.670 123.670 121.302 2.368 RESID 36 (W): HA 4.310 4.310 4.441 -0.131 RESID 36 (W): C 177.060 177.060 178.441 -1.381 RESID 36 (W): CA 59.190 59.190 61.322 -2.132 RESID 36 (W): CB 28.720 28.720 29.452 -0.732 RESID 36 (W): H 8.570 8.570 8.796 -0.226 RESID 37 (E): N 119.050 119.050 119.126 -0.076 RESID 37 (E): HA 3.740 3.740 4.026 -0.286 RESID 37 (E): C 178.570 178.570 179.260 -0.690 RESID 37 (E): CA 59.460 59.460 59.622 -0.162 RESID 37 (E): CB 29.300 29.300 29.301 -0.001 RESID 37 (E): H 8.320 8.320 8.053 0.267 RESID 38 (Q): N 118.900 118.900 118.936 -0.036 RESID 38 (Q): HA 3.980 3.980 4.084 -0.104 RESID 38 (Q): C 177.940 177.940 178.498 -0.558 RESID 38 (Q): CA 56.630 56.630 58.512 -1.882 RESID 38 (Q): CB 30.420 30.420 28.691 1.729 RESID 38 (Q): H 7.790 7.790 7.570 0.220 RESID 39 (A): N 122.810 122.810 122.618 0.192 RESID 39 (A): HA 3.980 3.980 4.042 -0.062 RESID 39 (A): C 179.110 179.110 179.474 -0.364 RESID 39 (A): CA 54.560 54.560 54.890 -0.330 RESID 39 (A): CB 18.580 18.580 18.399 0.181 RESID 39 (A): H 8.170 8.170 8.345 -0.175 RESID 40 (M): N 116.270 116.270 117.214 -0.944 RESID 40 (M): HA 4.070 4.070 4.076 -0.006 RESID 40 (M): C 177.710 177.710 178.670 -0.960 RESID 40 (M): CA 56.930 56.930 59.203 -2.273 RESID 40 (M): CB 32.000 32.000 32.640 -0.640 RESID 40 (M): H 8.150 8.150 8.229 -0.079 RESID 41 (K): N 118.730 118.730 119.461 -0.731 RESID 41 (K): HA 3.960 3.960 3.978 -0.018 RESID 41 (K): C 177.860 177.860 179.094 -1.234 RESID 41 (K): CA 58.580 58.580 59.250 -0.670 RESID 41 (K): CB 32.440 32.440 32.225 0.215 RESID 41 (K): H 7.620 7.620 7.584 0.036 RESID 42 (M): N 117.330 117.330 118.320 -0.990 RESID 42 (M): HA 4.260 4.260 4.096 0.164 RESID 42 (M): C 177.460 177.460 178.721 -1.261 RESID 42 (M): CA 57.230 57.230 59.572 -2.342 RESID 42 (M): CB 32.850 32.850 33.011 -0.161 RESID 42 (M): H 7.680 7.680 7.907 -0.227 RESID 43 (I): N 118.210 118.210 116.501 1.709 RESID 43 (I): HA 4.050 4.050 3.818 0.232 RESID 43 (I): C 176.780 176.780 177.927 -1.147 RESID 43 (I): CA 62.830 62.830 63.899 -1.069 RESID 43 (I): CB 38.700 38.700 37.444 1.256 RESID 43 (I): H 7.740 7.740 7.472 0.268 RESID 44 (I): N 119.000 119.000 120.520 -1.520 RESID 44 (I): HA 4.110 4.110 3.247 0.863 RESID 44 (I): C 175.920 175.920 177.058 -1.138 RESID 44 (I): CA 62.680 62.680 64.592 -1.912 RESID 44 (I): CB 38.910 38.910 37.757 1.153 RESID 44 (I): H 7.770 7.770 7.363 0.407 RESID 45 (N): N 118.210 118.210 116.778 1.432 RESID 45 (N): HA 4.720 4.720 4.497 0.223 RESID 45 (N): C 174.600 174.600 175.564 -0.964 RESID 45 (N): CA 53.230 53.230 55.085 -1.855 RESID 45 (N): CB 39.090 39.090 38.787 0.303 RESID 45 (N): H 7.870 7.870 7.631 0.239 RESID 46 (D): N 123.510 123.510 121.072 2.438 RESID 46 (D): HA 4.930 4.930 4.623 0.307 RESID 46 (D): C 175.630 175.630 175.962 -0.332 RESID 46 (D): CA 51.970 51.970 54.196 -2.226 RESID 46 (D): CB 43.130 43.130 41.342 1.788 RESID 46 (D): H 7.920 7.920 7.462 0.458 RESID 47 (P): HA 4.450 4.450 4.181 0.269 RESID 47 (P): C 178.100 178.100 178.457 -0.357 RESID 47 (P): CA 64.090 64.090 65.277 -1.187 RESID 47 (P): CB 32.040 32.040 31.889 0.151 RESID 48 (R): N 118.490 118.490 116.129 2.361 RESID 48 (R): HA 4.090 4.090 4.055 0.035 RESID 48 (R): C 177.700 177.700 178.470 -0.770 RESID 48 (R): CA 57.810 57.810 59.431 -1.621 RESID 48 (R): CB 30.160 30.160 29.864 0.296 RESID 48 (R): H 8.780 8.780 8.327 0.453 RESID 49 (Y): N 118.350 118.350 121.021 -2.671 RESID 49 (Y): HA 4.530 4.530 4.168 0.362 RESID 49 (Y): C 176.550 176.550 176.853 -0.303 RESID 49 (Y): CA 58.950 58.950 61.656 -2.706 RESID 49 (Y): CB 38.990 38.990 38.152 0.838 RESID 49 (Y): H 7.900 7.900 8.502 -0.602 RESID 50 (S): N 115.790 115.790 114.989 0.801 RESID 50 (S): HA 4.230 4.230 3.907 0.323 RESID 50 (S): C 175.570 175.570 176.500 -0.930 RESID 50 (S): CA 60.080 60.080 61.230 -1.150 RESID 50 (S): CB 63.230 63.230 62.702 0.528 RESID 50 (S): H 7.930 7.930 7.799 0.131 RESID 51 (A): HA 4.230 4.230 4.019 0.211 RESID 51 (A): C 178.570 178.570 179.179 -0.609 RESID 51 (A): CA 53.880 53.880 54.688 -0.808 RESID 51 (A): CB 18.840 18.840 18.579 0.261 RESID 51 (A): H 8.180 8.180 7.347 0.833 RESID 52 (L): N 118.900 118.900 119.876 -0.976 RESID 52 (L): HA 4.170 4.170 3.939 0.231 RESID 52 (L): C 178.140 178.140 178.524 -0.384 RESID 52 (L): CA 56.160 56.160 57.648 -1.488 RESID 52 (L): CB 42.070 42.070 41.913 0.157 RESID 52 (L): H 7.790 7.790 7.876 -0.086 RESID 53 (A): N 122.850 122.850 120.639 2.211 RESID 53 (A): HA 4.110 4.110 3.877 0.233 RESID 53 (A): C 178.490 178.490 178.725 -0.235 RESID 53 (A): CA 53.590 53.590 54.171 -0.581 RESID 53 (A): CB 18.840 18.840 18.463 0.377 RESID 53 (A): H 7.990 7.990 7.678 0.312 RESID 54 (K): N 118.370 118.370 118.964 -0.594 RESID 54 (K): HA 4.230 4.230 4.084 0.146 RESID 54 (K): CA 56.970 56.970 57.279 -0.309 RESID 54 (K): CB 32.600 32.600 33.085 -0.485 RESID 54 (K): H 7.850 7.850 7.452 0.398 RESID 55 (L): N 121.540 121.540 118.538 3.002 RESID 55 (L): HA 4.280 4.280 3.930 0.350 RESID 55 (L): C 177.790 177.790 175.419 2.371 RESID 55 (L): CA 56.050 56.050 56.101 -0.051 RESID 55 (L): CB 42.220 42.220 40.986 1.234 RESID 55 (L): H 7.920 7.920 8.038 -0.118 N HA C CA CB H RESID 15 (E): 1.343 0.194 -1.109 -1.687 0.292 -0.523 RESID 16 (E): 1.635 -0.141 -1.363 -1.652 0.564 -0.386 RESID 17 (A): 2.326 0.008 -0.646 -1.074 0.688 0.095 RESID 18 (K): 0.481 0.011 -1.045 -1.280 0.375 0.230 RESID 19 (Q): 2.152 0.112 -1.828 -1.233 0.229 0.205 RESID 20 (A): 1.018 0.080 -0.074 -1.075 0.416 0.447 RESID 21 (F): -0.263 0.232 -0.798 -2.211 0.080 0.495 RESID 22 (K): 1.876 0.214 -0.718 -1.093 0.591 0.303 RESID 23 (E): -0.188 0.138 -0.673 -2.403 -0.236 0.252 RESID 24 (L): 0.780 0.359 -0.218 -0.863 0.294 0.057 RESID 25 (L): 1.339 0.319 -0.780 -0.999 0.468 0.531 RESID 26 (K): 2.719 0.254 -0.184 -1.504 0.307 0.178 RESID 27 (E): 2.300 0.073 ----- -1.216 -1.189 0.402 RESID 29 (R): ----- 0.259 -0.116 -2.059 -0.215 ----- RESID 30 (V): 3.641 0.551 ----- -2.359 2.668 -0.115 RESID 31 (P): ----- 0.015 ----- -0.467 -0.105 ----- RESID 32 (S): -1.405 0.251 -0.824 -1.272 0.562 -0.016 RESID 33 (N): -0.511 0.162 -0.414 -0.805 0.354 0.055 RESID 34 (A): 0.773 -0.169 1.175 1.125 -0.623 0.394 RESID 35 (S): -2.417 0.007 -0.381 0.963 -0.990 -0.121 RESID 36 (W): 2.368 -0.131 -1.381 -2.132 -0.732 -0.226 RESID 37 (E): -0.076 -0.286 -0.690 -0.162 -0.001 0.267 RESID 38 (Q): -0.036 -0.104 -0.558 -1.882 1.729 0.220 RESID 39 (A): 0.192 -0.062 -0.364 -0.330 0.181 -0.175 RESID 40 (M): -0.944 -0.006 -0.960 -2.273 -0.640 -0.079 RESID 41 (K): -0.731 -0.018 -1.234 -0.670 0.215 0.036 RESID 42 (M): -0.990 0.164 -1.261 -2.342 -0.161 -0.227 RESID 43 (I): 1.709 0.232 -1.147 -1.069 1.256 0.268 RESID 44 (I): -1.520 0.863 -1.138 -1.912 1.153 0.407 RESID 45 (N): 1.432 0.223 -0.964 -1.855 0.303 0.239 RESID 46 (D): 2.438 0.307 -0.332 -2.226 1.788 0.458 RESID 47 (P): ----- 0.269 -0.357 -1.187 0.151 ----- RESID 48 (R): 2.361 0.035 -0.770 -1.621 0.296 0.453 RESID 49 (Y): -2.671 0.362 -0.303 -2.706 0.838 -0.602 RESID 50 (S): 0.801 0.323 -0.930 -1.150 0.528 0.131 RESID 51 (A): ----- 0.211 -0.609 -0.808 0.261 0.833 RESID 52 (L): -0.976 0.231 -0.384 -1.488 0.157 -0.086 RESID 53 (A): 2.211 0.233 -0.235 -0.581 0.377 0.312 RESID 54 (K): -0.594 0.146 ----- -0.309 -0.485 0.398 RESID 55 (L): 3.002 0.350 2.371 -0.051 1.234 -0.118 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 37 Average Difference: -0.802 +/- 1.660 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 41 Average Difference: -0.159 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 37 Average Difference: 0.559 +/- 0.741 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 41 Average Difference: 1.208 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 41 Average Difference: -0.346 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 38 Average Difference: -0.131 +/- 0.306 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 122.880 0.370 RESID 14 (K): HA 4.180 4.180 4.278 -0.098 RESID 14 (K): C 177.770 177.770 176.891 0.879 RESID 14 (K): CA 57.620 57.620 56.541 1.079 RESID 14 (K): CB 32.580 32.580 32.066 0.514 RESID 14 (K): H 8.480 8.480 8.631 -0.151 RESID 15 (E): N 121.270 121.270 120.207 1.063 RESID 15 (E): HA 4.210 4.210 3.996 0.214 RESID 15 (E): C 177.390 177.390 178.344 -0.954 RESID 15 (E): CA 57.740 57.740 59.363 -1.623 RESID 15 (E): CB 29.960 29.960 29.643 0.317 RESID 15 (E): H 8.330 8.330 7.811 0.519 RESID 16 (E): N 121.480 121.480 119.241 2.239 RESID 16 (E): HA 4.160 4.160 4.075 0.085 RESID 16 (E): C 177.740 177.740 178.461 -0.721 RESID 16 (E): CA 57.740 57.740 59.283 -1.543 RESID 16 (E): CB 29.960 29.960 29.443 0.517 RESID 16 (E): H 8.350 8.350 8.018 0.332 RESID 17 (A): N 124.390 124.390 122.017 2.373 RESID 17 (A): HA 4.190 4.190 4.139 0.051 RESID 17 (A): C 178.580 178.580 179.683 -1.103 RESID 17 (A): CA 53.630 53.630 54.902 -1.272 RESID 17 (A): CB 18.870 18.870 18.239 0.631 RESID 17 (A): H 8.230 8.230 8.241 -0.011 RESID 18 (K): N 119.380 119.380 118.891 0.489 RESID 18 (K): HA 4.010 4.010 3.997 0.013 RESID 18 (K): C 177.960 177.960 179.306 -1.346 RESID 18 (K): CA 58.060 58.060 59.809 -1.749 RESID 18 (K): CB 32.740 32.740 32.313 0.427 RESID 18 (K): H 8.070 8.070 7.668 0.402 RESID 19 (Q): N 120.230 120.230 118.734 1.496 RESID 19 (Q): HA 4.230 4.230 4.104 0.126 RESID 19 (Q): C 176.550 176.550 178.563 -2.013 RESID 19 (Q): CA 57.190 57.190 58.711 -1.521 RESID 19 (Q): CB 28.820 28.820 28.658 0.162 RESID 19 (Q): H 8.140 8.140 7.776 0.364 RESID 20 (A): N 123.740 123.740 123.132 0.608 RESID 20 (A): HA 4.200 4.200 4.142 0.058 RESID 20 (A): C 178.730 178.730 179.114 -0.384 RESID 20 (A): CA 53.820 53.820 54.783 -0.963 RESID 20 (A): CB 18.840 18.840 18.567 0.274 RESID 20 (A): H 8.180 8.180 7.967 0.213 RESID 21 (F): N 118.790 118.790 119.643 -0.853 RESID 21 (F): HA 4.400 4.400 4.149 0.251 RESID 21 (F): C 176.380 176.380 177.114 -0.734 RESID 21 (F): CA 59.120 59.120 61.425 -2.305 RESID 21 (F): CB 39.320 39.320 39.358 -0.038 RESID 21 (F): H 8.180 8.180 8.057 0.123 RESID 22 (K): N 120.470 120.470 119.504 0.966 RESID 22 (K): HA 4.010 4.010 3.838 0.172 RESID 22 (K): C 177.950 177.950 178.436 -0.486 RESID 22 (K): CA 58.720 58.720 59.755 -1.035 RESID 22 (K): CB 32.770 32.770 32.215 0.555 RESID 22 (K): H 7.980 7.980 7.878 0.102 RESID 23 (E): N 120.060 120.060 119.996 0.064 RESID 23 (E): HA 4.180 4.180 4.045 0.135 RESID 23 (E): C 178.170 178.170 178.921 -0.751 RESID 23 (E): CA 56.840 56.840 59.379 -2.539 RESID 23 (E): CB 29.490 29.490 29.540 -0.049 RESID 23 (E): H 8.140 8.140 7.680 0.460 RESID 24 (L): N 122.360 122.360 119.906 2.454 RESID 24 (L): HA 4.400 4.400 3.935 0.465 RESID 24 (L): C 178.260 178.260 179.129 -0.869 RESID 24 (L): CA 56.840 56.840 57.748 -0.908 RESID 24 (L): CB 42.090 42.090 41.751 0.340 RESID 24 (L): H 8.030 8.030 7.774 0.256 RESID 25 (L): N 120.260 120.260 119.249 1.011 RESID 25 (L): HA 4.060 4.060 3.796 0.264 RESID 25 (L): C 177.990 177.990 178.778 -0.788 RESID 25 (L): CA 56.540 56.540 57.683 -1.143 RESID 25 (L): CB 41.920 41.920 41.404 0.516 RESID 25 (L): H 7.990 7.990 7.475 0.515 RESID 26 (K): N 120.680 120.680 119.501 1.179 RESID 26 (K): HA 4.200 4.200 3.943 0.257 RESID 26 (K): C 177.940 177.940 178.443 -0.503 RESID 26 (K): CA 57.610 57.610 59.321 -1.711 RESID 26 (K): CB 32.800 32.800 32.604 0.196 RESID 26 (K): H 7.890 7.890 7.917 -0.027 RESID 27 (E): N 120.470 120.470 117.783 2.687 RESID 27 (E): HA 4.180 4.180 4.173 0.007 RESID 27 (E): CA 57.010 57.010 58.096 -1.086 RESID 27 (E): CB 28.930 28.930 30.079 -1.149 RESID 27 (E): H 8.170 8.170 7.834 0.336 RESID 29 (R): HA 4.250 4.250 4.036 0.214 RESID 29 (R): C 175.920 175.920 176.490 -0.570 RESID 29 (R): CA 55.940 55.940 57.321 -1.381 RESID 29 (R): CB 30.180 30.180 30.247 -0.066 RESID 30 (V): N 121.110 121.110 118.220 2.890 RESID 30 (V): HA 4.330 4.330 3.813 0.517 RESID 30 (V): CA 59.660 59.660 62.140 -2.480 RESID 30 (V): CB 32.780 32.780 30.299 2.482 RESID 30 (V): H 7.990 7.990 8.053 -0.063 RESID 31 (P): HA 4.420 4.420 4.450 -0.030 RESID 31 (P): CA 62.700 62.700 63.318 -0.618 RESID 31 (P): CB 32.390 32.390 32.459 -0.069 RESID 32 (S): N 116.500 116.500 118.563 -2.063 RESID 32 (S): HA 4.310 4.310 4.141 0.169 RESID 32 (S): C 174.600 174.600 175.255 -0.655 RESID 32 (S): CA 59.370 59.370 61.056 -1.687 RESID 32 (S): CB 63.870 63.870 63.182 0.688 RESID 32 (S): H 8.530 8.530 8.674 -0.144 RESID 33 (N): N 119.050 119.050 120.193 -1.143 RESID 33 (N): HA 4.720 4.720 4.619 0.101 RESID 33 (N): C 175.220 175.220 175.908 -0.688 RESID 33 (N): CA 52.950 52.950 53.977 -1.026 RESID 33 (N): CB 38.300 38.300 38.121 0.179 RESID 33 (N): H 8.310 8.310 8.368 -0.058 RESID 34 (A): N 123.610 123.610 122.163 1.447 RESID 34 (A): HA 4.300 4.300 4.318 -0.018 RESID 34 (A): C 178.100 178.100 176.646 1.454 RESID 34 (A): CA 53.020 53.020 52.870 0.150 RESID 34 (A): CB 19.260 19.260 19.607 -0.347 RESID 34 (A): H 7.960 7.960 7.594 0.366 RESID 35 (S): N 116.140 116.140 111.598 4.542 RESID 35 (S): HA 4.490 4.490 4.561 -0.071 RESID 35 (S): C 175.380 175.380 174.324 1.056 RESID 35 (S): CA 58.290 58.290 56.565 1.725 RESID 35 (S): CB 64.100 64.100 65.342 -1.242 RESID 35 (S): H 8.350 8.350 7.855 0.495 RESID 36 (W): N 123.670 123.670 124.407 -0.737 RESID 36 (W): HA 4.310 4.310 4.449 -0.139 RESID 36 (W): C 177.060 177.060 177.279 -0.219 RESID 36 (W): CA 59.190 59.190 60.464 -1.274 RESID 36 (W): CB 28.720 28.720 29.564 -0.844 RESID 36 (W): H 8.570 8.570 9.046 -0.476 RESID 37 (E): N 119.050 119.050 117.756 1.294 RESID 37 (E): HA 3.740 3.740 3.829 -0.089 RESID 37 (E): C 178.570 178.570 178.705 -0.135 RESID 37 (E): CA 59.460 59.460 59.834 -0.374 RESID 37 (E): CB 29.300 29.300 29.300 0.000 RESID 37 (E): H 8.320 8.320 8.664 -0.344 RESID 38 (Q): N 118.900 118.900 119.076 -0.176 RESID 38 (Q): HA 3.980 3.980 4.012 -0.032 RESID 38 (Q): C 177.940 177.940 178.431 -0.491 RESID 38 (Q): CA 56.630 56.630 58.427 -1.797 RESID 38 (Q): CB 30.420 30.420 28.702 1.718 RESID 38 (Q): H 7.790 7.790 7.560 0.230 RESID 39 (A): N 122.810 122.810 122.467 0.343 RESID 39 (A): HA 3.980 3.980 3.983 -0.003 RESID 39 (A): C 179.110 179.110 179.022 0.088 RESID 39 (A): CA 54.560 54.560 54.660 -0.100 RESID 39 (A): CB 18.580 18.580 18.299 0.281 RESID 39 (A): H 8.170 8.170 8.444 -0.274 RESID 40 (M): N 116.270 116.270 117.397 -1.127 RESID 40 (M): HA 4.070 4.070 3.753 0.317 RESID 40 (M): C 177.710 177.710 178.016 -0.306 RESID 40 (M): CA 56.930 56.930 58.618 -1.688 RESID 40 (M): CB 32.000 32.000 32.290 -0.290 RESID 40 (M): H 8.150 8.150 7.889 0.261 RESID 41 (K): N 118.730 118.730 118.519 0.211 RESID 41 (K): HA 3.960 3.960 3.896 0.064 RESID 41 (K): C 177.860 177.860 178.930 -1.070 RESID 41 (K): CA 58.580 58.580 59.217 -0.637 RESID 41 (K): CB 32.440 32.440 32.139 0.301 RESID 41 (K): H 7.620 7.620 7.482 0.138 RESID 42 (M): N 117.330 117.330 118.436 -1.106 RESID 42 (M): HA 4.260 4.260 4.044 0.216 RESID 42 (M): C 177.460 177.460 178.527 -1.067 RESID 42 (M): CA 57.230 57.230 59.340 -2.110 RESID 42 (M): CB 32.850 32.850 32.697 0.153 RESID 42 (M): H 7.680 7.680 7.557 0.123 RESID 43 (I): N 118.210 118.210 115.646 2.564 RESID 43 (I): HA 4.050 4.050 3.695 0.355 RESID 43 (I): C 176.780 176.780 176.615 0.165 RESID 43 (I): CA 62.830 62.830 63.854 -1.024 RESID 43 (I): CB 38.700 38.700 37.275 1.425 RESID 43 (I): H 7.740 7.740 7.265 0.475 RESID 44 (I): N 119.000 119.000 118.638 0.362 RESID 44 (I): HA 4.110 4.110 3.319 0.791 RESID 44 (I): C 175.920 175.920 177.196 -1.276 RESID 44 (I): CA 62.680 62.680 63.952 -1.272 RESID 44 (I): CB 38.910 38.910 37.974 0.936 RESID 44 (I): H 7.770 7.770 7.095 0.675 RESID 45 (N): N 118.210 118.210 116.336 1.874 RESID 45 (N): HA 4.720 4.720 4.522 0.198 RESID 45 (N): C 174.600 174.600 175.683 -1.083 RESID 45 (N): CA 53.230 53.230 54.571 -1.341 RESID 45 (N): CB 39.090 39.090 38.514 0.576 RESID 45 (N): H 7.870 7.870 7.592 0.278 RESID 46 (D): N 123.510 123.510 121.275 2.235 RESID 46 (D): HA 4.930 4.930 4.623 0.307 RESID 46 (D): C 175.630 175.630 176.055 -0.425 RESID 46 (D): CA 51.970 51.970 54.033 -2.063 RESID 46 (D): CB 43.130 43.130 41.513 1.617 RESID 46 (D): H 7.920 7.920 7.409 0.511 RESID 47 (P): HA 4.450 4.450 4.185 0.265 RESID 47 (P): C 178.100 178.100 178.668 -0.568 RESID 47 (P): CA 64.090 64.090 65.221 -1.131 RESID 47 (P): CB 32.040 32.040 31.876 0.164 RESID 48 (R): N 118.490 118.490 117.677 0.813 RESID 48 (R): HA 4.090 4.090 4.119 -0.029 RESID 48 (R): C 177.700 177.700 178.802 -1.102 RESID 48 (R): CA 57.810 57.810 59.079 -1.269 RESID 48 (R): CB 30.160 30.160 29.832 0.328 RESID 48 (R): H 8.780 8.780 8.364 0.416 RESID 49 (Y): N 118.350 118.350 120.794 -2.444 RESID 49 (Y): HA 4.530 4.530 4.254 0.276 RESID 49 (Y): C 176.550 176.550 176.737 -0.187 RESID 49 (Y): CA 58.950 58.950 60.112 -1.162 RESID 49 (Y): CB 38.990 38.990 38.107 0.883 RESID 49 (Y): H 7.900 7.900 8.391 -0.491 RESID 50 (S): N 115.790 115.790 115.839 -0.049 RESID 50 (S): HA 4.230 4.230 3.967 0.263 RESID 50 (S): C 175.570 175.570 176.009 -0.439 RESID 50 (S): CA 60.080 60.080 61.987 -1.907 RESID 50 (S): CB 63.230 63.230 62.883 0.347 RESID 50 (S): H 7.930 7.930 7.938 -0.008 RESID 51 (A): HA 4.230 4.230 3.977 0.253 RESID 51 (A): C 178.570 178.570 179.254 -0.684 RESID 51 (A): CA 53.880 53.880 54.876 -0.996 RESID 51 (A): CB 18.840 18.840 18.347 0.493 RESID 51 (A): H 8.180 8.180 7.542 0.638 RESID 52 (L): N 118.900 118.900 119.005 -0.105 RESID 52 (L): HA 4.170 4.170 3.844 0.326 RESID 52 (L): C 178.140 178.140 178.847 -0.707 RESID 52 (L): CA 56.160 56.160 57.248 -1.088 RESID 52 (L): CB 42.070 42.070 41.478 0.592 RESID 52 (L): H 7.790 7.790 7.479 0.311 RESID 53 (A): N 122.850 122.850 120.652 2.198 RESID 53 (A): HA 4.110 4.110 3.906 0.204 RESID 53 (A): C 178.490 178.490 178.967 -0.477 RESID 53 (A): CA 53.590 53.590 54.139 -0.549 RESID 53 (A): CB 18.840 18.840 18.661 0.179 RESID 53 (A): H 7.990 7.990 7.479 0.511 RESID 54 (K): N 118.370 118.370 117.918 0.452 RESID 54 (K): HA 4.230 4.230 4.069 0.161 RESID 54 (K): CA 56.970 56.970 57.816 -0.846 RESID 54 (K): CB 32.600 32.600 32.827 -0.227 RESID 54 (K): H 7.850 7.850 7.483 0.367 RESID 55 (L): N 121.540 121.540 117.155 4.385 RESID 55 (L): HA 4.280 4.280 3.829 0.451 RESID 55 (L): C 177.790 177.790 174.881 2.909 RESID 55 (L): CA 56.050 56.050 55.792 0.258 RESID 55 (L): CB 42.220 42.220 40.802 1.418 RESID 55 (L): H 7.920 7.920 8.055 -0.135 N HA C CA CB H RESID 15 (E): 1.063 0.214 -0.954 -1.623 0.317 0.519 RESID 16 (E): 2.239 0.085 -0.721 -1.543 0.517 0.332 RESID 17 (A): 2.373 0.051 -1.103 -1.272 0.631 -0.011 RESID 18 (K): 0.489 0.013 -1.346 -1.749 0.427 0.402 RESID 19 (Q): 1.496 0.126 -2.013 -1.521 0.162 0.364 RESID 20 (A): 0.608 0.058 -0.384 -0.963 0.274 0.213 RESID 21 (F): -0.853 0.251 -0.734 -2.305 -0.038 0.123 RESID 22 (K): 0.966 0.172 -0.486 -1.035 0.555 0.102 RESID 23 (E): 0.064 0.135 -0.751 -2.539 -0.049 0.460 RESID 24 (L): 2.454 0.465 -0.869 -0.908 0.340 0.256 RESID 25 (L): 1.011 0.264 -0.788 -1.143 0.516 0.515 RESID 26 (K): 1.179 0.257 -0.503 -1.711 0.196 -0.027 RESID 27 (E): 2.687 0.007 ----- -1.086 -1.149 0.336 RESID 29 (R): ----- 0.214 -0.570 -1.381 -0.066 ----- RESID 30 (V): 2.890 0.517 ----- -2.480 2.482 -0.063 RESID 31 (P): ----- -0.030 ----- -0.618 -0.069 ----- RESID 32 (S): -2.063 0.169 -0.655 -1.687 0.688 -0.144 RESID 33 (N): -1.143 0.101 -0.688 -1.026 0.179 -0.058 RESID 34 (A): 1.447 -0.018 1.454 0.150 -0.347 0.366 RESID 35 (S): 4.542 -0.071 1.056 1.725 -1.242 0.495 RESID 36 (W): -0.737 -0.139 -0.219 -1.274 -0.844 -0.476 RESID 37 (E): 1.294 -0.089 -0.135 -0.374 0.000 -0.344 RESID 38 (Q): -0.176 -0.032 -0.491 -1.797 1.718 0.230 RESID 39 (A): 0.343 -0.003 0.088 -0.100 0.281 -0.274 RESID 40 (M): -1.127 0.317 -0.306 -1.688 -0.290 0.261 RESID 41 (K): 0.211 0.064 -1.070 -0.637 0.301 0.138 RESID 42 (M): -1.106 0.216 -1.067 -2.110 0.153 0.123 RESID 43 (I): 2.564 0.355 0.165 -1.024 1.425 0.475 RESID 44 (I): 0.362 0.791 -1.276 -1.272 0.936 0.675 RESID 45 (N): 1.874 0.198 -1.083 -1.341 0.576 0.278 RESID 46 (D): 2.235 0.307 -0.425 -2.063 1.617 0.511 RESID 47 (P): ----- 0.265 -0.568 -1.131 0.164 ----- RESID 48 (R): 0.813 -0.029 -1.102 -1.269 0.328 0.416 RESID 49 (Y): -2.444 0.276 -0.187 -1.162 0.883 -0.491 RESID 50 (S): -0.049 0.263 -0.439 -1.907 0.347 -0.008 RESID 51 (A): ----- 0.253 -0.684 -0.996 0.493 0.638 RESID 52 (L): -0.105 0.326 -0.707 -1.088 0.592 0.311 RESID 53 (A): 2.198 0.204 -0.477 -0.549 0.179 0.511 RESID 54 (K): 0.452 0.161 ----- -0.846 -0.227 0.367 RESID 55 (L): 4.385 0.451 2.909 0.258 1.418 -0.135 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 37 Average Difference: -0.887 +/- 1.587 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 41 Average Difference: -0.172 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 37 Average Difference: 0.439 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 41 Average Difference: 1.122 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 41 Average Difference: -0.363 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 38 Average Difference: -0.190 +/- 0.302 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 121.780 1.470 RESID 14 (K): HA 4.180 4.180 4.029 0.151 RESID 14 (K): C 177.770 177.770 176.868 0.902 RESID 14 (K): CA 57.620 57.620 56.755 0.865 RESID 14 (K): CB 32.580 32.580 31.069 1.511 RESID 14 (K): H 8.480 8.480 8.691 -0.211 RESID 15 (E): N 121.270 121.270 118.803 2.467 RESID 15 (E): HA 4.210 4.210 3.975 0.235 RESID 15 (E): C 177.390 177.390 177.858 -0.468 RESID 15 (E): CA 57.740 57.740 58.795 -1.055 RESID 15 (E): CB 29.960 29.960 29.766 0.194 RESID 15 (E): H 8.330 8.330 8.398 -0.068 RESID 16 (E): N 121.480 121.480 121.878 -0.398 RESID 16 (E): HA 4.160 4.160 4.100 0.060 RESID 16 (E): C 177.740 177.740 178.610 -0.870 RESID 16 (E): CA 57.740 57.740 59.032 -1.292 RESID 16 (E): CB 29.960 29.960 29.239 0.720 RESID 16 (E): H 8.350 8.350 8.719 -0.368 RESID 17 (A): N 124.390 124.390 122.363 2.027 RESID 17 (A): HA 4.190 4.190 4.161 0.029 RESID 17 (A): C 178.580 178.580 179.573 -0.993 RESID 17 (A): CA 53.630 53.630 54.869 -1.239 RESID 17 (A): CB 18.870 18.870 18.218 0.652 RESID 17 (A): H 8.230 8.230 8.193 0.037 RESID 18 (K): N 119.380 119.380 118.850 0.530 RESID 18 (K): HA 4.010 4.010 3.979 0.031 RESID 18 (K): C 177.960 177.960 179.308 -1.348 RESID 18 (K): CA 58.060 58.060 59.772 -1.712 RESID 18 (K): CB 32.740 32.740 32.291 0.450 RESID 18 (K): H 8.070 8.070 7.597 0.473 RESID 19 (Q): N 120.230 120.230 118.420 1.810 RESID 19 (Q): HA 4.230 4.230 4.077 0.153 RESID 19 (Q): C 176.550 176.550 178.356 -1.806 RESID 19 (Q): CA 57.190 57.190 58.928 -1.738 RESID 19 (Q): CB 28.820 28.820 28.636 0.184 RESID 19 (Q): H 8.140 8.140 7.702 0.438 RESID 20 (A): N 123.740 123.740 122.766 0.974 RESID 20 (A): HA 4.200 4.200 4.110 0.090 RESID 20 (A): C 178.730 178.730 179.350 -0.620 RESID 20 (A): CA 53.820 53.820 54.969 -1.149 RESID 20 (A): CB 18.840 18.840 18.197 0.643 RESID 20 (A): H 8.180 8.180 7.832 0.348 RESID 21 (F): N 118.790 118.790 119.197 -0.407 RESID 21 (F): HA 4.400 4.400 4.137 0.263 RESID 21 (F): C 176.380 176.380 177.257 -0.877 RESID 21 (F): CA 59.120 59.120 61.654 -2.534 RESID 21 (F): CB 39.320 39.320 39.262 0.058 RESID 21 (F): H 8.180 8.180 7.992 0.188 RESID 22 (K): N 120.470 120.470 118.555 1.915 RESID 22 (K): HA 4.010 4.010 3.870 0.140 RESID 22 (K): C 177.950 177.950 179.124 -1.174 RESID 22 (K): CA 58.720 58.720 59.954 -1.234 RESID 22 (K): CB 32.770 32.770 32.215 0.555 RESID 22 (K): H 7.980 7.980 7.655 0.325 RESID 23 (E): N 120.060 120.060 119.531 0.529 RESID 23 (E): HA 4.180 4.180 4.075 0.105 RESID 23 (E): C 178.170 178.170 179.079 -0.909 RESID 23 (E): CA 56.840 56.840 58.855 -2.015 RESID 23 (E): CB 29.490 29.490 29.355 0.135 RESID 23 (E): H 8.140 8.140 7.731 0.409 RESID 24 (L): N 122.360 122.360 120.710 1.650 RESID 24 (L): HA 4.400 4.400 4.003 0.397 RESID 24 (L): C 178.260 178.260 179.245 -0.985 RESID 24 (L): CA 56.840 56.840 57.836 -0.996 RESID 24 (L): CB 42.090 42.090 41.741 0.349 RESID 24 (L): H 8.030 8.030 8.362 -0.332 RESID 25 (L): N 120.260 120.260 117.804 2.456 RESID 25 (L): HA 4.060 4.060 3.768 0.292 RESID 25 (L): C 177.990 177.990 178.120 -0.130 RESID 25 (L): CA 56.540 56.540 57.491 -0.951 RESID 25 (L): CB 41.920 41.920 41.491 0.429 RESID 25 (L): H 7.990 7.990 7.582 0.408 RESID 26 (K): N 120.680 120.680 116.218 4.462 RESID 26 (K): HA 4.200 4.200 3.966 0.234 RESID 26 (K): C 177.940 177.940 178.669 -0.729 RESID 26 (K): CA 57.610 57.610 58.837 -1.227 RESID 26 (K): CB 32.800 32.800 32.640 0.160 RESID 26 (K): H 7.890 7.890 7.448 0.442 RESID 27 (E): N 120.470 120.470 117.535 2.935 RESID 27 (E): HA 4.180 4.180 4.136 0.044 RESID 27 (E): CA 57.010 57.010 58.041 -1.031 RESID 27 (E): CB 28.930 28.930 30.148 -1.218 RESID 27 (E): H 8.170 8.170 7.851 0.320 RESID 29 (R): HA 4.250 4.250 4.199 0.051 RESID 29 (R): C 175.920 175.920 175.824 0.096 RESID 29 (R): CA 55.940 55.940 56.381 -0.441 RESID 29 (R): CB 30.180 30.180 30.867 -0.687 RESID 30 (V): N 121.110 121.110 123.223 -2.113 RESID 30 (V): HA 4.330 4.330 4.327 0.003 RESID 30 (V): CA 59.660 59.660 59.801 -0.141 RESID 30 (V): CB 32.780 32.780 32.914 -0.134 RESID 30 (V): H 7.990 7.990 8.249 -0.259 RESID 31 (P): HA 4.420 4.420 4.408 0.012 RESID 31 (P): CA 62.700 62.700 63.038 -0.338 RESID 31 (P): CB 32.390 32.390 32.361 0.029 RESID 32 (S): N 116.500 116.500 117.789 -1.289 RESID 32 (S): HA 4.310 4.310 4.026 0.284 RESID 32 (S): C 174.600 174.600 175.226 -0.626 RESID 32 (S): CA 59.370 59.370 61.024 -1.654 RESID 32 (S): CB 63.870 63.870 63.196 0.674 RESID 32 (S): H 8.530 8.530 8.577 -0.047 RESID 33 (N): N 119.050 119.050 119.996 -0.946 RESID 33 (N): HA 4.720 4.720 4.604 0.116 RESID 33 (N): C 175.220 175.220 175.400 -0.180 RESID 33 (N): CA 52.950 52.950 53.675 -0.725 RESID 33 (N): CB 38.300 38.300 38.138 0.162 RESID 33 (N): H 8.310 8.310 8.258 0.052 RESID 34 (A): N 123.610 123.610 121.806 1.804 RESID 34 (A): HA 4.300 4.300 4.445 -0.145 RESID 34 (A): C 178.100 178.100 176.566 1.534 RESID 34 (A): CA 53.020 53.020 51.962 1.058 RESID 34 (A): CB 19.260 19.260 20.007 -0.747 RESID 34 (A): H 7.960 7.960 7.473 0.487 RESID 35 (S): N 116.140 116.140 118.192 -2.052 RESID 35 (S): HA 4.490 4.490 4.562 -0.072 RESID 35 (S): C 175.380 175.380 175.394 -0.014 RESID 35 (S): CA 58.290 58.290 56.772 1.518 RESID 35 (S): CB 64.100 64.100 64.770 -0.670 RESID 35 (S): H 8.350 8.350 7.996 0.354 RESID 36 (W): N 123.670 123.670 121.510 2.160 RESID 36 (W): HA 4.310 4.310 4.445 -0.135 RESID 36 (W): C 177.060 177.060 178.773 -1.713 RESID 36 (W): CA 59.190 59.190 61.087 -1.897 RESID 36 (W): CB 28.720 28.720 29.658 -0.938 RESID 36 (W): H 8.570 8.570 8.674 -0.104 RESID 37 (E): N 119.050 119.050 118.762 0.288 RESID 37 (E): HA 3.740 3.740 4.039 -0.299 RESID 37 (E): C 178.570 178.570 179.237 -0.667 RESID 37 (E): CA 59.460 59.460 59.654 -0.194 RESID 37 (E): CB 29.300 29.300 29.339 -0.039 RESID 37 (E): H 8.320 8.320 8.070 0.250 RESID 38 (Q): N 118.900 118.900 118.954 -0.054 RESID 38 (Q): HA 3.980 3.980 4.095 -0.115 RESID 38 (Q): C 177.940 177.940 178.462 -0.522 RESID 38 (Q): CA 56.630 56.630 58.453 -1.823 RESID 38 (Q): CB 30.420 30.420 28.681 1.739 RESID 38 (Q): H 7.790 7.790 7.744 0.046 RESID 39 (A): N 122.810 122.810 123.040 -0.230 RESID 39 (A): HA 3.980 3.980 3.945 0.035 RESID 39 (A): C 179.110 179.110 179.408 -0.298 RESID 39 (A): CA 54.560 54.560 55.178 -0.618 RESID 39 (A): CB 18.580 18.580 18.315 0.265 RESID 39 (A): H 8.170 8.170 8.369 -0.199 RESID 40 (M): N 116.270 116.270 117.296 -1.026 RESID 40 (M): HA 4.070 4.070 4.102 -0.032 RESID 40 (M): C 177.710 177.710 178.418 -0.708 RESID 40 (M): CA 56.930 56.930 59.153 -2.223 RESID 40 (M): CB 32.000 32.000 32.671 -0.671 RESID 40 (M): H 8.150 8.150 8.181 -0.031 RESID 41 (K): N 118.730 118.730 120.398 -1.668 RESID 41 (K): HA 3.960 3.960 3.985 -0.025 RESID 41 (K): C 177.860 177.860 179.113 -1.253 RESID 41 (K): CA 58.580 58.580 59.344 -0.764 RESID 41 (K): CB 32.440 32.440 32.392 0.048 RESID 41 (K): H 7.620 7.620 7.607 0.013 RESID 42 (M): N 117.330 117.330 117.761 -0.431 RESID 42 (M): HA 4.260 4.260 4.152 0.108 RESID 42 (M): C 177.460 177.460 178.765 -1.305 RESID 42 (M): CA 57.230 57.230 58.105 -0.875 RESID 42 (M): CB 32.850 32.850 32.209 0.641 RESID 42 (M): H 7.680 7.680 7.958 -0.278 RESID 43 (I): N 118.210 118.210 115.296 2.914 RESID 43 (I): HA 4.050 4.050 3.798 0.252 RESID 43 (I): C 176.780 176.780 177.887 -1.107 RESID 43 (I): CA 62.830 62.830 63.877 -1.047 RESID 43 (I): CB 38.700 38.700 37.317 1.383 RESID 43 (I): H 7.740 7.740 7.434 0.306 RESID 44 (I): N 119.000 119.000 119.917 -0.917 RESID 44 (I): HA 4.110 4.110 3.258 0.852 RESID 44 (I): C 175.920 175.920 177.241 -1.321 RESID 44 (I): CA 62.680 62.680 64.538 -1.858 RESID 44 (I): CB 38.910 38.910 37.831 1.079 RESID 44 (I): H 7.770 7.770 7.421 0.349 RESID 45 (N): N 118.210 118.210 116.912 1.298 RESID 45 (N): HA 4.720 4.720 4.479 0.241 RESID 45 (N): C 174.600 174.600 175.523 -0.923 RESID 45 (N): CA 53.230 53.230 54.639 -1.409 RESID 45 (N): CB 39.090 39.090 38.730 0.360 RESID 45 (N): H 7.870 7.870 7.648 0.222 RESID 46 (D): N 123.510 123.510 121.594 1.916 RESID 46 (D): HA 4.930 4.930 4.645 0.285 RESID 46 (D): C 175.630 175.630 176.180 -0.550 RESID 46 (D): CA 51.970 51.970 53.112 -1.142 RESID 46 (D): CB 43.130 43.130 41.294 1.837 RESID 46 (D): H 7.920 7.920 7.522 0.398 RESID 47 (P): HA 4.450 4.450 4.181 0.269 RESID 47 (P): C 178.100 178.100 178.422 -0.322 RESID 47 (P): CA 64.090 64.090 65.340 -1.250 RESID 47 (P): CB 32.040 32.040 31.895 0.145 RESID 48 (R): N 118.490 118.490 117.320 1.170 RESID 48 (R): HA 4.090 4.090 4.058 0.032 RESID 48 (R): C 177.700 177.700 178.624 -0.924 RESID 48 (R): CA 57.810 57.810 59.089 -1.279 RESID 48 (R): CB 30.160 30.160 30.022 0.138 RESID 48 (R): H 8.780 8.780 7.923 0.857 RESID 49 (Y): N 118.350 118.350 120.770 -2.420 RESID 49 (Y): HA 4.530 4.530 4.188 0.342 RESID 49 (Y): C 176.550 176.550 177.424 -0.874 RESID 49 (Y): CA 58.950 58.950 61.648 -2.698 RESID 49 (Y): CB 38.990 38.990 38.192 0.798 RESID 49 (Y): H 7.900 7.900 8.628 -0.728 RESID 50 (S): N 115.790 115.790 114.886 0.904 RESID 50 (S): HA 4.230 4.230 3.926 0.304 RESID 50 (S): C 175.570 175.570 176.452 -0.882 RESID 50 (S): CA 60.080 60.080 61.466 -1.386 RESID 50 (S): CB 63.230 63.230 62.620 0.610 RESID 50 (S): H 7.930 7.930 7.834 0.096 RESID 51 (A): HA 4.230 4.230 4.087 0.143 RESID 51 (A): C 178.570 178.570 179.361 -0.791 RESID 51 (A): CA 53.880 53.880 54.737 -0.857 RESID 51 (A): CB 18.840 18.840 18.167 0.673 RESID 51 (A): H 8.180 8.180 7.441 0.739 RESID 52 (L): N 118.900 118.900 119.337 -0.437 RESID 52 (L): HA 4.170 4.170 3.941 0.229 RESID 52 (L): C 178.140 178.140 177.507 0.633 RESID 52 (L): CA 56.160 56.160 57.553 -1.393 RESID 52 (L): CB 42.070 42.070 41.760 0.311 RESID 52 (L): H 7.790 7.790 7.722 0.068 RESID 53 (A): N 122.850 122.850 119.654 3.196 RESID 53 (A): HA 4.110 4.110 3.912 0.198 RESID 53 (A): C 178.490 178.490 178.569 -0.079 RESID 53 (A): CA 53.590 53.590 54.248 -0.658 RESID 53 (A): CB 18.840 18.840 18.794 0.046 RESID 53 (A): H 7.990 7.990 7.498 0.492 RESID 54 (K): N 118.370 118.370 116.813 1.557 RESID 54 (K): HA 4.230 4.230 4.089 0.141 RESID 54 (K): CA 56.970 56.970 57.076 -0.106 RESID 54 (K): CB 32.600 32.600 32.913 -0.313 RESID 54 (K): H 7.850 7.850 7.357 0.493 RESID 55 (L): N 121.540 121.540 120.155 1.385 RESID 55 (L): HA 4.280 4.280 3.986 0.294 RESID 55 (L): C 177.790 177.790 175.217 2.573 RESID 55 (L): CA 56.050 56.050 55.869 0.181 RESID 55 (L): CB 42.220 42.220 41.738 0.482 RESID 55 (L): H 7.920 7.920 7.700 0.220 N HA C CA CB H RESID 15 (E): 2.467 0.235 -0.468 -1.055 0.194 -0.068 RESID 16 (E): -0.398 0.060 -0.870 -1.292 0.720 -0.368 RESID 17 (A): 2.027 0.029 -0.993 -1.239 0.652 0.037 RESID 18 (K): 0.530 0.031 -1.348 -1.712 0.450 0.473 RESID 19 (Q): 1.810 0.153 -1.806 -1.738 0.184 0.438 RESID 20 (A): 0.974 0.090 -0.620 -1.149 0.643 0.348 RESID 21 (F): -0.407 0.263 -0.877 -2.534 0.058 0.188 RESID 22 (K): 1.915 0.140 -1.174 -1.234 0.555 0.325 RESID 23 (E): 0.529 0.105 -0.909 -2.015 0.135 0.409 RESID 24 (L): 1.650 0.397 -0.985 -0.996 0.349 -0.332 RESID 25 (L): 2.456 0.292 -0.130 -0.951 0.429 0.408 RESID 26 (K): 4.462 0.234 -0.729 -1.227 0.160 0.442 RESID 27 (E): 2.935 0.044 ----- -1.031 -1.218 0.320 RESID 29 (R): ----- 0.051 0.096 -0.441 -0.687 ----- RESID 30 (V): -2.113 0.003 ----- -0.141 -0.134 -0.259 RESID 31 (P): ----- 0.012 ----- -0.338 0.029 ----- RESID 32 (S): -1.289 0.284 -0.626 -1.654 0.674 -0.047 RESID 33 (N): -0.946 0.116 -0.180 -0.725 0.162 0.052 RESID 34 (A): 1.804 -0.145 1.534 1.058 -0.747 0.487 RESID 35 (S): -2.052 -0.072 -0.014 1.518 -0.670 0.354 RESID 36 (W): 2.160 -0.135 -1.713 -1.897 -0.938 -0.104 RESID 37 (E): 0.288 -0.299 -0.667 -0.194 -0.039 0.250 RESID 38 (Q): -0.054 -0.115 -0.522 -1.823 1.739 0.046 RESID 39 (A): -0.230 0.035 -0.298 -0.618 0.265 -0.199 RESID 40 (M): -1.026 -0.032 -0.708 -2.223 -0.671 -0.031 RESID 41 (K): -1.668 -0.025 -1.253 -0.764 0.048 0.013 RESID 42 (M): -0.431 0.108 -1.305 -0.875 0.641 -0.278 RESID 43 (I): 2.914 0.252 -1.107 -1.047 1.383 0.306 RESID 44 (I): -0.917 0.852 -1.321 -1.858 1.079 0.349 RESID 45 (N): 1.298 0.241 -0.923 -1.409 0.360 0.222 RESID 46 (D): 1.916 0.285 -0.550 -1.142 1.837 0.398 RESID 47 (P): ----- 0.269 -0.322 -1.250 0.145 ----- RESID 48 (R): 1.170 0.032 -0.924 -1.279 0.138 0.857 RESID 49 (Y): -2.420 0.342 -0.874 -2.698 0.798 -0.728 RESID 50 (S): 0.904 0.304 -0.882 -1.386 0.610 0.096 RESID 51 (A): ----- 0.143 -0.791 -0.857 0.673 0.739 RESID 52 (L): -0.437 0.229 0.633 -1.393 0.311 0.068 RESID 53 (A): 3.196 0.198 -0.079 -0.658 0.046 0.492 RESID 54 (K): 1.557 0.141 ----- -0.106 -0.313 0.493 RESID 55 (L): 1.385 0.294 2.573 0.181 0.482 0.220 DATA CS_STAT_INFO N RMS: 1.795 ppm Count: 37 Average Difference: -0.741 +/- 1.657 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 41 Average Difference: -0.136 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 37 Average Difference: 0.547 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 41 Average Difference: 1.008 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 41 Average Difference: -0.294 +/- 0.668 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 38 Average Difference: -0.163 +/- 0.329 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 122.379 0.871 RESID 14 (K): HA 4.180 4.180 4.471 -0.291 RESID 14 (K): C 177.770 177.770 177.276 0.494 RESID 14 (K): CA 57.620 57.620 56.623 0.997 RESID 14 (K): CB 32.580 32.580 32.288 0.292 RESID 14 (K): H 8.480 8.480 8.538 -0.058 RESID 15 (E): N 121.270 121.270 121.176 0.094 RESID 15 (E): HA 4.210 4.210 4.024 0.186 RESID 15 (E): C 177.390 177.390 177.963 -0.573 RESID 15 (E): CA 57.740 57.740 59.417 -1.677 RESID 15 (E): CB 29.960 29.960 29.334 0.625 RESID 15 (E): H 8.330 8.330 8.688 -0.358 RESID 16 (E): N 121.480 121.480 119.968 1.512 RESID 16 (E): HA 4.160 4.160 4.043 0.117 RESID 16 (E): C 177.740 177.740 177.994 -0.254 RESID 16 (E): CA 57.740 57.740 59.245 -1.505 RESID 16 (E): CB 29.960 29.960 29.493 0.467 RESID 16 (E): H 8.350 8.350 8.266 0.084 RESID 17 (A): N 124.390 124.390 121.346 3.044 RESID 17 (A): HA 4.190 4.190 4.116 0.074 RESID 17 (A): C 178.580 178.580 179.866 -1.286 RESID 17 (A): CA 53.630 53.630 54.931 -1.301 RESID 17 (A): CB 18.870 18.870 18.363 0.507 RESID 17 (A): H 8.230 8.230 8.324 -0.094 RESID 18 (K): N 119.380 119.380 118.599 0.781 RESID 18 (K): HA 4.010 4.010 4.168 -0.158 RESID 18 (K): C 177.960 177.960 179.488 -1.528 RESID 18 (K): CA 58.060 58.060 59.642 -1.581 RESID 18 (K): CB 32.740 32.740 32.380 0.360 RESID 18 (K): H 8.070 8.070 7.654 0.416 RESID 19 (Q): N 120.230 120.230 118.215 2.015 RESID 19 (Q): HA 4.230 4.230 4.118 0.112 RESID 19 (Q): C 176.550 176.550 178.137 -1.587 RESID 19 (Q): CA 57.190 57.190 58.585 -1.395 RESID 19 (Q): CB 28.820 28.820 28.534 0.286 RESID 19 (Q): H 8.140 8.140 8.029 0.111 RESID 20 (A): N 123.740 123.740 122.269 1.471 RESID 20 (A): HA 4.200 4.200 4.057 0.143 RESID 20 (A): C 178.730 178.730 179.551 -0.821 RESID 20 (A): CA 53.820 53.820 54.839 -1.019 RESID 20 (A): CB 18.840 18.840 17.799 1.041 RESID 20 (A): H 8.180 8.180 7.548 0.632 RESID 21 (F): N 118.790 118.790 117.255 1.535 RESID 21 (F): HA 4.400 4.400 4.159 0.241 RESID 21 (F): C 176.380 176.380 177.856 -1.476 RESID 21 (F): CA 59.120 59.120 61.976 -2.856 RESID 21 (F): CB 39.320 39.320 38.732 0.588 RESID 21 (F): H 8.180 8.180 7.724 0.456 RESID 22 (K): N 120.470 120.470 119.455 1.015 RESID 22 (K): HA 4.010 4.010 4.020 -0.010 RESID 22 (K): C 177.950 177.950 179.167 -1.217 RESID 22 (K): CA 58.720 58.720 60.009 -1.289 RESID 22 (K): CB 32.770 32.770 32.127 0.643 RESID 22 (K): H 7.980 7.980 7.501 0.479 RESID 23 (E): N 120.060 120.060 119.258 0.802 RESID 23 (E): HA 4.180 4.180 4.088 0.092 RESID 23 (E): C 178.170 178.170 179.001 -0.831 RESID 23 (E): CA 56.840 56.840 58.922 -2.082 RESID 23 (E): CB 29.490 29.490 29.363 0.127 RESID 23 (E): H 8.140 8.140 8.217 -0.077 RESID 24 (L): N 122.360 122.360 120.492 1.868 RESID 24 (L): HA 4.400 4.400 3.925 0.475 RESID 24 (L): C 178.260 178.260 179.115 -0.855 RESID 24 (L): CA 56.840 56.840 58.056 -1.216 RESID 24 (L): CB 42.090 42.090 41.684 0.405 RESID 24 (L): H 8.030 8.030 7.903 0.127 RESID 25 (L): N 120.260 120.260 118.292 1.968 RESID 25 (L): HA 4.060 4.060 3.971 0.089 RESID 25 (L): C 177.990 177.990 178.327 -0.337 RESID 25 (L): CA 56.540 56.540 57.759 -1.219 RESID 25 (L): CB 41.920 41.920 41.759 0.161 RESID 25 (L): H 7.990 7.990 7.990 -0.000 RESID 26 (K): N 120.680 120.680 116.256 4.424 RESID 26 (K): HA 4.200 4.200 4.050 0.150 RESID 26 (K): C 177.940 177.940 178.610 -0.670 RESID 26 (K): CA 57.610 57.610 58.908 -1.298 RESID 26 (K): CB 32.800 32.800 32.682 0.118 RESID 26 (K): H 7.890 7.890 7.767 0.123 RESID 27 (E): N 120.470 120.470 118.074 2.396 RESID 27 (E): HA 4.180 4.180 4.216 -0.036 RESID 27 (E): CA 57.010 57.010 58.055 -1.045 RESID 27 (E): CB 28.930 28.930 30.178 -1.248 RESID 27 (E): H 8.170 8.170 7.975 0.195 RESID 29 (R): HA 4.250 4.250 4.250 0.000 RESID 29 (R): C 175.920 175.920 175.360 0.560 RESID 29 (R): CA 55.940 55.940 56.289 -0.349 RESID 29 (R): CB 30.180 30.180 30.879 -0.699 RESID 30 (V): N 121.110 121.110 123.174 -2.064 RESID 30 (V): HA 4.330 4.330 4.442 -0.112 RESID 30 (V): CA 59.660 59.660 59.461 0.199 RESID 30 (V): CB 32.780 32.780 31.892 0.888 RESID 30 (V): H 7.990 7.990 8.331 -0.341 RESID 31 (P): HA 4.420 4.420 4.536 -0.116 RESID 31 (P): CA 62.700 62.700 63.083 -0.383 RESID 31 (P): CB 32.390 32.390 32.381 0.009 RESID 32 (S): N 116.500 116.500 118.410 -1.910 RESID 32 (S): HA 4.310 4.310 3.987 0.323 RESID 32 (S): C 174.600 174.600 175.273 -0.673 RESID 32 (S): CA 59.370 59.370 60.911 -1.542 RESID 32 (S): CB 63.870 63.870 63.218 0.652 RESID 32 (S): H 8.530 8.530 8.558 -0.028 RESID 33 (N): N 119.050 119.050 119.818 -0.768 RESID 33 (N): HA 4.720 4.720 4.586 0.134 RESID 33 (N): C 175.220 175.220 175.936 -0.716 RESID 33 (N): CA 52.950 52.950 54.213 -1.263 RESID 33 (N): CB 38.300 38.300 37.947 0.353 RESID 33 (N): H 8.310 8.310 8.229 0.081 RESID 34 (A): N 123.610 123.610 121.491 2.119 RESID 34 (A): HA 4.300 4.300 4.156 0.144 RESID 34 (A): C 178.100 178.100 176.346 1.754 RESID 34 (A): CA 53.020 53.020 52.829 0.191 RESID 34 (A): CB 19.260 19.260 19.625 -0.365 RESID 34 (A): H 7.960 7.960 7.326 0.634 RESID 35 (S): N 116.140 116.140 111.478 4.662 RESID 35 (S): HA 4.490 4.490 4.190 0.300 RESID 35 (S): C 175.380 175.380 174.312 1.068 RESID 35 (S): CA 58.290 58.290 56.985 1.305 RESID 35 (S): CB 64.100 64.100 64.967 -0.867 RESID 35 (S): H 8.350 8.350 7.845 0.505 RESID 36 (W): N 123.670 123.670 123.827 -0.157 RESID 36 (W): HA 4.310 4.310 4.481 -0.171 RESID 36 (W): C 177.060 177.060 178.419 -1.359 RESID 36 (W): CA 59.190 59.190 60.214 -1.024 RESID 36 (W): CB 28.720 28.720 28.980 -0.260 RESID 36 (W): H 8.570 8.570 8.742 -0.172 RESID 37 (E): N 119.050 119.050 118.356 0.694 RESID 37 (E): HA 3.740 3.740 4.040 -0.300 RESID 37 (E): C 178.570 178.570 178.959 -0.389 RESID 37 (E): CA 59.460 59.460 59.882 -0.422 RESID 37 (E): CB 29.300 29.300 29.101 0.199 RESID 37 (E): H 8.320 8.320 8.793 -0.473 RESID 38 (Q): N 118.900 118.900 118.967 -0.067 RESID 38 (Q): HA 3.980 3.980 4.075 -0.095 RESID 38 (Q): C 177.940 177.940 178.496 -0.556 RESID 38 (Q): CA 56.630 56.630 58.467 -1.837 RESID 38 (Q): CB 30.420 30.420 28.696 1.724 RESID 38 (Q): H 7.790 7.790 7.567 0.223 RESID 39 (A): N 122.810 122.810 123.056 -0.246 RESID 39 (A): HA 3.980 3.980 4.104 -0.124 RESID 39 (A): C 179.110 179.110 179.566 -0.456 RESID 39 (A): CA 54.560 54.560 54.956 -0.396 RESID 39 (A): CB 18.580 18.580 18.594 -0.014 RESID 39 (A): H 8.170 8.170 8.299 -0.129 RESID 40 (M): N 116.270 116.270 117.064 -0.794 RESID 40 (M): HA 4.070 4.070 4.115 -0.045 RESID 40 (M): C 177.710 177.710 178.708 -0.998 RESID 40 (M): CA 56.930 56.930 57.752 -0.821 RESID 40 (M): CB 32.000 32.000 31.821 0.179 RESID 40 (M): H 8.150 8.150 8.367 -0.217 RESID 41 (K): N 118.730 118.730 119.004 -0.274 RESID 41 (K): HA 3.960 3.960 3.972 -0.012 RESID 41 (K): C 177.860 177.860 179.171 -1.311 RESID 41 (K): CA 58.580 58.580 59.423 -0.843 RESID 41 (K): CB 32.440 32.440 32.166 0.274 RESID 41 (K): H 7.620 7.620 7.633 -0.013 RESID 42 (M): N 117.330 117.330 118.477 -1.147 RESID 42 (M): HA 4.260 4.260 4.095 0.165 RESID 42 (M): C 177.460 177.460 178.620 -1.160 RESID 42 (M): CA 57.230 57.230 59.412 -2.182 RESID 42 (M): CB 32.850 32.850 32.775 0.075 RESID 42 (M): H 7.680 7.680 7.723 -0.043 RESID 43 (I): N 118.210 118.210 115.883 2.327 RESID 43 (I): HA 4.050 4.050 3.768 0.282 RESID 43 (I): C 176.780 176.780 176.751 0.029 RESID 43 (I): CA 62.830 62.830 63.958 -1.128 RESID 43 (I): CB 38.700 38.700 37.402 1.298 RESID 43 (I): H 7.740 7.740 7.399 0.341 RESID 44 (I): N 119.000 119.000 118.968 0.032 RESID 44 (I): HA 4.110 4.110 3.252 0.858 RESID 44 (I): C 175.920 175.920 177.370 -1.450 RESID 44 (I): CA 62.680 62.680 64.147 -1.467 RESID 44 (I): CB 38.910 38.910 37.960 0.950 RESID 44 (I): H 7.770 7.770 7.238 0.532 RESID 45 (N): N 118.210 118.210 116.023 2.187 RESID 45 (N): HA 4.720 4.720 4.540 0.180 RESID 45 (N): C 174.600 174.600 175.514 -0.914 RESID 45 (N): CA 53.230 53.230 54.649 -1.419 RESID 45 (N): CB 39.090 39.090 38.561 0.529 RESID 45 (N): H 7.870 7.870 7.618 0.252 RESID 46 (D): N 123.510 123.510 121.477 2.033 RESID 46 (D): HA 4.930 4.930 4.633 0.297 RESID 46 (D): C 175.630 175.630 176.349 -0.719 RESID 46 (D): CA 51.970 51.970 53.011 -1.041 RESID 46 (D): CB 43.130 43.130 41.487 1.643 RESID 46 (D): H 7.920 7.920 7.400 0.520 RESID 47 (P): HA 4.450 4.450 4.177 0.273 RESID 47 (P): C 178.100 178.100 178.547 -0.447 RESID 47 (P): CA 64.090 64.090 65.156 -1.066 RESID 47 (P): CB 32.040 32.040 31.974 0.066 RESID 48 (R): N 118.490 118.490 117.355 1.135 RESID 48 (R): HA 4.090 4.090 4.034 0.056 RESID 48 (R): C 177.700 177.700 178.518 -0.818 RESID 48 (R): CA 57.810 57.810 59.352 -1.542 RESID 48 (R): CB 30.160 30.160 30.066 0.094 RESID 48 (R): H 8.780 8.780 8.659 0.121 RESID 49 (Y): N 118.350 118.350 121.013 -2.663 RESID 49 (Y): HA 4.530 4.530 4.148 0.382 RESID 49 (Y): C 176.550 176.550 177.174 -0.624 RESID 49 (Y): CA 58.950 58.950 61.746 -2.796 RESID 49 (Y): CB 38.990 38.990 38.085 0.905 RESID 49 (Y): H 7.900 7.900 8.399 -0.499 RESID 50 (S): N 115.790 115.790 115.129 0.661 RESID 50 (S): HA 4.230 4.230 3.906 0.324 RESID 50 (S): C 175.570 175.570 176.414 -0.844 RESID 50 (S): CA 60.080 60.080 61.545 -1.465 RESID 50 (S): CB 63.230 63.230 62.755 0.475 RESID 50 (S): H 7.930 7.930 7.930 0.000 RESID 51 (A): HA 4.230 4.230 3.984 0.246 RESID 51 (A): C 178.570 178.570 178.977 -0.407 RESID 51 (A): CA 53.880 53.880 54.835 -0.955 RESID 51 (A): CB 18.840 18.840 18.448 0.392 RESID 51 (A): H 8.180 8.180 7.453 0.727 RESID 52 (L): N 118.900 118.900 119.232 -0.332 RESID 52 (L): HA 4.170 4.170 3.870 0.300 RESID 52 (L): C 178.140 178.140 177.535 0.605 RESID 52 (L): CA 56.160 56.160 57.507 -1.347 RESID 52 (L): CB 42.070 42.070 41.741 0.329 RESID 52 (L): H 7.790 7.790 7.724 0.066 RESID 53 (A): N 122.850 122.850 119.791 3.059 RESID 53 (A): HA 4.110 4.110 3.959 0.151 RESID 53 (A): C 178.490 178.490 179.115 -0.625 RESID 53 (A): CA 53.590 53.590 54.034 -0.444 RESID 53 (A): CB 18.840 18.840 18.713 0.127 RESID 53 (A): H 7.990 7.990 7.505 0.485 RESID 54 (K): N 118.370 118.370 116.881 1.489 RESID 54 (K): HA 4.230 4.230 4.066 0.164 RESID 54 (K): CA 56.970 56.970 57.379 -0.409 RESID 54 (K): CB 32.600 32.600 32.826 -0.226 RESID 54 (K): H 7.850 7.850 7.461 0.389 RESID 55 (L): N 121.540 121.540 119.625 1.915 RESID 55 (L): HA 4.280 4.280 3.954 0.326 RESID 55 (L): C 177.790 177.790 176.482 1.308 RESID 55 (L): CA 56.050 56.050 56.020 0.030 RESID 55 (L): CB 42.220 42.220 41.993 0.227 RESID 55 (L): H 7.920 7.920 7.912 0.008 N HA C CA CB H RESID 15 (E): 0.094 0.186 -0.573 -1.677 0.625 -0.358 RESID 16 (E): 1.512 0.117 -0.254 -1.505 0.467 0.084 RESID 17 (A): 3.044 0.074 -1.286 -1.301 0.507 -0.094 RESID 18 (K): 0.781 -0.158 -1.528 -1.581 0.360 0.416 RESID 19 (Q): 2.015 0.112 -1.587 -1.395 0.286 0.111 RESID 20 (A): 1.471 0.143 -0.821 -1.019 1.041 0.632 RESID 21 (F): 1.535 0.241 -1.476 -2.856 0.588 0.456 RESID 22 (K): 1.015 -0.010 -1.217 -1.289 0.643 0.479 RESID 23 (E): 0.802 0.092 -0.831 -2.082 0.127 -0.077 RESID 24 (L): 1.868 0.475 -0.855 -1.216 0.405 0.127 RESID 25 (L): 1.968 0.089 -0.337 -1.219 0.161 -0.000 RESID 26 (K): 4.424 0.150 -0.670 -1.298 0.118 0.123 RESID 27 (E): 2.396 -0.036 ----- -1.045 -1.248 0.195 RESID 29 (R): ----- 0.000 0.560 -0.349 -0.699 ----- RESID 30 (V): -2.064 -0.112 ----- 0.199 0.888 -0.341 RESID 31 (P): ----- -0.116 ----- -0.383 0.009 ----- RESID 32 (S): -1.910 0.323 -0.673 -1.542 0.652 -0.028 RESID 33 (N): -0.768 0.134 -0.716 -1.263 0.353 0.081 RESID 34 (A): 2.119 0.144 1.754 0.191 -0.365 0.634 RESID 35 (S): 4.662 0.300 1.068 1.305 -0.867 0.505 RESID 36 (W): -0.157 -0.171 -1.359 -1.024 -0.260 -0.172 RESID 37 (E): 0.694 -0.300 -0.389 -0.422 0.199 -0.473 RESID 38 (Q): -0.067 -0.095 -0.556 -1.837 1.724 0.223 RESID 39 (A): -0.246 -0.124 -0.456 -0.396 -0.014 -0.129 RESID 40 (M): -0.794 -0.045 -0.998 -0.821 0.179 -0.217 RESID 41 (K): -0.274 -0.012 -1.311 -0.843 0.274 -0.013 RESID 42 (M): -1.147 0.165 -1.160 -2.182 0.075 -0.043 RESID 43 (I): 2.327 0.282 0.029 -1.128 1.298 0.341 RESID 44 (I): 0.032 0.858 -1.450 -1.467 0.950 0.532 RESID 45 (N): 2.187 0.180 -0.914 -1.419 0.529 0.252 RESID 46 (D): 2.033 0.297 -0.719 -1.041 1.643 0.520 RESID 47 (P): ----- 0.273 -0.447 -1.066 0.066 ----- RESID 48 (R): 1.135 0.056 -0.818 -1.542 0.094 0.121 RESID 49 (Y): -2.663 0.382 -0.624 -2.796 0.905 -0.499 RESID 50 (S): 0.661 0.324 -0.844 -1.465 0.475 0.000 RESID 51 (A): ----- 0.246 -0.407 -0.955 0.392 0.727 RESID 52 (L): -0.332 0.300 0.605 -1.347 0.329 0.066 RESID 53 (A): 3.059 0.151 -0.625 -0.444 0.127 0.485 RESID 54 (K): 1.489 0.164 ----- -0.409 -0.226 0.389 RESID 55 (L): 1.915 0.326 1.308 0.030 0.227 0.008 DATA CS_STAT_INFO N RMS: 1.886 ppm Count: 37 Average Difference: -0.965 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 41 Average Difference: -0.125 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 37 Average Difference: 0.543 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 41 Average Difference: 1.046 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.657 ppm Count: 41 Average Difference: -0.325 +/- 0.578 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 38 Average Difference: -0.132 +/- 0.314 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 14 (K): N 123.250 123.250 123.482 -0.232 RESID 14 (K): HA 4.180 4.180 4.529 -0.349 RESID 14 (K): C 177.770 177.770 176.330 1.440 RESID 14 (K): CA 57.620 57.620 55.949 1.671 RESID 14 (K): CB 32.580 32.580 32.302 0.278 RESID 14 (K): H 8.480 8.480 8.570 -0.090 RESID 15 (E): N 121.270 121.270 123.256 -1.986 RESID 15 (E): HA 4.210 4.210 3.986 0.224 RESID 15 (E): C 177.390 177.390 177.915 -0.525 RESID 15 (E): CA 57.740 57.740 59.688 -1.948 RESID 15 (E): CB 29.960 29.960 29.814 0.146 RESID 15 (E): H 8.330 8.330 8.502 -0.172 RESID 16 (E): N 121.480 121.480 119.967 1.513 RESID 16 (E): HA 4.160 4.160 4.077 0.083 RESID 16 (E): C 177.740 177.740 178.621 -0.881 RESID 16 (E): CA 57.740 57.740 59.235 -1.495 RESID 16 (E): CB 29.960 29.960 29.326 0.634 RESID 16 (E): H 8.350 8.350 8.734 -0.384 RESID 17 (A): N 124.390 124.390 122.434 1.956 RESID 17 (A): HA 4.190 4.190 4.148 0.042 RESID 17 (A): C 178.580 178.580 179.576 -0.996 RESID 17 (A): CA 53.630 53.630 54.857 -1.227 RESID 17 (A): CB 18.870 18.870 18.228 0.642 RESID 17 (A): H 8.230 8.230 8.185 0.045 RESID 18 (K): N 119.380 119.380 118.752 0.628 RESID 18 (K): HA 4.010 4.010 3.976 0.034 RESID 18 (K): C 177.960 177.960 178.802 -0.842 RESID 18 (K): CA 58.060 58.060 59.746 -1.686 RESID 18 (K): CB 32.740 32.740 32.298 0.442 RESID 18 (K): H 8.070 8.070 7.650 0.420 RESID 19 (Q): N 120.230 120.230 119.298 0.932 RESID 19 (Q): HA 4.230 4.230 4.095 0.135 RESID 19 (Q): C 176.550 176.550 178.205 -1.655 RESID 19 (Q): CA 57.190 57.190 58.853 -1.663 RESID 19 (Q): CB 28.820 28.820 28.699 0.121 RESID 19 (Q): H 8.140 8.140 7.783 0.357 RESID 20 (A): N 123.740 123.740 122.518 1.222 RESID 20 (A): HA 4.200 4.200 4.087 0.113 RESID 20 (A): C 178.730 178.730 179.271 -0.541 RESID 20 (A): CA 53.820 53.820 54.861 -1.042 RESID 20 (A): CB 18.840 18.840 18.323 0.517 RESID 20 (A): H 8.180 8.180 7.809 0.371 RESID 21 (F): N 118.790 118.790 119.126 -0.336 RESID 21 (F): HA 4.400 4.400 4.133 0.267 RESID 21 (F): C 176.380 176.380 177.263 -0.883 RESID 21 (F): CA 59.120 59.120 61.427 -2.307 RESID 21 (F): CB 39.320 39.320 39.263 0.057 RESID 21 (F): H 8.180 8.180 7.960 0.220 RESID 22 (K): N 120.470 120.470 118.548 1.922 RESID 22 (K): HA 4.010 4.010 3.791 0.219 RESID 22 (K): C 177.950 177.950 178.705 -0.755 RESID 22 (K): CA 58.720 58.720 59.860 -1.140 RESID 22 (K): CB 32.770 32.770 32.178 0.592 RESID 22 (K): H 7.980 7.980 7.840 0.140 RESID 23 (E): N 120.060 120.060 120.202 -0.142 RESID 23 (E): HA 4.180 4.180 4.046 0.134 RESID 23 (E): C 178.170 178.170 178.839 -0.669 RESID 23 (E): CA 56.840 56.840 59.198 -2.358 RESID 23 (E): CB 29.490 29.490 29.727 -0.237 RESID 23 (E): H 8.140 8.140 7.758 0.382 RESID 24 (L): N 122.360 122.360 121.693 0.667 RESID 24 (L): HA 4.400 4.400 4.037 0.363 RESID 24 (L): C 178.260 178.260 178.524 -0.264 RESID 24 (L): CA 56.840 56.840 57.688 -0.848 RESID 24 (L): CB 42.090 42.090 41.795 0.295 RESID 24 (L): H 8.030 8.030 8.017 0.013 RESID 25 (L): N 120.260 120.260 118.926 1.334 RESID 25 (L): HA 4.060 4.060 3.751 0.309 RESID 25 (L): C 177.990 177.990 178.769 -0.779 RESID 25 (L): CA 56.540 56.540 57.548 -1.008 RESID 25 (L): CB 41.920 41.920 41.449 0.471 RESID 25 (L): H 7.990 7.990 7.521 0.469 RESID 26 (K): N 120.680 120.680 117.950 2.730 RESID 26 (K): HA 4.200 4.200 3.950 0.250 RESID 26 (K): C 177.940 177.940 178.125 -0.185 RESID 26 (K): CA 57.610 57.610 59.122 -1.512 RESID 26 (K): CB 32.800 32.800 32.488 0.312 RESID 26 (K): H 7.890 7.890 7.665 0.225 RESID 27 (E): N 120.470 120.470 118.152 2.318 RESID 27 (E): HA 4.180 4.180 4.110 0.070 RESID 27 (E): CA 57.010 57.010 58.211 -1.201 RESID 27 (E): CB 28.930 28.930 30.121 -1.191 RESID 27 (E): H 8.170 8.170 7.728 0.442 RESID 29 (R): HA 4.250 4.250 4.077 0.173 RESID 29 (R): C 175.920 175.920 176.577 -0.657 RESID 29 (R): CA 55.940 55.940 57.415 -1.475 RESID 29 (R): CB 30.180 30.180 30.353 -0.173 RESID 30 (V): N 121.110 121.110 116.807 4.303 RESID 30 (V): HA 4.330 4.330 3.794 0.536 RESID 30 (V): CA 59.660 59.660 61.797 -2.138 RESID 30 (V): CB 32.780 32.780 30.052 2.728 RESID 30 (V): H 7.990 7.990 8.149 -0.159 RESID 31 (P): HA 4.420 4.420 4.354 0.066 RESID 31 (P): CA 62.700 62.700 63.491 -0.791 RESID 31 (P): CB 32.390 32.390 32.224 0.166 RESID 32 (S): N 116.500 116.500 117.957 -1.457 RESID 32 (S): HA 4.310 4.310 4.156 0.154 RESID 32 (S): C 174.600 174.600 174.591 0.009 RESID 32 (S): CA 59.370 59.370 58.603 0.767 RESID 32 (S): CB 63.870 63.870 64.213 -0.343 RESID 32 (S): H 8.530 8.530 7.977 0.553 RESID 33 (N): N 119.050 119.050 116.835 2.215 RESID 33 (N): HA 4.720 4.720 4.392 0.328 RESID 33 (N): C 175.220 175.220 174.032 1.188 RESID 33 (N): CA 52.950 52.950 53.388 -0.438 RESID 33 (N): CB 38.300 38.300 37.667 0.633 RESID 33 (N): H 8.310 8.310 8.741 -0.431 RESID 34 (A): N 123.610 123.610 122.729 0.881 RESID 34 (A): HA 4.300 4.300 4.334 -0.034 RESID 34 (A): C 178.100 178.100 176.623 1.477 RESID 34 (A): CA 53.020 53.020 52.677 0.343 RESID 34 (A): CB 19.260 19.260 20.251 -0.991 RESID 34 (A): H 7.960 7.960 8.012 -0.052 RESID 35 (S): N 116.140 116.140 112.697 3.443 RESID 35 (S): HA 4.490 4.490 4.573 -0.083 RESID 35 (S): C 175.380 175.380 173.917 1.463 RESID 35 (S): CA 58.290 58.290 57.051 1.239 RESID 35 (S): CB 64.100 64.100 63.990 0.110 RESID 35 (S): H 8.350 8.350 7.801 0.549 RESID 36 (W): N 123.670 123.670 128.521 -4.851 RESID 36 (W): HA 4.310 4.310 4.368 -0.058 RESID 36 (W): C 177.060 177.060 177.677 -0.617 RESID 36 (W): CA 59.190 59.190 60.264 -1.074 RESID 36 (W): CB 28.720 28.720 29.721 -1.001 RESID 36 (W): H 8.570 8.570 8.979 -0.409 RESID 37 (E): N 119.050 119.050 119.408 -0.358 RESID 37 (E): HA 3.740 3.740 3.970 -0.230 RESID 37 (E): C 178.570 178.570 178.696 -0.126 RESID 37 (E): CA 59.460 59.460 59.483 -0.023 RESID 37 (E): CB 29.300 29.300 29.284 0.016 RESID 37 (E): H 8.320 8.320 8.494 -0.174 RESID 38 (Q): N 118.900 118.900 118.802 0.098 RESID 38 (Q): HA 3.980 3.980 4.066 -0.086 RESID 38 (Q): C 177.940 177.940 178.528 -0.588 RESID 38 (Q): CA 56.630 56.630 58.371 -1.741 RESID 38 (Q): CB 30.420 30.420 28.736 1.684 RESID 38 (Q): H 7.790 7.790 7.557 0.233 RESID 39 (A): N 122.810 122.810 122.541 0.269 RESID 39 (A): HA 3.980 3.980 4.070 -0.090 RESID 39 (A): C 179.110 179.110 179.558 -0.448 RESID 39 (A): CA 54.560 54.560 54.847 -0.287 RESID 39 (A): CB 18.580 18.580 18.447 0.133 RESID 39 (A): H 8.170 8.170 8.038 0.132 RESID 40 (M): N 116.270 116.270 117.475 -1.205 RESID 40 (M): HA 4.070 4.070 4.159 -0.089 RESID 40 (M): C 177.710 177.710 178.462 -0.752 RESID 40 (M): CA 56.930 56.930 59.271 -2.341 RESID 40 (M): CB 32.000 32.000 32.665 -0.665 RESID 40 (M): H 8.150 8.150 8.466 -0.316 RESID 41 (K): N 118.730 118.730 120.325 -1.595 RESID 41 (K): HA 3.960 3.960 3.969 -0.009 RESID 41 (K): C 177.860 177.860 178.965 -1.105 RESID 41 (K): CA 58.580 58.580 59.321 -0.741 RESID 41 (K): CB 32.440 32.440 32.306 0.134 RESID 41 (K): H 7.620 7.620 7.594 0.026 RESID 42 (M): N 117.330 117.330 117.984 -0.654 RESID 42 (M): HA 4.260 4.260 4.101 0.159 RESID 42 (M): C 177.460 177.460 179.039 -1.579 RESID 42 (M): CA 57.230 57.230 59.193 -1.963 RESID 42 (M): CB 32.850 32.850 32.864 -0.014 RESID 42 (M): H 7.680 7.680 7.802 -0.122 RESID 43 (I): N 118.210 118.210 116.320 1.890 RESID 43 (I): HA 4.050 4.050 3.824 0.226 RESID 43 (I): C 176.780 176.780 177.240 -0.460 RESID 43 (I): CA 62.830 62.830 64.153 -1.323 RESID 43 (I): CB 38.700 38.700 37.493 1.207 RESID 43 (I): H 7.740 7.740 7.552 0.188 RESID 44 (I): N 119.000 119.000 119.300 -0.300 RESID 44 (I): HA 4.110 4.110 3.072 1.038 RESID 44 (I): C 175.920 175.920 176.970 -1.050 RESID 44 (I): CA 62.680 62.680 64.481 -1.802 RESID 44 (I): CB 38.910 38.910 37.581 1.329 RESID 44 (I): H 7.770 7.770 7.430 0.340 RESID 45 (N): N 118.210 118.210 116.955 1.255 RESID 45 (N): HA 4.720 4.720 4.430 0.290 RESID 45 (N): C 174.600 174.600 175.411 -0.811 RESID 45 (N): CA 53.230 53.230 55.024 -1.794 RESID 45 (N): CB 39.090 39.090 39.176 -0.086 RESID 45 (N): H 7.870 7.870 7.606 0.264 RESID 46 (D): N 123.510 123.510 122.023 1.487 RESID 46 (D): HA 4.930 4.930 4.651 0.279 RESID 46 (D): C 175.630 175.630 175.819 -0.189 RESID 46 (D): CA 51.970 51.970 54.841 -2.871 RESID 46 (D): CB 43.130 43.130 41.525 1.605 RESID 46 (D): H 7.920 7.920 7.498 0.422 RESID 47 (P): HA 4.450 4.450 4.208 0.242 RESID 47 (P): C 178.100 178.100 178.274 -0.174 RESID 47 (P): CA 64.090 64.090 65.227 -1.137 RESID 47 (P): CB 32.040 32.040 31.866 0.173 RESID 48 (R): N 118.490 118.490 117.513 0.977 RESID 48 (R): HA 4.090 4.090 4.046 0.044 RESID 48 (R): C 177.700 177.700 178.558 -0.858 RESID 48 (R): CA 57.810 57.810 59.327 -1.517 RESID 48 (R): CB 30.160 30.160 29.916 0.244 RESID 48 (R): H 8.780 8.780 8.214 0.566 RESID 49 (Y): N 118.350 118.350 120.938 -2.588 RESID 49 (Y): HA 4.530 4.530 4.170 0.360 RESID 49 (Y): C 176.550 176.550 177.225 -0.675 RESID 49 (Y): CA 58.950 58.950 62.101 -3.151 RESID 49 (Y): CB 38.990 38.990 38.244 0.746 RESID 49 (Y): H 7.900 7.900 8.715 -0.815 RESID 50 (S): N 115.790 115.790 115.427 0.363 RESID 50 (S): HA 4.230 4.230 3.971 0.259 RESID 50 (S): C 175.570 175.570 176.405 -0.835 RESID 50 (S): CA 60.080 60.080 62.273 -2.193 RESID 50 (S): CB 63.230 63.230 62.662 0.568 RESID 50 (S): H 7.930 7.930 7.883 0.047 RESID 51 (A): HA 4.230 4.230 4.108 0.122 RESID 51 (A): C 178.570 178.570 179.358 -0.788 RESID 51 (A): CA 53.880 53.880 54.626 -0.746 RESID 51 (A): CB 18.840 18.840 18.555 0.285 RESID 51 (A): H 8.180 8.180 7.444 0.736 RESID 52 (L): N 118.900 118.900 119.182 -0.282 RESID 52 (L): HA 4.170 4.170 3.896 0.274 RESID 52 (L): C 178.140 178.140 178.983 -0.843 RESID 52 (L): CA 56.160 56.160 57.502 -1.342 RESID 52 (L): CB 42.070 42.070 41.664 0.406 RESID 52 (L): H 7.790 7.790 8.127 -0.337 RESID 53 (A): N 122.850 122.850 121.063 1.787 RESID 53 (A): HA 4.110 4.110 3.964 0.146 RESID 53 (A): C 178.490 178.490 178.756 -0.266 RESID 53 (A): CA 53.590 53.590 54.371 -0.781 RESID 53 (A): CB 18.840 18.840 18.776 0.064 RESID 53 (A): H 7.990 7.990 7.672 0.318 RESID 54 (K): N 118.370 118.370 116.773 1.597 RESID 54 (K): HA 4.230 4.230 4.255 -0.025 RESID 54 (K): CA 56.970 56.970 56.400 0.570 RESID 54 (K): CB 32.600 32.600 33.035 -0.435 RESID 54 (K): H 7.850 7.850 7.462 0.388 RESID 55 (L): N 121.540 121.540 117.923 3.617 RESID 55 (L): HA 4.280 4.280 3.866 0.414 RESID 55 (L): C 177.790 177.790 175.146 2.644 RESID 55 (L): CA 56.050 56.050 55.876 0.174 RESID 55 (L): CB 42.220 42.220 40.864 1.356 RESID 55 (L): H 7.920 7.920 8.049 -0.129 N HA C CA CB H RESID 15 (E): -1.986 0.224 -0.525 -1.948 0.146 -0.172 RESID 16 (E): 1.513 0.083 -0.881 -1.495 0.634 -0.384 RESID 17 (A): 1.956 0.042 -0.996 -1.227 0.642 0.045 RESID 18 (K): 0.628 0.034 -0.842 -1.686 0.442 0.420 RESID 19 (Q): 0.932 0.135 -1.655 -1.663 0.121 0.357 RESID 20 (A): 1.222 0.113 -0.541 -1.042 0.517 0.371 RESID 21 (F): -0.336 0.267 -0.883 -2.307 0.057 0.220 RESID 22 (K): 1.922 0.219 -0.755 -1.140 0.592 0.140 RESID 23 (E): -0.142 0.134 -0.669 -2.358 -0.237 0.382 RESID 24 (L): 0.667 0.363 -0.264 -0.848 0.295 0.013 RESID 25 (L): 1.334 0.309 -0.779 -1.008 0.471 0.469 RESID 26 (K): 2.730 0.250 -0.185 -1.512 0.312 0.225 RESID 27 (E): 2.318 0.070 ----- -1.201 -1.191 0.442 RESID 29 (R): ----- 0.173 -0.657 -1.475 -0.173 ----- RESID 30 (V): 4.303 0.536 ----- -2.138 2.728 -0.159 RESID 31 (P): ----- 0.066 ----- -0.791 0.166 ----- RESID 32 (S): -1.457 0.154 0.009 0.767 -0.343 0.553 RESID 33 (N): 2.215 0.328 1.188 -0.438 0.633 -0.431 RESID 34 (A): 0.881 -0.034 1.477 0.343 -0.991 -0.052 RESID 35 (S): 3.443 -0.083 1.463 1.239 0.110 0.549 RESID 36 (W): -4.851 -0.058 -0.617 -1.074 -1.001 -0.409 RESID 37 (E): -0.358 -0.230 -0.126 -0.023 0.016 -0.174 RESID 38 (Q): 0.098 -0.086 -0.588 -1.741 1.684 0.233 RESID 39 (A): 0.269 -0.090 -0.448 -0.287 0.133 0.132 RESID 40 (M): -1.205 -0.089 -0.752 -2.341 -0.665 -0.316 RESID 41 (K): -1.595 -0.009 -1.105 -0.741 0.134 0.026 RESID 42 (M): -0.654 0.159 -1.579 -1.963 -0.014 -0.122 RESID 43 (I): 1.890 0.226 -0.460 -1.323 1.207 0.188 RESID 44 (I): -0.300 1.038 -1.050 -1.802 1.329 0.340 RESID 45 (N): 1.255 0.290 -0.811 -1.794 -0.086 0.264 RESID 46 (D): 1.487 0.279 -0.189 -2.871 1.605 0.422 RESID 47 (P): ----- 0.242 -0.174 -1.137 0.173 ----- RESID 48 (R): 0.977 0.044 -0.858 -1.517 0.244 0.566 RESID 49 (Y): -2.588 0.360 -0.675 -3.151 0.746 -0.815 RESID 50 (S): 0.363 0.259 -0.835 -2.193 0.568 0.047 RESID 51 (A): ----- 0.122 -0.788 -0.746 0.285 0.736 RESID 52 (L): -0.282 0.274 -0.843 -1.342 0.406 -0.337 RESID 53 (A): 1.787 0.146 -0.266 -0.781 0.064 0.318 RESID 54 (K): 1.597 -0.025 ----- 0.570 -0.435 0.388 RESID 55 (L): 3.617 0.414 2.644 0.174 1.356 -0.129 DATA CS_STAT_INFO N RMS: 1.890 ppm Count: 37 Average Difference: -0.633 +/- 1.806 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 41 Average Difference: -0.154 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 37 Average Difference: 0.367 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 41 Average Difference: 1.130 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 41 Average Difference: -0.316 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 38 Average Difference: -0.112 +/- 0.343 ppm