For BMRB entry 17968: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.538 -1.228 RESID 2 (F): HA 4.620 4.620 4.890 -0.270 RESID 2 (F): CA 57.330 57.330 58.291 -0.961 RESID 2 (F): CB 39.430 39.430 40.159 -0.729 RESID 2 (F): H 8.370 8.370 8.752 -0.382 RESID 3 (Q): N 123.510 123.510 121.871 1.639 RESID 3 (Q): HA 4.190 4.190 4.487 -0.297 RESID 3 (Q): CA 56.030 56.030 53.780 2.250 RESID 3 (Q): CB 29.930 29.930 30.443 -0.513 RESID 3 (Q): H 8.250 8.250 7.764 0.486 RESID 4 (D): N 125.010 125.010 120.099 4.911 RESID 4 (D): HA 4.840 4.840 4.572 0.269 RESID 4 (D): CA 52.030 52.030 53.885 -1.855 RESID 4 (D): CB 41.730 41.730 41.286 0.444 RESID 4 (D): H 8.410 8.410 8.411 -0.001 RESID 5 (P): HA 4.120 4.120 4.450 -0.330 RESID 5 (P): CA 64.130 64.130 63.394 0.736 RESID 5 (P): CB 32.330 32.330 32.018 0.312 RESID 6 (Q): N 119.710 119.710 118.447 1.263 RESID 6 (Q): HA 4.150 4.150 4.225 -0.075 RESID 6 (Q): CA 56.630 56.630 55.810 0.820 RESID 6 (Q): CB 29.330 29.330 28.604 0.726 RESID 6 (Q): H 8.430 8.430 7.535 0.895 RESID 7 (E): N 122.110 122.110 121.733 0.377 RESID 7 (E): HA 4.180 4.180 4.396 -0.216 RESID 7 (E): CA 56.130 56.130 54.640 1.490 RESID 7 (E): CB 30.530 30.530 31.119 -0.589 RESID 7 (E): H 7.940 7.940 9.397 -1.457 RESID 8 (R): N 123.410 123.410 117.174 6.236 RESID 8 (R): HA 4.410 4.410 4.458 -0.048 RESID 8 (R): CA 54.130 54.130 55.967 -1.837 RESID 8 (R): CB 29.330 29.330 27.962 1.368 RESID 8 (R): H 7.670 7.670 8.273 -0.603 RESID 9 (P): HA 4.340 4.340 4.537 -0.197 RESID 9 (P): CA 63.530 63.530 62.695 0.835 RESID 9 (P): CB 32.630 32.630 32.408 0.222 RESID 10 (R): N 123.810 123.810 120.803 3.007 RESID 10 (R): HA 4.660 4.660 4.562 0.098 RESID 10 (R): CA 56.830 56.830 56.483 0.347 RESID 10 (R): CB 32.530 32.530 30.565 1.965 RESID 10 (R): H 8.700 8.700 8.818 -0.118 RESID 11 (K): N 118.310 118.310 117.584 0.726 RESID 11 (K): HA 5.050 5.050 4.716 0.334 RESID 11 (K): CA 53.230 53.230 53.930 -0.700 RESID 11 (K): CB 35.630 35.630 34.383 1.247 RESID 11 (K): H 7.810 7.810 7.617 0.193 RESID 12 (L): N 124.810 124.810 127.323 -2.513 RESID 12 (L): HA 4.150 4.150 4.263 -0.113 RESID 12 (L): CA 59.630 59.630 59.793 -0.163 RESID 12 (L): CB 40.530 40.530 39.923 0.607 RESID 12 (L): H 10.210 10.210 9.169 1.041 RESID 13 (P): HA 4.170 4.170 4.168 0.002 RESID 13 (P): CA 67.330 67.330 66.032 1.298 RESID 13 (P): CB 30.530 30.530 30.996 -0.466 RESID 14 (Q): N 117.710 117.710 117.074 0.636 RESID 14 (Q): HA 4.160 4.160 4.179 -0.019 RESID 14 (Q): CA 59.130 59.130 58.910 0.220 RESID 14 (Q): CB 28.630 28.630 28.356 0.274 RESID 14 (Q): H 7.100 7.100 8.335 -1.235 RESID 15 (L): N 124.610 124.610 122.248 2.362 RESID 15 (L): HA 4.000 4.000 4.148 -0.148 RESID 15 (L): CA 58.630 58.630 58.162 0.468 RESID 15 (L): CB 42.030 42.030 41.702 0.328 RESID 15 (L): H 8.020 8.020 8.300 -0.280 RESID 16 (C): N 117.210 117.210 116.415 0.795 RESID 16 (C): HA 3.730 3.730 4.133 -0.403 RESID 16 (C): CA 64.830 64.830 63.081 1.750 RESID 16 (C): CB 26.230 26.230 26.204 0.026 RESID 16 (C): H 8.410 8.410 8.010 0.400 RESID 17 (T): N 117.710 117.710 117.541 0.169 RESID 17 (T): HA 3.990 3.990 4.124 -0.134 RESID 17 (T): CA 66.830 66.830 67.013 -0.183 RESID 17 (T): CB 68.830 68.830 68.535 0.295 RESID 17 (T): H 7.670 7.670 7.748 -0.078 RESID 18 (E): N 125.410 125.410 121.230 4.180 RESID 18 (E): HA 4.060 4.060 4.207 -0.147 RESID 18 (E): CA 59.830 59.830 59.178 0.652 RESID 18 (E): CB 29.630 29.630 29.527 0.103 RESID 18 (E): H 7.980 7.980 8.061 -0.081 RESID 19 (L): N 118.810 118.810 117.592 1.218 RESID 19 (L): HA 4.290 4.290 4.525 -0.235 RESID 19 (L): CA 54.930 54.930 54.941 -0.011 RESID 19 (L): CB 42.230 42.230 42.571 -0.341 RESID 19 (L): H 7.990 7.990 7.616 0.374 RESID 20 (Q): N 118.310 118.310 116.566 1.744 RESID 20 (Q): HA 3.940 3.940 4.120 -0.180 RESID 20 (Q): CA 56.630 56.630 57.156 -0.526 RESID 20 (Q): CB 26.130 26.130 25.851 0.279 RESID 20 (Q): H 7.850 7.850 7.729 0.121 RESID 21 (T): N 115.810 115.810 113.125 2.685 RESID 21 (T): HA 4.920 4.920 4.695 0.225 RESID 21 (T): CA 58.730 58.730 60.121 -1.391 RESID 21 (T): CB 70.330 70.330 70.792 -0.462 RESID 21 (T): H 8.210 8.210 8.540 -0.330 RESID 22 (T): N 112.810 112.810 112.645 0.165 RESID 22 (T): HA 4.860 4.860 4.772 0.088 RESID 22 (T): CA 59.830 59.830 59.812 0.018 RESID 22 (T): CB 74.030 74.030 71.257 2.773 RESID 22 (T): H 8.620 8.620 8.014 0.606 RESID 23 (I): N 124.310 124.310 119.415 4.895 RESID 23 (I): HA 3.660 3.660 3.840 -0.180 RESID 23 (I): CA 62.730 62.730 63.245 -0.515 RESID 23 (I): CB 38.230 38.230 37.797 0.433 RESID 23 (I): H 9.020 9.020 8.595 0.425 RESID 24 (H): N 119.210 119.210 114.667 4.543 RESID 24 (H): HA 4.380 4.380 4.977 -0.597 RESID 24 (H): CA 56.430 56.430 57.799 -1.369 RESID 24 (H): CB 30.730 30.730 29.689 1.041 RESID 24 (H): H 6.870 6.870 8.034 -1.164 RESID 25 (D): N 116.510 116.510 119.042 -2.532 RESID 25 (D): HA 4.750 4.750 4.708 0.042 RESID 25 (D): CA 54.430 54.430 54.398 0.032 RESID 25 (D): CB 44.330 44.330 43.124 1.206 RESID 25 (D): H 7.220 7.220 7.670 -0.450 RESID 26 (I): N 123.310 123.310 122.499 0.811 RESID 26 (I): HA 3.900 3.900 3.958 -0.058 RESID 26 (I): CA 63.130 63.130 62.339 0.791 RESID 26 (I): CB 37.930 37.930 38.451 -0.521 RESID 26 (I): H 7.690 7.690 7.729 -0.039 RESID 27 (I): N 130.910 130.910 128.276 2.634 RESID 27 (I): HA 4.360 4.360 4.189 0.171 RESID 27 (I): CA 58.830 58.830 58.968 -0.138 RESID 27 (I): CB 37.730 37.730 37.747 -0.017 RESID 27 (I): H 8.230 8.230 8.112 0.118 RESID 28 (L): N 129.310 129.310 127.852 1.458 RESID 28 (L): HA 4.650 4.650 4.444 0.206 RESID 28 (L): CA 52.530 52.530 53.757 -1.227 RESID 28 (L): CB 48.330 48.330 43.903 4.427 RESID 28 (L): H 8.450 8.450 8.537 -0.087 RESID 29 (E): N 121.810 121.810 117.789 4.021 RESID 29 (E): HA 4.660 4.660 4.969 -0.309 RESID 29 (E): CA 53.730 53.730 54.190 -0.459 RESID 29 (E): CB 32.930 32.930 32.680 0.250 RESID 29 (E): H 8.820 8.820 8.384 0.436 RESID 30 (C): N 125.510 125.510 121.778 3.732 RESID 30 (C): HA 4.030 4.030 5.509 -1.479 RESID 30 (C): CA 58.230 58.230 59.080 -0.850 RESID 30 (C): CB 31.830 31.830 28.324 3.506 RESID 30 (C): H 8.240 8.240 8.863 -0.623 RESID 31 (V): N 132.310 132.310 126.673 5.637 RESID 31 (V): HA 3.080 3.080 3.400 -0.320 RESID 31 (V): CA 64.330 64.330 64.383 -0.053 RESID 31 (V): CB 31.630 31.630 32.021 -0.391 RESID 31 (V): H 8.880 8.880 8.184 0.696 RESID 32 (Y): N 124.210 124.210 116.395 7.815 RESID 32 (Y): HA 4.450 4.450 4.490 -0.040 RESID 32 (Y): CA 61.030 61.030 61.155 -0.125 RESID 32 (Y): CB 40.030 40.030 38.974 1.056 RESID 32 (Y): H 8.620 8.620 7.521 1.099 RESID 33 (C): N 119.810 119.810 112.107 7.703 RESID 33 (C): HA 4.800 4.800 4.713 0.087 RESID 33 (C): CA 59.330 59.330 57.628 1.702 RESID 33 (C): CB 32.230 32.230 27.636 4.594 RESID 33 (C): H 8.090 8.090 7.849 0.241 RESID 34 (K): N 119.810 119.810 117.277 2.533 RESID 34 (K): HA 4.160 4.160 4.205 -0.045 RESID 34 (K): CA 57.830 57.830 57.247 0.583 RESID 34 (K): CB 29.230 29.230 30.241 -1.011 RESID 34 (K): H 7.870 7.870 8.307 -0.437 RESID 35 (Q): N 120.610 120.610 118.225 2.385 RESID 35 (Q): HA 4.370 4.370 4.449 -0.079 RESID 35 (Q): CA 55.430 55.430 55.040 0.390 RESID 35 (Q): CB 29.730 29.730 29.993 -0.263 RESID 35 (Q): H 8.250 8.250 8.037 0.213 RESID 36 (Q): N 123.610 123.610 120.917 2.693 RESID 36 (Q): HA 4.360 4.360 4.268 0.092 RESID 36 (Q): CA 56.830 56.830 56.170 0.660 RESID 36 (Q): CB 29.430 29.430 29.033 0.397 RESID 36 (Q): H 8.630 8.630 8.531 0.099 RESID 37 (L): N 131.410 131.410 126.098 5.312 RESID 37 (L): HA 4.100 4.100 4.284 -0.184 RESID 37 (L): CA 57.230 57.230 54.390 2.840 RESID 37 (L): CB 42.130 42.130 42.435 -0.305 RESID 37 (L): H 8.830 8.830 8.613 0.217 RESID 38 (L): N 126.410 126.410 124.861 1.549 RESID 38 (L): HA 4.290 4.290 4.190 0.100 RESID 38 (L): CA 54.330 54.330 54.898 -0.568 RESID 38 (L): CB 42.930 42.930 42.964 -0.034 RESID 38 (L): H 9.780 9.780 8.589 1.191 RESID 39 (R): N 126.610 126.610 125.333 1.277 RESID 39 (R): HA 3.450 3.450 3.610 -0.160 RESID 39 (R): CA 57.930 57.930 59.186 -1.256 RESID 39 (R): CB 27.030 27.030 29.474 -2.444 RESID 39 (R): H 8.880 8.880 8.661 0.219 RESID 40 (R): N 116.410 116.410 118.530 -2.120 RESID 40 (R): HA 4.000 4.000 3.941 0.059 RESID 40 (R): CA 58.530 58.530 58.770 -0.240 RESID 40 (R): CB 32.830 32.830 29.721 3.109 RESID 40 (R): H 8.590 8.590 8.398 0.192 RESID 41 (E): N 117.710 117.710 116.464 1.246 RESID 41 (E): HA 4.260 4.260 4.238 0.022 RESID 41 (E): CA 58.930 58.930 57.632 1.298 RESID 41 (E): CB 30.530 30.530 29.602 0.928 RESID 41 (E): H 6.800 6.800 7.705 -0.905 RESID 42 (V): N 124.710 124.710 121.422 3.288 RESID 42 (V): HA 3.180 3.180 3.538 -0.358 RESID 42 (V): CA 67.530 67.530 66.119 1.411 RESID 42 (V): CB 31.330 31.330 31.384 -0.054 RESID 42 (V): H 7.760 7.760 7.803 -0.043 RESID 43 (Y): N 118.310 118.310 118.123 0.187 RESID 43 (Y): HA 4.190 4.190 4.273 -0.083 RESID 43 (Y): CA 59.130 59.130 58.406 0.724 RESID 43 (Y): CB 38.730 38.730 36.595 2.135 RESID 43 (Y): H 7.600 7.600 7.352 0.248 RESID 44 (D): N 120.910 120.910 120.458 0.452 RESID 44 (D): HA 4.710 4.710 4.544 0.166 RESID 44 (D): CA 58.030 58.030 56.956 1.074 RESID 44 (D): CB 40.830 40.830 40.404 0.426 RESID 44 (D): H 8.660 8.660 7.891 0.769 RESID 45 (F): N 125.310 125.310 119.665 5.645 RESID 45 (F): HA 3.930 3.930 4.253 -0.323 RESID 45 (F): CA 62.630 62.630 61.730 0.900 RESID 45 (F): CB 39.030 39.030 39.221 -0.191 RESID 45 (F): H 8.250 8.250 7.945 0.305 RESID 46 (A): N 119.710 119.710 120.675 -0.965 RESID 46 (A): HA 4.500 4.500 4.239 0.261 RESID 46 (A): CA 54.130 54.130 53.585 0.545 RESID 46 (A): CB 18.730 18.730 18.686 0.044 RESID 46 (A): H 7.790 7.790 7.452 0.338 RESID 47 (F): N 123.210 123.210 118.936 4.274 RESID 47 (F): HA 4.550 4.550 4.323 0.227 RESID 47 (F): CA 60.530 60.530 61.218 -0.688 RESID 47 (F): CB 39.030 39.030 39.857 -0.827 RESID 47 (F): H 9.040 9.040 8.128 0.912 RESID 48 (R): N 119.810 119.810 117.967 1.843 RESID 48 (R): HA 4.050 4.050 4.484 -0.434 RESID 48 (R): CA 57.130 57.130 54.664 2.466 RESID 48 (R): CB 31.030 31.030 31.511 -0.481 RESID 48 (R): H 8.100 8.100 8.006 0.094 RESID 49 (D): N 120.910 120.910 120.538 0.372 RESID 49 (D): HA 4.450 4.450 4.623 -0.173 RESID 49 (D): CA 54.530 54.530 54.222 0.308 RESID 49 (D): CB 39.930 39.930 40.373 -0.443 RESID 49 (D): H 8.010 8.010 8.558 -0.548 RESID 50 (L): N 118.510 118.510 125.020 -6.510 RESID 50 (L): HA 4.170 4.170 4.464 -0.294 RESID 50 (L): CA 54.230 54.230 53.932 0.298 RESID 50 (L): CB 41.230 41.230 44.836 -3.606 RESID 50 (L): H 6.720 6.720 7.668 -0.948 RESID 51 (C): N 117.410 117.410 118.586 -1.176 RESID 51 (C): HA 4.910 4.910 4.769 0.141 RESID 51 (C): CA 58.730 58.730 56.150 2.580 RESID 51 (C): CB 28.730 28.730 30.091 -1.361 RESID 51 (C): H 8.030 8.030 8.191 -0.161 RESID 52 (I): N 125.110 125.110 122.742 2.368 RESID 52 (I): HA 3.990 3.990 4.376 -0.386 RESID 52 (I): CA 59.930 59.930 61.983 -2.053 RESID 52 (I): CB 37.730 37.730 38.156 -0.425 RESID 52 (I): H 8.450 8.450 8.495 -0.045 RESID 53 (V): N 127.010 127.010 128.670 -1.660 RESID 53 (V): HA 4.350 4.350 4.233 0.117 RESID 53 (V): CA 60.630 60.630 61.823 -1.193 RESID 53 (V): CB 34.230 34.230 32.490 1.740 RESID 53 (V): H 8.120 8.120 8.273 -0.153 RESID 54 (Y): N 125.010 125.010 128.733 -3.723 RESID 54 (Y): HA 5.380 5.380 5.070 0.310 RESID 54 (Y): CA 57.430 57.430 57.884 -0.454 RESID 54 (Y): CB 41.030 41.030 38.823 2.207 RESID 54 (Y): H 8.710 8.710 8.870 -0.160 RESID 55 (R): N 123.810 123.810 126.476 -2.666 RESID 55 (R): HA 4.630 4.630 4.272 0.358 RESID 55 (R): CA 55.330 55.330 55.538 -0.208 RESID 55 (R): CB 32.830 32.830 30.113 2.717 RESID 55 (R): H 8.860 8.860 8.329 0.531 RESID 56 (D): N 129.110 129.110 125.995 3.115 RESID 56 (D): HA 4.300 4.300 4.291 0.009 RESID 56 (D): CA 55.730 55.730 56.266 -0.536 RESID 56 (D): CB 40.130 40.130 40.200 -0.070 RESID 56 (D): H 9.630 9.630 8.851 0.779 RESID 57 (G): N 104.510 104.510 106.970 -2.460 RESID 57 (G): CA 45.630 45.630 45.347 0.283 RESID 57 (G): H 8.710 8.710 8.537 0.173 RESID 58 (N): N 122.110 122.110 118.832 3.278 RESID 58 (N): HA 5.380 5.380 5.208 0.172 RESID 58 (N): CA 50.330 50.330 51.133 -0.803 RESID 58 (N): CB 40.430 40.430 41.995 -1.565 RESID 58 (N): H 8.130 8.130 8.002 0.128 RESID 59 (P): HA 3.770 3.770 3.464 0.306 RESID 59 (P): CA 62.030 62.030 62.601 -0.571 RESID 59 (P): CB 33.430 33.430 31.088 2.342 RESID 60 (Y): N 119.910 119.910 123.958 -4.048 RESID 60 (Y): HA 4.350 4.350 4.671 -0.321 RESID 60 (Y): CA 58.130 58.130 56.814 1.316 RESID 60 (Y): CB 43.430 43.430 42.834 0.596 RESID 60 (Y): H 8.580 8.580 8.380 0.200 RESID 61 (A): N 123.710 123.710 119.630 4.080 RESID 61 (A): HA 4.380 4.380 4.695 -0.315 RESID 61 (A): CA 49.330 49.330 49.245 0.085 RESID 61 (A): CB 20.230 20.230 21.898 -1.668 RESID 61 (A): H 7.980 7.980 8.960 -0.980 RESID 62 (V): N 120.610 120.610 119.290 1.320 RESID 62 (V): HA 5.480 5.480 4.358 1.122 RESID 62 (V): CA 61.330 61.330 61.529 -0.199 RESID 62 (V): CB 36.230 36.230 32.529 3.701 RESID 62 (V): H 6.330 6.330 8.585 -2.255 RESID 63 (C): N 130.310 130.310 125.125 5.185 RESID 63 (C): HA 4.560 4.560 4.582 -0.022 RESID 63 (C): CA 58.430 58.430 57.323 1.107 RESID 63 (C): CB 31.030 31.030 28.868 2.162 RESID 63 (C): H 9.420 9.420 8.699 0.721 RESID 64 (D): N 121.110 121.110 120.640 0.470 RESID 64 (D): HA 4.410 4.410 4.300 0.110 RESID 64 (D): CA 58.430 58.430 57.191 1.239 RESID 64 (D): CB 42.530 42.530 41.104 1.426 RESID 64 (D): H 9.040 9.040 8.812 0.228 RESID 65 (K): N 121.910 121.910 118.758 3.152 RESID 65 (K): HA 3.990 3.990 4.106 -0.116 RESID 65 (K): CA 60.130 60.130 58.889 1.241 RESID 65 (K): CB 32.830 32.830 32.352 0.478 RESID 65 (K): H 8.330 8.330 8.000 0.330 RESID 66 (C): N 125.510 125.510 118.993 6.517 RESID 66 (C): HA 4.110 4.110 4.079 0.031 RESID 66 (C): CA 63.730 63.730 61.017 2.713 RESID 66 (C): CB 30.630 30.630 25.889 4.741 RESID 66 (C): H 8.690 8.690 7.645 1.045 RESID 67 (L): N 125.110 125.110 121.298 3.812 RESID 67 (L): HA 4.030 4.030 4.068 -0.038 RESID 67 (L): CA 58.630 58.630 58.038 0.592 RESID 67 (L): CB 42.230 42.230 42.081 0.149 RESID 67 (L): H 8.460 8.460 8.164 0.296 RESID 68 (K): N 119.210 119.210 116.999 2.211 RESID 68 (K): HA 3.980 3.980 4.121 -0.141 RESID 68 (K): CA 59.030 59.030 58.190 0.840 RESID 68 (K): CB 32.230 32.230 31.979 0.251 RESID 68 (K): H 7.830 7.830 7.594 0.236 RESID 69 (F): N 121.710 121.710 118.478 3.232 RESID 69 (F): HA 4.270 4.270 4.253 0.017 RESID 69 (F): CA 60.130 60.130 59.659 0.471 RESID 69 (F): CB 39.430 39.430 39.240 0.190 RESID 69 (F): H 7.810 7.810 7.604 0.206 N HA C CA CB H RESID 3 (Q): 1.639 -0.297 ----- 2.250 -0.513 0.486 RESID 4 (D): 4.911 0.269 ----- -1.855 0.444 -0.001 RESID 5 (P): ----- -0.330 ----- 0.736 0.312 ----- RESID 6 (Q): 1.263 -0.075 ----- 0.820 0.726 0.895 RESID 7 (E): 0.377 -0.216 ----- 1.490 -0.589 -1.457 RESID 8 (R): 6.236 -0.048 ----- -1.837 1.368 -0.603 RESID 9 (P): ----- -0.197 ----- 0.835 0.222 ----- RESID 10 (R): 3.007 0.098 ----- 0.347 1.965 -0.118 RESID 11 (K): 0.726 0.334 ----- -0.700 1.247 0.193 RESID 12 (L): -2.513 -0.113 ----- -0.163 0.607 1.041 RESID 13 (P): ----- 0.002 ----- 1.298 -0.466 ----- RESID 14 (Q): 0.636 -0.019 ----- 0.220 0.274 -1.235 RESID 15 (L): 2.362 -0.148 ----- 0.468 0.328 -0.280 RESID 16 (C): 0.795 -0.403 ----- 1.750 0.026 0.400 RESID 17 (T): 0.169 -0.134 ----- -0.183 0.295 -0.078 RESID 18 (E): 4.180 -0.147 ----- 0.652 0.103 -0.081 RESID 19 (L): 1.218 -0.235 ----- -0.011 -0.341 0.374 RESID 20 (Q): 1.744 -0.180 ----- -0.526 0.279 0.121 RESID 21 (T): 2.685 0.225 ----- -1.391 -0.462 -0.330 RESID 22 (T): 0.165 0.088 ----- 0.018 2.773 0.606 RESID 23 (I): 4.895 -0.180 ----- -0.515 0.433 0.425 RESID 24 (H): 4.543 -0.597 ----- -1.369 1.041 -1.164 RESID 25 (D): -2.532 0.042 ----- 0.032 1.206 -0.450 RESID 26 (I): 0.811 -0.058 ----- 0.791 -0.521 -0.039 RESID 27 (I): 2.634 0.171 ----- -0.138 -0.017 0.118 RESID 28 (L): 1.458 0.206 ----- -1.227 4.427 -0.087 RESID 29 (E): 4.021 -0.309 ----- -0.459 0.250 0.436 RESID 30 (C): 3.732 -1.479 ----- -0.850 3.506 -0.623 RESID 31 (V): 5.637 -0.320 ----- -0.053 -0.391 0.696 RESID 32 (Y): 7.815 -0.040 ----- -0.125 1.056 1.099 RESID 33 (C): 7.703 0.087 ----- 1.702 4.594 0.241 RESID 34 (K): 2.533 -0.045 ----- 0.583 -1.011 -0.437 RESID 35 (Q): 2.385 -0.079 ----- 0.390 -0.263 0.213 RESID 36 (Q): 2.693 0.092 ----- 0.660 0.397 0.099 RESID 37 (L): 5.312 -0.184 ----- 2.840 -0.305 0.217 RESID 38 (L): 1.549 0.100 ----- -0.568 -0.034 1.191 RESID 39 (R): 1.277 -0.160 ----- -1.256 -2.444 0.219 RESID 40 (R): -2.120 0.059 ----- -0.240 3.109 0.192 RESID 41 (E): 1.246 0.022 ----- 1.298 0.928 -0.905 RESID 42 (V): 3.288 -0.358 ----- 1.411 -0.054 -0.043 RESID 43 (Y): 0.187 -0.083 ----- 0.724 2.135 0.248 RESID 44 (D): 0.452 0.166 ----- 1.074 0.426 0.769 RESID 45 (F): 5.645 -0.323 ----- 0.900 -0.191 0.305 RESID 46 (A): -0.965 0.261 ----- 0.545 0.044 0.338 RESID 47 (F): 4.274 0.227 ----- -0.688 -0.827 0.912 RESID 48 (R): 1.843 -0.434 ----- 2.466 -0.481 0.094 RESID 49 (D): 0.372 -0.173 ----- 0.308 -0.443 -0.548 RESID 50 (L): -6.510 -0.294 ----- 0.298 -3.606 -0.948 RESID 51 (C): -1.176 0.141 ----- 2.580 -1.361 -0.161 RESID 52 (I): 2.368 -0.386 ----- -2.053 -0.425 -0.045 RESID 53 (V): -1.660 0.117 ----- -1.193 1.740 -0.153 RESID 54 (Y): -3.723 0.310 ----- -0.454 2.207 -0.160 RESID 55 (R): -2.666 0.358 ----- -0.208 2.717 0.531 RESID 56 (D): 3.115 0.009 ----- -0.536 -0.070 0.779 RESID 57 (G): -2.460 ----- ----- 0.283 ----- 0.173 RESID 58 (N): 3.278 0.172 ----- -0.803 -1.565 0.128 RESID 59 (P): ----- 0.306 ----- -0.571 2.342 ----- RESID 60 (Y): -4.048 -0.321 ----- 1.316 0.596 0.200 RESID 61 (A): 4.080 -0.315 ----- 0.085 -1.668 -0.980 RESID 62 (V): 1.320 1.122 ----- -0.199 3.701 -2.255 RESID 63 (C): 5.185 -0.022 ----- 1.107 2.162 0.721 RESID 64 (D): 0.470 0.110 ----- 1.239 1.426 0.228 RESID 65 (K): 3.152 -0.116 ----- 1.241 0.478 0.330 RESID 66 (C): 6.517 0.031 ----- 2.713 4.741 1.045 RESID 67 (L): 3.812 -0.038 ----- 0.592 0.149 0.296 RESID 68 (K): 2.211 -0.141 ----- 0.840 0.251 0.236 RESID 69 (F): 3.232 0.017 ----- 0.471 0.190 0.206 DATA CS_STAT_INFO N RMS: 3.379 ppm Count: 64 Average Difference: -1.806 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 69 Average Difference: 0.070 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 68 Average Difference: -0.268 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.657 ppm Count: 67 Average Difference: -0.574 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 64 Average Difference: -0.051 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.394 -1.084 RESID 2 (F): HA 4.620 4.620 4.664 -0.044 RESID 2 (F): CA 57.330 57.330 58.432 -1.103 RESID 2 (F): CB 39.430 39.430 40.259 -0.829 RESID 2 (F): H 8.370 8.370 8.488 -0.118 RESID 3 (Q): N 123.510 123.510 123.618 -0.108 RESID 3 (Q): HA 4.190 4.190 4.503 -0.313 RESID 3 (Q): CA 56.030 56.030 54.506 1.524 RESID 3 (Q): CB 29.930 29.930 30.018 -0.088 RESID 3 (Q): H 8.250 8.250 8.016 0.234 RESID 4 (D): N 125.010 125.010 117.690 7.320 RESID 4 (D): HA 4.840 4.840 4.968 -0.128 RESID 4 (D): CA 52.030 52.030 51.749 0.280 RESID 4 (D): CB 41.730 41.730 42.422 -0.692 RESID 4 (D): H 8.410 8.410 8.236 0.174 RESID 5 (P): HA 4.120 4.120 4.642 -0.522 RESID 5 (P): CA 64.130 64.130 63.500 0.630 RESID 5 (P): CB 32.330 32.330 32.367 -0.037 RESID 6 (Q): N 119.710 119.710 114.363 5.347 RESID 6 (Q): HA 4.150 4.150 4.016 0.134 RESID 6 (Q): CA 56.630 56.630 56.910 -0.280 RESID 6 (Q): CB 29.330 29.330 27.897 1.433 RESID 6 (Q): H 8.430 8.430 8.376 0.054 RESID 7 (E): N 122.110 122.110 117.026 5.084 RESID 7 (E): HA 4.180 4.180 3.820 0.360 RESID 7 (E): CA 56.130 56.130 58.237 -2.107 RESID 7 (E): CB 30.530 30.530 29.047 1.483 RESID 7 (E): H 7.940 7.940 8.720 -0.780 RESID 8 (R): N 123.410 123.410 116.403 7.007 RESID 8 (R): HA 4.410 4.410 4.142 0.268 RESID 8 (R): CA 54.130 54.130 55.525 -1.395 RESID 8 (R): CB 29.330 29.330 28.367 0.963 RESID 8 (R): H 7.670 7.670 8.207 -0.537 RESID 9 (P): HA 4.340 4.340 4.415 -0.075 RESID 9 (P): CA 63.530 63.530 63.137 0.393 RESID 9 (P): CB 32.630 32.630 32.645 -0.015 RESID 10 (R): N 123.810 123.810 121.421 2.389 RESID 10 (R): HA 4.660 4.660 4.563 0.097 RESID 10 (R): CA 56.830 56.830 55.098 1.732 RESID 10 (R): CB 32.530 32.530 30.060 2.470 RESID 10 (R): H 8.700 8.700 8.786 -0.086 RESID 11 (K): N 118.310 118.310 119.083 -0.773 RESID 11 (K): HA 5.050 5.050 4.747 0.303 RESID 11 (K): CA 53.230 53.230 53.702 -0.472 RESID 11 (K): CB 35.630 35.630 33.931 1.699 RESID 11 (K): H 7.810 7.810 7.542 0.268 RESID 12 (L): N 124.810 124.810 128.161 -3.351 RESID 12 (L): HA 4.150 4.150 4.270 -0.120 RESID 12 (L): CA 59.630 59.630 59.623 0.007 RESID 12 (L): CB 40.530 40.530 39.848 0.682 RESID 12 (L): H 10.210 10.210 9.274 0.936 RESID 13 (P): HA 4.170 4.170 4.205 -0.035 RESID 13 (P): CA 67.330 67.330 65.600 1.730 RESID 13 (P): CB 30.530 30.530 30.985 -0.455 RESID 14 (Q): N 117.710 117.710 115.950 1.760 RESID 14 (Q): HA 4.160 4.160 4.276 -0.116 RESID 14 (Q): CA 59.130 59.130 56.696 2.434 RESID 14 (Q): CB 28.630 28.630 28.291 0.339 RESID 14 (Q): H 7.100 7.100 7.682 -0.582 RESID 15 (L): N 124.610 124.610 122.959 1.651 RESID 15 (L): HA 4.000 4.000 4.184 -0.183 RESID 15 (L): CA 58.630 58.630 57.700 0.930 RESID 15 (L): CB 42.030 42.030 41.692 0.338 RESID 15 (L): H 8.020 8.020 8.133 -0.113 RESID 16 (C): N 117.210 117.210 116.245 0.965 RESID 16 (C): HA 3.730 3.730 4.077 -0.347 RESID 16 (C): CA 64.830 64.830 63.476 1.354 RESID 16 (C): CB 26.230 26.230 26.129 0.101 RESID 16 (C): H 8.410 8.410 8.159 0.251 RESID 17 (T): N 117.710 117.710 114.720 2.990 RESID 17 (T): HA 3.990 3.990 4.087 -0.097 RESID 17 (T): CA 66.830 66.830 66.005 0.825 RESID 17 (T): CB 68.830 68.830 68.431 0.399 RESID 17 (T): H 7.670 7.670 7.578 0.092 RESID 18 (E): N 125.410 125.410 121.181 4.229 RESID 18 (E): HA 4.060 4.060 4.222 -0.162 RESID 18 (E): CA 59.830 59.830 58.702 1.128 RESID 18 (E): CB 29.630 29.630 29.468 0.162 RESID 18 (E): H 7.980 7.980 7.549 0.431 RESID 19 (L): N 118.810 118.810 117.745 1.065 RESID 19 (L): HA 4.290 4.290 4.262 0.028 RESID 19 (L): CA 54.930 54.930 55.058 -0.128 RESID 19 (L): CB 42.230 42.230 42.190 0.040 RESID 19 (L): H 7.990 7.990 7.756 0.234 RESID 20 (Q): N 118.310 118.310 116.328 1.982 RESID 20 (Q): HA 3.940 3.940 4.009 -0.069 RESID 20 (Q): CA 56.630 56.630 56.955 -0.325 RESID 20 (Q): CB 26.130 26.130 26.246 -0.116 RESID 20 (Q): H 7.850 7.850 7.452 0.398 RESID 21 (T): N 115.810 115.810 113.273 2.537 RESID 21 (T): HA 4.920 4.920 4.759 0.161 RESID 21 (T): CA 58.730 58.730 60.905 -2.175 RESID 21 (T): CB 70.330 70.330 70.298 0.032 RESID 21 (T): H 8.210 8.210 8.452 -0.242 RESID 22 (T): N 112.810 112.810 112.474 0.336 RESID 22 (T): HA 4.860 4.860 4.799 0.061 RESID 22 (T): CA 59.830 59.830 60.462 -0.632 RESID 22 (T): CB 74.030 74.030 70.397 3.633 RESID 22 (T): H 8.620 8.620 8.083 0.537 RESID 23 (I): N 124.310 124.310 117.819 6.491 RESID 23 (I): HA 3.660 3.660 3.898 -0.238 RESID 23 (I): CA 62.730 62.730 62.715 0.014 RESID 23 (I): CB 38.230 38.230 37.588 0.642 RESID 23 (I): H 9.020 9.020 8.365 0.655 RESID 24 (H): N 119.210 119.210 112.984 6.226 RESID 24 (H): HA 4.380 4.380 4.747 -0.367 RESID 24 (H): CA 56.430 56.430 56.350 0.080 RESID 24 (H): CB 30.730 30.730 30.579 0.151 RESID 24 (H): H 6.870 6.870 7.446 -0.576 RESID 25 (D): N 116.510 116.510 118.494 -1.984 RESID 25 (D): HA 4.750 4.750 4.720 0.030 RESID 25 (D): CA 54.430 54.430 53.889 0.541 RESID 25 (D): CB 44.330 44.330 43.333 0.997 RESID 25 (D): H 7.220 7.220 7.647 -0.427 RESID 26 (I): N 123.310 123.310 120.647 2.663 RESID 26 (I): HA 3.900 3.900 4.122 -0.222 RESID 26 (I): CA 63.130 63.130 61.883 1.247 RESID 26 (I): CB 37.930 37.930 38.471 -0.541 RESID 26 (I): H 7.690 7.690 7.629 0.061 RESID 27 (I): N 130.910 130.910 130.403 0.507 RESID 27 (I): HA 4.360 4.360 4.105 0.255 RESID 27 (I): CA 58.830 58.830 59.260 -0.430 RESID 27 (I): CB 37.730 37.730 35.562 2.168 RESID 27 (I): H 8.230 8.230 8.321 -0.091 RESID 28 (L): N 129.310 129.310 128.617 0.693 RESID 28 (L): HA 4.650 4.650 4.497 0.153 RESID 28 (L): CA 52.530 52.530 53.286 -0.756 RESID 28 (L): CB 48.330 48.330 45.006 3.324 RESID 28 (L): H 8.450 8.450 7.925 0.525 RESID 29 (E): N 121.810 121.810 120.602 1.208 RESID 29 (E): HA 4.660 4.660 5.110 -0.450 RESID 29 (E): CA 53.730 53.730 53.361 0.369 RESID 29 (E): CB 32.930 32.930 31.659 1.271 RESID 29 (E): H 8.820 8.820 8.345 0.475 RESID 30 (C): N 125.510 125.510 121.965 3.545 RESID 30 (C): HA 4.030 4.030 5.105 -1.075 RESID 30 (C): CA 58.230 58.230 59.193 -0.963 RESID 30 (C): CB 31.830 31.830 28.123 3.707 RESID 30 (C): H 8.240 8.240 8.783 -0.543 RESID 31 (V): N 132.310 132.310 126.886 5.424 RESID 31 (V): HA 3.080 3.080 3.303 -0.223 RESID 31 (V): CA 64.330 64.330 65.632 -1.302 RESID 31 (V): CB 31.630 31.630 31.961 -0.331 RESID 31 (V): H 8.880 8.880 8.687 0.193 RESID 32 (Y): N 124.210 124.210 116.533 7.677 RESID 32 (Y): HA 4.450 4.450 4.447 0.003 RESID 32 (Y): CA 61.030 61.030 60.451 0.579 RESID 32 (Y): CB 40.030 40.030 39.255 0.775 RESID 32 (Y): H 8.620 8.620 7.440 1.180 RESID 33 (C): N 119.810 119.810 115.741 4.069 RESID 33 (C): HA 4.800 4.800 4.378 0.422 RESID 33 (C): CA 59.330 59.330 59.212 0.118 RESID 33 (C): CB 32.230 32.230 27.738 4.492 RESID 33 (C): H 8.090 8.090 7.732 0.358 RESID 34 (K): N 119.810 119.810 115.945 3.865 RESID 34 (K): HA 4.160 4.160 4.234 -0.074 RESID 34 (K): CA 57.830 57.830 57.187 0.643 RESID 34 (K): CB 29.230 29.230 30.652 -1.422 RESID 34 (K): H 7.870 7.870 7.806 0.064 RESID 35 (Q): N 120.610 120.610 115.359 5.251 RESID 35 (Q): HA 4.370 4.370 4.481 -0.111 RESID 35 (Q): CA 55.430 55.430 54.995 0.435 RESID 35 (Q): CB 29.730 29.730 29.897 -0.167 RESID 35 (Q): H 8.250 8.250 7.850 0.400 RESID 36 (Q): N 123.610 123.610 121.529 2.081 RESID 36 (Q): HA 4.360 4.360 4.375 -0.015 RESID 36 (Q): CA 56.830 56.830 56.112 0.718 RESID 36 (Q): CB 29.430 29.430 28.950 0.480 RESID 36 (Q): H 8.630 8.630 8.484 0.146 RESID 37 (L): N 131.410 131.410 127.193 4.217 RESID 37 (L): HA 4.100 4.100 4.245 -0.145 RESID 37 (L): CA 57.230 57.230 55.186 2.044 RESID 37 (L): CB 42.130 42.130 42.585 -0.455 RESID 37 (L): H 8.830 8.830 8.678 0.152 RESID 38 (L): N 126.410 126.410 122.101 4.309 RESID 38 (L): HA 4.290 4.290 4.388 -0.098 RESID 38 (L): CA 54.330 54.330 54.361 -0.030 RESID 38 (L): CB 42.930 42.930 42.553 0.377 RESID 38 (L): H 9.780 9.780 8.288 1.492 RESID 39 (R): N 126.610 126.610 120.531 6.079 RESID 39 (R): HA 3.450 3.450 3.710 -0.260 RESID 39 (R): CA 57.930 57.930 58.639 -0.709 RESID 39 (R): CB 27.030 27.030 29.657 -2.627 RESID 39 (R): H 8.880 8.880 8.656 0.224 RESID 40 (R): N 116.410 116.410 119.962 -3.552 RESID 40 (R): HA 4.000 4.000 3.988 0.012 RESID 40 (R): CA 58.530 58.530 59.298 -0.769 RESID 40 (R): CB 32.830 32.830 29.847 2.983 RESID 40 (R): H 8.590 8.590 8.440 0.150 RESID 41 (E): N 117.710 117.710 118.800 -1.090 RESID 41 (E): HA 4.260 4.260 4.188 0.072 RESID 41 (E): CA 58.930 58.930 58.922 0.008 RESID 41 (E): CB 30.530 30.530 28.884 1.646 RESID 41 (E): H 6.800 6.800 7.718 -0.918 RESID 42 (V): N 124.710 124.710 120.393 4.317 RESID 42 (V): HA 3.180 3.180 3.713 -0.533 RESID 42 (V): CA 67.530 67.530 66.105 1.425 RESID 42 (V): CB 31.330 31.330 30.636 0.695 RESID 42 (V): H 7.760 7.760 8.022 -0.262 RESID 43 (Y): N 118.310 118.310 119.432 -1.122 RESID 43 (Y): HA 4.190 4.190 4.211 -0.021 RESID 43 (Y): CA 59.130 59.130 59.301 -0.171 RESID 43 (Y): CB 38.730 38.730 37.039 1.691 RESID 43 (Y): H 7.600 7.600 7.572 0.028 RESID 44 (D): N 120.910 120.910 120.145 0.765 RESID 44 (D): HA 4.710 4.710 4.443 0.267 RESID 44 (D): CA 58.030 58.030 57.675 0.355 RESID 44 (D): CB 40.830 40.830 40.702 0.128 RESID 44 (D): H 8.660 8.660 7.708 0.952 RESID 45 (F): N 125.310 125.310 120.559 4.751 RESID 45 (F): HA 3.930 3.930 4.176 -0.246 RESID 45 (F): CA 62.630 62.630 61.346 1.284 RESID 45 (F): CB 39.030 39.030 39.324 -0.294 RESID 45 (F): H 8.250 8.250 8.040 0.210 RESID 46 (A): N 119.710 119.710 121.531 -1.821 RESID 46 (A): HA 4.500 4.500 4.231 0.269 RESID 46 (A): CA 54.130 54.130 54.244 -0.114 RESID 46 (A): CB 18.730 18.730 18.676 0.054 RESID 46 (A): H 7.790 7.790 7.862 -0.072 RESID 47 (F): N 123.210 123.210 119.352 3.858 RESID 47 (F): HA 4.550 4.550 4.333 0.217 RESID 47 (F): CA 60.530 60.530 60.852 -0.322 RESID 47 (F): CB 39.030 39.030 40.056 -1.026 RESID 47 (F): H 9.040 9.040 8.008 1.032 RESID 48 (R): N 119.810 119.810 119.550 0.260 RESID 48 (R): HA 4.050 4.050 4.330 -0.280 RESID 48 (R): CA 57.130 57.130 55.611 1.519 RESID 48 (R): CB 31.030 31.030 30.753 0.277 RESID 48 (R): H 8.100 8.100 7.909 0.191 RESID 49 (D): N 120.910 120.910 123.304 -2.394 RESID 49 (D): HA 4.450 4.450 4.472 -0.022 RESID 49 (D): CA 54.530 54.530 54.516 0.014 RESID 49 (D): CB 39.930 39.930 40.402 -0.472 RESID 49 (D): H 8.010 8.010 8.413 -0.403 RESID 50 (L): N 118.510 118.510 124.584 -6.074 RESID 50 (L): HA 4.170 4.170 4.695 -0.525 RESID 50 (L): CA 54.230 54.230 52.876 1.354 RESID 50 (L): CB 41.230 41.230 44.904 -3.674 RESID 50 (L): H 6.720 6.720 7.793 -1.073 RESID 51 (C): N 117.410 117.410 117.092 0.318 RESID 51 (C): HA 4.910 4.910 5.260 -0.350 RESID 51 (C): CA 58.730 58.730 56.304 2.426 RESID 51 (C): CB 28.730 28.730 30.158 -1.428 RESID 51 (C): H 8.030 8.030 8.287 -0.257 RESID 52 (I): N 125.110 125.110 125.422 -0.312 RESID 52 (I): HA 3.990 3.990 4.324 -0.334 RESID 52 (I): CA 59.930 59.930 61.780 -1.850 RESID 52 (I): CB 37.730 37.730 38.704 -0.974 RESID 52 (I): H 8.450 8.450 8.522 -0.072 RESID 53 (V): N 127.010 127.010 124.425 2.585 RESID 53 (V): HA 4.350 4.350 4.380 -0.030 RESID 53 (V): CA 60.630 60.630 60.744 -0.114 RESID 53 (V): CB 34.230 34.230 31.714 2.516 RESID 53 (V): H 8.120 8.120 8.111 0.009 RESID 54 (Y): N 125.010 125.010 127.861 -2.851 RESID 54 (Y): HA 5.380 5.380 4.950 0.430 RESID 54 (Y): CA 57.430 57.430 57.532 -0.102 RESID 54 (Y): CB 41.030 41.030 38.573 2.457 RESID 54 (Y): H 8.710 8.710 8.731 -0.021 RESID 55 (R): N 123.810 123.810 126.287 -2.477 RESID 55 (R): HA 4.630 4.630 4.166 0.464 RESID 55 (R): CA 55.330 55.330 56.121 -0.791 RESID 55 (R): CB 32.830 32.830 29.403 3.427 RESID 55 (R): H 8.860 8.860 8.354 0.506 RESID 56 (D): N 129.110 129.110 125.615 3.495 RESID 56 (D): HA 4.300 4.300 4.377 -0.076 RESID 56 (D): CA 55.730 55.730 56.263 -0.533 RESID 56 (D): CB 40.130 40.130 40.240 -0.111 RESID 56 (D): H 9.630 9.630 8.902 0.728 RESID 57 (G): N 104.510 104.510 104.895 -0.385 RESID 57 (G): CA 45.630 45.630 45.398 0.232 RESID 57 (G): H 8.710 8.710 8.339 0.371 RESID 58 (N): N 122.110 122.110 120.925 1.185 RESID 58 (N): HA 5.380 5.380 5.125 0.255 RESID 58 (N): CA 50.330 50.330 50.959 -0.629 RESID 58 (N): CB 40.430 40.430 39.619 0.811 RESID 58 (N): H 8.130 8.130 7.907 0.223 RESID 59 (P): HA 3.770 3.770 3.134 0.636 RESID 59 (P): CA 62.030 62.030 62.381 -0.351 RESID 59 (P): CB 33.430 33.430 30.605 2.825 RESID 60 (Y): N 119.910 119.910 124.544 -4.634 RESID 60 (Y): HA 4.350 4.350 4.628 -0.278 RESID 60 (Y): CA 58.130 58.130 57.049 1.081 RESID 60 (Y): CB 43.430 43.430 42.227 1.203 RESID 60 (Y): H 8.580 8.580 7.976 0.604 RESID 61 (A): N 123.710 123.710 122.036 1.674 RESID 61 (A): HA 4.380 4.380 4.455 -0.075 RESID 61 (A): CA 49.330 49.330 49.846 -0.516 RESID 61 (A): CB 20.230 20.230 21.163 -0.933 RESID 61 (A): H 7.980 7.980 8.902 -0.922 RESID 62 (V): N 120.610 120.610 119.286 1.324 RESID 62 (V): HA 5.480 5.480 4.264 1.216 RESID 62 (V): CA 61.330 61.330 61.299 0.031 RESID 62 (V): CB 36.230 36.230 32.215 4.015 RESID 62 (V): H 6.330 6.330 8.361 -2.031 RESID 63 (C): N 130.310 130.310 124.447 5.863 RESID 63 (C): HA 4.560 4.560 4.547 0.013 RESID 63 (C): CA 58.430 58.430 57.529 0.901 RESID 63 (C): CB 31.030 31.030 29.668 1.362 RESID 63 (C): H 9.420 9.420 8.467 0.953 RESID 64 (D): N 121.110 121.110 121.268 -0.158 RESID 64 (D): HA 4.410 4.410 4.314 0.096 RESID 64 (D): CA 58.430 58.430 57.937 0.493 RESID 64 (D): CB 42.530 42.530 40.908 1.622 RESID 64 (D): H 9.040 9.040 9.005 0.035 RESID 65 (K): N 121.910 121.910 119.681 2.229 RESID 65 (K): HA 3.990 3.990 4.325 -0.335 RESID 65 (K): CA 60.130 60.130 59.510 0.620 RESID 65 (K): CB 32.830 32.830 32.720 0.110 RESID 65 (K): H 8.330 8.330 8.151 0.179 RESID 66 (C): N 125.510 125.510 119.700 5.810 RESID 66 (C): HA 4.110 4.110 4.226 -0.116 RESID 66 (C): CA 63.730 63.730 61.719 2.010 RESID 66 (C): CB 30.630 30.630 25.936 4.694 RESID 66 (C): H 8.690 8.690 7.905 0.785 RESID 67 (L): N 125.110 125.110 121.542 3.568 RESID 67 (L): HA 4.030 4.030 4.245 -0.215 RESID 67 (L): CA 58.630 58.630 57.788 0.842 RESID 67 (L): CB 42.230 42.230 42.187 0.043 RESID 67 (L): H 8.460 8.460 8.625 -0.165 RESID 68 (K): N 119.210 119.210 117.886 1.324 RESID 68 (K): HA 3.980 3.980 4.209 -0.229 RESID 68 (K): CA 59.030 59.030 58.187 0.843 RESID 68 (K): CB 32.230 32.230 32.824 -0.594 RESID 68 (K): H 7.830 7.830 7.826 0.004 RESID 69 (F): N 121.710 121.710 118.516 3.194 RESID 69 (F): HA 4.270 4.270 4.317 -0.047 RESID 69 (F): CA 60.130 60.130 60.909 -0.779 RESID 69 (F): CB 39.430 39.430 39.615 -0.185 RESID 69 (F): H 7.810 7.810 7.845 -0.035 N HA C CA CB H RESID 3 (Q): -0.108 -0.313 ----- 1.524 -0.088 0.234 RESID 4 (D): 7.320 -0.128 ----- 0.280 -0.692 0.174 RESID 5 (P): ----- -0.522 ----- 0.630 -0.037 ----- RESID 6 (Q): 5.347 0.134 ----- -0.280 1.433 0.054 RESID 7 (E): 5.084 0.360 ----- -2.107 1.483 -0.780 RESID 8 (R): 7.007 0.268 ----- -1.395 0.963 -0.537 RESID 9 (P): ----- -0.075 ----- 0.393 -0.015 ----- RESID 10 (R): 2.389 0.097 ----- 1.732 2.470 -0.086 RESID 11 (K): -0.773 0.303 ----- -0.472 1.699 0.268 RESID 12 (L): -3.351 -0.120 ----- 0.007 0.682 0.936 RESID 13 (P): ----- -0.035 ----- 1.730 -0.455 ----- RESID 14 (Q): 1.760 -0.116 ----- 2.434 0.339 -0.582 RESID 15 (L): 1.651 -0.183 ----- 0.930 0.338 -0.113 RESID 16 (C): 0.965 -0.347 ----- 1.354 0.101 0.251 RESID 17 (T): 2.990 -0.097 ----- 0.825 0.399 0.092 RESID 18 (E): 4.229 -0.162 ----- 1.128 0.162 0.431 RESID 19 (L): 1.065 0.028 ----- -0.128 0.040 0.234 RESID 20 (Q): 1.982 -0.069 ----- -0.325 -0.116 0.398 RESID 21 (T): 2.537 0.161 ----- -2.175 0.032 -0.242 RESID 22 (T): 0.336 0.061 ----- -0.632 3.633 0.537 RESID 23 (I): 6.491 -0.238 ----- 0.014 0.642 0.655 RESID 24 (H): 6.226 -0.367 ----- 0.080 0.151 -0.576 RESID 25 (D): -1.984 0.030 ----- 0.541 0.997 -0.427 RESID 26 (I): 2.663 -0.222 ----- 1.247 -0.541 0.061 RESID 27 (I): 0.507 0.255 ----- -0.430 2.168 -0.091 RESID 28 (L): 0.693 0.153 ----- -0.756 3.324 0.525 RESID 29 (E): 1.208 -0.450 ----- 0.369 1.271 0.475 RESID 30 (C): 3.545 -1.075 ----- -0.963 3.707 -0.543 RESID 31 (V): 5.424 -0.223 ----- -1.302 -0.331 0.193 RESID 32 (Y): 7.677 0.003 ----- 0.579 0.775 1.180 RESID 33 (C): 4.069 0.422 ----- 0.118 4.492 0.358 RESID 34 (K): 3.865 -0.074 ----- 0.643 -1.422 0.064 RESID 35 (Q): 5.251 -0.111 ----- 0.435 -0.167 0.400 RESID 36 (Q): 2.081 -0.015 ----- 0.718 0.480 0.146 RESID 37 (L): 4.217 -0.145 ----- 2.044 -0.455 0.152 RESID 38 (L): 4.309 -0.098 ----- -0.030 0.377 1.492 RESID 39 (R): 6.079 -0.260 ----- -0.709 -2.627 0.224 RESID 40 (R): -3.552 0.012 ----- -0.769 2.983 0.150 RESID 41 (E): -1.090 0.072 ----- 0.008 1.646 -0.918 RESID 42 (V): 4.317 -0.533 ----- 1.425 0.695 -0.262 RESID 43 (Y): -1.122 -0.021 ----- -0.171 1.691 0.028 RESID 44 (D): 0.765 0.267 ----- 0.355 0.128 0.952 RESID 45 (F): 4.751 -0.246 ----- 1.284 -0.294 0.210 RESID 46 (A): -1.821 0.269 ----- -0.114 0.054 -0.072 RESID 47 (F): 3.858 0.217 ----- -0.322 -1.026 1.032 RESID 48 (R): 0.260 -0.280 ----- 1.519 0.277 0.191 RESID 49 (D): -2.394 -0.022 ----- 0.014 -0.472 -0.403 RESID 50 (L): -6.074 -0.525 ----- 1.354 -3.674 -1.073 RESID 51 (C): 0.318 -0.350 ----- 2.426 -1.428 -0.257 RESID 52 (I): -0.312 -0.334 ----- -1.850 -0.974 -0.072 RESID 53 (V): 2.585 -0.030 ----- -0.114 2.516 0.009 RESID 54 (Y): -2.851 0.430 ----- -0.102 2.457 -0.021 RESID 55 (R): -2.477 0.464 ----- -0.791 3.427 0.506 RESID 56 (D): 3.495 -0.076 ----- -0.533 -0.111 0.728 RESID 57 (G): -0.385 ----- ----- 0.232 ----- 0.371 RESID 58 (N): 1.185 0.255 ----- -0.629 0.811 0.223 RESID 59 (P): ----- 0.636 ----- -0.351 2.825 ----- RESID 60 (Y): -4.634 -0.278 ----- 1.081 1.203 0.604 RESID 61 (A): 1.674 -0.075 ----- -0.516 -0.933 -0.922 RESID 62 (V): 1.324 1.216 ----- 0.031 4.015 -2.031 RESID 63 (C): 5.863 0.013 ----- 0.901 1.362 0.953 RESID 64 (D): -0.158 0.096 ----- 0.493 1.622 0.035 RESID 65 (K): 2.229 -0.335 ----- 0.620 0.110 0.179 RESID 66 (C): 5.810 -0.116 ----- 2.010 4.694 0.785 RESID 67 (L): 3.568 -0.215 ----- 0.842 0.043 -0.165 RESID 68 (K): 1.324 -0.229 ----- 0.843 -0.594 0.004 RESID 69 (F): 3.194 -0.047 ----- -0.779 -0.185 -0.035 DATA CS_STAT_INFO N RMS: 3.600 ppm Count: 64 Average Difference: -1.896 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 69 Average Difference: 0.048 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 68 Average Difference: -0.226 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 67 Average Difference: -0.705 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 64 Average Difference: -0.096 +/- 0.572 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.054 -0.744 RESID 2 (F): HA 4.620 4.620 4.706 -0.086 RESID 2 (F): CA 57.330 57.330 57.152 0.178 RESID 2 (F): CB 39.430 39.430 40.929 -1.499 RESID 2 (F): H 8.370 8.370 8.612 -0.242 RESID 3 (Q): N 123.510 123.510 119.795 3.715 RESID 3 (Q): HA 4.190 4.190 4.623 -0.433 RESID 3 (Q): CA 56.030 56.030 54.159 1.871 RESID 3 (Q): CB 29.930 29.930 31.147 -1.217 RESID 3 (Q): H 8.250 8.250 8.517 -0.267 RESID 4 (D): N 125.010 125.010 121.052 3.958 RESID 4 (D): HA 4.840 4.840 4.645 0.195 RESID 4 (D): CA 52.030 52.030 52.763 -0.733 RESID 4 (D): CB 41.730 41.730 41.460 0.270 RESID 4 (D): H 8.410 8.410 8.573 -0.163 RESID 5 (P): HA 4.120 4.120 4.582 -0.462 RESID 5 (P): CA 64.130 64.130 62.821 1.309 RESID 5 (P): CB 32.330 32.330 31.868 0.462 RESID 6 (Q): N 119.710 119.710 121.108 -1.398 RESID 6 (Q): HA 4.150 4.150 4.297 -0.147 RESID 6 (Q): CA 56.630 56.630 56.035 0.595 RESID 6 (Q): CB 29.330 29.330 28.188 1.142 RESID 6 (Q): H 8.430 8.430 8.038 0.392 RESID 7 (E): N 122.110 122.110 123.804 -1.694 RESID 7 (E): HA 4.180 4.180 4.210 -0.030 RESID 7 (E): CA 56.130 56.130 55.920 0.210 RESID 7 (E): CB 30.530 30.530 29.623 0.907 RESID 7 (E): H 7.940 7.940 8.248 -0.308 RESID 8 (R): N 123.410 123.410 115.996 7.414 RESID 8 (R): HA 4.410 4.410 3.774 0.636 RESID 8 (R): CA 54.130 54.130 55.719 -1.589 RESID 8 (R): CB 29.330 29.330 28.141 1.189 RESID 8 (R): H 7.670 7.670 8.006 -0.336 RESID 9 (P): HA 4.340 4.340 4.626 -0.286 RESID 9 (P): CA 63.530 63.530 63.230 0.300 RESID 9 (P): CB 32.630 32.630 32.683 -0.053 RESID 10 (R): N 123.810 123.810 114.757 9.053 RESID 10 (R): HA 4.660 4.660 4.677 -0.017 RESID 10 (R): CA 56.830 56.830 56.818 0.012 RESID 10 (R): CB 32.530 32.530 32.656 -0.126 RESID 10 (R): H 8.700 8.700 8.367 0.333 RESID 11 (K): N 118.310 118.310 118.854 -0.544 RESID 11 (K): HA 5.050 5.050 4.685 0.365 RESID 11 (K): CA 53.230 53.230 55.102 -1.872 RESID 11 (K): CB 35.630 35.630 34.376 1.254 RESID 11 (K): H 7.810 7.810 7.739 0.071 RESID 12 (L): N 124.810 124.810 123.511 1.299 RESID 12 (L): HA 4.150 4.150 4.255 -0.105 RESID 12 (L): CA 59.630 59.630 59.683 -0.053 RESID 12 (L): CB 40.530 40.530 39.901 0.628 RESID 12 (L): H 10.210 10.210 9.215 0.995 RESID 13 (P): HA 4.170 4.170 4.177 -0.007 RESID 13 (P): CA 67.330 67.330 65.755 1.575 RESID 13 (P): CB 30.530 30.530 30.987 -0.457 RESID 14 (Q): N 117.710 117.710 116.932 0.778 RESID 14 (Q): HA 4.160 4.160 4.126 0.034 RESID 14 (Q): CA 59.130 59.130 58.594 0.535 RESID 14 (Q): CB 28.630 28.630 28.174 0.456 RESID 14 (Q): H 7.100 7.100 7.570 -0.470 RESID 15 (L): N 124.610 124.610 122.065 2.545 RESID 15 (L): HA 4.000 4.000 4.103 -0.103 RESID 15 (L): CA 58.630 58.630 58.056 0.574 RESID 15 (L): CB 42.030 42.030 41.813 0.216 RESID 15 (L): H 8.020 8.020 7.746 0.274 RESID 16 (C): N 117.210 117.210 116.145 1.065 RESID 16 (C): HA 3.730 3.730 4.109 -0.379 RESID 16 (C): CA 64.830 64.830 63.791 1.039 RESID 16 (C): CB 26.230 26.230 26.082 0.148 RESID 16 (C): H 8.410 8.410 8.364 0.046 RESID 17 (T): N 117.710 117.710 116.604 1.106 RESID 17 (T): HA 3.990 3.990 4.148 -0.158 RESID 17 (T): CA 66.830 66.830 66.380 0.450 RESID 17 (T): CB 68.830 68.830 68.715 0.115 RESID 17 (T): H 7.670 7.670 7.731 -0.061 RESID 18 (E): N 125.410 125.410 121.885 3.525 RESID 18 (E): HA 4.060 4.060 4.234 -0.174 RESID 18 (E): CA 59.830 59.830 58.815 1.015 RESID 18 (E): CB 29.630 29.630 29.126 0.504 RESID 18 (E): H 7.980 7.980 8.157 -0.177 RESID 19 (L): N 118.810 118.810 117.421 1.389 RESID 19 (L): HA 4.290 4.290 4.292 -0.002 RESID 19 (L): CA 54.930 54.930 54.610 0.320 RESID 19 (L): CB 42.230 42.230 42.188 0.042 RESID 19 (L): H 7.990 7.990 7.812 0.178 RESID 20 (Q): N 118.310 118.310 116.493 1.817 RESID 20 (Q): HA 3.940 3.940 4.026 -0.086 RESID 20 (Q): CA 56.630 56.630 56.965 -0.335 RESID 20 (Q): CB 26.130 26.130 26.188 -0.058 RESID 20 (Q): H 7.850 7.850 7.768 0.082 RESID 21 (T): N 115.810 115.810 111.256 4.554 RESID 21 (T): HA 4.920 4.920 4.673 0.247 RESID 21 (T): CA 58.730 58.730 59.729 -0.999 RESID 21 (T): CB 70.330 70.330 70.169 0.161 RESID 21 (T): H 8.210 8.210 8.304 -0.094 RESID 22 (T): N 112.810 112.810 113.123 -0.313 RESID 22 (T): HA 4.860 4.860 4.679 0.181 RESID 22 (T): CA 59.830 59.830 60.442 -0.612 RESID 22 (T): CB 74.030 74.030 70.754 3.276 RESID 22 (T): H 8.620 8.620 8.094 0.526 RESID 23 (I): N 124.310 124.310 116.898 7.412 RESID 23 (I): HA 3.660 3.660 3.949 -0.289 RESID 23 (I): CA 62.730 62.730 62.356 0.374 RESID 23 (I): CB 38.230 38.230 37.364 0.866 RESID 23 (I): H 9.020 9.020 8.345 0.675 RESID 24 (H): N 119.210 119.210 114.211 4.999 RESID 24 (H): HA 4.380 4.380 4.690 -0.310 RESID 24 (H): CA 56.430 56.430 57.152 -0.722 RESID 24 (H): CB 30.730 30.730 31.528 -0.798 RESID 24 (H): H 6.870 6.870 7.433 -0.563 RESID 25 (D): N 116.510 116.510 118.760 -2.250 RESID 25 (D): HA 4.750 4.750 4.723 0.027 RESID 25 (D): CA 54.430 54.430 53.492 0.938 RESID 25 (D): CB 44.330 44.330 41.598 2.732 RESID 25 (D): H 7.220 7.220 7.594 -0.374 RESID 26 (I): N 123.310 123.310 119.568 3.742 RESID 26 (I): HA 3.900 3.900 4.169 -0.269 RESID 26 (I): CA 63.130 63.130 61.543 1.587 RESID 26 (I): CB 37.930 37.930 39.168 -1.238 RESID 26 (I): H 7.690 7.690 7.402 0.288 RESID 27 (I): N 130.910 130.910 129.177 1.733 RESID 27 (I): HA 4.360 4.360 4.228 0.132 RESID 27 (I): CA 58.830 58.830 59.403 -0.573 RESID 27 (I): CB 37.730 37.730 36.782 0.948 RESID 27 (I): H 8.230 8.230 8.297 -0.067 RESID 28 (L): N 129.310 129.310 128.028 1.282 RESID 28 (L): HA 4.650 4.650 4.686 -0.036 RESID 28 (L): CA 52.530 52.530 53.635 -1.105 RESID 28 (L): CB 48.330 48.330 46.291 2.039 RESID 28 (L): H 8.450 8.450 8.413 0.037 RESID 29 (E): N 121.810 121.810 119.480 2.330 RESID 29 (E): HA 4.660 4.660 5.102 -0.442 RESID 29 (E): CA 53.730 53.730 54.141 -0.411 RESID 29 (E): CB 32.930 32.930 34.327 -1.397 RESID 29 (E): H 8.820 8.820 8.281 0.539 RESID 30 (C): N 125.510 125.510 121.492 4.018 RESID 30 (C): HA 4.030 4.030 5.032 -1.002 RESID 30 (C): CA 58.230 58.230 59.438 -1.208 RESID 30 (C): CB 31.830 31.830 28.365 3.465 RESID 30 (C): H 8.240 8.240 8.801 -0.561 RESID 31 (V): N 132.310 132.310 126.773 5.537 RESID 31 (V): HA 3.080 3.080 3.209 -0.129 RESID 31 (V): CA 64.330 64.330 64.007 0.323 RESID 31 (V): CB 31.630 31.630 31.559 0.071 RESID 31 (V): H 8.880 8.880 8.318 0.562 RESID 32 (Y): N 124.210 124.210 117.298 6.912 RESID 32 (Y): HA 4.450 4.450 4.555 -0.105 RESID 32 (Y): CA 61.030 61.030 59.409 1.621 RESID 32 (Y): CB 40.030 40.030 39.336 0.694 RESID 32 (Y): H 8.620 8.620 7.383 1.237 RESID 33 (C): N 119.810 119.810 116.828 2.982 RESID 33 (C): HA 4.800 4.800 4.428 0.372 RESID 33 (C): CA 59.330 59.330 59.555 -0.225 RESID 33 (C): CB 32.230 32.230 28.064 4.166 RESID 33 (C): H 8.090 8.090 7.837 0.253 RESID 34 (K): N 119.810 119.810 116.535 3.275 RESID 34 (K): HA 4.160 4.160 3.926 0.234 RESID 34 (K): CA 57.830 57.830 56.987 0.843 RESID 34 (K): CB 29.230 29.230 30.779 -1.549 RESID 34 (K): H 7.870 7.870 8.004 -0.134 RESID 35 (Q): N 120.610 120.610 117.736 2.874 RESID 35 (Q): HA 4.370 4.370 4.292 0.078 RESID 35 (Q): CA 55.430 55.430 56.105 -0.675 RESID 35 (Q): CB 29.730 29.730 29.513 0.217 RESID 35 (Q): H 8.250 8.250 7.971 0.279 RESID 36 (Q): N 123.610 123.610 124.579 -0.969 RESID 36 (Q): HA 4.360 4.360 4.336 0.024 RESID 36 (Q): CA 56.830 56.830 56.596 0.234 RESID 36 (Q): CB 29.430 29.430 28.997 0.433 RESID 36 (Q): H 8.630 8.630 8.608 0.022 RESID 37 (L): N 131.410 131.410 128.027 3.383 RESID 37 (L): HA 4.100 4.100 4.288 -0.188 RESID 37 (L): CA 57.230 57.230 55.264 1.966 RESID 37 (L): CB 42.130 42.130 42.350 -0.220 RESID 37 (L): H 8.830 8.830 8.589 0.241 RESID 38 (L): N 126.410 126.410 123.875 2.535 RESID 38 (L): HA 4.290 4.290 4.360 -0.070 RESID 38 (L): CA 54.330 54.330 54.247 0.083 RESID 38 (L): CB 42.930 42.930 42.820 0.110 RESID 38 (L): H 9.780 9.780 8.148 1.632 RESID 39 (R): N 126.610 126.610 120.912 5.698 RESID 39 (R): HA 3.450 3.450 3.798 -0.348 RESID 39 (R): CA 57.930 57.930 59.219 -1.289 RESID 39 (R): CB 27.030 27.030 29.784 -2.754 RESID 39 (R): H 8.880 8.880 8.664 0.216 RESID 40 (R): N 116.410 116.410 119.661 -3.251 RESID 40 (R): HA 4.000 4.000 4.094 -0.094 RESID 40 (R): CA 58.530 58.530 59.673 -1.143 RESID 40 (R): CB 32.830 32.830 29.722 3.108 RESID 40 (R): H 8.590 8.590 8.486 0.104 RESID 41 (E): N 117.710 117.710 118.502 -0.792 RESID 41 (E): HA 4.260 4.260 4.169 0.091 RESID 41 (E): CA 58.930 58.930 58.931 -0.001 RESID 41 (E): CB 30.530 30.530 28.542 1.988 RESID 41 (E): H 6.800 6.800 7.941 -1.141 RESID 42 (V): N 124.710 124.710 120.966 3.744 RESID 42 (V): HA 3.180 3.180 3.701 -0.521 RESID 42 (V): CA 67.530 67.530 66.421 1.109 RESID 42 (V): CB 31.330 31.330 30.747 0.583 RESID 42 (V): H 7.760 7.760 7.907 -0.147 RESID 43 (Y): N 118.310 118.310 119.681 -1.371 RESID 43 (Y): HA 4.190 4.190 4.309 -0.119 RESID 43 (Y): CA 59.130 59.130 59.251 -0.121 RESID 43 (Y): CB 38.730 38.730 37.352 1.379 RESID 43 (Y): H 7.600 7.600 8.018 -0.418 RESID 44 (D): N 120.910 120.910 120.225 0.685 RESID 44 (D): HA 4.710 4.710 4.365 0.345 RESID 44 (D): CA 58.030 58.030 57.827 0.203 RESID 44 (D): CB 40.830 40.830 40.783 0.047 RESID 44 (D): H 8.660 8.660 8.042 0.618 RESID 45 (F): N 125.310 125.310 120.958 4.352 RESID 45 (F): HA 3.930 3.930 4.241 -0.311 RESID 45 (F): CA 62.630 62.630 61.484 1.146 RESID 45 (F): CB 39.030 39.030 39.259 -0.229 RESID 45 (F): H 8.250 8.250 8.356 -0.106 RESID 46 (A): N 119.710 119.710 121.776 -2.066 RESID 46 (A): HA 4.500 4.500 4.255 0.245 RESID 46 (A): CA 54.130 54.130 54.365 -0.235 RESID 46 (A): CB 18.730 18.730 18.192 0.538 RESID 46 (A): H 7.790 7.790 8.482 -0.692 RESID 47 (F): N 123.210 123.210 117.524 5.686 RESID 47 (F): HA 4.550 4.550 4.346 0.204 RESID 47 (F): CA 60.530 60.530 59.921 0.609 RESID 47 (F): CB 39.030 39.030 39.600 -0.570 RESID 47 (F): H 9.040 9.040 8.029 1.011 RESID 48 (R): N 119.810 119.810 118.540 1.270 RESID 48 (R): HA 4.050 4.050 4.526 -0.476 RESID 48 (R): CA 57.130 57.130 54.456 2.674 RESID 48 (R): CB 31.030 31.030 32.761 -1.731 RESID 48 (R): H 8.100 8.100 7.455 0.645 RESID 49 (D): N 120.910 120.910 121.390 -0.480 RESID 49 (D): HA 4.450 4.450 4.754 -0.304 RESID 49 (D): CA 54.530 54.530 53.660 0.870 RESID 49 (D): CB 39.930 39.930 40.048 -0.118 RESID 49 (D): H 8.010 8.010 8.540 -0.530 RESID 50 (L): N 118.510 118.510 121.741 -3.231 RESID 50 (L): HA 4.170 4.170 4.448 -0.278 RESID 50 (L): CA 54.230 54.230 53.272 0.958 RESID 50 (L): CB 41.230 41.230 43.099 -1.869 RESID 50 (L): H 6.720 6.720 7.546 -0.826 RESID 51 (C): N 117.410 117.410 118.952 -1.542 RESID 51 (C): HA 4.910 4.910 4.707 0.203 RESID 51 (C): CA 58.730 58.730 56.812 1.917 RESID 51 (C): CB 28.730 28.730 29.119 -0.389 RESID 51 (C): H 8.030 8.030 8.261 -0.231 RESID 52 (I): N 125.110 125.110 123.023 2.087 RESID 52 (I): HA 3.990 3.990 4.092 -0.102 RESID 52 (I): CA 59.930 59.930 61.302 -1.372 RESID 52 (I): CB 37.730 37.730 38.117 -0.387 RESID 52 (I): H 8.450 8.450 7.886 0.564 RESID 53 (V): N 127.010 127.010 127.038 -0.028 RESID 53 (V): HA 4.350 4.350 4.104 0.246 RESID 53 (V): CA 60.630 60.630 61.484 -0.855 RESID 53 (V): CB 34.230 34.230 31.908 2.322 RESID 53 (V): H 8.120 8.120 7.960 0.160 RESID 54 (Y): N 125.010 125.010 127.672 -2.662 RESID 54 (Y): HA 5.380 5.380 4.868 0.512 RESID 54 (Y): CA 57.430 57.430 57.331 0.098 RESID 54 (Y): CB 41.030 41.030 38.825 2.205 RESID 54 (Y): H 8.710 8.710 8.448 0.262 RESID 55 (R): N 123.810 123.810 125.643 -1.833 RESID 55 (R): HA 4.630 4.630 4.473 0.157 RESID 55 (R): CA 55.330 55.330 55.257 0.073 RESID 55 (R): CB 32.830 32.830 30.840 1.990 RESID 55 (R): H 8.860 8.860 8.281 0.579 RESID 56 (D): N 129.110 129.110 124.762 4.348 RESID 56 (D): HA 4.300 4.300 4.372 -0.072 RESID 56 (D): CA 55.730 55.730 55.787 -0.057 RESID 56 (D): CB 40.130 40.130 40.700 -0.570 RESID 56 (D): H 9.630 9.630 9.164 0.466 RESID 57 (G): N 104.510 104.510 103.146 1.364 RESID 57 (G): CA 45.630 45.630 44.832 0.798 RESID 57 (G): H 8.710 8.710 7.953 0.757 RESID 58 (N): N 122.110 122.110 120.958 1.152 RESID 58 (N): HA 5.380 5.380 4.987 0.393 RESID 58 (N): CA 50.330 50.330 50.078 0.252 RESID 58 (N): CB 40.430 40.430 39.221 1.209 RESID 58 (N): H 8.130 8.130 7.742 0.388 RESID 59 (P): HA 3.770 3.770 4.367 -0.597 RESID 59 (P): CA 62.030 62.030 62.787 -0.757 RESID 59 (P): CB 33.430 33.430 30.918 2.512 RESID 60 (Y): N 119.910 119.910 124.201 -4.291 RESID 60 (Y): HA 4.350 4.350 5.443 -1.093 RESID 60 (Y): CA 58.130 58.130 55.683 2.447 RESID 60 (Y): CB 43.430 43.430 42.330 1.100 RESID 60 (Y): H 8.580 8.580 7.425 1.155 RESID 61 (A): N 123.710 123.710 119.456 4.254 RESID 61 (A): HA 4.380 4.380 4.711 -0.331 RESID 61 (A): CA 49.330 49.330 50.032 -0.702 RESID 61 (A): CB 20.230 20.230 21.875 -1.645 RESID 61 (A): H 7.980 7.980 8.822 -0.842 RESID 62 (V): N 120.610 120.610 115.357 5.253 RESID 62 (V): HA 5.480 5.480 4.432 1.048 RESID 62 (V): CA 61.330 61.330 60.515 0.815 RESID 62 (V): CB 36.230 36.230 32.210 4.020 RESID 62 (V): H 6.330 6.330 8.372 -2.042 RESID 63 (C): N 130.310 130.310 122.497 7.813 RESID 63 (C): HA 4.560 4.560 4.545 0.015 RESID 63 (C): CA 58.430 58.430 57.776 0.654 RESID 63 (C): CB 31.030 31.030 29.458 1.572 RESID 63 (C): H 9.420 9.420 8.389 1.031 RESID 64 (D): N 121.110 121.110 120.994 0.116 RESID 64 (D): HA 4.410 4.410 4.236 0.174 RESID 64 (D): CA 58.430 58.430 57.782 0.648 RESID 64 (D): CB 42.530 42.530 41.015 1.515 RESID 64 (D): H 9.040 9.040 9.128 -0.088 RESID 65 (K): N 121.910 121.910 119.267 2.643 RESID 65 (K): HA 3.990 3.990 3.807 0.183 RESID 65 (K): CA 60.130 60.130 59.078 1.052 RESID 65 (K): CB 32.830 32.830 32.245 0.585 RESID 65 (K): H 8.330 8.330 7.824 0.506 RESID 66 (C): N 125.510 125.510 119.674 5.836 RESID 66 (C): HA 4.110 4.110 4.570 -0.460 RESID 66 (C): CA 63.730 63.730 63.029 0.702 RESID 66 (C): CB 30.630 30.630 26.150 4.480 RESID 66 (C): H 8.690 8.690 7.715 0.975 RESID 67 (L): N 125.110 125.110 120.302 4.808 RESID 67 (L): HA 4.030 4.030 4.017 0.013 RESID 67 (L): CA 58.630 58.630 58.137 0.493 RESID 67 (L): CB 42.230 42.230 41.714 0.516 RESID 67 (L): H 8.460 8.460 8.653 -0.193 RESID 68 (K): N 119.210 119.210 118.630 0.580 RESID 68 (K): HA 3.980 3.980 4.119 -0.139 RESID 68 (K): CA 59.030 59.030 58.502 0.527 RESID 68 (K): CB 32.230 32.230 32.852 -0.622 RESID 68 (K): H 7.830 7.830 7.417 0.413 RESID 69 (F): N 121.710 121.710 116.878 4.832 RESID 69 (F): HA 4.270 4.270 4.308 -0.038 RESID 69 (F): CA 60.130 60.130 59.777 0.353 RESID 69 (F): CB 39.430 39.430 39.038 0.392 RESID 69 (F): H 7.810 7.810 7.706 0.104 N HA C CA CB H RESID 3 (Q): 3.715 -0.433 ----- 1.871 -1.217 -0.267 RESID 4 (D): 3.958 0.195 ----- -0.733 0.270 -0.163 RESID 5 (P): ----- -0.462 ----- 1.309 0.462 ----- RESID 6 (Q): -1.398 -0.147 ----- 0.595 1.142 0.392 RESID 7 (E): -1.694 -0.030 ----- 0.210 0.907 -0.308 RESID 8 (R): 7.414 0.636 ----- -1.589 1.189 -0.336 RESID 9 (P): ----- -0.286 ----- 0.300 -0.053 ----- RESID 10 (R): 9.053 -0.017 ----- 0.012 -0.126 0.333 RESID 11 (K): -0.544 0.365 ----- -1.872 1.254 0.071 RESID 12 (L): 1.299 -0.105 ----- -0.053 0.628 0.995 RESID 13 (P): ----- -0.007 ----- 1.575 -0.457 ----- RESID 14 (Q): 0.778 0.034 ----- 0.535 0.456 -0.470 RESID 15 (L): 2.545 -0.103 ----- 0.574 0.216 0.274 RESID 16 (C): 1.065 -0.379 ----- 1.039 0.148 0.046 RESID 17 (T): 1.106 -0.158 ----- 0.450 0.115 -0.061 RESID 18 (E): 3.525 -0.174 ----- 1.015 0.504 -0.177 RESID 19 (L): 1.389 -0.002 ----- 0.320 0.042 0.178 RESID 20 (Q): 1.817 -0.086 ----- -0.335 -0.058 0.082 RESID 21 (T): 4.554 0.247 ----- -0.999 0.161 -0.094 RESID 22 (T): -0.313 0.181 ----- -0.612 3.276 0.526 RESID 23 (I): 7.412 -0.289 ----- 0.374 0.866 0.675 RESID 24 (H): 4.999 -0.310 ----- -0.722 -0.798 -0.563 RESID 25 (D): -2.250 0.027 ----- 0.938 2.732 -0.374 RESID 26 (I): 3.742 -0.269 ----- 1.587 -1.238 0.288 RESID 27 (I): 1.733 0.132 ----- -0.573 0.948 -0.067 RESID 28 (L): 1.282 -0.036 ----- -1.105 2.039 0.037 RESID 29 (E): 2.330 -0.442 ----- -0.411 -1.397 0.539 RESID 30 (C): 4.018 -1.002 ----- -1.208 3.465 -0.561 RESID 31 (V): 5.537 -0.129 ----- 0.323 0.071 0.562 RESID 32 (Y): 6.912 -0.105 ----- 1.621 0.694 1.237 RESID 33 (C): 2.982 0.372 ----- -0.225 4.166 0.253 RESID 34 (K): 3.275 0.234 ----- 0.843 -1.549 -0.134 RESID 35 (Q): 2.874 0.078 ----- -0.675 0.217 0.279 RESID 36 (Q): -0.969 0.024 ----- 0.234 0.433 0.022 RESID 37 (L): 3.383 -0.188 ----- 1.966 -0.220 0.241 RESID 38 (L): 2.535 -0.070 ----- 0.083 0.110 1.632 RESID 39 (R): 5.698 -0.348 ----- -1.289 -2.754 0.216 RESID 40 (R): -3.251 -0.094 ----- -1.143 3.108 0.104 RESID 41 (E): -0.792 0.091 ----- -0.001 1.988 -1.141 RESID 42 (V): 3.744 -0.521 ----- 1.109 0.583 -0.147 RESID 43 (Y): -1.371 -0.119 ----- -0.121 1.379 -0.418 RESID 44 (D): 0.685 0.345 ----- 0.203 0.047 0.618 RESID 45 (F): 4.352 -0.311 ----- 1.146 -0.229 -0.106 RESID 46 (A): -2.066 0.245 ----- -0.235 0.538 -0.692 RESID 47 (F): 5.686 0.204 ----- 0.609 -0.570 1.011 RESID 48 (R): 1.270 -0.476 ----- 2.674 -1.731 0.645 RESID 49 (D): -0.480 -0.304 ----- 0.870 -0.118 -0.530 RESID 50 (L): -3.231 -0.278 ----- 0.958 -1.869 -0.826 RESID 51 (C): -1.542 0.203 ----- 1.917 -0.389 -0.231 RESID 52 (I): 2.087 -0.102 ----- -1.372 -0.387 0.564 RESID 53 (V): -0.028 0.246 ----- -0.855 2.322 0.160 RESID 54 (Y): -2.662 0.512 ----- 0.098 2.205 0.262 RESID 55 (R): -1.833 0.157 ----- 0.073 1.990 0.579 RESID 56 (D): 4.348 -0.072 ----- -0.057 -0.570 0.466 RESID 57 (G): 1.364 ----- ----- 0.798 ----- 0.757 RESID 58 (N): 1.152 0.393 ----- 0.252 1.209 0.388 RESID 59 (P): ----- -0.597 ----- -0.757 2.512 ----- RESID 60 (Y): -4.291 -1.093 ----- 2.447 1.100 1.155 RESID 61 (A): 4.254 -0.331 ----- -0.702 -1.645 -0.842 RESID 62 (V): 5.253 1.048 ----- 0.815 4.020 -2.042 RESID 63 (C): 7.813 0.015 ----- 0.654 1.572 1.031 RESID 64 (D): 0.116 0.174 ----- 0.648 1.515 -0.088 RESID 65 (K): 2.643 0.183 ----- 1.052 0.585 0.506 RESID 66 (C): 5.836 -0.460 ----- 0.702 4.480 0.975 RESID 67 (L): 4.808 0.013 ----- 0.493 0.516 -0.193 RESID 68 (K): 0.580 -0.139 ----- 0.527 -0.622 0.413 RESID 69 (F): 4.832 -0.038 ----- 0.353 0.392 0.104 DATA CS_STAT_INFO N RMS: 3.649 ppm Count: 64 Average Difference: -2.067 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 69 Average Difference: 0.054 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 68 Average Difference: -0.275 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 67 Average Difference: -0.583 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 64 Average Difference: -0.118 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.398 -1.088 RESID 2 (F): HA 4.620 4.620 4.838 -0.218 RESID 2 (F): CA 57.330 57.330 58.189 -0.859 RESID 2 (F): CB 39.430 39.430 39.753 -0.323 RESID 2 (F): H 8.370 8.370 8.642 -0.272 RESID 3 (Q): N 123.510 123.510 120.698 2.812 RESID 3 (Q): HA 4.190 4.190 4.570 -0.380 RESID 3 (Q): CA 56.030 56.030 53.856 2.174 RESID 3 (Q): CB 29.930 29.930 30.386 -0.456 RESID 3 (Q): H 8.250 8.250 7.850 0.400 RESID 4 (D): N 125.010 125.010 120.174 4.836 RESID 4 (D): HA 4.840 4.840 4.516 0.324 RESID 4 (D): CA 52.030 52.030 53.469 -1.440 RESID 4 (D): CB 41.730 41.730 41.562 0.168 RESID 4 (D): H 8.410 8.410 8.406 0.004 RESID 5 (P): HA 4.120 4.120 4.592 -0.472 RESID 5 (P): CA 64.130 64.130 63.289 0.841 RESID 5 (P): CB 32.330 32.330 32.374 -0.044 RESID 6 (Q): N 119.710 119.710 120.068 -0.358 RESID 6 (Q): HA 4.150 4.150 4.359 -0.209 RESID 6 (Q): CA 56.630 56.630 56.767 -0.138 RESID 6 (Q): CB 29.330 29.330 28.436 0.894 RESID 6 (Q): H 8.430 8.430 7.600 0.830 RESID 7 (E): N 122.110 122.110 124.834 -2.724 RESID 7 (E): HA 4.180 4.180 4.390 -0.210 RESID 7 (E): CA 56.130 56.130 55.036 1.094 RESID 7 (E): CB 30.530 30.530 30.677 -0.146 RESID 7 (E): H 7.940 7.940 9.444 -1.504 RESID 8 (R): N 123.410 123.410 116.057 7.353 RESID 8 (R): HA 4.410 4.410 4.114 0.296 RESID 8 (R): CA 54.130 54.130 55.620 -1.490 RESID 8 (R): CB 29.330 29.330 27.327 2.003 RESID 8 (R): H 7.670 7.670 7.790 -0.120 RESID 9 (P): HA 4.340 4.340 4.495 -0.155 RESID 9 (P): CA 63.530 63.530 62.909 0.621 RESID 9 (P): CB 32.630 32.630 32.631 -0.001 RESID 10 (R): N 123.810 123.810 120.112 3.698 RESID 10 (R): HA 4.660 4.660 4.541 0.119 RESID 10 (R): CA 56.830 56.830 56.193 0.637 RESID 10 (R): CB 32.530 32.530 30.759 1.771 RESID 10 (R): H 8.700 8.700 8.773 -0.073 RESID 11 (K): N 118.310 118.310 118.571 -0.261 RESID 11 (K): HA 5.050 5.050 4.712 0.338 RESID 11 (K): CA 53.230 53.230 53.988 -0.758 RESID 11 (K): CB 35.630 35.630 34.393 1.237 RESID 11 (K): H 7.810 7.810 7.569 0.241 RESID 12 (L): N 124.810 124.810 127.417 -2.607 RESID 12 (L): HA 4.150 4.150 4.230 -0.080 RESID 12 (L): CA 59.630 59.630 59.702 -0.072 RESID 12 (L): CB 40.530 40.530 39.872 0.658 RESID 12 (L): H 10.210 10.210 9.233 0.977 RESID 13 (P): HA 4.170 4.170 4.174 -0.004 RESID 13 (P): CA 67.330 67.330 65.886 1.444 RESID 13 (P): CB 30.530 30.530 31.093 -0.563 RESID 14 (Q): N 117.710 117.710 117.421 0.289 RESID 14 (Q): HA 4.160 4.160 4.174 -0.014 RESID 14 (Q): CA 59.130 59.130 58.516 0.614 RESID 14 (Q): CB 28.630 28.630 28.447 0.183 RESID 14 (Q): H 7.100 7.100 7.911 -0.811 RESID 15 (L): N 124.610 124.610 121.881 2.729 RESID 15 (L): HA 4.000 4.000 4.158 -0.158 RESID 15 (L): CA 58.630 58.630 57.762 0.868 RESID 15 (L): CB 42.030 42.030 41.712 0.318 RESID 15 (L): H 8.020 8.020 7.913 0.107 RESID 16 (C): N 117.210 117.210 116.995 0.215 RESID 16 (C): HA 3.730 3.730 4.110 -0.380 RESID 16 (C): CA 64.830 64.830 63.496 1.334 RESID 16 (C): CB 26.230 26.230 26.176 0.054 RESID 16 (C): H 8.410 8.410 8.047 0.363 RESID 17 (T): N 117.710 117.710 115.536 2.174 RESID 17 (T): HA 3.990 3.990 4.104 -0.114 RESID 17 (T): CA 66.830 66.830 66.663 0.167 RESID 17 (T): CB 68.830 68.830 68.392 0.438 RESID 17 (T): H 7.670 7.670 7.593 0.077 RESID 18 (E): N 125.410 125.410 120.363 5.047 RESID 18 (E): HA 4.060 4.060 4.141 -0.081 RESID 18 (E): CA 59.830 59.830 58.443 1.387 RESID 18 (E): CB 29.630 29.630 29.450 0.180 RESID 18 (E): H 7.980 7.980 7.622 0.358 RESID 19 (L): N 118.810 118.810 117.343 1.467 RESID 19 (L): HA 4.290 4.290 4.230 0.060 RESID 19 (L): CA 54.930 54.930 55.286 -0.356 RESID 19 (L): CB 42.230 42.230 42.481 -0.251 RESID 19 (L): H 7.990 7.990 7.829 0.161 RESID 20 (Q): N 118.310 118.310 114.788 3.522 RESID 20 (Q): HA 3.940 3.940 4.053 -0.113 RESID 20 (Q): CA 56.630 56.630 57.006 -0.376 RESID 20 (Q): CB 26.130 26.130 26.087 0.043 RESID 20 (Q): H 7.850 7.850 7.551 0.299 RESID 21 (T): N 115.810 115.810 113.412 2.398 RESID 21 (T): HA 4.920 4.920 4.765 0.155 RESID 21 (T): CA 58.730 58.730 60.818 -2.088 RESID 21 (T): CB 70.330 70.330 70.318 0.012 RESID 21 (T): H 8.210 8.210 8.294 -0.084 RESID 22 (T): N 112.810 112.810 113.566 -0.756 RESID 22 (T): HA 4.860 4.860 4.810 0.050 RESID 22 (T): CA 59.830 59.830 60.343 -0.513 RESID 22 (T): CB 74.030 74.030 70.835 3.195 RESID 22 (T): H 8.620 8.620 8.096 0.524 RESID 23 (I): N 124.310 124.310 117.212 7.098 RESID 23 (I): HA 3.660 3.660 4.011 -0.351 RESID 23 (I): CA 62.730 62.730 62.672 0.058 RESID 23 (I): CB 38.230 38.230 37.288 0.941 RESID 23 (I): H 9.020 9.020 8.471 0.549 RESID 24 (H): N 119.210 119.210 114.796 4.414 RESID 24 (H): HA 4.380 4.380 4.910 -0.530 RESID 24 (H): CA 56.430 56.430 57.108 -0.679 RESID 24 (H): CB 30.730 30.730 30.884 -0.154 RESID 24 (H): H 6.870 6.870 7.602 -0.732 RESID 25 (D): N 116.510 116.510 118.116 -1.606 RESID 25 (D): HA 4.750 4.750 4.746 0.004 RESID 25 (D): CA 54.430 54.430 53.882 0.548 RESID 25 (D): CB 44.330 44.330 42.931 1.399 RESID 25 (D): H 7.220 7.220 7.660 -0.440 RESID 26 (I): N 123.310 123.310 122.232 1.078 RESID 26 (I): HA 3.900 3.900 4.037 -0.137 RESID 26 (I): CA 63.130 63.130 62.230 0.900 RESID 26 (I): CB 37.930 37.930 38.328 -0.397 RESID 26 (I): H 7.690 7.690 7.410 0.280 RESID 27 (I): N 130.910 130.910 129.946 0.964 RESID 27 (I): HA 4.360 4.360 4.215 0.145 RESID 27 (I): CA 58.830 58.830 59.105 -0.275 RESID 27 (I): CB 37.730 37.730 37.414 0.316 RESID 27 (I): H 8.230 8.230 8.298 -0.068 RESID 28 (L): N 129.310 129.310 128.909 0.401 RESID 28 (L): HA 4.650 4.650 4.586 0.064 RESID 28 (L): CA 52.530 52.530 53.080 -0.550 RESID 28 (L): CB 48.330 48.330 46.330 2.000 RESID 28 (L): H 8.450 8.450 8.548 -0.098 RESID 29 (E): N 121.810 121.810 117.867 3.943 RESID 29 (E): HA 4.660 4.660 4.994 -0.334 RESID 29 (E): CA 53.730 53.730 53.504 0.226 RESID 29 (E): CB 32.930 32.930 31.992 0.938 RESID 29 (E): H 8.820 8.820 8.426 0.394 RESID 30 (C): N 125.510 125.510 122.079 3.431 RESID 30 (C): HA 4.030 4.030 4.842 -0.812 RESID 30 (C): CA 58.230 58.230 59.642 -1.412 RESID 30 (C): CB 31.830 31.830 27.822 4.008 RESID 30 (C): H 8.240 8.240 8.909 -0.669 RESID 31 (V): N 132.310 132.310 127.449 4.861 RESID 31 (V): HA 3.080 3.080 3.161 -0.081 RESID 31 (V): CA 64.330 64.330 64.961 -0.631 RESID 31 (V): CB 31.630 31.630 31.976 -0.346 RESID 31 (V): H 8.880 8.880 8.403 0.477 RESID 32 (Y): N 124.210 124.210 115.247 8.963 RESID 32 (Y): HA 4.450 4.450 4.472 -0.022 RESID 32 (Y): CA 61.030 61.030 60.440 0.590 RESID 32 (Y): CB 40.030 40.030 38.754 1.276 RESID 32 (Y): H 8.620 8.620 7.326 1.294 RESID 33 (C): N 119.810 119.810 115.047 4.763 RESID 33 (C): HA 4.800 4.800 4.478 0.322 RESID 33 (C): CA 59.330 59.330 58.867 0.463 RESID 33 (C): CB 32.230 32.230 27.303 4.927 RESID 33 (C): H 8.090 8.090 7.637 0.453 RESID 34 (K): N 119.810 119.810 117.790 2.020 RESID 34 (K): HA 4.160 4.160 4.255 -0.095 RESID 34 (K): CA 57.830 57.830 57.088 0.742 RESID 34 (K): CB 29.230 29.230 30.558 -1.328 RESID 34 (K): H 7.870 7.870 7.839 0.031 RESID 35 (Q): N 120.610 120.610 116.658 3.952 RESID 35 (Q): HA 4.370 4.370 4.543 -0.173 RESID 35 (Q): CA 55.430 55.430 54.210 1.220 RESID 35 (Q): CB 29.730 29.730 31.358 -1.628 RESID 35 (Q): H 8.250 8.250 8.009 0.241 RESID 36 (Q): N 123.610 123.610 122.596 1.014 RESID 36 (Q): HA 4.360 4.360 4.289 0.071 RESID 36 (Q): CA 56.830 56.830 56.820 0.010 RESID 36 (Q): CB 29.430 29.430 28.997 0.433 RESID 36 (Q): H 8.630 8.630 8.594 0.036 RESID 37 (L): N 131.410 131.410 126.324 5.086 RESID 37 (L): HA 4.100 4.100 4.296 -0.196 RESID 37 (L): CA 57.230 57.230 54.700 2.530 RESID 37 (L): CB 42.130 42.130 42.604 -0.474 RESID 37 (L): H 8.830 8.830 8.707 0.123 RESID 38 (L): N 126.410 126.410 122.170 4.240 RESID 38 (L): HA 4.290 4.290 4.466 -0.176 RESID 38 (L): CA 54.330 54.330 53.871 0.459 RESID 38 (L): CB 42.930 42.930 42.855 0.075 RESID 38 (L): H 9.780 9.780 7.939 1.841 RESID 39 (R): N 126.610 126.610 120.730 5.880 RESID 39 (R): HA 3.450 3.450 3.652 -0.202 RESID 39 (R): CA 57.930 57.930 58.854 -0.924 RESID 39 (R): CB 27.030 27.030 29.548 -2.518 RESID 39 (R): H 8.880 8.880 8.697 0.183 RESID 40 (R): N 116.410 116.410 119.819 -3.409 RESID 40 (R): HA 4.000 4.000 4.030 -0.030 RESID 40 (R): CA 58.530 58.530 59.380 -0.850 RESID 40 (R): CB 32.830 32.830 29.848 2.982 RESID 40 (R): H 8.590 8.590 8.525 0.065 RESID 41 (E): N 117.710 117.710 118.305 -0.595 RESID 41 (E): HA 4.260 4.260 4.206 0.054 RESID 41 (E): CA 58.930 58.930 58.596 0.334 RESID 41 (E): CB 30.530 30.530 29.004 1.526 RESID 41 (E): H 6.800 6.800 7.723 -0.923 RESID 42 (V): N 124.710 124.710 121.202 3.508 RESID 42 (V): HA 3.180 3.180 3.558 -0.378 RESID 42 (V): CA 67.530 67.530 66.494 1.036 RESID 42 (V): CB 31.330 31.330 31.535 -0.205 RESID 42 (V): H 7.760 7.760 7.435 0.325 RESID 43 (Y): N 118.310 118.310 117.646 0.664 RESID 43 (Y): HA 4.190 4.190 4.215 -0.025 RESID 43 (Y): CA 59.130 59.130 58.859 0.271 RESID 43 (Y): CB 38.730 38.730 37.180 1.550 RESID 43 (Y): H 7.600 7.600 7.671 -0.071 RESID 44 (D): N 120.910 120.910 120.636 0.274 RESID 44 (D): HA 4.710 4.710 4.452 0.258 RESID 44 (D): CA 58.030 58.030 57.575 0.455 RESID 44 (D): CB 40.830 40.830 40.889 -0.059 RESID 44 (D): H 8.660 8.660 7.593 1.067 RESID 45 (F): N 125.310 125.310 120.576 4.734 RESID 45 (F): HA 3.930 3.930 4.190 -0.260 RESID 45 (F): CA 62.630 62.630 61.486 1.144 RESID 45 (F): CB 39.030 39.030 39.251 -0.221 RESID 45 (F): H 8.250 8.250 8.278 -0.028 RESID 46 (A): N 119.710 119.710 120.442 -0.732 RESID 46 (A): HA 4.500 4.500 4.279 0.221 RESID 46 (A): CA 54.130 54.130 53.799 0.331 RESID 46 (A): CB 18.730 18.730 18.722 0.008 RESID 46 (A): H 7.790 7.790 7.608 0.182 RESID 47 (F): N 123.210 123.210 119.735 3.475 RESID 47 (F): HA 4.550 4.550 4.370 0.180 RESID 47 (F): CA 60.530 60.530 60.516 0.014 RESID 47 (F): CB 39.030 39.030 40.038 -1.008 RESID 47 (F): H 9.040 9.040 7.911 1.129 RESID 48 (R): N 119.810 119.810 118.801 1.009 RESID 48 (R): HA 4.050 4.050 4.258 -0.208 RESID 48 (R): CA 57.130 57.130 55.338 1.792 RESID 48 (R): CB 31.030 31.030 30.909 0.121 RESID 48 (R): H 8.100 8.100 8.207 -0.107 RESID 49 (D): N 120.910 120.910 120.828 0.082 RESID 49 (D): HA 4.450 4.450 4.608 -0.158 RESID 49 (D): CA 54.530 54.530 54.247 0.283 RESID 49 (D): CB 39.930 39.930 40.554 -0.624 RESID 49 (D): H 8.010 8.010 8.492 -0.482 RESID 50 (L): N 118.510 118.510 122.792 -4.282 RESID 50 (L): HA 4.170 4.170 4.582 -0.412 RESID 50 (L): CA 54.230 54.230 53.302 0.928 RESID 50 (L): CB 41.230 41.230 45.090 -3.860 RESID 50 (L): H 6.720 6.720 7.733 -1.013 RESID 51 (C): N 117.410 117.410 117.797 -0.387 RESID 51 (C): HA 4.910 4.910 5.147 -0.237 RESID 51 (C): CA 58.730 58.730 56.770 1.960 RESID 51 (C): CB 28.730 28.730 30.874 -2.144 RESID 51 (C): H 8.030 8.030 8.378 -0.348 RESID 52 (I): N 125.110 125.110 123.729 1.381 RESID 52 (I): HA 3.990 3.990 4.193 -0.203 RESID 52 (I): CA 59.930 59.930 61.821 -1.891 RESID 52 (I): CB 37.730 37.730 38.273 -0.543 RESID 52 (I): H 8.450 8.450 8.448 0.002 RESID 53 (V): N 127.010 127.010 123.568 3.442 RESID 53 (V): HA 4.350 4.350 4.377 -0.027 RESID 53 (V): CA 60.630 60.630 61.177 -0.547 RESID 53 (V): CB 34.230 34.230 32.717 1.513 RESID 53 (V): H 8.120 8.120 7.964 0.156 RESID 54 (Y): N 125.010 125.010 125.652 -0.642 RESID 54 (Y): HA 5.380 5.380 5.128 0.252 RESID 54 (Y): CA 57.430 57.430 57.169 0.261 RESID 54 (Y): CB 41.030 41.030 39.603 1.427 RESID 54 (Y): H 8.710 8.710 8.723 -0.013 RESID 55 (R): N 123.810 123.810 126.937 -3.127 RESID 55 (R): HA 4.630 4.630 4.403 0.227 RESID 55 (R): CA 55.330 55.330 55.355 -0.025 RESID 55 (R): CB 32.830 32.830 30.865 1.965 RESID 55 (R): H 8.860 8.860 8.541 0.319 RESID 56 (D): N 129.110 129.110 127.119 1.991 RESID 56 (D): HA 4.300 4.300 4.390 -0.090 RESID 56 (D): CA 55.730 55.730 54.817 0.913 RESID 56 (D): CB 40.130 40.130 40.214 -0.084 RESID 56 (D): H 9.630 9.630 9.149 0.481 RESID 57 (G): N 104.510 104.510 103.726 0.784 RESID 57 (G): CA 45.630 45.630 45.075 0.555 RESID 57 (G): H 8.710 8.710 8.348 0.362 RESID 58 (N): N 122.110 122.110 120.348 1.762 RESID 58 (N): HA 5.380 5.380 5.123 0.257 RESID 58 (N): CA 50.330 50.330 50.664 -0.334 RESID 58 (N): CB 40.430 40.430 39.734 0.695 RESID 58 (N): H 8.130 8.130 7.983 0.147 RESID 59 (P): HA 3.770 3.770 3.227 0.543 RESID 59 (P): CA 62.030 62.030 62.753 -0.723 RESID 59 (P): CB 33.430 33.430 30.779 2.651 RESID 60 (Y): N 119.910 119.910 124.224 -4.314 RESID 60 (Y): HA 4.350 4.350 4.734 -0.384 RESID 60 (Y): CA 58.130 58.130 56.771 1.359 RESID 60 (Y): CB 43.430 43.430 43.171 0.259 RESID 60 (Y): H 8.580 8.580 8.211 0.369 RESID 61 (A): N 123.710 123.710 120.323 3.387 RESID 61 (A): HA 4.380 4.380 4.617 -0.237 RESID 61 (A): CA 49.330 49.330 49.963 -0.633 RESID 61 (A): CB 20.230 20.230 21.913 -1.683 RESID 61 (A): H 7.980 7.980 9.032 -1.052 RESID 62 (V): N 120.610 120.610 118.506 2.104 RESID 62 (V): HA 5.480 5.480 4.392 1.088 RESID 62 (V): CA 61.330 61.330 61.263 0.068 RESID 62 (V): CB 36.230 36.230 33.365 2.865 RESID 62 (V): H 6.330 6.330 8.459 -2.129 RESID 63 (C): N 130.310 130.310 124.949 5.361 RESID 63 (C): HA 4.560 4.560 4.588 -0.028 RESID 63 (C): CA 58.430 58.430 57.958 0.472 RESID 63 (C): CB 31.030 31.030 28.424 2.606 RESID 63 (C): H 9.420 9.420 8.470 0.950 RESID 64 (D): N 121.110 121.110 119.632 1.478 RESID 64 (D): HA 4.410 4.410 4.459 -0.049 RESID 64 (D): CA 58.430 58.430 56.807 1.623 RESID 64 (D): CB 42.530 42.530 40.686 1.844 RESID 64 (D): H 9.040 9.040 8.804 0.236 RESID 65 (K): N 121.910 121.910 119.377 2.533 RESID 65 (K): HA 3.990 3.990 4.330 -0.340 RESID 65 (K): CA 60.130 60.130 58.955 1.175 RESID 65 (K): CB 32.830 32.830 32.657 0.173 RESID 65 (K): H 8.330 8.330 7.550 0.780 RESID 66 (C): N 125.510 125.510 119.267 6.243 RESID 66 (C): HA 4.110 4.110 4.392 -0.282 RESID 66 (C): CA 63.730 63.730 61.695 2.035 RESID 66 (C): CB 30.630 30.630 25.865 4.765 RESID 66 (C): H 8.690 8.690 7.756 0.934 RESID 67 (L): N 125.110 125.110 122.637 2.473 RESID 67 (L): HA 4.030 4.030 4.179 -0.149 RESID 67 (L): CA 58.630 58.630 58.325 0.305 RESID 67 (L): CB 42.230 42.230 42.081 0.148 RESID 67 (L): H 8.460 8.460 8.290 0.170 RESID 68 (K): N 119.210 119.210 117.805 1.405 RESID 68 (K): HA 3.980 3.980 4.196 -0.216 RESID 68 (K): CA 59.030 59.030 57.692 1.338 RESID 68 (K): CB 32.230 32.230 32.373 -0.143 RESID 68 (K): H 7.830 7.830 8.088 -0.258 RESID 69 (F): N 121.710 121.710 119.210 2.500 RESID 69 (F): HA 4.270 4.270 4.193 0.077 RESID 69 (F): CA 60.130 60.130 60.571 -0.441 RESID 69 (F): CB 39.430 39.430 39.655 -0.225 RESID 69 (F): H 7.810 7.810 7.763 0.047 N HA C CA CB H RESID 3 (Q): 2.812 -0.380 ----- 2.174 -0.456 0.400 RESID 4 (D): 4.836 0.324 ----- -1.440 0.168 0.004 RESID 5 (P): ----- -0.472 ----- 0.841 -0.044 ----- RESID 6 (Q): -0.358 -0.209 ----- -0.138 0.894 0.830 RESID 7 (E): -2.724 -0.210 ----- 1.094 -0.146 -1.504 RESID 8 (R): 7.353 0.296 ----- -1.490 2.003 -0.120 RESID 9 (P): ----- -0.155 ----- 0.621 -0.001 ----- RESID 10 (R): 3.698 0.119 ----- 0.637 1.771 -0.073 RESID 11 (K): -0.261 0.338 ----- -0.758 1.237 0.241 RESID 12 (L): -2.607 -0.080 ----- -0.072 0.658 0.977 RESID 13 (P): ----- -0.004 ----- 1.444 -0.563 ----- RESID 14 (Q): 0.289 -0.014 ----- 0.614 0.183 -0.811 RESID 15 (L): 2.729 -0.158 ----- 0.868 0.318 0.107 RESID 16 (C): 0.215 -0.380 ----- 1.334 0.054 0.363 RESID 17 (T): 2.174 -0.114 ----- 0.167 0.438 0.077 RESID 18 (E): 5.047 -0.081 ----- 1.387 0.180 0.358 RESID 19 (L): 1.467 0.060 ----- -0.356 -0.251 0.161 RESID 20 (Q): 3.522 -0.113 ----- -0.376 0.043 0.299 RESID 21 (T): 2.398 0.155 ----- -2.088 0.012 -0.084 RESID 22 (T): -0.756 0.050 ----- -0.513 3.195 0.524 RESID 23 (I): 7.098 -0.351 ----- 0.058 0.941 0.549 RESID 24 (H): 4.414 -0.530 ----- -0.679 -0.154 -0.732 RESID 25 (D): -1.606 0.004 ----- 0.548 1.399 -0.440 RESID 26 (I): 1.078 -0.137 ----- 0.900 -0.397 0.280 RESID 27 (I): 0.964 0.145 ----- -0.275 0.316 -0.068 RESID 28 (L): 0.401 0.064 ----- -0.550 2.000 -0.098 RESID 29 (E): 3.943 -0.334 ----- 0.226 0.938 0.394 RESID 30 (C): 3.431 -0.812 ----- -1.412 4.008 -0.669 RESID 31 (V): 4.861 -0.081 ----- -0.631 -0.346 0.477 RESID 32 (Y): 8.963 -0.022 ----- 0.590 1.276 1.294 RESID 33 (C): 4.763 0.322 ----- 0.463 4.927 0.453 RESID 34 (K): 2.020 -0.095 ----- 0.742 -1.328 0.031 RESID 35 (Q): 3.952 -0.173 ----- 1.220 -1.628 0.241 RESID 36 (Q): 1.014 0.071 ----- 0.010 0.433 0.036 RESID 37 (L): 5.086 -0.196 ----- 2.530 -0.474 0.123 RESID 38 (L): 4.240 -0.176 ----- 0.459 0.075 1.841 RESID 39 (R): 5.880 -0.202 ----- -0.924 -2.518 0.183 RESID 40 (R): -3.409 -0.030 ----- -0.850 2.982 0.065 RESID 41 (E): -0.595 0.054 ----- 0.334 1.526 -0.923 RESID 42 (V): 3.508 -0.378 ----- 1.036 -0.205 0.325 RESID 43 (Y): 0.664 -0.025 ----- 0.271 1.550 -0.071 RESID 44 (D): 0.274 0.258 ----- 0.455 -0.059 1.067 RESID 45 (F): 4.734 -0.260 ----- 1.144 -0.221 -0.028 RESID 46 (A): -0.732 0.221 ----- 0.331 0.008 0.182 RESID 47 (F): 3.475 0.180 ----- 0.014 -1.008 1.129 RESID 48 (R): 1.009 -0.208 ----- 1.792 0.121 -0.107 RESID 49 (D): 0.082 -0.158 ----- 0.283 -0.624 -0.482 RESID 50 (L): -4.282 -0.412 ----- 0.928 -3.860 -1.013 RESID 51 (C): -0.387 -0.237 ----- 1.960 -2.144 -0.348 RESID 52 (I): 1.381 -0.203 ----- -1.891 -0.543 0.002 RESID 53 (V): 3.442 -0.027 ----- -0.547 1.513 0.156 RESID 54 (Y): -0.642 0.252 ----- 0.261 1.427 -0.013 RESID 55 (R): -3.127 0.227 ----- -0.025 1.965 0.319 RESID 56 (D): 1.991 -0.090 ----- 0.913 -0.084 0.481 RESID 57 (G): 0.784 ----- ----- 0.555 ----- 0.362 RESID 58 (N): 1.762 0.257 ----- -0.334 0.695 0.147 RESID 59 (P): ----- 0.543 ----- -0.723 2.651 ----- RESID 60 (Y): -4.314 -0.384 ----- 1.359 0.259 0.369 RESID 61 (A): 3.387 -0.237 ----- -0.633 -1.683 -1.052 RESID 62 (V): 2.104 1.088 ----- 0.068 2.865 -2.129 RESID 63 (C): 5.361 -0.028 ----- 0.472 2.606 0.950 RESID 64 (D): 1.478 -0.049 ----- 1.623 1.844 0.236 RESID 65 (K): 2.533 -0.340 ----- 1.175 0.173 0.780 RESID 66 (C): 6.243 -0.282 ----- 2.035 4.765 0.934 RESID 67 (L): 2.473 -0.149 ----- 0.305 0.148 0.170 RESID 68 (K): 1.405 -0.216 ----- 1.338 -0.143 -0.258 RESID 69 (F): 2.500 0.077 ----- -0.441 -0.225 0.047 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 64 Average Difference: -1.912 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 69 Average Difference: 0.054 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 68 Average Difference: -0.288 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 67 Average Difference: -0.524 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 64 Average Difference: -0.104 +/- 0.640 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 124.426 -2.116 RESID 2 (F): HA 4.620 4.620 4.846 -0.226 RESID 2 (F): CA 57.330 57.330 57.226 0.104 RESID 2 (F): CB 39.430 39.430 40.309 -0.879 RESID 2 (F): H 8.370 8.370 8.494 -0.124 RESID 3 (Q): N 123.510 123.510 124.118 -0.608 RESID 3 (Q): HA 4.190 4.190 4.530 -0.340 RESID 3 (Q): CA 56.030 56.030 54.029 2.001 RESID 3 (Q): CB 29.930 29.930 30.829 -0.899 RESID 3 (Q): H 8.250 8.250 8.047 0.203 RESID 4 (D): N 125.010 125.010 119.119 5.891 RESID 4 (D): HA 4.840 4.840 4.619 0.221 RESID 4 (D): CA 52.030 52.030 53.444 -1.415 RESID 4 (D): CB 41.730 41.730 40.298 1.432 RESID 4 (D): H 8.410 8.410 8.440 -0.030 RESID 5 (P): HA 4.120 4.120 4.406 -0.286 RESID 5 (P): CA 64.130 64.130 62.990 1.140 RESID 5 (P): CB 32.330 32.330 31.851 0.479 RESID 6 (Q): N 119.710 119.710 118.766 0.944 RESID 6 (Q): HA 4.150 4.150 4.095 0.055 RESID 6 (Q): CA 56.630 56.630 54.571 2.059 RESID 6 (Q): CB 29.330 29.330 28.442 0.888 RESID 6 (Q): H 8.430 8.430 7.281 1.149 RESID 7 (E): N 122.110 122.110 122.226 -0.116 RESID 7 (E): HA 4.180 4.180 4.101 0.079 RESID 7 (E): CA 56.130 56.130 57.254 -1.124 RESID 7 (E): CB 30.530 30.530 30.625 -0.095 RESID 7 (E): H 7.940 7.940 8.886 -0.946 RESID 8 (R): N 123.410 123.410 116.518 6.892 RESID 8 (R): HA 4.410 4.410 4.427 -0.017 RESID 8 (R): CA 54.130 54.130 56.055 -1.925 RESID 8 (R): CB 29.330 29.330 28.162 1.168 RESID 8 (R): H 7.670 7.670 8.595 -0.925 RESID 9 (P): HA 4.340 4.340 4.552 -0.212 RESID 9 (P): CA 63.530 63.530 62.468 1.062 RESID 9 (P): CB 32.630 32.630 32.843 -0.213 RESID 10 (R): N 123.810 123.810 117.938 5.872 RESID 10 (R): HA 4.660 4.660 4.718 -0.058 RESID 10 (R): CA 56.830 56.830 55.829 1.001 RESID 10 (R): CB 32.530 32.530 30.794 1.736 RESID 10 (R): H 8.700 8.700 8.837 -0.137 RESID 11 (K): N 118.310 118.310 120.155 -1.845 RESID 11 (K): HA 5.050 5.050 4.676 0.374 RESID 11 (K): CA 53.230 53.230 54.904 -1.674 RESID 11 (K): CB 35.630 35.630 34.339 1.291 RESID 11 (K): H 7.810 7.810 7.435 0.375 RESID 12 (L): N 124.810 124.810 127.786 -2.976 RESID 12 (L): HA 4.150 4.150 4.211 -0.061 RESID 12 (L): CA 59.630 59.630 59.859 -0.229 RESID 12 (L): CB 40.530 40.530 39.915 0.615 RESID 12 (L): H 10.210 10.210 9.087 1.123 RESID 13 (P): HA 4.170 4.170 4.161 0.009 RESID 13 (P): CA 67.330 67.330 65.753 1.577 RESID 13 (P): CB 30.530 30.530 30.983 -0.453 RESID 14 (Q): N 117.710 117.710 117.036 0.674 RESID 14 (Q): HA 4.160 4.160 4.164 -0.004 RESID 14 (Q): CA 59.130 59.130 58.664 0.466 RESID 14 (Q): CB 28.630 28.630 28.213 0.417 RESID 14 (Q): H 7.100 7.100 7.704 -0.604 RESID 15 (L): N 124.610 124.610 122.118 2.492 RESID 15 (L): HA 4.000 4.000 4.109 -0.109 RESID 15 (L): CA 58.630 58.630 57.786 0.844 RESID 15 (L): CB 42.030 42.030 41.589 0.441 RESID 15 (L): H 8.020 8.020 7.894 0.126 RESID 16 (C): N 117.210 117.210 117.334 -0.124 RESID 16 (C): HA 3.730 3.730 4.050 -0.320 RESID 16 (C): CA 64.830 64.830 63.295 1.534 RESID 16 (C): CB 26.230 26.230 26.210 0.020 RESID 16 (C): H 8.410 8.410 7.917 0.493 RESID 17 (T): N 117.710 117.710 116.773 0.937 RESID 17 (T): HA 3.990 3.990 4.057 -0.067 RESID 17 (T): CA 66.830 66.830 66.493 0.337 RESID 17 (T): CB 68.830 68.830 68.400 0.430 RESID 17 (T): H 7.670 7.670 7.655 0.015 RESID 18 (E): N 125.410 125.410 122.131 3.279 RESID 18 (E): HA 4.060 4.060 4.191 -0.131 RESID 18 (E): CA 59.830 59.830 59.208 0.622 RESID 18 (E): CB 29.630 29.630 29.667 -0.037 RESID 18 (E): H 7.980 7.980 7.903 0.077 RESID 19 (L): N 118.810 118.810 118.283 0.527 RESID 19 (L): HA 4.290 4.290 4.447 -0.157 RESID 19 (L): CA 54.930 54.930 55.513 -0.583 RESID 19 (L): CB 42.230 42.230 42.449 -0.219 RESID 19 (L): H 7.990 7.990 7.753 0.237 RESID 20 (Q): N 118.310 118.310 115.211 3.099 RESID 20 (Q): HA 3.940 3.940 4.025 -0.085 RESID 20 (Q): CA 56.630 56.630 56.908 -0.278 RESID 20 (Q): CB 26.130 26.130 26.213 -0.083 RESID 20 (Q): H 7.850 7.850 7.816 0.034 RESID 21 (T): N 115.810 115.810 112.877 2.933 RESID 21 (T): HA 4.920 4.920 4.741 0.179 RESID 21 (T): CA 58.730 58.730 60.571 -1.841 RESID 21 (T): CB 70.330 70.330 70.516 -0.186 RESID 21 (T): H 8.210 8.210 8.271 -0.061 RESID 22 (T): N 112.810 112.810 113.052 -0.242 RESID 22 (T): HA 4.860 4.860 4.808 0.052 RESID 22 (T): CA 59.830 59.830 60.164 -0.334 RESID 22 (T): CB 74.030 74.030 71.386 2.643 RESID 22 (T): H 8.620 8.620 8.057 0.563 RESID 23 (I): N 124.310 124.310 117.541 6.769 RESID 23 (I): HA 3.660 3.660 3.902 -0.242 RESID 23 (I): CA 62.730 62.730 63.126 -0.396 RESID 23 (I): CB 38.230 38.230 37.699 0.531 RESID 23 (I): H 9.020 9.020 8.358 0.662 RESID 24 (H): N 119.210 119.210 113.421 5.789 RESID 24 (H): HA 4.380 4.380 4.769 -0.389 RESID 24 (H): CA 56.430 56.430 56.730 -0.299 RESID 24 (H): CB 30.730 30.730 30.256 0.474 RESID 24 (H): H 6.870 6.870 7.643 -0.773 RESID 25 (D): N 116.510 116.510 118.201 -1.691 RESID 25 (D): HA 4.750 4.750 4.739 0.011 RESID 25 (D): CA 54.430 54.430 54.015 0.415 RESID 25 (D): CB 44.330 44.330 43.118 1.212 RESID 25 (D): H 7.220 7.220 7.648 -0.428 RESID 26 (I): N 123.310 123.310 122.367 0.943 RESID 26 (I): HA 3.900 3.900 3.943 -0.043 RESID 26 (I): CA 63.130 63.130 62.480 0.650 RESID 26 (I): CB 37.930 37.930 38.410 -0.480 RESID 26 (I): H 7.690 7.690 7.635 0.055 RESID 27 (I): N 130.910 130.910 129.261 1.649 RESID 27 (I): HA 4.360 4.360 4.197 0.163 RESID 27 (I): CA 58.830 58.830 59.752 -0.922 RESID 27 (I): CB 37.730 37.730 37.236 0.494 RESID 27 (I): H 8.230 8.230 8.263 -0.033 RESID 28 (L): N 129.310 129.310 128.614 0.696 RESID 28 (L): HA 4.650 4.650 4.568 0.082 RESID 28 (L): CA 52.530 52.530 53.751 -1.221 RESID 28 (L): CB 48.330 48.330 46.070 2.260 RESID 28 (L): H 8.450 8.450 8.550 -0.100 RESID 29 (E): N 121.810 121.810 119.769 2.041 RESID 29 (E): HA 4.660 4.660 4.890 -0.230 RESID 29 (E): CA 53.730 53.730 54.431 -0.701 RESID 29 (E): CB 32.930 32.930 32.809 0.120 RESID 29 (E): H 8.820 8.820 8.620 0.200 RESID 30 (C): N 125.510 125.510 122.144 3.366 RESID 30 (C): HA 4.030 4.030 4.984 -0.954 RESID 30 (C): CA 58.230 58.230 59.638 -1.408 RESID 30 (C): CB 31.830 31.830 27.873 3.957 RESID 30 (C): H 8.240 8.240 8.939 -0.699 RESID 31 (V): N 132.310 132.310 127.187 5.123 RESID 31 (V): HA 3.080 3.080 3.041 0.039 RESID 31 (V): CA 64.330 64.330 64.803 -0.473 RESID 31 (V): CB 31.630 31.630 31.834 -0.204 RESID 31 (V): H 8.880 8.880 8.475 0.405 RESID 32 (Y): N 124.210 124.210 118.681 5.529 RESID 32 (Y): HA 4.450 4.450 4.525 -0.075 RESID 32 (Y): CA 61.030 61.030 61.401 -0.371 RESID 32 (Y): CB 40.030 40.030 38.564 1.466 RESID 32 (Y): H 8.620 8.620 7.602 1.018 RESID 33 (C): N 119.810 119.810 116.359 3.451 RESID 33 (C): HA 4.800 4.800 4.375 0.425 RESID 33 (C): CA 59.330 59.330 60.039 -0.709 RESID 33 (C): CB 32.230 32.230 27.003 5.226 RESID 33 (C): H 8.090 8.090 7.956 0.134 RESID 34 (K): N 119.810 119.810 114.646 5.164 RESID 34 (K): HA 4.160 4.160 4.164 -0.004 RESID 34 (K): CA 57.830 57.830 57.292 0.538 RESID 34 (K): CB 29.230 29.230 29.786 -0.556 RESID 34 (K): H 7.870 7.870 7.955 -0.085 RESID 35 (Q): N 120.610 120.610 115.461 5.149 RESID 35 (Q): HA 4.370 4.370 4.506 -0.136 RESID 35 (Q): CA 55.430 55.430 54.813 0.617 RESID 35 (Q): CB 29.730 29.730 29.637 0.093 RESID 35 (Q): H 8.250 8.250 7.877 0.373 RESID 36 (Q): N 123.610 123.610 120.575 3.035 RESID 36 (Q): HA 4.360 4.360 4.101 0.259 RESID 36 (Q): CA 56.830 56.830 56.325 0.505 RESID 36 (Q): CB 29.430 29.430 29.216 0.214 RESID 36 (Q): H 8.630 8.630 8.487 0.143 RESID 37 (L): N 131.410 131.410 124.896 6.514 RESID 37 (L): HA 4.100 4.100 4.388 -0.288 RESID 37 (L): CA 57.230 57.230 54.914 2.316 RESID 37 (L): CB 42.130 42.130 42.721 -0.591 RESID 37 (L): H 8.830 8.830 8.432 0.398 RESID 38 (L): N 126.410 126.410 123.330 3.080 RESID 38 (L): HA 4.290 4.290 4.484 -0.194 RESID 38 (L): CA 54.330 54.330 53.959 0.371 RESID 38 (L): CB 42.930 42.930 42.833 0.097 RESID 38 (L): H 9.780 9.780 8.049 1.731 RESID 39 (R): N 126.610 126.610 120.605 6.005 RESID 39 (R): HA 3.450 3.450 3.854 -0.404 RESID 39 (R): CA 57.930 57.930 59.007 -1.077 RESID 39 (R): CB 27.030 27.030 29.868 -2.838 RESID 39 (R): H 8.880 8.880 8.757 0.123 RESID 40 (R): N 116.410 116.410 117.304 -0.894 RESID 40 (R): HA 4.000 4.000 4.051 -0.051 RESID 40 (R): CA 58.530 58.530 58.588 -0.058 RESID 40 (R): CB 32.830 32.830 29.216 3.614 RESID 40 (R): H 8.590 8.590 8.300 0.290 RESID 41 (E): N 117.710 117.710 120.134 -2.424 RESID 41 (E): HA 4.260 4.260 4.247 0.013 RESID 41 (E): CA 58.930 58.930 59.241 -0.311 RESID 41 (E): CB 30.530 30.530 29.112 1.418 RESID 41 (E): H 6.800 6.800 7.733 -0.933 RESID 42 (V): N 124.710 124.710 120.252 4.458 RESID 42 (V): HA 3.180 3.180 3.692 -0.512 RESID 42 (V): CA 67.530 67.530 66.517 1.013 RESID 42 (V): CB 31.330 31.330 31.638 -0.308 RESID 42 (V): H 7.760 7.760 7.819 -0.059 RESID 43 (Y): N 118.310 118.310 118.682 -0.372 RESID 43 (Y): HA 4.190 4.190 4.226 -0.036 RESID 43 (Y): CA 59.130 59.130 58.385 0.745 RESID 43 (Y): CB 38.730 38.730 37.373 1.357 RESID 43 (Y): H 7.600 7.600 7.487 0.113 RESID 44 (D): N 120.910 120.910 119.772 1.138 RESID 44 (D): HA 4.710 4.710 4.405 0.305 RESID 44 (D): CA 58.030 58.030 56.938 1.092 RESID 44 (D): CB 40.830 40.830 40.681 0.149 RESID 44 (D): H 8.660 8.660 7.766 0.894 RESID 45 (F): N 125.310 125.310 119.964 5.346 RESID 45 (F): HA 3.930 3.930 4.083 -0.153 RESID 45 (F): CA 62.630 62.630 61.283 1.347 RESID 45 (F): CB 39.030 39.030 39.167 -0.137 RESID 45 (F): H 8.250 8.250 8.319 -0.069 RESID 46 (A): N 119.710 119.710 120.412 -0.702 RESID 46 (A): HA 4.500 4.500 4.152 0.348 RESID 46 (A): CA 54.130 54.130 53.764 0.366 RESID 46 (A): CB 18.730 18.730 18.709 0.021 RESID 46 (A): H 7.790 7.790 7.530 0.260 RESID 47 (F): N 123.210 123.210 118.167 5.043 RESID 47 (F): HA 4.550 4.550 4.354 0.196 RESID 47 (F): CA 60.530 60.530 59.999 0.531 RESID 47 (F): CB 39.030 39.030 39.885 -0.855 RESID 47 (F): H 9.040 9.040 7.620 1.420 RESID 48 (R): N 119.810 119.810 119.305 0.505 RESID 48 (R): HA 4.050 4.050 4.412 -0.362 RESID 48 (R): CA 57.130 57.130 55.516 1.615 RESID 48 (R): CB 31.030 31.030 30.927 0.103 RESID 48 (R): H 8.100 8.100 7.460 0.640 RESID 49 (D): N 120.910 120.910 118.339 2.571 RESID 49 (D): HA 4.450 4.450 4.564 -0.114 RESID 49 (D): CA 54.530 54.530 53.335 1.195 RESID 49 (D): CB 39.930 39.930 40.283 -0.353 RESID 49 (D): H 8.010 8.010 8.378 -0.368 RESID 50 (L): N 118.510 118.510 120.385 -1.875 RESID 50 (L): HA 4.170 4.170 4.254 -0.084 RESID 50 (L): CA 54.230 54.230 55.511 -1.281 RESID 50 (L): CB 41.230 41.230 43.094 -1.864 RESID 50 (L): H 6.720 6.720 7.769 -1.049 RESID 51 (C): N 117.410 117.410 119.542 -2.132 RESID 51 (C): HA 4.910 4.910 4.839 0.071 RESID 51 (C): CA 58.730 58.730 56.528 2.202 RESID 51 (C): CB 28.730 28.730 30.269 -1.539 RESID 51 (C): H 8.030 8.030 8.091 -0.061 RESID 52 (I): N 125.110 125.110 122.742 2.368 RESID 52 (I): HA 3.990 3.990 4.250 -0.260 RESID 52 (I): CA 59.930 59.930 62.054 -2.124 RESID 52 (I): CB 37.730 37.730 38.178 -0.448 RESID 52 (I): H 8.450 8.450 8.384 0.066 RESID 53 (V): N 127.010 127.010 124.875 2.135 RESID 53 (V): HA 4.350 4.350 4.400 -0.050 RESID 53 (V): CA 60.630 60.630 61.269 -0.639 RESID 53 (V): CB 34.230 34.230 31.955 2.275 RESID 53 (V): H 8.120 8.120 8.122 -0.002 RESID 54 (Y): N 125.010 125.010 128.654 -3.644 RESID 54 (Y): HA 5.380 5.380 5.023 0.357 RESID 54 (Y): CA 57.430 57.430 57.956 -0.526 RESID 54 (Y): CB 41.030 41.030 38.856 2.174 RESID 54 (Y): H 8.710 8.710 8.678 0.032 RESID 55 (R): N 123.810 123.810 126.348 -2.538 RESID 55 (R): HA 4.630 4.630 4.469 0.161 RESID 55 (R): CA 55.330 55.330 55.420 -0.090 RESID 55 (R): CB 32.830 32.830 30.994 1.836 RESID 55 (R): H 8.860 8.860 8.254 0.606 RESID 56 (D): N 129.110 129.110 125.891 3.219 RESID 56 (D): HA 4.300 4.300 4.332 -0.032 RESID 56 (D): CA 55.730 55.730 56.284 -0.554 RESID 56 (D): CB 40.130 40.130 40.276 -0.146 RESID 56 (D): H 9.630 9.630 8.996 0.633 RESID 57 (G): N 104.510 104.510 105.818 -1.308 RESID 57 (G): CA 45.630 45.630 45.603 0.027 RESID 57 (G): H 8.710 8.710 8.373 0.337 RESID 58 (N): N 122.110 122.110 118.723 3.387 RESID 58 (N): HA 5.380 5.380 5.243 0.137 RESID 58 (N): CA 50.330 50.330 50.179 0.151 RESID 58 (N): CB 40.430 40.430 41.771 -1.341 RESID 58 (N): H 8.130 8.130 7.898 0.232 RESID 59 (P): HA 3.770 3.770 3.611 0.159 RESID 59 (P): CA 62.030 62.030 62.577 -0.547 RESID 59 (P): CB 33.430 33.430 30.328 3.103 RESID 60 (Y): N 119.910 119.910 125.047 -5.137 RESID 60 (Y): HA 4.350 4.350 4.615 -0.265 RESID 60 (Y): CA 58.130 58.130 57.590 0.540 RESID 60 (Y): CB 43.430 43.430 41.176 2.254 RESID 60 (Y): H 8.580 8.580 8.067 0.513 RESID 61 (A): N 123.710 123.710 120.552 3.158 RESID 61 (A): HA 4.380 4.380 4.391 -0.011 RESID 61 (A): CA 49.330 49.330 49.799 -0.469 RESID 61 (A): CB 20.230 20.230 21.549 -1.319 RESID 61 (A): H 7.980 7.980 9.027 -1.047 RESID 62 (V): N 120.610 120.610 118.890 1.720 RESID 62 (V): HA 5.480 5.480 4.294 1.186 RESID 62 (V): CA 61.330 61.330 60.905 0.425 RESID 62 (V): CB 36.230 36.230 33.061 3.169 RESID 62 (V): H 6.330 6.330 7.757 -1.427 RESID 63 (C): N 130.310 130.310 124.664 5.646 RESID 63 (C): HA 4.560 4.560 4.532 0.028 RESID 63 (C): CA 58.430 58.430 57.886 0.544 RESID 63 (C): CB 31.030 31.030 27.975 3.055 RESID 63 (C): H 9.420 9.420 8.742 0.678 RESID 64 (D): N 121.110 121.110 121.369 -0.259 RESID 64 (D): HA 4.410 4.410 4.286 0.124 RESID 64 (D): CA 58.430 58.430 58.122 0.308 RESID 64 (D): CB 42.530 42.530 40.734 1.796 RESID 64 (D): H 9.040 9.040 8.849 0.191 RESID 65 (K): N 121.910 121.910 118.239 3.671 RESID 65 (K): HA 3.990 3.990 4.064 -0.074 RESID 65 (K): CA 60.130 60.130 59.501 0.629 RESID 65 (K): CB 32.830 32.830 32.336 0.494 RESID 65 (K): H 8.330 8.330 8.531 -0.201 RESID 66 (C): N 125.510 125.510 117.645 7.865 RESID 66 (C): HA 4.110 4.110 4.745 -0.635 RESID 66 (C): CA 63.730 63.730 61.063 2.667 RESID 66 (C): CB 30.630 30.630 26.478 4.152 RESID 66 (C): H 8.690 8.690 8.133 0.557 RESID 67 (L): N 125.110 125.110 121.342 3.768 RESID 67 (L): HA 4.030 4.030 4.099 -0.069 RESID 67 (L): CA 58.630 58.630 58.018 0.612 RESID 67 (L): CB 42.230 42.230 42.013 0.217 RESID 67 (L): H 8.460 8.460 8.528 -0.068 RESID 68 (K): N 119.210 119.210 117.569 1.641 RESID 68 (K): HA 3.980 3.980 4.127 -0.147 RESID 68 (K): CA 59.030 59.030 58.392 0.638 RESID 68 (K): CB 32.230 32.230 32.190 0.040 RESID 68 (K): H 7.830 7.830 7.702 0.128 RESID 69 (F): N 121.710 121.710 117.977 3.733 RESID 69 (F): HA 4.270 4.270 4.357 -0.087 RESID 69 (F): CA 60.130 60.130 59.902 0.228 RESID 69 (F): CB 39.430 39.430 39.207 0.223 RESID 69 (F): H 7.810 7.810 7.538 0.272 N HA C CA CB H RESID 3 (Q): -0.608 -0.340 ----- 2.001 -0.899 0.203 RESID 4 (D): 5.891 0.221 ----- -1.415 1.432 -0.030 RESID 5 (P): ----- -0.286 ----- 1.140 0.479 ----- RESID 6 (Q): 0.944 0.055 ----- 2.059 0.888 1.149 RESID 7 (E): -0.116 0.079 ----- -1.124 -0.095 -0.946 RESID 8 (R): 6.892 -0.017 ----- -1.925 1.168 -0.925 RESID 9 (P): ----- -0.212 ----- 1.062 -0.213 ----- RESID 10 (R): 5.872 -0.058 ----- 1.001 1.736 -0.137 RESID 11 (K): -1.845 0.374 ----- -1.674 1.291 0.375 RESID 12 (L): -2.976 -0.061 ----- -0.229 0.615 1.123 RESID 13 (P): ----- 0.009 ----- 1.577 -0.453 ----- RESID 14 (Q): 0.674 -0.004 ----- 0.466 0.417 -0.604 RESID 15 (L): 2.492 -0.109 ----- 0.844 0.441 0.126 RESID 16 (C): -0.124 -0.320 ----- 1.534 0.020 0.493 RESID 17 (T): 0.937 -0.067 ----- 0.337 0.430 0.015 RESID 18 (E): 3.279 -0.131 ----- 0.622 -0.037 0.077 RESID 19 (L): 0.527 -0.157 ----- -0.583 -0.219 0.237 RESID 20 (Q): 3.099 -0.085 ----- -0.278 -0.083 0.034 RESID 21 (T): 2.933 0.179 ----- -1.841 -0.186 -0.061 RESID 22 (T): -0.242 0.052 ----- -0.334 2.643 0.563 RESID 23 (I): 6.769 -0.242 ----- -0.396 0.531 0.662 RESID 24 (H): 5.789 -0.389 ----- -0.299 0.474 -0.773 RESID 25 (D): -1.691 0.011 ----- 0.415 1.212 -0.428 RESID 26 (I): 0.943 -0.043 ----- 0.650 -0.480 0.055 RESID 27 (I): 1.649 0.163 ----- -0.922 0.494 -0.033 RESID 28 (L): 0.696 0.082 ----- -1.221 2.260 -0.100 RESID 29 (E): 2.041 -0.230 ----- -0.701 0.120 0.200 RESID 30 (C): 3.366 -0.954 ----- -1.408 3.957 -0.699 RESID 31 (V): 5.123 0.039 ----- -0.473 -0.204 0.405 RESID 32 (Y): 5.529 -0.075 ----- -0.371 1.466 1.018 RESID 33 (C): 3.451 0.425 ----- -0.709 5.226 0.134 RESID 34 (K): 5.164 -0.004 ----- 0.538 -0.556 -0.085 RESID 35 (Q): 5.149 -0.136 ----- 0.617 0.093 0.373 RESID 36 (Q): 3.035 0.259 ----- 0.505 0.214 0.143 RESID 37 (L): 6.514 -0.288 ----- 2.316 -0.591 0.398 RESID 38 (L): 3.080 -0.194 ----- 0.371 0.097 1.731 RESID 39 (R): 6.005 -0.404 ----- -1.077 -2.838 0.123 RESID 40 (R): -0.894 -0.051 ----- -0.058 3.614 0.290 RESID 41 (E): -2.424 0.013 ----- -0.311 1.418 -0.933 RESID 42 (V): 4.458 -0.512 ----- 1.013 -0.308 -0.059 RESID 43 (Y): -0.372 -0.036 ----- 0.745 1.357 0.113 RESID 44 (D): 1.138 0.305 ----- 1.092 0.149 0.894 RESID 45 (F): 5.346 -0.153 ----- 1.347 -0.137 -0.069 RESID 46 (A): -0.702 0.348 ----- 0.366 0.021 0.260 RESID 47 (F): 5.043 0.196 ----- 0.531 -0.855 1.420 RESID 48 (R): 0.505 -0.362 ----- 1.615 0.103 0.640 RESID 49 (D): 2.571 -0.114 ----- 1.195 -0.353 -0.368 RESID 50 (L): -1.875 -0.084 ----- -1.281 -1.864 -1.049 RESID 51 (C): -2.132 0.071 ----- 2.202 -1.539 -0.061 RESID 52 (I): 2.368 -0.260 ----- -2.124 -0.448 0.066 RESID 53 (V): 2.135 -0.050 ----- -0.639 2.275 -0.002 RESID 54 (Y): -3.644 0.357 ----- -0.526 2.174 0.032 RESID 55 (R): -2.538 0.161 ----- -0.090 1.836 0.606 RESID 56 (D): 3.219 -0.032 ----- -0.554 -0.146 0.633 RESID 57 (G): -1.308 ----- ----- 0.027 ----- 0.337 RESID 58 (N): 3.387 0.137 ----- 0.151 -1.341 0.232 RESID 59 (P): ----- 0.159 ----- -0.547 3.103 ----- RESID 60 (Y): -5.137 -0.265 ----- 0.540 2.254 0.513 RESID 61 (A): 3.158 -0.011 ----- -0.469 -1.319 -1.047 RESID 62 (V): 1.720 1.186 ----- 0.425 3.169 -1.427 RESID 63 (C): 5.646 0.028 ----- 0.544 3.055 0.678 RESID 64 (D): -0.259 0.124 ----- 0.308 1.796 0.191 RESID 65 (K): 3.671 -0.074 ----- 0.629 0.494 -0.201 RESID 66 (C): 7.865 -0.635 ----- 2.667 4.152 0.557 RESID 67 (L): 3.768 -0.069 ----- 0.612 0.217 -0.068 RESID 68 (K): 1.641 -0.147 ----- 0.638 0.040 0.128 RESID 69 (F): 3.733 -0.087 ----- 0.228 0.223 0.272 DATA CS_STAT_INFO N RMS: 3.581 ppm Count: 64 Average Difference: -2.003 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 69 Average Difference: 0.048 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 68 Average Difference: -0.168 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 67 Average Difference: -0.643 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 64 Average Difference: -0.114 +/- 0.589 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.934 -0.624 RESID 2 (F): HA 4.620 4.620 4.899 -0.279 RESID 2 (F): CA 57.330 57.330 58.830 -1.500 RESID 2 (F): CB 39.430 39.430 41.621 -2.191 RESID 2 (F): H 8.370 8.370 8.618 -0.248 RESID 3 (Q): N 123.510 123.510 122.994 0.516 RESID 3 (Q): HA 4.190 4.190 4.480 -0.290 RESID 3 (Q): CA 56.030 56.030 53.817 2.213 RESID 3 (Q): CB 29.930 29.930 30.237 -0.307 RESID 3 (Q): H 8.250 8.250 7.789 0.461 RESID 4 (D): N 125.010 125.010 120.127 4.883 RESID 4 (D): HA 4.840 4.840 4.582 0.258 RESID 4 (D): CA 52.030 52.030 53.249 -1.219 RESID 4 (D): CB 41.730 41.730 41.349 0.381 RESID 4 (D): H 8.410 8.410 8.333 0.077 RESID 5 (P): HA 4.120 4.120 4.308 -0.188 RESID 5 (P): CA 64.130 64.130 63.517 0.613 RESID 5 (P): CB 32.330 32.330 32.447 -0.117 RESID 6 (Q): N 119.710 119.710 118.583 1.127 RESID 6 (Q): HA 4.150 4.150 4.128 0.022 RESID 6 (Q): CA 56.630 56.630 56.249 0.381 RESID 6 (Q): CB 29.330 29.330 27.636 1.694 RESID 6 (Q): H 8.430 8.430 7.518 0.912 RESID 7 (E): N 122.110 122.110 124.563 -2.453 RESID 7 (E): HA 4.180 4.180 4.278 -0.098 RESID 7 (E): CA 56.130 56.130 55.439 0.691 RESID 7 (E): CB 30.530 30.530 30.622 -0.092 RESID 7 (E): H 7.940 7.940 9.361 -1.421 RESID 8 (R): N 123.410 123.410 116.409 7.001 RESID 8 (R): HA 4.410 4.410 4.274 0.136 RESID 8 (R): CA 54.130 54.130 55.743 -1.613 RESID 8 (R): CB 29.330 29.330 27.449 1.881 RESID 8 (R): H 7.670 7.670 8.698 -1.028 RESID 9 (P): HA 4.340 4.340 4.657 -0.317 RESID 9 (P): CA 63.530 63.530 62.310 1.220 RESID 9 (P): CB 32.630 32.630 32.718 -0.088 RESID 10 (R): N 123.810 123.810 118.665 5.145 RESID 10 (R): HA 4.660 4.660 4.700 -0.040 RESID 10 (R): CA 56.830 56.830 55.898 0.932 RESID 10 (R): CB 32.530 32.530 30.785 1.745 RESID 10 (R): H 8.700 8.700 8.806 -0.106 RESID 11 (K): N 118.310 118.310 120.273 -1.963 RESID 11 (K): HA 5.050 5.050 4.747 0.303 RESID 11 (K): CA 53.230 53.230 53.541 -0.311 RESID 11 (K): CB 35.630 35.630 33.161 2.469 RESID 11 (K): H 7.810 7.810 7.759 0.051 RESID 12 (L): N 124.810 124.810 128.746 -3.936 RESID 12 (L): HA 4.150 4.150 4.242 -0.092 RESID 12 (L): CA 59.630 59.630 59.851 -0.221 RESID 12 (L): CB 40.530 40.530 39.903 0.627 RESID 12 (L): H 10.210 10.210 9.256 0.954 RESID 13 (P): HA 4.170 4.170 4.080 0.090 RESID 13 (P): CA 67.330 67.330 65.856 1.474 RESID 13 (P): CB 30.530 30.530 30.998 -0.468 RESID 14 (Q): N 117.710 117.710 116.828 0.882 RESID 14 (Q): HA 4.160 4.160 4.167 -0.007 RESID 14 (Q): CA 59.130 59.130 58.324 0.806 RESID 14 (Q): CB 28.630 28.630 28.640 -0.010 RESID 14 (Q): H 7.100 7.100 7.564 -0.464 RESID 15 (L): N 124.610 124.610 122.348 2.262 RESID 15 (L): HA 4.000 4.000 4.167 -0.167 RESID 15 (L): CA 58.630 58.630 57.942 0.688 RESID 15 (L): CB 42.030 42.030 41.704 0.326 RESID 15 (L): H 8.020 8.020 7.978 0.042 RESID 16 (C): N 117.210 117.210 116.643 0.567 RESID 16 (C): HA 3.730 3.730 4.095 -0.365 RESID 16 (C): CA 64.830 64.830 63.560 1.270 RESID 16 (C): CB 26.230 26.230 26.344 -0.114 RESID 16 (C): H 8.410 8.410 8.376 0.034 RESID 17 (T): N 117.710 117.710 115.770 1.940 RESID 17 (T): HA 3.990 3.990 4.129 -0.139 RESID 17 (T): CA 66.830 66.830 66.453 0.377 RESID 17 (T): CB 68.830 68.830 68.331 0.499 RESID 17 (T): H 7.670 7.670 7.609 0.061 RESID 18 (E): N 125.410 125.410 121.111 4.299 RESID 18 (E): HA 4.060 4.060 4.153 -0.093 RESID 18 (E): CA 59.830 59.830 59.142 0.689 RESID 18 (E): CB 29.630 29.630 29.626 0.004 RESID 18 (E): H 7.980 7.980 7.740 0.240 RESID 19 (L): N 118.810 118.810 118.659 0.151 RESID 19 (L): HA 4.290 4.290 4.349 -0.059 RESID 19 (L): CA 54.930 54.930 55.887 -0.957 RESID 19 (L): CB 42.230 42.230 42.650 -0.420 RESID 19 (L): H 7.990 7.990 8.005 -0.015 RESID 20 (Q): N 118.310 118.310 116.490 1.820 RESID 20 (Q): HA 3.940 3.940 4.018 -0.078 RESID 20 (Q): CA 56.630 56.630 57.132 -0.502 RESID 20 (Q): CB 26.130 26.130 26.397 -0.267 RESID 20 (Q): H 7.850 7.850 7.568 0.282 RESID 21 (T): N 115.810 115.810 113.409 2.401 RESID 21 (T): HA 4.920 4.920 4.782 0.138 RESID 21 (T): CA 58.730 58.730 61.005 -2.275 RESID 21 (T): CB 70.330 70.330 70.591 -0.261 RESID 21 (T): H 8.210 8.210 8.521 -0.311 RESID 22 (T): N 112.810 112.810 112.752 0.058 RESID 22 (T): HA 4.860 4.860 4.774 0.086 RESID 22 (T): CA 59.830 59.830 59.680 0.150 RESID 22 (T): CB 74.030 74.030 70.757 3.273 RESID 22 (T): H 8.620 8.620 8.038 0.582 RESID 23 (I): N 124.310 124.310 118.683 5.627 RESID 23 (I): HA 3.660 3.660 3.768 -0.108 RESID 23 (I): CA 62.730 62.730 63.157 -0.427 RESID 23 (I): CB 38.230 38.230 37.812 0.418 RESID 23 (I): H 9.020 9.020 8.360 0.660 RESID 24 (H): N 119.210 119.210 112.790 6.420 RESID 24 (H): HA 4.380 4.380 4.690 -0.310 RESID 24 (H): CA 56.430 56.430 56.266 0.165 RESID 24 (H): CB 30.730 30.730 29.509 1.221 RESID 24 (H): H 6.870 6.870 7.442 -0.572 RESID 25 (D): N 116.510 116.510 119.073 -2.563 RESID 25 (D): HA 4.750 4.750 4.681 0.069 RESID 25 (D): CA 54.430 54.430 54.386 0.044 RESID 25 (D): CB 44.330 44.330 43.128 1.202 RESID 25 (D): H 7.220 7.220 7.621 -0.401 RESID 26 (I): N 123.310 123.310 122.576 0.734 RESID 26 (I): HA 3.900 3.900 3.955 -0.055 RESID 26 (I): CA 63.130 63.130 62.536 0.594 RESID 26 (I): CB 37.930 37.930 38.440 -0.510 RESID 26 (I): H 7.690 7.690 7.709 -0.019 RESID 27 (I): N 130.910 130.910 129.699 1.211 RESID 27 (I): HA 4.360 4.360 4.218 0.142 RESID 27 (I): CA 58.830 58.830 59.004 -0.174 RESID 27 (I): CB 37.730 37.730 37.267 0.463 RESID 27 (I): H 8.230 8.230 8.152 0.078 RESID 28 (L): N 129.310 129.310 128.356 0.954 RESID 28 (L): HA 4.650 4.650 4.458 0.192 RESID 28 (L): CA 52.530 52.530 53.670 -1.140 RESID 28 (L): CB 48.330 48.330 44.936 3.394 RESID 28 (L): H 8.450 8.450 8.418 0.032 RESID 29 (E): N 121.810 121.810 120.675 1.135 RESID 29 (E): HA 4.660 4.660 4.936 -0.276 RESID 29 (E): CA 53.730 53.730 53.953 -0.223 RESID 29 (E): CB 32.930 32.930 33.067 -0.137 RESID 29 (E): H 8.820 8.820 8.674 0.146 RESID 30 (C): N 125.510 125.510 124.075 1.435 RESID 30 (C): HA 4.030 4.030 4.979 -0.949 RESID 30 (C): CA 58.230 58.230 59.271 -1.041 RESID 30 (C): CB 31.830 31.830 27.633 4.197 RESID 30 (C): H 8.240 8.240 8.860 -0.620 RESID 31 (V): N 132.310 132.310 128.042 4.268 RESID 31 (V): HA 3.080 3.080 3.442 -0.362 RESID 31 (V): CA 64.330 64.330 63.988 0.342 RESID 31 (V): CB 31.630 31.630 32.094 -0.464 RESID 31 (V): H 8.880 8.880 8.279 0.601 RESID 32 (Y): N 124.210 124.210 119.348 4.862 RESID 32 (Y): HA 4.450 4.450 4.393 0.057 RESID 32 (Y): CA 61.030 61.030 61.985 -0.955 RESID 32 (Y): CB 40.030 40.030 38.268 1.762 RESID 32 (Y): H 8.620 8.620 7.517 1.103 RESID 33 (C): N 119.810 119.810 112.588 7.222 RESID 33 (C): HA 4.800 4.800 4.447 0.353 RESID 33 (C): CA 59.330 59.330 57.934 1.396 RESID 33 (C): CB 32.230 32.230 27.064 5.166 RESID 33 (C): H 8.090 8.090 7.711 0.379 RESID 34 (K): N 119.810 119.810 118.712 1.098 RESID 34 (K): HA 4.160 4.160 4.019 0.141 RESID 34 (K): CA 57.830 57.830 56.854 0.976 RESID 34 (K): CB 29.230 29.230 30.533 -1.303 RESID 34 (K): H 7.870 7.870 8.172 -0.302 RESID 35 (Q): N 120.610 120.610 117.568 3.042 RESID 35 (Q): HA 4.370 4.370 4.535 -0.165 RESID 35 (Q): CA 55.430 55.430 54.614 0.817 RESID 35 (Q): CB 29.730 29.730 31.344 -1.614 RESID 35 (Q): H 8.250 8.250 8.052 0.198 RESID 36 (Q): N 123.610 123.610 123.040 0.570 RESID 36 (Q): HA 4.360 4.360 4.384 -0.024 RESID 36 (Q): CA 56.830 56.830 56.478 0.352 RESID 36 (Q): CB 29.430 29.430 28.961 0.469 RESID 36 (Q): H 8.630 8.630 8.581 0.049 RESID 37 (L): N 131.410 131.410 127.314 4.096 RESID 37 (L): HA 4.100 4.100 4.358 -0.258 RESID 37 (L): CA 57.230 57.230 54.648 2.582 RESID 37 (L): CB 42.130 42.130 42.616 -0.486 RESID 37 (L): H 8.830 8.830 8.885 -0.055 RESID 38 (L): N 126.410 126.410 122.249 4.161 RESID 38 (L): HA 4.290 4.290 4.378 -0.088 RESID 38 (L): CA 54.330 54.330 54.142 0.188 RESID 38 (L): CB 42.930 42.930 43.947 -1.016 RESID 38 (L): H 9.780 9.780 8.516 1.264 RESID 39 (R): N 126.610 126.610 122.180 4.430 RESID 39 (R): HA 3.450 3.450 3.663 -0.213 RESID 39 (R): CA 57.930 57.930 59.010 -1.080 RESID 39 (R): CB 27.030 27.030 29.357 -2.327 RESID 39 (R): H 8.880 8.880 8.673 0.207 RESID 40 (R): N 116.410 116.410 119.643 -3.233 RESID 40 (R): HA 4.000 4.000 4.029 -0.029 RESID 40 (R): CA 58.530 58.530 59.288 -0.758 RESID 40 (R): CB 32.830 32.830 29.857 2.974 RESID 40 (R): H 8.590 8.590 8.491 0.099 RESID 41 (E): N 117.710 117.710 118.075 -0.365 RESID 41 (E): HA 4.260 4.260 4.271 -0.011 RESID 41 (E): CA 58.930 58.930 58.222 0.708 RESID 41 (E): CB 30.530 30.530 29.449 1.081 RESID 41 (E): H 6.800 6.800 7.817 -1.017 RESID 42 (V): N 124.710 124.710 120.955 3.755 RESID 42 (V): HA 3.180 3.180 3.618 -0.438 RESID 42 (V): CA 67.530 67.530 66.605 0.925 RESID 42 (V): CB 31.330 31.330 31.488 -0.158 RESID 42 (V): H 7.760 7.760 7.894 -0.134 RESID 43 (Y): N 118.310 118.310 117.985 0.325 RESID 43 (Y): HA 4.190 4.190 4.303 -0.113 RESID 43 (Y): CA 59.130 59.130 59.154 -0.024 RESID 43 (Y): CB 38.730 38.730 37.320 1.410 RESID 43 (Y): H 7.600 7.600 8.050 -0.450 RESID 44 (D): N 120.910 120.910 120.199 0.711 RESID 44 (D): HA 4.710 4.710 4.507 0.203 RESID 44 (D): CA 58.030 58.030 56.806 1.224 RESID 44 (D): CB 40.830 40.830 40.563 0.267 RESID 44 (D): H 8.660 8.660 7.806 0.854 RESID 45 (F): N 125.310 125.310 119.987 5.323 RESID 45 (F): HA 3.930 3.930 4.211 -0.281 RESID 45 (F): CA 62.630 62.630 61.402 1.228 RESID 45 (F): CB 39.030 39.030 39.350 -0.320 RESID 45 (F): H 8.250 8.250 7.853 0.397 RESID 46 (A): N 119.710 119.710 120.869 -1.159 RESID 46 (A): HA 4.500 4.500 4.296 0.204 RESID 46 (A): CA 54.130 54.130 53.627 0.503 RESID 46 (A): CB 18.730 18.730 18.750 -0.020 RESID 46 (A): H 7.790 7.790 7.496 0.294 RESID 47 (F): N 123.210 123.210 117.915 5.295 RESID 47 (F): HA 4.550 4.550 4.349 0.201 RESID 47 (F): CA 60.530 60.530 60.625 -0.095 RESID 47 (F): CB 39.030 39.030 39.690 -0.660 RESID 47 (F): H 9.040 9.040 7.984 1.056 RESID 48 (R): N 119.810 119.810 118.229 1.581 RESID 48 (R): HA 4.050 4.050 4.529 -0.479 RESID 48 (R): CA 57.130 57.130 54.082 3.048 RESID 48 (R): CB 31.030 31.030 31.976 -0.946 RESID 48 (R): H 8.100 8.100 7.519 0.581 RESID 49 (D): N 120.910 120.910 121.967 -1.057 RESID 49 (D): HA 4.450 4.450 4.601 -0.151 RESID 49 (D): CA 54.530 54.530 54.245 0.285 RESID 49 (D): CB 39.930 39.930 39.795 0.135 RESID 49 (D): H 8.010 8.010 8.639 -0.629 RESID 50 (L): N 118.510 118.510 124.312 -5.802 RESID 50 (L): HA 4.170 4.170 4.677 -0.507 RESID 50 (L): CA 54.230 54.230 53.389 0.841 RESID 50 (L): CB 41.230 41.230 45.363 -4.133 RESID 50 (L): H 6.720 6.720 7.606 -0.886 RESID 51 (C): N 117.410 117.410 117.707 -0.297 RESID 51 (C): HA 4.910 4.910 5.509 -0.599 RESID 51 (C): CA 58.730 58.730 57.786 0.944 RESID 51 (C): CB 28.730 28.730 30.913 -2.183 RESID 51 (C): H 8.030 8.030 8.394 -0.364 RESID 52 (I): N 125.110 125.110 123.852 1.258 RESID 52 (I): HA 3.990 3.990 4.211 -0.221 RESID 52 (I): CA 59.930 59.930 61.752 -1.823 RESID 52 (I): CB 37.730 37.730 38.511 -0.781 RESID 52 (I): H 8.450 8.450 8.416 0.034 RESID 53 (V): N 127.010 127.010 121.946 5.064 RESID 53 (V): HA 4.350 4.350 4.525 -0.175 RESID 53 (V): CA 60.630 60.630 60.688 -0.058 RESID 53 (V): CB 34.230 34.230 33.389 0.841 RESID 53 (V): H 8.120 8.120 8.046 0.074 RESID 54 (Y): N 125.010 125.010 124.591 0.419 RESID 54 (Y): HA 5.380 5.380 5.122 0.258 RESID 54 (Y): CA 57.430 57.430 56.822 0.608 RESID 54 (Y): CB 41.030 41.030 39.520 1.510 RESID 54 (Y): H 8.710 8.710 8.651 0.059 RESID 55 (R): N 123.810 123.810 126.207 -2.397 RESID 55 (R): HA 4.630 4.630 4.388 0.242 RESID 55 (R): CA 55.330 55.330 55.843 -0.513 RESID 55 (R): CB 32.830 32.830 30.352 2.478 RESID 55 (R): H 8.860 8.860 8.354 0.506 RESID 56 (D): N 129.110 129.110 126.068 3.042 RESID 56 (D): HA 4.300 4.300 4.319 -0.019 RESID 56 (D): CA 55.730 55.730 56.124 -0.394 RESID 56 (D): CB 40.130 40.130 40.173 -0.043 RESID 56 (D): H 9.630 9.630 8.833 0.797 RESID 57 (G): N 104.510 104.510 106.644 -2.134 RESID 57 (G): CA 45.630 45.630 45.488 0.142 RESID 57 (G): H 8.710 8.710 8.353 0.357 RESID 58 (N): N 122.110 122.110 118.211 3.899 RESID 58 (N): HA 5.380 5.380 5.115 0.265 RESID 58 (N): CA 50.330 50.330 49.747 0.583 RESID 58 (N): CB 40.430 40.430 41.325 -0.895 RESID 58 (N): H 8.130 8.130 7.630 0.500 RESID 59 (P): HA 3.770 3.770 3.174 0.596 RESID 59 (P): CA 62.030 62.030 62.485 -0.455 RESID 59 (P): CB 33.430 33.430 30.815 2.615 RESID 60 (Y): N 119.910 119.910 123.799 -3.889 RESID 60 (Y): HA 4.350 4.350 4.688 -0.338 RESID 60 (Y): CA 58.130 58.130 56.316 1.814 RESID 60 (Y): CB 43.430 43.430 42.591 0.839 RESID 60 (Y): H 8.580 8.580 8.257 0.323 RESID 61 (A): N 123.710 123.710 120.995 2.715 RESID 61 (A): HA 4.380 4.380 4.471 -0.091 RESID 61 (A): CA 49.330 49.330 49.778 -0.448 RESID 61 (A): CB 20.230 20.230 21.310 -1.080 RESID 61 (A): H 7.980 7.980 8.920 -0.940 RESID 62 (V): N 120.610 120.610 117.349 3.261 RESID 62 (V): HA 5.480 5.480 4.507 0.973 RESID 62 (V): CA 61.330 61.330 60.777 0.553 RESID 62 (V): CB 36.230 36.230 34.005 2.225 RESID 62 (V): H 6.330 6.330 8.297 -1.967 RESID 63 (C): N 130.310 130.310 123.746 6.564 RESID 63 (C): HA 4.560 4.560 4.626 -0.066 RESID 63 (C): CA 58.430 58.430 57.633 0.797 RESID 63 (C): CB 31.030 31.030 29.362 1.668 RESID 63 (C): H 9.420 9.420 8.606 0.814 RESID 64 (D): N 121.110 121.110 121.028 0.082 RESID 64 (D): HA 4.410 4.410 4.309 0.101 RESID 64 (D): CA 58.430 58.430 57.714 0.716 RESID 64 (D): CB 42.530 42.530 41.112 1.418 RESID 64 (D): H 9.040 9.040 9.136 -0.096 RESID 65 (K): N 121.910 121.910 118.811 3.099 RESID 65 (K): HA 3.990 3.990 4.307 -0.317 RESID 65 (K): CA 60.130 60.130 59.470 0.660 RESID 65 (K): CB 32.830 32.830 32.433 0.397 RESID 65 (K): H 8.330 8.330 8.310 0.020 RESID 66 (C): N 125.510 125.510 119.031 6.479 RESID 66 (C): HA 4.110 4.110 4.437 -0.327 RESID 66 (C): CA 63.730 63.730 60.880 2.850 RESID 66 (C): CB 30.630 30.630 25.714 4.916 RESID 66 (C): H 8.690 8.690 7.855 0.835 RESID 67 (L): N 125.110 125.110 121.941 3.169 RESID 67 (L): HA 4.030 4.030 4.140 -0.110 RESID 67 (L): CA 58.630 58.630 58.276 0.354 RESID 67 (L): CB 42.230 42.230 42.101 0.129 RESID 67 (L): H 8.460 8.460 8.422 0.038 RESID 68 (K): N 119.210 119.210 117.309 1.901 RESID 68 (K): HA 3.980 3.980 4.198 -0.218 RESID 68 (K): CA 59.030 59.030 57.504 1.526 RESID 68 (K): CB 32.230 32.230 32.218 0.012 RESID 68 (K): H 7.830 7.830 7.658 0.172 RESID 69 (F): N 121.710 121.710 119.221 2.489 RESID 69 (F): HA 4.270 4.270 4.236 0.034 RESID 69 (F): CA 60.130 60.130 60.674 -0.544 RESID 69 (F): CB 39.430 39.430 39.580 -0.150 RESID 69 (F): H 7.810 7.810 7.839 -0.029 N HA C CA CB H RESID 3 (Q): 0.516 -0.290 ----- 2.213 -0.307 0.461 RESID 4 (D): 4.883 0.258 ----- -1.219 0.381 0.077 RESID 5 (P): ----- -0.188 ----- 0.613 -0.117 ----- RESID 6 (Q): 1.127 0.022 ----- 0.381 1.694 0.912 RESID 7 (E): -2.453 -0.098 ----- 0.691 -0.092 -1.421 RESID 8 (R): 7.001 0.136 ----- -1.613 1.881 -1.028 RESID 9 (P): ----- -0.317 ----- 1.220 -0.088 ----- RESID 10 (R): 5.145 -0.040 ----- 0.932 1.745 -0.106 RESID 11 (K): -1.963 0.303 ----- -0.311 2.469 0.051 RESID 12 (L): -3.936 -0.092 ----- -0.221 0.627 0.954 RESID 13 (P): ----- 0.090 ----- 1.474 -0.468 ----- RESID 14 (Q): 0.882 -0.007 ----- 0.806 -0.010 -0.464 RESID 15 (L): 2.262 -0.167 ----- 0.688 0.326 0.042 RESID 16 (C): 0.567 -0.365 ----- 1.270 -0.114 0.034 RESID 17 (T): 1.940 -0.139 ----- 0.377 0.499 0.061 RESID 18 (E): 4.299 -0.093 ----- 0.689 0.004 0.240 RESID 19 (L): 0.151 -0.059 ----- -0.957 -0.420 -0.015 RESID 20 (Q): 1.820 -0.078 ----- -0.502 -0.267 0.282 RESID 21 (T): 2.401 0.138 ----- -2.275 -0.261 -0.311 RESID 22 (T): 0.058 0.086 ----- 0.150 3.273 0.582 RESID 23 (I): 5.627 -0.108 ----- -0.427 0.418 0.660 RESID 24 (H): 6.420 -0.310 ----- 0.165 1.221 -0.572 RESID 25 (D): -2.563 0.069 ----- 0.044 1.202 -0.401 RESID 26 (I): 0.734 -0.055 ----- 0.594 -0.510 -0.019 RESID 27 (I): 1.211 0.142 ----- -0.174 0.463 0.078 RESID 28 (L): 0.954 0.192 ----- -1.140 3.394 0.032 RESID 29 (E): 1.135 -0.276 ----- -0.223 -0.137 0.146 RESID 30 (C): 1.435 -0.949 ----- -1.041 4.197 -0.620 RESID 31 (V): 4.268 -0.362 ----- 0.342 -0.464 0.601 RESID 32 (Y): 4.862 0.057 ----- -0.955 1.762 1.103 RESID 33 (C): 7.222 0.353 ----- 1.396 5.166 0.379 RESID 34 (K): 1.098 0.141 ----- 0.976 -1.303 -0.302 RESID 35 (Q): 3.042 -0.165 ----- 0.817 -1.614 0.198 RESID 36 (Q): 0.570 -0.024 ----- 0.352 0.469 0.049 RESID 37 (L): 4.096 -0.258 ----- 2.582 -0.486 -0.055 RESID 38 (L): 4.161 -0.088 ----- 0.188 -1.016 1.264 RESID 39 (R): 4.430 -0.213 ----- -1.080 -2.327 0.207 RESID 40 (R): -3.233 -0.029 ----- -0.758 2.974 0.099 RESID 41 (E): -0.365 -0.011 ----- 0.708 1.081 -1.017 RESID 42 (V): 3.755 -0.438 ----- 0.925 -0.158 -0.134 RESID 43 (Y): 0.325 -0.113 ----- -0.024 1.410 -0.450 RESID 44 (D): 0.711 0.203 ----- 1.224 0.267 0.854 RESID 45 (F): 5.323 -0.281 ----- 1.228 -0.320 0.397 RESID 46 (A): -1.159 0.204 ----- 0.503 -0.020 0.294 RESID 47 (F): 5.295 0.201 ----- -0.095 -0.660 1.056 RESID 48 (R): 1.581 -0.479 ----- 3.048 -0.946 0.581 RESID 49 (D): -1.057 -0.151 ----- 0.285 0.135 -0.629 RESID 50 (L): -5.802 -0.507 ----- 0.841 -4.133 -0.886 RESID 51 (C): -0.297 -0.599 ----- 0.944 -2.183 -0.364 RESID 52 (I): 1.258 -0.221 ----- -1.823 -0.781 0.034 RESID 53 (V): 5.064 -0.175 ----- -0.058 0.841 0.074 RESID 54 (Y): 0.419 0.258 ----- 0.608 1.510 0.059 RESID 55 (R): -2.397 0.242 ----- -0.513 2.478 0.506 RESID 56 (D): 3.042 -0.019 ----- -0.394 -0.043 0.797 RESID 57 (G): -2.134 ----- ----- 0.142 ----- 0.357 RESID 58 (N): 3.899 0.265 ----- 0.583 -0.895 0.500 RESID 59 (P): ----- 0.596 ----- -0.455 2.615 ----- RESID 60 (Y): -3.889 -0.338 ----- 1.814 0.839 0.323 RESID 61 (A): 2.715 -0.091 ----- -0.448 -1.080 -0.940 RESID 62 (V): 3.261 0.973 ----- 0.553 2.225 -1.967 RESID 63 (C): 6.564 -0.066 ----- 0.797 1.668 0.814 RESID 64 (D): 0.082 0.101 ----- 0.716 1.418 -0.096 RESID 65 (K): 3.099 -0.317 ----- 0.660 0.397 0.020 RESID 66 (C): 6.479 -0.327 ----- 2.850 4.916 0.835 RESID 67 (L): 3.169 -0.110 ----- 0.354 0.129 0.038 RESID 68 (K): 1.901 -0.218 ----- 1.526 0.012 0.172 RESID 69 (F): 2.489 0.034 ----- -0.544 -0.150 -0.029 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 64 Average Difference: -1.764 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 69 Average Difference: 0.069 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 68 Average Difference: -0.302 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 67 Average Difference: -0.486 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 64 Average Difference: -0.065 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 124.457 -2.147 RESID 2 (F): HA 4.620 4.620 4.896 -0.276 RESID 2 (F): CA 57.330 57.330 57.581 -0.251 RESID 2 (F): CB 39.430 39.430 40.203 -0.773 RESID 2 (F): H 8.370 8.370 9.148 -0.778 RESID 3 (Q): N 123.510 123.510 123.353 0.157 RESID 3 (Q): HA 4.190 4.190 4.485 -0.295 RESID 3 (Q): CA 56.030 56.030 53.464 2.566 RESID 3 (Q): CB 29.930 29.930 29.902 0.028 RESID 3 (Q): H 8.250 8.250 7.907 0.343 RESID 4 (D): N 125.010 125.010 120.119 4.891 RESID 4 (D): HA 4.840 4.840 4.406 0.434 RESID 4 (D): CA 52.030 52.030 53.757 -1.727 RESID 4 (D): CB 41.730 41.730 41.189 0.541 RESID 4 (D): H 8.410 8.410 8.376 0.034 RESID 5 (P): HA 4.120 4.120 4.413 -0.293 RESID 5 (P): CA 64.130 64.130 62.999 1.131 RESID 5 (P): CB 32.330 32.330 32.128 0.202 RESID 6 (Q): N 119.710 119.710 118.527 1.183 RESID 6 (Q): HA 4.150 4.150 4.210 -0.060 RESID 6 (Q): CA 56.630 56.630 55.867 0.763 RESID 6 (Q): CB 29.330 29.330 28.007 1.323 RESID 6 (Q): H 8.430 8.430 7.386 1.044 RESID 7 (E): N 122.110 122.110 124.636 -2.526 RESID 7 (E): HA 4.180 4.180 4.134 0.046 RESID 7 (E): CA 56.130 56.130 56.197 -0.067 RESID 7 (E): CB 30.530 30.530 30.380 0.150 RESID 7 (E): H 7.940 7.940 9.050 -1.110 RESID 8 (R): N 123.410 123.410 115.705 7.705 RESID 8 (R): HA 4.410 4.410 4.183 0.227 RESID 8 (R): CA 54.130 54.130 55.610 -1.480 RESID 8 (R): CB 29.330 29.330 27.073 2.257 RESID 8 (R): H 7.670 7.670 8.819 -1.149 RESID 9 (P): HA 4.340 4.340 4.589 -0.249 RESID 9 (P): CA 63.530 63.530 62.871 0.659 RESID 9 (P): CB 32.630 32.630 32.587 0.043 RESID 10 (R): N 123.810 123.810 118.890 4.920 RESID 10 (R): HA 4.660 4.660 4.675 -0.015 RESID 10 (R): CA 56.830 56.830 55.977 0.853 RESID 10 (R): CB 32.530 32.530 30.871 1.659 RESID 10 (R): H 8.700 8.700 8.883 -0.183 RESID 11 (K): N 118.310 118.310 119.610 -1.300 RESID 11 (K): HA 5.050 5.050 4.863 0.187 RESID 11 (K): CA 53.230 53.230 53.630 -0.400 RESID 11 (K): CB 35.630 35.630 34.020 1.610 RESID 11 (K): H 7.810 7.810 7.763 0.047 RESID 12 (L): N 124.810 124.810 128.148 -3.338 RESID 12 (L): HA 4.150 4.150 4.181 -0.031 RESID 12 (L): CA 59.630 59.630 60.189 -0.559 RESID 12 (L): CB 40.530 40.530 39.957 0.573 RESID 12 (L): H 10.210 10.210 9.318 0.892 RESID 13 (P): HA 4.170 4.170 4.151 0.019 RESID 13 (P): CA 67.330 67.330 65.799 1.531 RESID 13 (P): CB 30.530 30.530 30.999 -0.469 RESID 14 (Q): N 117.710 117.710 117.067 0.643 RESID 14 (Q): HA 4.160 4.160 4.156 0.004 RESID 14 (Q): CA 59.130 59.130 58.365 0.765 RESID 14 (Q): CB 28.630 28.630 28.778 -0.148 RESID 14 (Q): H 7.100 7.100 7.597 -0.497 RESID 15 (L): N 124.610 124.610 122.176 2.434 RESID 15 (L): HA 4.000 4.000 4.150 -0.150 RESID 15 (L): CA 58.630 58.630 57.779 0.851 RESID 15 (L): CB 42.030 42.030 41.637 0.393 RESID 15 (L): H 8.020 8.020 7.830 0.190 RESID 16 (C): N 117.210 117.210 116.342 0.868 RESID 16 (C): HA 3.730 3.730 4.049 -0.319 RESID 16 (C): CA 64.830 64.830 63.577 1.253 RESID 16 (C): CB 26.230 26.230 25.935 0.295 RESID 16 (C): H 8.410 8.410 8.340 0.070 RESID 17 (T): N 117.710 117.710 115.464 2.246 RESID 17 (T): HA 3.990 3.990 4.141 -0.151 RESID 17 (T): CA 66.830 66.830 66.653 0.177 RESID 17 (T): CB 68.830 68.830 68.528 0.302 RESID 17 (T): H 7.670 7.670 7.637 0.033 RESID 18 (E): N 125.410 125.410 120.682 4.728 RESID 18 (E): HA 4.060 4.060 4.202 -0.142 RESID 18 (E): CA 59.830 59.830 59.058 0.772 RESID 18 (E): CB 29.630 29.630 29.693 -0.063 RESID 18 (E): H 7.980 7.980 7.541 0.439 RESID 19 (L): N 118.810 118.810 117.803 1.007 RESID 19 (L): HA 4.290 4.290 4.490 -0.200 RESID 19 (L): CA 54.930 54.930 54.981 -0.051 RESID 19 (L): CB 42.230 42.230 42.527 -0.297 RESID 19 (L): H 7.990 7.990 8.129 -0.139 RESID 20 (Q): N 118.310 118.310 117.174 1.136 RESID 20 (Q): HA 3.940 3.940 4.095 -0.155 RESID 20 (Q): CA 56.630 56.630 57.122 -0.492 RESID 20 (Q): CB 26.130 26.130 26.360 -0.230 RESID 20 (Q): H 7.850 7.850 7.633 0.217 RESID 21 (T): N 115.810 115.810 112.894 2.916 RESID 21 (T): HA 4.920 4.920 4.649 0.271 RESID 21 (T): CA 58.730 58.730 60.522 -1.792 RESID 21 (T): CB 70.330 70.330 70.489 -0.159 RESID 21 (T): H 8.210 8.210 8.648 -0.438 RESID 22 (T): N 112.810 112.810 112.636 0.174 RESID 22 (T): HA 4.860 4.860 4.839 0.021 RESID 22 (T): CA 59.830 59.830 59.856 -0.026 RESID 22 (T): CB 74.030 74.030 71.417 2.613 RESID 22 (T): H 8.620 8.620 7.968 0.652 RESID 23 (I): N 124.310 124.310 118.837 5.473 RESID 23 (I): HA 3.660 3.660 3.790 -0.130 RESID 23 (I): CA 62.730 62.730 63.309 -0.579 RESID 23 (I): CB 38.230 38.230 37.778 0.452 RESID 23 (I): H 9.020 9.020 8.781 0.239 RESID 24 (H): N 119.210 119.210 113.902 5.308 RESID 24 (H): HA 4.380 4.380 4.663 -0.283 RESID 24 (H): CA 56.430 56.430 57.068 -0.638 RESID 24 (H): CB 30.730 30.730 30.326 0.404 RESID 24 (H): H 6.870 6.870 8.078 -1.208 RESID 25 (D): N 116.510 116.510 117.812 -1.302 RESID 25 (D): HA 4.750 4.750 4.676 0.074 RESID 25 (D): CA 54.430 54.430 54.187 0.243 RESID 25 (D): CB 44.330 44.330 43.237 1.093 RESID 25 (D): H 7.220 7.220 7.709 -0.489 RESID 26 (I): N 123.310 123.310 122.295 1.015 RESID 26 (I): HA 3.900 3.900 3.905 -0.005 RESID 26 (I): CA 63.130 63.130 62.702 0.428 RESID 26 (I): CB 37.930 37.930 38.350 -0.420 RESID 26 (I): H 7.690 7.690 8.019 -0.329 RESID 27 (I): N 130.910 130.910 128.817 2.093 RESID 27 (I): HA 4.360 4.360 4.220 0.140 RESID 27 (I): CA 58.830 58.830 59.224 -0.394 RESID 27 (I): CB 37.730 37.730 38.450 -0.720 RESID 27 (I): H 8.230 8.230 8.169 0.061 RESID 28 (L): N 129.310 129.310 129.124 0.186 RESID 28 (L): HA 4.650 4.650 4.604 0.046 RESID 28 (L): CA 52.530 52.530 53.187 -0.657 RESID 28 (L): CB 48.330 48.330 46.056 2.274 RESID 28 (L): H 8.450 8.450 8.657 -0.207 RESID 29 (E): N 121.810 121.810 117.976 3.834 RESID 29 (E): HA 4.660 4.660 5.219 -0.559 RESID 29 (E): CA 53.730 53.730 53.415 0.315 RESID 29 (E): CB 32.930 32.930 31.982 0.948 RESID 29 (E): H 8.820 8.820 8.304 0.516 RESID 30 (C): N 125.510 125.510 121.955 3.555 RESID 30 (C): HA 4.030 4.030 4.979 -0.949 RESID 30 (C): CA 58.230 58.230 59.527 -1.297 RESID 30 (C): CB 31.830 31.830 27.792 4.038 RESID 30 (C): H 8.240 8.240 8.789 -0.549 RESID 31 (V): N 132.310 132.310 127.738 4.572 RESID 31 (V): HA 3.080 3.080 3.133 -0.053 RESID 31 (V): CA 64.330 64.330 65.159 -0.829 RESID 31 (V): CB 31.630 31.630 31.870 -0.240 RESID 31 (V): H 8.880 8.880 8.543 0.337 RESID 32 (Y): N 124.210 124.210 115.319 8.891 RESID 32 (Y): HA 4.450 4.450 4.552 -0.102 RESID 32 (Y): CA 61.030 61.030 60.024 1.006 RESID 32 (Y): CB 40.030 40.030 39.366 0.664 RESID 32 (Y): H 8.620 8.620 7.337 1.283 RESID 33 (C): N 119.810 119.810 115.525 4.285 RESID 33 (C): HA 4.800 4.800 4.361 0.439 RESID 33 (C): CA 59.330 59.330 59.769 -0.439 RESID 33 (C): CB 32.230 32.230 27.139 5.091 RESID 33 (C): H 8.090 8.090 7.820 0.270 RESID 34 (K): N 119.810 119.810 116.072 3.738 RESID 34 (K): HA 4.160 4.160 4.221 -0.061 RESID 34 (K): CA 57.830 57.830 57.331 0.499 RESID 34 (K): CB 29.230 29.230 31.360 -2.130 RESID 34 (K): H 7.870 7.870 7.712 0.158 RESID 35 (Q): N 120.610 120.610 116.385 4.225 RESID 35 (Q): HA 4.370 4.370 4.421 -0.051 RESID 35 (Q): CA 55.430 55.430 55.196 0.235 RESID 35 (Q): CB 29.730 29.730 29.610 0.120 RESID 35 (Q): H 8.250 8.250 7.989 0.261 RESID 36 (Q): N 123.610 123.610 121.098 2.512 RESID 36 (Q): HA 4.360 4.360 4.255 0.105 RESID 36 (Q): CA 56.830 56.830 56.303 0.527 RESID 36 (Q): CB 29.430 29.430 29.081 0.349 RESID 36 (Q): H 8.630 8.630 8.540 0.090 RESID 37 (L): N 131.410 131.410 127.625 3.785 RESID 37 (L): HA 4.100 4.100 4.409 -0.309 RESID 37 (L): CA 57.230 57.230 54.338 2.892 RESID 37 (L): CB 42.130 42.130 42.116 0.014 RESID 37 (L): H 8.830 8.830 8.902 -0.072 RESID 38 (L): N 126.410 126.410 123.342 3.068 RESID 38 (L): HA 4.290 4.290 4.211 0.079 RESID 38 (L): CA 54.330 54.330 54.908 -0.578 RESID 38 (L): CB 42.930 42.930 42.407 0.523 RESID 38 (L): H 9.780 9.780 8.327 1.453 RESID 39 (R): N 126.610 126.610 120.454 6.156 RESID 39 (R): HA 3.450 3.450 3.701 -0.251 RESID 39 (R): CA 57.930 57.930 58.765 -0.835 RESID 39 (R): CB 27.030 27.030 29.597 -2.567 RESID 39 (R): H 8.880 8.880 8.721 0.159 RESID 40 (R): N 116.410 116.410 120.030 -3.620 RESID 40 (R): HA 4.000 4.000 4.174 -0.174 RESID 40 (R): CA 58.530 58.530 59.546 -1.016 RESID 40 (R): CB 32.830 32.830 29.868 2.962 RESID 40 (R): H 8.590 8.590 8.549 0.041 RESID 41 (E): N 117.710 117.710 118.011 -0.301 RESID 41 (E): HA 4.260 4.260 4.246 0.014 RESID 41 (E): CA 58.930 58.930 58.107 0.823 RESID 41 (E): CB 30.530 30.530 29.281 1.249 RESID 41 (E): H 6.800 6.800 7.821 -1.021 RESID 42 (V): N 124.710 124.710 120.735 3.975 RESID 42 (V): HA 3.180 3.180 3.543 -0.363 RESID 42 (V): CA 67.530 67.530 66.566 0.964 RESID 42 (V): CB 31.330 31.330 31.412 -0.082 RESID 42 (V): H 7.760 7.760 7.530 0.230 RESID 43 (Y): N 118.310 118.310 118.400 -0.090 RESID 43 (Y): HA 4.190 4.190 4.186 0.004 RESID 43 (Y): CA 59.130 59.130 61.013 -1.883 RESID 43 (Y): CB 38.730 38.730 37.488 1.242 RESID 43 (Y): H 7.600 7.600 8.069 -0.469 RESID 44 (D): N 120.910 120.910 120.302 0.608 RESID 44 (D): HA 4.710 4.710 4.399 0.311 RESID 44 (D): CA 58.030 58.030 57.373 0.656 RESID 44 (D): CB 40.830 40.830 40.357 0.473 RESID 44 (D): H 8.660 8.660 7.703 0.957 RESID 45 (F): N 125.310 125.310 119.803 5.507 RESID 45 (F): HA 3.930 3.930 4.215 -0.285 RESID 45 (F): CA 62.630 62.630 61.597 1.033 RESID 45 (F): CB 39.030 39.030 39.236 -0.206 RESID 45 (F): H 8.250 8.250 8.060 0.190 RESID 46 (A): N 119.710 119.710 121.822 -2.112 RESID 46 (A): HA 4.500 4.500 4.297 0.203 RESID 46 (A): CA 54.130 54.130 54.003 0.127 RESID 46 (A): CB 18.730 18.730 18.653 0.077 RESID 46 (A): H 7.790 7.790 7.580 0.210 RESID 47 (F): N 123.210 123.210 118.147 5.063 RESID 47 (F): HA 4.550 4.550 4.342 0.208 RESID 47 (F): CA 60.530 60.530 61.211 -0.681 RESID 47 (F): CB 39.030 39.030 39.377 -0.347 RESID 47 (F): H 9.040 9.040 8.422 0.618 RESID 48 (R): N 119.810 119.810 118.569 1.241 RESID 48 (R): HA 4.050 4.050 4.455 -0.405 RESID 48 (R): CA 57.130 57.130 55.092 2.038 RESID 48 (R): CB 31.030 31.030 31.213 -0.183 RESID 48 (R): H 8.100 8.100 7.961 0.139 RESID 49 (D): N 120.910 120.910 121.015 -0.105 RESID 49 (D): HA 4.450 4.450 4.691 -0.241 RESID 49 (D): CA 54.530 54.530 53.642 0.887 RESID 49 (D): CB 39.930 39.930 39.839 0.091 RESID 49 (D): H 8.010 8.010 8.595 -0.585 RESID 50 (L): N 118.510 118.510 122.296 -3.786 RESID 50 (L): HA 4.170 4.170 4.589 -0.419 RESID 50 (L): CA 54.230 54.230 52.789 1.441 RESID 50 (L): CB 41.230 41.230 44.908 -3.678 RESID 50 (L): H 6.720 6.720 7.367 -0.647 RESID 51 (C): N 117.410 117.410 119.000 -1.590 RESID 51 (C): HA 4.910 4.910 5.518 -0.608 RESID 51 (C): CA 58.730 58.730 56.335 2.395 RESID 51 (C): CB 28.730 28.730 30.177 -1.447 RESID 51 (C): H 8.030 8.030 8.348 -0.318 RESID 52 (I): N 125.110 125.110 122.894 2.216 RESID 52 (I): HA 3.990 3.990 4.216 -0.226 RESID 52 (I): CA 59.930 59.930 61.671 -1.741 RESID 52 (I): CB 37.730 37.730 38.280 -0.550 RESID 52 (I): H 8.450 8.450 8.448 0.002 RESID 53 (V): N 127.010 127.010 122.518 4.492 RESID 53 (V): HA 4.350 4.350 4.448 -0.098 RESID 53 (V): CA 60.630 60.630 60.669 -0.039 RESID 53 (V): CB 34.230 34.230 33.082 1.148 RESID 53 (V): H 8.120 8.120 7.837 0.283 RESID 54 (Y): N 125.010 125.010 125.741 -0.731 RESID 54 (Y): HA 5.380 5.380 5.028 0.352 RESID 54 (Y): CA 57.430 57.430 57.496 -0.066 RESID 54 (Y): CB 41.030 41.030 39.246 1.784 RESID 54 (Y): H 8.710 8.710 8.663 0.047 RESID 55 (R): N 123.810 123.810 127.237 -3.427 RESID 55 (R): HA 4.630 4.630 4.269 0.361 RESID 55 (R): CA 55.330 55.330 55.857 -0.527 RESID 55 (R): CB 32.830 32.830 30.029 2.800 RESID 55 (R): H 8.860 8.860 8.456 0.404 RESID 56 (D): N 129.110 129.110 126.089 3.021 RESID 56 (D): HA 4.300 4.300 4.432 -0.132 RESID 56 (D): CA 55.730 55.730 54.509 1.221 RESID 56 (D): CB 40.130 40.130 40.279 -0.149 RESID 56 (D): H 9.630 9.630 9.007 0.623 RESID 57 (G): N 104.510 104.510 103.379 1.131 RESID 57 (G): CA 45.630 45.630 45.385 0.245 RESID 57 (G): H 8.710 8.710 8.422 0.288 RESID 58 (N): N 122.110 122.110 117.062 5.048 RESID 58 (N): HA 5.380 5.380 5.368 0.012 RESID 58 (N): CA 50.330 50.330 50.243 0.087 RESID 58 (N): CB 40.430 40.430 40.793 -0.363 RESID 58 (N): H 8.130 8.130 7.565 0.565 RESID 59 (P): HA 3.770 3.770 4.099 -0.329 RESID 59 (P): CA 62.030 62.030 63.347 -1.317 RESID 59 (P): CB 33.430 33.430 30.890 2.540 RESID 60 (Y): N 119.910 119.910 123.927 -4.017 RESID 60 (Y): HA 4.350 4.350 5.000 -0.650 RESID 60 (Y): CA 58.130 58.130 56.595 1.535 RESID 60 (Y): CB 43.430 43.430 43.221 0.209 RESID 60 (Y): H 8.580 8.580 7.419 1.161 RESID 61 (A): N 123.710 123.710 121.033 2.677 RESID 61 (A): HA 4.380 4.380 4.685 -0.305 RESID 61 (A): CA 49.330 49.330 50.073 -0.743 RESID 61 (A): CB 20.230 20.230 22.226 -1.996 RESID 61 (A): H 7.980 7.980 9.064 -1.084 RESID 62 (V): N 120.610 120.610 118.881 1.729 RESID 62 (V): HA 5.480 5.480 4.323 1.157 RESID 62 (V): CA 61.330 61.330 61.477 -0.147 RESID 62 (V): CB 36.230 36.230 32.537 3.693 RESID 62 (V): H 6.330 6.330 8.548 -2.218 RESID 63 (C): N 130.310 130.310 125.244 5.066 RESID 63 (C): HA 4.560 4.560 4.620 -0.060 RESID 63 (C): CA 58.430 58.430 57.436 0.994 RESID 63 (C): CB 31.030 31.030 28.971 2.059 RESID 63 (C): H 9.420 9.420 8.637 0.783 RESID 64 (D): N 121.110 121.110 119.836 1.274 RESID 64 (D): HA 4.410 4.410 4.358 0.052 RESID 64 (D): CA 58.430 58.430 57.621 0.809 RESID 64 (D): CB 42.530 42.530 40.955 1.575 RESID 64 (D): H 9.040 9.040 8.851 0.189 RESID 65 (K): N 121.910 121.910 119.171 2.739 RESID 65 (K): HA 3.990 3.990 4.330 -0.340 RESID 65 (K): CA 60.130 60.130 58.955 1.175 RESID 65 (K): CB 32.830 32.830 32.664 0.166 RESID 65 (K): H 8.330 8.330 7.601 0.729 RESID 66 (C): N 125.510 125.510 119.518 5.992 RESID 66 (C): HA 4.110 4.110 4.549 -0.439 RESID 66 (C): CA 63.730 63.730 61.864 1.866 RESID 66 (C): CB 30.630 30.630 25.798 4.832 RESID 66 (C): H 8.690 8.690 7.852 0.838 RESID 67 (L): N 125.110 125.110 121.767 3.343 RESID 67 (L): HA 4.030 4.030 4.074 -0.044 RESID 67 (L): CA 58.630 58.630 58.545 0.084 RESID 67 (L): CB 42.230 42.230 42.232 -0.002 RESID 67 (L): H 8.460 8.460 8.458 0.002 RESID 68 (K): N 119.210 119.210 116.785 2.425 RESID 68 (K): HA 3.980 3.980 4.180 -0.200 RESID 68 (K): CA 59.030 59.030 57.762 1.268 RESID 68 (K): CB 32.230 32.230 32.190 0.040 RESID 68 (K): H 7.830 7.830 7.895 -0.065 RESID 69 (F): N 121.710 121.710 119.113 2.597 RESID 69 (F): HA 4.270 4.270 4.123 0.147 RESID 69 (F): CA 60.130 60.130 60.549 -0.419 RESID 69 (F): CB 39.430 39.430 39.654 -0.224 RESID 69 (F): H 7.810 7.810 7.488 0.322 N HA C CA CB H RESID 3 (Q): 0.157 -0.295 ----- 2.566 0.028 0.343 RESID 4 (D): 4.891 0.434 ----- -1.727 0.541 0.034 RESID 5 (P): ----- -0.293 ----- 1.131 0.202 ----- RESID 6 (Q): 1.183 -0.060 ----- 0.763 1.323 1.044 RESID 7 (E): -2.526 0.046 ----- -0.067 0.150 -1.110 RESID 8 (R): 7.705 0.227 ----- -1.480 2.257 -1.149 RESID 9 (P): ----- -0.249 ----- 0.659 0.043 ----- RESID 10 (R): 4.920 -0.015 ----- 0.853 1.659 -0.183 RESID 11 (K): -1.300 0.187 ----- -0.400 1.610 0.047 RESID 12 (L): -3.338 -0.031 ----- -0.559 0.573 0.892 RESID 13 (P): ----- 0.019 ----- 1.531 -0.469 ----- RESID 14 (Q): 0.643 0.004 ----- 0.765 -0.148 -0.497 RESID 15 (L): 2.434 -0.150 ----- 0.851 0.393 0.190 RESID 16 (C): 0.868 -0.319 ----- 1.253 0.295 0.070 RESID 17 (T): 2.246 -0.151 ----- 0.177 0.302 0.033 RESID 18 (E): 4.728 -0.142 ----- 0.772 -0.063 0.439 RESID 19 (L): 1.007 -0.200 ----- -0.051 -0.297 -0.139 RESID 20 (Q): 1.136 -0.155 ----- -0.492 -0.230 0.217 RESID 21 (T): 2.916 0.271 ----- -1.792 -0.159 -0.438 RESID 22 (T): 0.174 0.021 ----- -0.026 2.613 0.652 RESID 23 (I): 5.473 -0.130 ----- -0.579 0.452 0.239 RESID 24 (H): 5.308 -0.283 ----- -0.638 0.404 -1.208 RESID 25 (D): -1.302 0.074 ----- 0.243 1.093 -0.489 RESID 26 (I): 1.015 -0.005 ----- 0.428 -0.420 -0.329 RESID 27 (I): 2.093 0.140 ----- -0.394 -0.720 0.061 RESID 28 (L): 0.186 0.046 ----- -0.657 2.274 -0.207 RESID 29 (E): 3.834 -0.559 ----- 0.315 0.948 0.516 RESID 30 (C): 3.555 -0.949 ----- -1.297 4.038 -0.549 RESID 31 (V): 4.572 -0.053 ----- -0.829 -0.240 0.337 RESID 32 (Y): 8.891 -0.102 ----- 1.006 0.664 1.283 RESID 33 (C): 4.285 0.439 ----- -0.439 5.091 0.270 RESID 34 (K): 3.738 -0.061 ----- 0.499 -2.130 0.158 RESID 35 (Q): 4.225 -0.051 ----- 0.235 0.120 0.261 RESID 36 (Q): 2.512 0.105 ----- 0.527 0.349 0.090 RESID 37 (L): 3.785 -0.309 ----- 2.892 0.014 -0.072 RESID 38 (L): 3.068 0.079 ----- -0.578 0.523 1.453 RESID 39 (R): 6.156 -0.251 ----- -0.835 -2.567 0.159 RESID 40 (R): -3.620 -0.174 ----- -1.016 2.962 0.041 RESID 41 (E): -0.301 0.014 ----- 0.823 1.249 -1.021 RESID 42 (V): 3.975 -0.363 ----- 0.964 -0.082 0.230 RESID 43 (Y): -0.090 0.004 ----- -1.883 1.242 -0.469 RESID 44 (D): 0.608 0.311 ----- 0.656 0.473 0.957 RESID 45 (F): 5.507 -0.285 ----- 1.033 -0.206 0.190 RESID 46 (A): -2.112 0.203 ----- 0.127 0.077 0.210 RESID 47 (F): 5.063 0.208 ----- -0.681 -0.347 0.618 RESID 48 (R): 1.241 -0.405 ----- 2.038 -0.183 0.139 RESID 49 (D): -0.105 -0.241 ----- 0.887 0.091 -0.585 RESID 50 (L): -3.786 -0.419 ----- 1.441 -3.678 -0.647 RESID 51 (C): -1.590 -0.608 ----- 2.395 -1.447 -0.318 RESID 52 (I): 2.216 -0.226 ----- -1.741 -0.550 0.002 RESID 53 (V): 4.492 -0.098 ----- -0.039 1.148 0.283 RESID 54 (Y): -0.731 0.352 ----- -0.066 1.784 0.047 RESID 55 (R): -3.427 0.361 ----- -0.527 2.800 0.404 RESID 56 (D): 3.021 -0.132 ----- 1.221 -0.149 0.623 RESID 57 (G): 1.131 ----- ----- 0.245 ----- 0.288 RESID 58 (N): 5.048 0.012 ----- 0.087 -0.363 0.565 RESID 59 (P): ----- -0.329 ----- -1.317 2.540 ----- RESID 60 (Y): -4.017 -0.650 ----- 1.535 0.209 1.161 RESID 61 (A): 2.677 -0.305 ----- -0.743 -1.996 -1.084 RESID 62 (V): 1.729 1.157 ----- -0.147 3.693 -2.218 RESID 63 (C): 5.066 -0.060 ----- 0.994 2.059 0.783 RESID 64 (D): 1.274 0.052 ----- 0.809 1.575 0.189 RESID 65 (K): 2.739 -0.340 ----- 1.175 0.166 0.729 RESID 66 (C): 5.992 -0.439 ----- 1.866 4.832 0.838 RESID 67 (L): 3.343 -0.044 ----- 0.084 -0.002 0.002 RESID 68 (K): 2.425 -0.200 ----- 1.268 0.040 -0.065 RESID 69 (F): 2.597 0.147 ----- -0.419 -0.224 0.322 DATA CS_STAT_INFO N RMS: 3.516 ppm Count: 64 Average Difference: -1.992 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 69 Average Difference: 0.069 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 68 Average Difference: -0.227 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 67 Average Difference: -0.559 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 64 Average Difference: -0.060 +/- 0.651 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 125.384 -3.074 RESID 2 (F): HA 4.620 4.620 4.941 -0.321 RESID 2 (F): CA 57.330 57.330 58.372 -1.042 RESID 2 (F): CB 39.430 39.430 40.731 -1.301 RESID 2 (F): H 8.370 8.370 8.853 -0.483 RESID 3 (Q): N 123.510 123.510 122.635 0.875 RESID 3 (Q): HA 4.190 4.190 4.419 -0.229 RESID 3 (Q): CA 56.030 56.030 54.253 1.777 RESID 3 (Q): CB 29.930 29.930 30.720 -0.790 RESID 3 (Q): H 8.250 8.250 7.773 0.477 RESID 4 (D): N 125.010 125.010 120.248 4.762 RESID 4 (D): HA 4.840 4.840 4.578 0.262 RESID 4 (D): CA 52.030 52.030 53.037 -1.007 RESID 4 (D): CB 41.730 41.730 40.971 0.759 RESID 4 (D): H 8.410 8.410 8.258 0.152 RESID 5 (P): HA 4.120 4.120 4.344 -0.224 RESID 5 (P): CA 64.130 64.130 63.380 0.750 RESID 5 (P): CB 32.330 32.330 32.075 0.255 RESID 6 (Q): N 119.710 119.710 118.559 1.151 RESID 6 (Q): HA 4.150 4.150 4.196 -0.046 RESID 6 (Q): CA 56.630 56.630 56.013 0.617 RESID 6 (Q): CB 29.330 29.330 27.679 1.651 RESID 6 (Q): H 8.430 8.430 7.349 1.081 RESID 7 (E): N 122.110 122.110 125.481 -3.371 RESID 7 (E): HA 4.180 4.180 4.115 0.065 RESID 7 (E): CA 56.130 56.130 55.734 0.396 RESID 7 (E): CB 30.530 30.530 30.052 0.478 RESID 7 (E): H 7.940 7.940 8.566 -0.626 RESID 8 (R): N 123.410 123.410 115.643 7.767 RESID 8 (R): HA 4.410 4.410 4.144 0.266 RESID 8 (R): CA 54.130 54.130 55.645 -1.515 RESID 8 (R): CB 29.330 29.330 27.091 2.239 RESID 8 (R): H 7.670 7.670 7.916 -0.246 RESID 9 (P): HA 4.340 4.340 4.574 -0.234 RESID 9 (P): CA 63.530 63.530 62.806 0.724 RESID 9 (P): CB 32.630 32.630 33.001 -0.371 RESID 10 (R): N 123.810 123.810 120.120 3.690 RESID 10 (R): HA 4.660 4.660 4.497 0.163 RESID 10 (R): CA 56.830 56.830 56.372 0.458 RESID 10 (R): CB 32.530 32.530 30.607 1.923 RESID 10 (R): H 8.700 8.700 8.817 -0.117 RESID 11 (K): N 118.310 118.310 119.307 -0.997 RESID 11 (K): HA 5.050 5.050 4.661 0.389 RESID 11 (K): CA 53.230 53.230 53.837 -0.607 RESID 11 (K): CB 35.630 35.630 33.470 2.160 RESID 11 (K): H 7.810 7.810 7.591 0.219 RESID 12 (L): N 124.810 124.810 128.706 -3.896 RESID 12 (L): HA 4.150 4.150 4.254 -0.104 RESID 12 (L): CA 59.630 59.630 60.095 -0.465 RESID 12 (L): CB 40.530 40.530 40.028 0.502 RESID 12 (L): H 10.210 10.210 9.284 0.926 RESID 13 (P): HA 4.170 4.170 4.132 0.038 RESID 13 (P): CA 67.330 67.330 65.522 1.808 RESID 13 (P): CB 30.530 30.530 30.979 -0.449 RESID 14 (Q): N 117.710 117.710 115.941 1.769 RESID 14 (Q): HA 4.160 4.160 4.199 -0.039 RESID 14 (Q): CA 59.130 59.130 57.984 1.146 RESID 14 (Q): CB 28.630 28.630 29.163 -0.533 RESID 14 (Q): H 7.100 7.100 7.627 -0.527 RESID 15 (L): N 124.610 124.610 122.640 1.970 RESID 15 (L): HA 4.000 4.000 4.183 -0.183 RESID 15 (L): CA 58.630 58.630 57.934 0.697 RESID 15 (L): CB 42.030 42.030 41.647 0.383 RESID 15 (L): H 8.020 8.020 7.924 0.096 RESID 16 (C): N 117.210 117.210 116.269 0.941 RESID 16 (C): HA 3.730 3.730 4.085 -0.355 RESID 16 (C): CA 64.830 64.830 63.965 0.865 RESID 16 (C): CB 26.230 26.230 26.149 0.080 RESID 16 (C): H 8.410 8.410 8.341 0.069 RESID 17 (T): N 117.710 117.710 115.370 2.340 RESID 17 (T): HA 3.990 3.990 4.146 -0.156 RESID 17 (T): CA 66.830 66.830 66.636 0.194 RESID 17 (T): CB 68.830 68.830 68.486 0.344 RESID 17 (T): H 7.670 7.670 7.600 0.070 RESID 18 (E): N 125.410 125.410 120.924 4.486 RESID 18 (E): HA 4.060 4.060 4.204 -0.144 RESID 18 (E): CA 59.830 59.830 59.181 0.649 RESID 18 (E): CB 29.630 29.630 29.671 -0.041 RESID 18 (E): H 7.980 7.980 7.686 0.294 RESID 19 (L): N 118.810 118.810 117.392 1.418 RESID 19 (L): HA 4.290 4.290 4.454 -0.164 RESID 19 (L): CA 54.930 54.930 54.651 0.279 RESID 19 (L): CB 42.230 42.230 42.510 -0.280 RESID 19 (L): H 7.990 7.990 7.995 -0.005 RESID 20 (Q): N 118.310 118.310 116.871 1.439 RESID 20 (Q): HA 3.940 3.940 4.103 -0.163 RESID 20 (Q): CA 56.630 56.630 57.046 -0.416 RESID 20 (Q): CB 26.130 26.130 26.194 -0.064 RESID 20 (Q): H 7.850 7.850 7.566 0.284 RESID 21 (T): N 115.810 115.810 112.951 2.859 RESID 21 (T): HA 4.920 4.920 4.676 0.244 RESID 21 (T): CA 58.730 58.730 60.343 -1.613 RESID 21 (T): CB 70.330 70.330 70.579 -0.248 RESID 21 (T): H 8.210 8.210 8.611 -0.401 RESID 22 (T): N 112.810 112.810 112.429 0.381 RESID 22 (T): HA 4.860 4.860 4.791 0.069 RESID 22 (T): CA 59.830 59.830 59.847 -0.017 RESID 22 (T): CB 74.030 74.030 71.196 2.834 RESID 22 (T): H 8.620 8.620 8.006 0.614 RESID 23 (I): N 124.310 124.310 118.650 5.660 RESID 23 (I): HA 3.660 3.660 3.838 -0.178 RESID 23 (I): CA 62.730 62.730 63.389 -0.659 RESID 23 (I): CB 38.230 38.230 37.853 0.377 RESID 23 (I): H 9.020 9.020 8.615 0.405 RESID 24 (H): N 119.210 119.210 113.583 5.627 RESID 24 (H): HA 4.380 4.380 4.984 -0.604 RESID 24 (H): CA 56.430 56.430 56.994 -0.564 RESID 24 (H): CB 30.730 30.730 29.382 1.348 RESID 24 (H): H 6.870 6.870 7.998 -1.128 RESID 25 (D): N 116.510 116.510 118.127 -1.617 RESID 25 (D): HA 4.750 4.750 4.745 0.005 RESID 25 (D): CA 54.430 54.430 54.292 0.138 RESID 25 (D): CB 44.330 44.330 43.516 0.814 RESID 25 (D): H 7.220 7.220 7.744 -0.524 RESID 26 (I): N 123.310 123.310 122.744 0.566 RESID 26 (I): HA 3.900 3.900 3.954 -0.054 RESID 26 (I): CA 63.130 63.130 62.444 0.686 RESID 26 (I): CB 37.930 37.930 38.488 -0.558 RESID 26 (I): H 7.690 7.690 7.925 -0.235 RESID 27 (I): N 130.910 130.910 128.557 2.353 RESID 27 (I): HA 4.360 4.360 4.221 0.139 RESID 27 (I): CA 58.830 58.830 59.251 -0.421 RESID 27 (I): CB 37.730 37.730 38.385 -0.655 RESID 27 (I): H 8.230 8.230 8.139 0.091 RESID 28 (L): N 129.310 129.310 126.889 2.421 RESID 28 (L): HA 4.650 4.650 4.417 0.233 RESID 28 (L): CA 52.530 52.530 53.640 -1.110 RESID 28 (L): CB 48.330 48.330 46.166 2.163 RESID 28 (L): H 8.450 8.450 8.498 -0.048 RESID 29 (E): N 121.810 121.810 119.715 2.095 RESID 29 (E): HA 4.660 4.660 5.016 -0.356 RESID 29 (E): CA 53.730 53.730 53.304 0.426 RESID 29 (E): CB 32.930 32.930 31.609 1.321 RESID 29 (E): H 8.820 8.820 8.436 0.384 RESID 30 (C): N 125.510 125.510 121.274 4.236 RESID 30 (C): HA 4.030 4.030 4.838 -0.808 RESID 30 (C): CA 58.230 58.230 59.532 -1.302 RESID 30 (C): CB 31.830 31.830 27.925 3.905 RESID 30 (C): H 8.240 8.240 8.688 -0.448 RESID 31 (V): N 132.310 132.310 127.119 5.191 RESID 31 (V): HA 3.080 3.080 3.416 -0.336 RESID 31 (V): CA 64.330 64.330 64.984 -0.654 RESID 31 (V): CB 31.630 31.630 31.927 -0.297 RESID 31 (V): H 8.880 8.880 8.594 0.286 RESID 32 (Y): N 124.210 124.210 115.016 9.194 RESID 32 (Y): HA 4.450 4.450 4.572 -0.122 RESID 32 (Y): CA 61.030 61.030 59.965 1.065 RESID 32 (Y): CB 40.030 40.030 39.276 0.754 RESID 32 (Y): H 8.620 8.620 7.357 1.263 RESID 33 (C): N 119.810 119.810 115.612 4.198 RESID 33 (C): HA 4.800 4.800 4.451 0.349 RESID 33 (C): CA 59.330 59.330 59.752 -0.422 RESID 33 (C): CB 32.230 32.230 27.392 4.838 RESID 33 (C): H 8.090 8.090 7.787 0.303 RESID 34 (K): N 119.810 119.810 115.088 4.722 RESID 34 (K): HA 4.160 4.160 4.212 -0.052 RESID 34 (K): CA 57.830 57.830 57.262 0.568 RESID 34 (K): CB 29.230 29.230 30.795 -1.565 RESID 34 (K): H 7.870 7.870 7.614 0.256 RESID 35 (Q): N 120.610 120.610 116.820 3.790 RESID 35 (Q): HA 4.370 4.370 4.434 -0.064 RESID 35 (Q): CA 55.430 55.430 55.031 0.399 RESID 35 (Q): CB 29.730 29.730 29.294 0.436 RESID 35 (Q): H 8.250 8.250 8.008 0.242 RESID 36 (Q): N 123.610 123.610 122.035 1.575 RESID 36 (Q): HA 4.360 4.360 4.087 0.273 RESID 36 (Q): CA 56.830 56.830 56.170 0.659 RESID 36 (Q): CB 29.430 29.430 28.419 1.011 RESID 36 (Q): H 8.630 8.630 8.512 0.118 RESID 37 (L): N 131.410 131.410 126.864 4.546 RESID 37 (L): HA 4.100 4.100 4.194 -0.094 RESID 37 (L): CA 57.230 57.230 55.621 1.609 RESID 37 (L): CB 42.130 42.130 42.492 -0.362 RESID 37 (L): H 8.830 8.830 8.432 0.398 RESID 38 (L): N 126.410 126.410 122.924 3.486 RESID 38 (L): HA 4.290 4.290 4.320 -0.030 RESID 38 (L): CA 54.330 54.330 54.510 -0.180 RESID 38 (L): CB 42.930 42.930 42.548 0.382 RESID 38 (L): H 9.780 9.780 8.064 1.716 RESID 39 (R): N 126.610 126.610 120.909 5.701 RESID 39 (R): HA 3.450 3.450 3.650 -0.200 RESID 39 (R): CA 57.930 57.930 59.010 -1.080 RESID 39 (R): CB 27.030 27.030 29.687 -2.657 RESID 39 (R): H 8.880 8.880 8.716 0.164 RESID 40 (R): N 116.410 116.410 118.791 -2.381 RESID 40 (R): HA 4.000 4.000 3.967 0.033 RESID 40 (R): CA 58.530 58.530 59.263 -0.733 RESID 40 (R): CB 32.830 32.830 29.819 3.011 RESID 40 (R): H 8.590 8.590 8.566 0.024 RESID 41 (E): N 117.710 117.710 118.760 -1.050 RESID 41 (E): HA 4.260 4.260 4.118 0.142 RESID 41 (E): CA 58.930 58.930 58.805 0.125 RESID 41 (E): CB 30.530 30.530 28.964 1.566 RESID 41 (E): H 6.800 6.800 7.677 -0.877 RESID 42 (V): N 124.710 124.710 119.892 4.818 RESID 42 (V): HA 3.180 3.180 3.608 -0.428 RESID 42 (V): CA 67.530 67.530 66.141 1.389 RESID 42 (V): CB 31.330 31.330 31.416 -0.086 RESID 42 (V): H 7.760 7.760 7.548 0.212 RESID 43 (Y): N 118.310 118.310 118.298 0.012 RESID 43 (Y): HA 4.190 4.190 4.185 0.005 RESID 43 (Y): CA 59.130 59.130 58.556 0.574 RESID 43 (Y): CB 38.730 38.730 37.219 1.510 RESID 43 (Y): H 7.600 7.600 7.408 0.192 RESID 44 (D): N 120.910 120.910 120.128 0.782 RESID 44 (D): HA 4.710 4.710 4.454 0.256 RESID 44 (D): CA 58.030 58.030 57.738 0.292 RESID 44 (D): CB 40.830 40.830 40.770 0.060 RESID 44 (D): H 8.660 8.660 8.091 0.569 RESID 45 (F): N 125.310 125.310 119.302 6.008 RESID 45 (F): HA 3.930 3.930 4.056 -0.126 RESID 45 (F): CA 62.630 62.630 61.705 0.925 RESID 45 (F): CB 39.030 39.030 39.206 -0.176 RESID 45 (F): H 8.250 8.250 8.025 0.225 RESID 46 (A): N 119.710 119.710 120.606 -0.896 RESID 46 (A): HA 4.500 4.500 4.243 0.257 RESID 46 (A): CA 54.130 54.130 53.663 0.467 RESID 46 (A): CB 18.730 18.730 18.602 0.128 RESID 46 (A): H 7.790 7.790 7.493 0.297 RESID 47 (F): N 123.210 123.210 119.066 4.144 RESID 47 (F): HA 4.550 4.550 4.359 0.191 RESID 47 (F): CA 60.530 60.530 61.210 -0.680 RESID 47 (F): CB 39.030 39.030 39.890 -0.860 RESID 47 (F): H 9.040 9.040 7.664 1.376 RESID 48 (R): N 119.810 119.810 119.157 0.653 RESID 48 (R): HA 4.050 4.050 4.374 -0.324 RESID 48 (R): CA 57.130 57.130 55.684 1.446 RESID 48 (R): CB 31.030 31.030 31.018 0.012 RESID 48 (R): H 8.100 8.100 8.077 0.023 RESID 49 (D): N 120.910 120.910 122.745 -1.835 RESID 49 (D): HA 4.450 4.450 4.517 -0.067 RESID 49 (D): CA 54.530 54.530 54.622 -0.092 RESID 49 (D): CB 39.930 39.930 40.274 -0.344 RESID 49 (D): H 8.010 8.010 8.418 -0.408 RESID 50 (L): N 118.510 118.510 124.178 -5.668 RESID 50 (L): HA 4.170 4.170 4.750 -0.580 RESID 50 (L): CA 54.230 54.230 52.881 1.349 RESID 50 (L): CB 41.230 41.230 45.206 -3.977 RESID 50 (L): H 6.720 6.720 7.816 -1.096 RESID 51 (C): N 117.410 117.410 116.381 1.029 RESID 51 (C): HA 4.910 4.910 5.721 -0.811 RESID 51 (C): CA 58.730 58.730 55.777 2.953 RESID 51 (C): CB 28.730 28.730 31.399 -2.669 RESID 51 (C): H 8.030 8.030 8.287 -0.257 RESID 52 (I): N 125.110 125.110 122.771 2.339 RESID 52 (I): HA 3.990 3.990 4.207 -0.217 RESID 52 (I): CA 59.930 59.930 61.386 -1.456 RESID 52 (I): CB 37.730 37.730 38.255 -0.525 RESID 52 (I): H 8.450 8.450 8.208 0.242 RESID 53 (V): N 127.010 127.010 123.005 4.005 RESID 53 (V): HA 4.350 4.350 4.415 -0.065 RESID 53 (V): CA 60.630 60.630 60.778 -0.148 RESID 53 (V): CB 34.230 34.230 32.505 1.725 RESID 53 (V): H 8.120 8.120 7.915 0.205 RESID 54 (Y): N 125.010 125.010 126.922 -1.912 RESID 54 (Y): HA 5.380 5.380 4.979 0.401 RESID 54 (Y): CA 57.430 57.430 57.500 -0.070 RESID 54 (Y): CB 41.030 41.030 39.091 1.939 RESID 54 (Y): H 8.710 8.710 8.654 0.056 RESID 55 (R): N 123.810 123.810 125.311 -1.501 RESID 55 (R): HA 4.630 4.630 4.183 0.447 RESID 55 (R): CA 55.330 55.330 56.267 -0.938 RESID 55 (R): CB 32.830 32.830 29.819 3.011 RESID 55 (R): H 8.860 8.860 8.503 0.357 RESID 56 (D): N 129.110 129.110 124.801 4.309 RESID 56 (D): HA 4.300 4.300 4.289 0.011 RESID 56 (D): CA 55.730 55.730 56.697 -0.967 RESID 56 (D): CB 40.130 40.130 40.295 -0.165 RESID 56 (D): H 9.630 9.630 8.761 0.869 RESID 57 (G): N 104.510 104.510 105.717 -1.207 RESID 57 (G): CA 45.630 45.630 45.566 0.063 RESID 57 (G): H 8.710 8.710 8.348 0.362 RESID 58 (N): N 122.110 122.110 118.687 3.423 RESID 58 (N): HA 5.380 5.380 5.383 -0.003 RESID 58 (N): CA 50.330 50.330 50.514 -0.184 RESID 58 (N): CB 40.430 40.430 42.183 -1.753 RESID 58 (N): H 8.130 8.130 7.937 0.193 RESID 59 (P): HA 3.770 3.770 4.080 -0.310 RESID 59 (P): CA 62.030 62.030 63.124 -1.094 RESID 59 (P): CB 33.430 33.430 30.824 2.606 RESID 60 (Y): N 119.910 119.910 124.597 -4.687 RESID 60 (Y): HA 4.350 4.350 4.731 -0.381 RESID 60 (Y): CA 58.130 58.130 57.007 1.123 RESID 60 (Y): CB 43.430 43.430 42.545 0.885 RESID 60 (Y): H 8.580 8.580 7.434 1.146 RESID 61 (A): N 123.710 123.710 121.074 2.636 RESID 61 (A): HA 4.380 4.380 4.540 -0.160 RESID 61 (A): CA 49.330 49.330 49.799 -0.469 RESID 61 (A): CB 20.230 20.230 21.826 -1.596 RESID 61 (A): H 7.980 7.980 9.022 -1.042 RESID 62 (V): N 120.610 120.610 117.877 2.733 RESID 62 (V): HA 5.480 5.480 4.406 1.074 RESID 62 (V): CA 61.330 61.330 60.835 0.495 RESID 62 (V): CB 36.230 36.230 33.316 2.914 RESID 62 (V): H 6.330 6.330 8.375 -2.045 RESID 63 (C): N 130.310 130.310 123.891 6.419 RESID 63 (C): HA 4.560 4.560 4.633 -0.073 RESID 63 (C): CA 58.430 58.430 57.614 0.816 RESID 63 (C): CB 31.030 31.030 29.684 1.346 RESID 63 (C): H 9.420 9.420 8.531 0.889 RESID 64 (D): N 121.110 121.110 120.385 0.725 RESID 64 (D): HA 4.410 4.410 4.378 0.032 RESID 64 (D): CA 58.430 58.430 57.312 1.118 RESID 64 (D): CB 42.530 42.530 40.926 1.604 RESID 64 (D): H 9.040 9.040 9.059 -0.019 RESID 65 (K): N 121.910 121.910 119.140 2.770 RESID 65 (K): HA 3.990 3.990 4.290 -0.300 RESID 65 (K): CA 60.130 60.130 58.968 1.163 RESID 65 (K): CB 32.830 32.830 32.617 0.213 RESID 65 (K): H 8.330 8.330 8.189 0.141 RESID 66 (C): N 125.510 125.510 119.424 6.086 RESID 66 (C): HA 4.110 4.110 4.732 -0.622 RESID 66 (C): CA 63.730 63.730 61.521 2.209 RESID 66 (C): CB 30.630 30.630 26.219 4.411 RESID 66 (C): H 8.690 8.690 7.837 0.853 RESID 67 (L): N 125.110 125.110 120.064 5.046 RESID 67 (L): HA 4.030 4.030 4.180 -0.150 RESID 67 (L): CA 58.630 58.630 57.623 1.007 RESID 67 (L): CB 42.230 42.230 41.947 0.283 RESID 67 (L): H 8.460 8.460 8.470 -0.010 RESID 68 (K): N 119.210 119.210 117.748 1.462 RESID 68 (K): HA 3.980 3.980 4.123 -0.143 RESID 68 (K): CA 59.030 59.030 58.287 0.743 RESID 68 (K): CB 32.230 32.230 32.216 0.014 RESID 68 (K): H 7.830 7.830 7.618 0.212 RESID 69 (F): N 121.710 121.710 118.506 3.204 RESID 69 (F): HA 4.270 4.270 4.262 0.008 RESID 69 (F): CA 60.130 60.130 60.305 -0.175 RESID 69 (F): CB 39.430 39.430 39.636 -0.206 RESID 69 (F): H 7.810 7.810 7.491 0.319 N HA C CA CB H RESID 3 (Q): 0.875 -0.229 ----- 1.777 -0.790 0.477 RESID 4 (D): 4.762 0.262 ----- -1.007 0.759 0.152 RESID 5 (P): ----- -0.224 ----- 0.750 0.255 ----- RESID 6 (Q): 1.151 -0.046 ----- 0.617 1.651 1.081 RESID 7 (E): -3.371 0.065 ----- 0.396 0.478 -0.626 RESID 8 (R): 7.767 0.266 ----- -1.515 2.239 -0.246 RESID 9 (P): ----- -0.234 ----- 0.724 -0.371 ----- RESID 10 (R): 3.690 0.163 ----- 0.458 1.923 -0.117 RESID 11 (K): -0.997 0.389 ----- -0.607 2.160 0.219 RESID 12 (L): -3.896 -0.104 ----- -0.465 0.502 0.926 RESID 13 (P): ----- 0.038 ----- 1.808 -0.449 ----- RESID 14 (Q): 1.769 -0.039 ----- 1.146 -0.533 -0.527 RESID 15 (L): 1.970 -0.183 ----- 0.697 0.383 0.096 RESID 16 (C): 0.941 -0.355 ----- 0.865 0.080 0.069 RESID 17 (T): 2.340 -0.156 ----- 0.194 0.344 0.070 RESID 18 (E): 4.486 -0.144 ----- 0.649 -0.041 0.294 RESID 19 (L): 1.418 -0.164 ----- 0.279 -0.280 -0.005 RESID 20 (Q): 1.439 -0.163 ----- -0.416 -0.064 0.284 RESID 21 (T): 2.859 0.244 ----- -1.613 -0.248 -0.401 RESID 22 (T): 0.381 0.069 ----- -0.017 2.834 0.614 RESID 23 (I): 5.660 -0.178 ----- -0.659 0.377 0.405 RESID 24 (H): 5.627 -0.604 ----- -0.564 1.348 -1.128 RESID 25 (D): -1.617 0.005 ----- 0.138 0.814 -0.524 RESID 26 (I): 0.566 -0.054 ----- 0.686 -0.558 -0.235 RESID 27 (I): 2.353 0.139 ----- -0.421 -0.655 0.091 RESID 28 (L): 2.421 0.233 ----- -1.110 2.163 -0.048 RESID 29 (E): 2.095 -0.356 ----- 0.426 1.321 0.384 RESID 30 (C): 4.236 -0.808 ----- -1.302 3.905 -0.448 RESID 31 (V): 5.191 -0.336 ----- -0.654 -0.297 0.286 RESID 32 (Y): 9.194 -0.122 ----- 1.065 0.754 1.263 RESID 33 (C): 4.198 0.349 ----- -0.422 4.838 0.303 RESID 34 (K): 4.722 -0.052 ----- 0.568 -1.565 0.256 RESID 35 (Q): 3.790 -0.064 ----- 0.399 0.436 0.242 RESID 36 (Q): 1.575 0.273 ----- 0.659 1.011 0.118 RESID 37 (L): 4.546 -0.094 ----- 1.609 -0.362 0.398 RESID 38 (L): 3.486 -0.030 ----- -0.180 0.382 1.716 RESID 39 (R): 5.701 -0.200 ----- -1.080 -2.657 0.164 RESID 40 (R): -2.381 0.033 ----- -0.733 3.011 0.024 RESID 41 (E): -1.050 0.142 ----- 0.125 1.566 -0.877 RESID 42 (V): 4.818 -0.428 ----- 1.389 -0.086 0.212 RESID 43 (Y): 0.012 0.005 ----- 0.574 1.510 0.192 RESID 44 (D): 0.782 0.256 ----- 0.292 0.060 0.569 RESID 45 (F): 6.008 -0.126 ----- 0.925 -0.176 0.225 RESID 46 (A): -0.896 0.257 ----- 0.467 0.128 0.297 RESID 47 (F): 4.144 0.191 ----- -0.680 -0.860 1.376 RESID 48 (R): 0.653 -0.324 ----- 1.446 0.012 0.023 RESID 49 (D): -1.835 -0.067 ----- -0.092 -0.344 -0.408 RESID 50 (L): -5.668 -0.580 ----- 1.349 -3.977 -1.096 RESID 51 (C): 1.029 -0.811 ----- 2.953 -2.669 -0.257 RESID 52 (I): 2.339 -0.217 ----- -1.456 -0.525 0.242 RESID 53 (V): 4.005 -0.065 ----- -0.148 1.725 0.205 RESID 54 (Y): -1.912 0.401 ----- -0.070 1.939 0.056 RESID 55 (R): -1.501 0.447 ----- -0.938 3.011 0.357 RESID 56 (D): 4.309 0.011 ----- -0.967 -0.165 0.869 RESID 57 (G): -1.207 ----- ----- 0.063 ----- 0.362 RESID 58 (N): 3.423 -0.003 ----- -0.184 -1.753 0.193 RESID 59 (P): ----- -0.310 ----- -1.094 2.606 ----- RESID 60 (Y): -4.687 -0.381 ----- 1.123 0.885 1.146 RESID 61 (A): 2.636 -0.160 ----- -0.469 -1.596 -1.042 RESID 62 (V): 2.733 1.074 ----- 0.495 2.914 -2.045 RESID 63 (C): 6.419 -0.073 ----- 0.816 1.346 0.889 RESID 64 (D): 0.725 0.032 ----- 1.118 1.604 -0.019 RESID 65 (K): 2.770 -0.300 ----- 1.163 0.213 0.141 RESID 66 (C): 6.086 -0.622 ----- 2.209 4.411 0.853 RESID 67 (L): 5.046 -0.150 ----- 1.007 0.283 -0.010 RESID 68 (K): 1.462 -0.143 ----- 0.743 0.014 0.212 RESID 69 (F): 3.204 0.008 ----- -0.175 -0.206 0.319 DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 64 Average Difference: -2.027 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 69 Average Difference: 0.078 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 68 Average Difference: -0.207 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.676 ppm Count: 67 Average Difference: -0.532 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 64 Average Difference: -0.127 +/- 0.620 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.283 0.027 RESID 2 (F): HA 4.620 4.620 4.967 -0.347 RESID 2 (F): CA 57.330 57.330 58.181 -0.851 RESID 2 (F): CB 39.430 39.430 41.560 -2.130 RESID 2 (F): H 8.370 8.370 8.979 -0.609 RESID 3 (Q): N 123.510 123.510 124.043 -0.533 RESID 3 (Q): HA 4.190 4.190 4.522 -0.332 RESID 3 (Q): CA 56.030 56.030 54.445 1.585 RESID 3 (Q): CB 29.930 29.930 32.370 -2.440 RESID 3 (Q): H 8.250 8.250 8.136 0.114 RESID 4 (D): N 125.010 125.010 119.988 5.022 RESID 4 (D): HA 4.840 4.840 4.429 0.411 RESID 4 (D): CA 52.030 52.030 53.804 -1.774 RESID 4 (D): CB 41.730 41.730 41.128 0.602 RESID 4 (D): H 8.410 8.410 8.486 -0.076 RESID 5 (P): HA 4.120 4.120 4.386 -0.266 RESID 5 (P): CA 64.130 64.130 63.007 1.123 RESID 5 (P): CB 32.330 32.330 31.981 0.349 RESID 6 (Q): N 119.710 119.710 119.797 -0.087 RESID 6 (Q): HA 4.150 4.150 4.370 -0.220 RESID 6 (Q): CA 56.630 56.630 55.366 1.264 RESID 6 (Q): CB 29.330 29.330 27.724 1.606 RESID 6 (Q): H 8.430 8.430 7.452 0.978 RESID 7 (E): N 122.110 122.110 124.523 -2.413 RESID 7 (E): HA 4.180 4.180 4.029 0.151 RESID 7 (E): CA 56.130 56.130 56.697 -0.567 RESID 7 (E): CB 30.530 30.530 30.221 0.309 RESID 7 (E): H 7.940 7.940 8.588 -0.648 RESID 8 (R): N 123.410 123.410 116.555 6.855 RESID 8 (R): HA 4.410 4.410 4.244 0.166 RESID 8 (R): CA 54.130 54.130 55.596 -1.466 RESID 8 (R): CB 29.330 29.330 27.836 1.494 RESID 8 (R): H 7.670 7.670 9.024 -1.354 RESID 9 (P): HA 4.340 4.340 4.610 -0.270 RESID 9 (P): CA 63.530 63.530 62.086 1.444 RESID 9 (P): CB 32.630 32.630 32.649 -0.019 RESID 10 (R): N 123.810 123.810 118.914 4.896 RESID 10 (R): HA 4.660 4.660 4.756 -0.096 RESID 10 (R): CA 56.830 56.830 56.057 0.773 RESID 10 (R): CB 32.530 32.530 30.566 1.964 RESID 10 (R): H 8.700 8.700 8.761 -0.061 RESID 11 (K): N 118.310 118.310 118.487 -0.177 RESID 11 (K): HA 5.050 5.050 4.798 0.252 RESID 11 (K): CA 53.230 53.230 53.990 -0.760 RESID 11 (K): CB 35.630 35.630 34.764 0.866 RESID 11 (K): H 7.810 7.810 7.668 0.142 RESID 12 (L): N 124.810 124.810 127.662 -2.852 RESID 12 (L): HA 4.150 4.150 4.283 -0.133 RESID 12 (L): CA 59.630 59.630 59.788 -0.157 RESID 12 (L): CB 40.530 40.530 39.918 0.612 RESID 12 (L): H 10.210 10.210 9.253 0.957 RESID 13 (P): HA 4.170 4.170 4.125 0.045 RESID 13 (P): CA 67.330 67.330 66.064 1.266 RESID 13 (P): CB 30.530 30.530 30.966 -0.436 RESID 14 (Q): N 117.710 117.710 117.354 0.356 RESID 14 (Q): HA 4.160 4.160 4.230 -0.070 RESID 14 (Q): CA 59.130 59.130 58.222 0.908 RESID 14 (Q): CB 28.630 28.630 28.652 -0.022 RESID 14 (Q): H 7.100 7.100 7.916 -0.816 RESID 15 (L): N 124.610 124.610 122.233 2.377 RESID 15 (L): HA 4.000 4.000 4.164 -0.164 RESID 15 (L): CA 58.630 58.630 57.843 0.787 RESID 15 (L): CB 42.030 42.030 41.706 0.324 RESID 15 (L): H 8.020 8.020 7.793 0.227 RESID 16 (C): N 117.210 117.210 116.621 0.589 RESID 16 (C): HA 3.730 3.730 4.103 -0.373 RESID 16 (C): CA 64.830 64.830 63.666 1.165 RESID 16 (C): CB 26.230 26.230 26.159 0.071 RESID 16 (C): H 8.410 8.410 8.216 0.194 RESID 17 (T): N 117.710 117.710 115.468 2.242 RESID 17 (T): HA 3.990 3.990 4.064 -0.074 RESID 17 (T): CA 66.830 66.830 66.648 0.182 RESID 17 (T): CB 68.830 68.830 68.398 0.432 RESID 17 (T): H 7.670 7.670 7.555 0.115 RESID 18 (E): N 125.410 125.410 120.700 4.710 RESID 18 (E): HA 4.060 4.060 4.191 -0.131 RESID 18 (E): CA 59.830 59.830 59.041 0.789 RESID 18 (E): CB 29.630 29.630 29.520 0.110 RESID 18 (E): H 7.980 7.980 7.572 0.408 RESID 19 (L): N 118.810 118.810 118.585 0.225 RESID 19 (L): HA 4.290 4.290 4.571 -0.281 RESID 19 (L): CA 54.930 54.930 55.678 -0.748 RESID 19 (L): CB 42.230 42.230 42.571 -0.341 RESID 19 (L): H 7.990 7.990 7.830 0.160 RESID 20 (Q): N 118.310 118.310 116.109 2.201 RESID 20 (Q): HA 3.940 3.940 4.042 -0.102 RESID 20 (Q): CA 56.630 56.630 57.483 -0.853 RESID 20 (Q): CB 26.130 26.130 26.401 -0.271 RESID 20 (Q): H 7.850 7.850 7.771 0.079 RESID 21 (T): N 115.810 115.810 113.159 2.651 RESID 21 (T): HA 4.920 4.920 4.828 0.092 RESID 21 (T): CA 58.730 58.730 60.833 -2.103 RESID 21 (T): CB 70.330 70.330 70.718 -0.388 RESID 21 (T): H 8.210 8.210 8.390 -0.180 RESID 22 (T): N 112.810 112.810 112.649 0.161 RESID 22 (T): HA 4.860 4.860 4.868 -0.008 RESID 22 (T): CA 59.830 59.830 59.794 0.036 RESID 22 (T): CB 74.030 74.030 70.943 3.087 RESID 22 (T): H 8.620 8.620 8.070 0.550 RESID 23 (I): N 124.310 124.310 118.815 5.495 RESID 23 (I): HA 3.660 3.660 3.864 -0.204 RESID 23 (I): CA 62.730 62.730 63.466 -0.736 RESID 23 (I): CB 38.230 38.230 37.832 0.398 RESID 23 (I): H 9.020 9.020 8.615 0.405 RESID 24 (H): N 119.210 119.210 114.740 4.470 RESID 24 (H): HA 4.380 4.380 4.958 -0.578 RESID 24 (H): CA 56.430 56.430 58.138 -1.708 RESID 24 (H): CB 30.730 30.730 29.924 0.806 RESID 24 (H): H 6.870 6.870 8.120 -1.250 RESID 25 (D): N 116.510 116.510 118.831 -2.321 RESID 25 (D): HA 4.750 4.750 4.713 0.037 RESID 25 (D): CA 54.430 54.430 53.953 0.477 RESID 25 (D): CB 44.330 44.330 42.920 1.410 RESID 25 (D): H 7.220 7.220 7.700 -0.480 RESID 26 (I): N 123.310 123.310 122.423 0.887 RESID 26 (I): HA 3.900 3.900 3.920 -0.020 RESID 26 (I): CA 63.130 63.130 62.431 0.699 RESID 26 (I): CB 37.930 37.930 38.354 -0.424 RESID 26 (I): H 7.690 7.690 7.708 -0.018 RESID 27 (I): N 130.910 130.910 128.486 2.424 RESID 27 (I): HA 4.360 4.360 4.223 0.137 RESID 27 (I): CA 58.830 58.830 58.928 -0.098 RESID 27 (I): CB 37.730 37.730 37.958 -0.228 RESID 27 (I): H 8.230 8.230 8.098 0.132 RESID 28 (L): N 129.310 129.310 127.963 1.347 RESID 28 (L): HA 4.650 4.650 4.525 0.125 RESID 28 (L): CA 52.530 52.530 53.403 -0.873 RESID 28 (L): CB 48.330 48.330 45.934 2.396 RESID 28 (L): H 8.450 8.450 8.597 -0.147 RESID 29 (E): N 121.810 121.810 118.841 2.969 RESID 29 (E): HA 4.660 4.660 4.998 -0.338 RESID 29 (E): CA 53.730 53.730 53.602 0.128 RESID 29 (E): CB 32.930 32.930 31.678 1.252 RESID 29 (E): H 8.820 8.820 8.362 0.458 RESID 30 (C): N 125.510 125.510 121.817 3.693 RESID 30 (C): HA 4.030 4.030 4.966 -0.936 RESID 30 (C): CA 58.230 58.230 60.020 -1.790 RESID 30 (C): CB 31.830 31.830 28.094 3.736 RESID 30 (C): H 8.240 8.240 9.007 -0.767 RESID 31 (V): N 132.310 132.310 127.157 5.153 RESID 31 (V): HA 3.080 3.080 3.508 -0.428 RESID 31 (V): CA 64.330 64.330 64.070 0.260 RESID 31 (V): CB 31.630 31.630 32.076 -0.446 RESID 31 (V): H 8.880 8.880 8.352 0.528 RESID 32 (Y): N 124.210 124.210 115.683 8.527 RESID 32 (Y): HA 4.450 4.450 4.478 -0.028 RESID 32 (Y): CA 61.030 61.030 61.335 -0.305 RESID 32 (Y): CB 40.030 40.030 38.828 1.202 RESID 32 (Y): H 8.620 8.620 7.484 1.136 RESID 33 (C): N 119.810 119.810 113.798 6.012 RESID 33 (C): HA 4.800 4.800 4.638 0.162 RESID 33 (C): CA 59.330 59.330 57.825 1.505 RESID 33 (C): CB 32.230 32.230 27.851 4.379 RESID 33 (C): H 8.090 8.090 7.844 0.246 RESID 34 (K): N 119.810 119.810 116.481 3.329 RESID 34 (K): HA 4.160 4.160 4.271 -0.111 RESID 34 (K): CA 57.830 57.830 57.377 0.453 RESID 34 (K): CB 29.230 29.230 29.958 -0.728 RESID 34 (K): H 7.870 7.870 8.255 -0.385 RESID 35 (Q): N 120.610 120.610 118.108 2.502 RESID 35 (Q): HA 4.370 4.370 4.387 -0.017 RESID 35 (Q): CA 55.430 55.430 55.040 0.390 RESID 35 (Q): CB 29.730 29.730 29.731 -0.001 RESID 35 (Q): H 8.250 8.250 7.765 0.485 RESID 36 (Q): N 123.610 123.610 122.671 0.939 RESID 36 (Q): HA 4.360 4.360 4.206 0.154 RESID 36 (Q): CA 56.830 56.830 55.838 0.992 RESID 36 (Q): CB 29.430 29.430 28.873 0.557 RESID 36 (Q): H 8.630 8.630 8.571 0.059 RESID 37 (L): N 131.410 131.410 128.671 2.739 RESID 37 (L): HA 4.100 4.100 4.313 -0.213 RESID 37 (L): CA 57.230 57.230 55.035 2.196 RESID 37 (L): CB 42.130 42.130 42.631 -0.501 RESID 37 (L): H 8.830 8.830 8.235 0.595 RESID 38 (L): N 126.410 126.410 122.484 3.926 RESID 38 (L): HA 4.290 4.290 4.331 -0.041 RESID 38 (L): CA 54.330 54.330 54.517 -0.188 RESID 38 (L): CB 42.930 42.930 42.462 0.468 RESID 38 (L): H 9.780 9.780 8.425 1.355 RESID 39 (R): N 126.610 126.610 121.624 4.986 RESID 39 (R): HA 3.450 3.450 3.607 -0.157 RESID 39 (R): CA 57.930 57.930 58.844 -0.914 RESID 39 (R): CB 27.030 27.030 29.597 -2.567 RESID 39 (R): H 8.880 8.880 8.688 0.192 RESID 40 (R): N 116.410 116.410 119.127 -2.717 RESID 40 (R): HA 4.000 4.000 3.994 0.006 RESID 40 (R): CA 58.530 58.530 59.397 -0.867 RESID 40 (R): CB 32.830 32.830 29.807 3.023 RESID 40 (R): H 8.590 8.590 8.480 0.110 RESID 41 (E): N 117.710 117.710 118.088 -0.378 RESID 41 (E): HA 4.260 4.260 4.160 0.100 RESID 41 (E): CA 58.930 58.930 58.359 0.570 RESID 41 (E): CB 30.530 30.530 29.141 1.389 RESID 41 (E): H 6.800 6.800 7.681 -0.881 RESID 42 (V): N 124.710 124.710 120.421 4.289 RESID 42 (V): HA 3.180 3.180 3.539 -0.359 RESID 42 (V): CA 67.530 67.530 66.301 1.229 RESID 42 (V): CB 31.330 31.330 31.517 -0.187 RESID 42 (V): H 7.760 7.760 7.457 0.303 RESID 43 (Y): N 118.310 118.310 117.741 0.569 RESID 43 (Y): HA 4.190 4.190 4.268 -0.078 RESID 43 (Y): CA 59.130 59.130 59.305 -0.175 RESID 43 (Y): CB 38.730 38.730 37.174 1.556 RESID 43 (Y): H 7.600 7.600 7.615 -0.015 RESID 44 (D): N 120.910 120.910 120.034 0.876 RESID 44 (D): HA 4.710 4.710 4.529 0.181 RESID 44 (D): CA 58.030 58.030 57.370 0.659 RESID 44 (D): CB 40.830 40.830 40.562 0.269 RESID 44 (D): H 8.660 8.660 7.665 0.995 RESID 45 (F): N 125.310 125.310 119.919 5.391 RESID 45 (F): HA 3.930 3.930 4.077 -0.147 RESID 45 (F): CA 62.630 62.630 61.596 1.034 RESID 45 (F): CB 39.030 39.030 39.345 -0.315 RESID 45 (F): H 8.250 8.250 7.788 0.462 RESID 46 (A): N 119.710 119.710 119.988 -0.278 RESID 46 (A): HA 4.500 4.500 4.236 0.264 RESID 46 (A): CA 54.130 54.130 53.582 0.548 RESID 46 (A): CB 18.730 18.730 18.586 0.144 RESID 46 (A): H 7.790 7.790 7.338 0.452 RESID 47 (F): N 123.210 123.210 118.671 4.539 RESID 47 (F): HA 4.550 4.550 4.310 0.240 RESID 47 (F): CA 60.530 60.530 61.080 -0.550 RESID 47 (F): CB 39.030 39.030 39.762 -0.732 RESID 47 (F): H 9.040 9.040 7.660 1.380 RESID 48 (R): N 119.810 119.810 118.222 1.588 RESID 48 (R): HA 4.050 4.050 4.462 -0.412 RESID 48 (R): CA 57.130 57.130 54.707 2.423 RESID 48 (R): CB 31.030 31.030 30.977 0.053 RESID 48 (R): H 8.100 8.100 7.833 0.267 RESID 49 (D): N 120.910 120.910 120.343 0.567 RESID 49 (D): HA 4.450 4.450 4.662 -0.212 RESID 49 (D): CA 54.530 54.530 54.071 0.459 RESID 49 (D): CB 39.930 39.930 40.108 -0.178 RESID 49 (D): H 8.010 8.010 8.486 -0.476 RESID 50 (L): N 118.510 118.510 124.992 -6.482 RESID 50 (L): HA 4.170 4.170 4.586 -0.416 RESID 50 (L): CA 54.230 54.230 53.566 0.664 RESID 50 (L): CB 41.230 41.230 45.512 -4.282 RESID 50 (L): H 6.720 6.720 7.811 -1.091 RESID 51 (C): N 117.410 117.410 119.141 -1.731 RESID 51 (C): HA 4.910 4.910 5.064 -0.154 RESID 51 (C): CA 58.730 58.730 57.624 1.106 RESID 51 (C): CB 28.730 28.730 30.682 -1.952 RESID 51 (C): H 8.030 8.030 8.542 -0.512 RESID 52 (I): N 125.110 125.110 124.081 1.029 RESID 52 (I): HA 3.990 3.990 4.298 -0.308 RESID 52 (I): CA 59.930 59.930 61.925 -1.995 RESID 52 (I): CB 37.730 37.730 38.249 -0.519 RESID 52 (I): H 8.450 8.450 8.679 -0.229 RESID 53 (V): N 127.010 127.010 124.149 2.861 RESID 53 (V): HA 4.350 4.350 4.374 -0.024 RESID 53 (V): CA 60.630 60.630 61.326 -0.696 RESID 53 (V): CB 34.230 34.230 32.524 1.706 RESID 53 (V): H 8.120 8.120 8.025 0.095 RESID 54 (Y): N 125.010 125.010 126.715 -1.705 RESID 54 (Y): HA 5.380 5.380 5.246 0.134 RESID 54 (Y): CA 57.430 57.430 57.320 0.110 RESID 54 (Y): CB 41.030 41.030 39.394 1.637 RESID 54 (Y): H 8.710 8.710 8.753 -0.043 RESID 55 (R): N 123.810 123.810 125.966 -2.156 RESID 55 (R): HA 4.630 4.630 4.286 0.344 RESID 55 (R): CA 55.330 55.330 55.573 -0.243 RESID 55 (R): CB 32.830 32.830 30.195 2.635 RESID 55 (R): H 8.860 8.860 8.388 0.472 RESID 56 (D): N 129.110 129.110 126.146 2.964 RESID 56 (D): HA 4.300 4.300 4.302 -0.002 RESID 56 (D): CA 55.730 55.730 56.144 -0.414 RESID 56 (D): CB 40.130 40.130 40.320 -0.190 RESID 56 (D): H 9.630 9.630 8.919 0.711 RESID 57 (G): N 104.510 104.510 105.881 -1.371 RESID 57 (G): CA 45.630 45.630 45.426 0.204 RESID 57 (G): H 8.710 8.710 8.505 0.205 RESID 58 (N): N 122.110 122.110 118.964 3.146 RESID 58 (N): HA 5.380 5.380 5.381 -0.001 RESID 58 (N): CA 50.330 50.330 50.971 -0.641 RESID 58 (N): CB 40.430 40.430 41.904 -1.474 RESID 58 (N): H 8.130 8.130 7.987 0.143 RESID 59 (P): HA 3.770 3.770 3.554 0.216 RESID 59 (P): CA 62.030 62.030 62.888 -0.858 RESID 59 (P): CB 33.430 33.430 31.250 2.180 RESID 60 (Y): N 119.910 119.910 123.840 -3.930 RESID 60 (Y): HA 4.350 4.350 4.926 -0.576 RESID 60 (Y): CA 58.130 58.130 56.613 1.517 RESID 60 (Y): CB 43.430 43.430 43.005 0.424 RESID 60 (Y): H 8.580 8.580 7.792 0.788 RESID 61 (A): N 123.710 123.710 120.824 2.886 RESID 61 (A): HA 4.380 4.380 4.622 -0.242 RESID 61 (A): CA 49.330 49.330 49.972 -0.642 RESID 61 (A): CB 20.230 20.230 21.788 -1.558 RESID 61 (A): H 7.980 7.980 9.028 -1.048 RESID 62 (V): N 120.610 120.610 117.494 3.116 RESID 62 (V): HA 5.480 5.480 4.568 0.912 RESID 62 (V): CA 61.330 61.330 60.742 0.588 RESID 62 (V): CB 36.230 36.230 34.002 2.228 RESID 62 (V): H 6.330 6.330 8.335 -2.005 RESID 63 (C): N 130.310 130.310 123.796 6.514 RESID 63 (C): HA 4.560 4.560 4.631 -0.071 RESID 63 (C): CA 58.430 58.430 57.602 0.828 RESID 63 (C): CB 31.030 31.030 29.655 1.375 RESID 63 (C): H 9.420 9.420 8.356 1.064 RESID 64 (D): N 121.110 121.110 121.296 -0.186 RESID 64 (D): HA 4.410 4.410 4.229 0.181 RESID 64 (D): CA 58.430 58.430 58.099 0.332 RESID 64 (D): CB 42.530 42.530 41.055 1.475 RESID 64 (D): H 9.040 9.040 9.150 -0.110 RESID 65 (K): N 121.910 121.910 118.998 2.912 RESID 65 (K): HA 3.990 3.990 4.119 -0.129 RESID 65 (K): CA 60.130 60.130 59.552 0.578 RESID 65 (K): CB 32.830 32.830 32.265 0.565 RESID 65 (K): H 8.330 8.330 8.262 0.068 RESID 66 (C): N 125.510 125.510 118.828 6.682 RESID 66 (C): HA 4.110 4.110 4.464 -0.354 RESID 66 (C): CA 63.730 63.730 61.489 2.241 RESID 66 (C): CB 30.630 30.630 25.928 4.702 RESID 66 (C): H 8.690 8.690 7.723 0.967 RESID 67 (L): N 125.110 125.110 122.547 2.563 RESID 67 (L): HA 4.030 4.030 4.089 -0.059 RESID 67 (L): CA 58.630 58.630 58.294 0.336 RESID 67 (L): CB 42.230 42.230 42.254 -0.024 RESID 67 (L): H 8.460 8.460 8.667 -0.207 RESID 68 (K): N 119.210 119.210 116.873 2.337 RESID 68 (K): HA 3.980 3.980 4.141 -0.161 RESID 68 (K): CA 59.030 59.030 58.026 1.004 RESID 68 (K): CB 32.230 32.230 32.564 -0.334 RESID 68 (K): H 7.830 7.830 7.713 0.117 RESID 69 (F): N 121.710 121.710 120.001 1.709 RESID 69 (F): HA 4.270 4.270 4.202 0.068 RESID 69 (F): CA 60.130 60.130 59.648 0.482 RESID 69 (F): CB 39.430 39.430 40.137 -0.707 RESID 69 (F): H 7.810 7.810 7.494 0.316 N HA C CA CB H RESID 3 (Q): -0.533 -0.332 ----- 1.585 -2.440 0.114 RESID 4 (D): 5.022 0.411 ----- -1.774 0.602 -0.076 RESID 5 (P): ----- -0.266 ----- 1.123 0.349 ----- RESID 6 (Q): -0.087 -0.220 ----- 1.264 1.606 0.978 RESID 7 (E): -2.413 0.151 ----- -0.567 0.309 -0.648 RESID 8 (R): 6.855 0.166 ----- -1.466 1.494 -1.354 RESID 9 (P): ----- -0.270 ----- 1.444 -0.019 ----- RESID 10 (R): 4.896 -0.096 ----- 0.773 1.964 -0.061 RESID 11 (K): -0.177 0.252 ----- -0.760 0.866 0.142 RESID 12 (L): -2.852 -0.133 ----- -0.157 0.612 0.957 RESID 13 (P): ----- 0.045 ----- 1.266 -0.436 ----- RESID 14 (Q): 0.356 -0.070 ----- 0.908 -0.022 -0.816 RESID 15 (L): 2.377 -0.164 ----- 0.787 0.324 0.227 RESID 16 (C): 0.589 -0.373 ----- 1.165 0.071 0.194 RESID 17 (T): 2.242 -0.074 ----- 0.182 0.432 0.115 RESID 18 (E): 4.710 -0.131 ----- 0.789 0.110 0.408 RESID 19 (L): 0.225 -0.281 ----- -0.748 -0.341 0.160 RESID 20 (Q): 2.201 -0.102 ----- -0.853 -0.271 0.079 RESID 21 (T): 2.651 0.092 ----- -2.103 -0.388 -0.180 RESID 22 (T): 0.161 -0.008 ----- 0.036 3.087 0.550 RESID 23 (I): 5.495 -0.204 ----- -0.736 0.398 0.405 RESID 24 (H): 4.470 -0.578 ----- -1.708 0.806 -1.250 RESID 25 (D): -2.321 0.037 ----- 0.477 1.410 -0.480 RESID 26 (I): 0.887 -0.020 ----- 0.699 -0.424 -0.018 RESID 27 (I): 2.424 0.137 ----- -0.098 -0.228 0.132 RESID 28 (L): 1.347 0.125 ----- -0.873 2.396 -0.147 RESID 29 (E): 2.969 -0.338 ----- 0.128 1.252 0.458 RESID 30 (C): 3.693 -0.936 ----- -1.790 3.736 -0.767 RESID 31 (V): 5.153 -0.428 ----- 0.260 -0.446 0.528 RESID 32 (Y): 8.527 -0.028 ----- -0.305 1.202 1.136 RESID 33 (C): 6.012 0.162 ----- 1.505 4.379 0.246 RESID 34 (K): 3.329 -0.111 ----- 0.453 -0.728 -0.385 RESID 35 (Q): 2.502 -0.017 ----- 0.390 -0.001 0.485 RESID 36 (Q): 0.939 0.154 ----- 0.992 0.557 0.059 RESID 37 (L): 2.739 -0.213 ----- 2.196 -0.501 0.595 RESID 38 (L): 3.926 -0.041 ----- -0.188 0.468 1.355 RESID 39 (R): 4.986 -0.157 ----- -0.914 -2.567 0.192 RESID 40 (R): -2.717 0.006 ----- -0.867 3.023 0.110 RESID 41 (E): -0.378 0.100 ----- 0.570 1.389 -0.881 RESID 42 (V): 4.289 -0.359 ----- 1.229 -0.187 0.303 RESID 43 (Y): 0.569 -0.078 ----- -0.175 1.556 -0.015 RESID 44 (D): 0.876 0.181 ----- 0.659 0.269 0.995 RESID 45 (F): 5.391 -0.147 ----- 1.034 -0.315 0.462 RESID 46 (A): -0.278 0.264 ----- 0.548 0.144 0.452 RESID 47 (F): 4.539 0.240 ----- -0.550 -0.732 1.380 RESID 48 (R): 1.588 -0.412 ----- 2.423 0.053 0.267 RESID 49 (D): 0.567 -0.212 ----- 0.459 -0.178 -0.476 RESID 50 (L): -6.482 -0.416 ----- 0.664 -4.282 -1.091 RESID 51 (C): -1.731 -0.154 ----- 1.106 -1.952 -0.512 RESID 52 (I): 1.029 -0.308 ----- -1.995 -0.519 -0.229 RESID 53 (V): 2.861 -0.024 ----- -0.696 1.706 0.095 RESID 54 (Y): -1.705 0.134 ----- 0.110 1.637 -0.043 RESID 55 (R): -2.156 0.344 ----- -0.243 2.635 0.472 RESID 56 (D): 2.964 -0.002 ----- -0.414 -0.190 0.711 RESID 57 (G): -1.371 ----- ----- 0.204 ----- 0.205 RESID 58 (N): 3.146 -0.001 ----- -0.641 -1.474 0.143 RESID 59 (P): ----- 0.216 ----- -0.858 2.180 ----- RESID 60 (Y): -3.930 -0.576 ----- 1.517 0.424 0.788 RESID 61 (A): 2.886 -0.242 ----- -0.642 -1.558 -1.048 RESID 62 (V): 3.116 0.912 ----- 0.588 2.228 -2.005 RESID 63 (C): 6.514 -0.071 ----- 0.828 1.375 1.064 RESID 64 (D): -0.186 0.181 ----- 0.332 1.475 -0.110 RESID 65 (K): 2.912 -0.129 ----- 0.578 0.565 0.068 RESID 66 (C): 6.682 -0.354 ----- 2.241 4.702 0.967 RESID 67 (L): 2.563 -0.059 ----- 0.336 -0.024 -0.207 RESID 68 (K): 2.337 -0.161 ----- 1.004 -0.334 0.117 RESID 69 (F): 1.709 0.068 ----- 0.482 -0.707 0.316 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 64 Average Difference: -1.858 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 69 Average Difference: 0.082 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 68 Average Difference: -0.182 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 67 Average Difference: -0.454 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 64 Average Difference: -0.078 +/- 0.658 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.164 -0.854 RESID 2 (F): HA 4.620 4.620 4.986 -0.366 RESID 2 (F): CA 57.330 57.330 58.421 -1.091 RESID 2 (F): CB 39.430 39.430 41.720 -2.290 RESID 2 (F): H 8.370 8.370 8.514 -0.144 RESID 3 (Q): N 123.510 123.510 123.032 0.478 RESID 3 (Q): HA 4.190 4.190 4.489 -0.299 RESID 3 (Q): CA 56.030 56.030 54.087 1.942 RESID 3 (Q): CB 29.930 29.930 29.705 0.225 RESID 3 (Q): H 8.250 8.250 7.855 0.395 RESID 4 (D): N 125.010 125.010 120.154 4.856 RESID 4 (D): HA 4.840 4.840 4.544 0.296 RESID 4 (D): CA 52.030 52.030 53.391 -1.361 RESID 4 (D): CB 41.730 41.730 41.466 0.264 RESID 4 (D): H 8.410 8.410 8.493 -0.083 RESID 5 (P): HA 4.120 4.120 4.386 -0.266 RESID 5 (P): CA 64.130 64.130 63.158 0.972 RESID 5 (P): CB 32.330 32.330 32.294 0.036 RESID 6 (Q): N 119.710 119.710 118.643 1.067 RESID 6 (Q): HA 4.150 4.150 4.190 -0.040 RESID 6 (Q): CA 56.630 56.630 56.140 0.490 RESID 6 (Q): CB 29.330 29.330 28.105 1.224 RESID 6 (Q): H 8.430 8.430 7.347 1.083 RESID 7 (E): N 122.110 122.110 123.820 -1.710 RESID 7 (E): HA 4.180 4.180 4.278 -0.098 RESID 7 (E): CA 56.130 56.130 55.630 0.500 RESID 7 (E): CB 30.530 30.530 30.648 -0.118 RESID 7 (E): H 7.940 7.940 9.178 -1.238 RESID 8 (R): N 123.410 123.410 116.189 7.221 RESID 8 (R): HA 4.410 4.410 4.300 0.110 RESID 8 (R): CA 54.130 54.130 55.826 -1.696 RESID 8 (R): CB 29.330 29.330 27.639 1.691 RESID 8 (R): H 7.670 7.670 8.602 -0.932 RESID 9 (P): HA 4.340 4.340 4.615 -0.275 RESID 9 (P): CA 63.530 63.530 62.552 0.978 RESID 9 (P): CB 32.630 32.630 32.863 -0.233 RESID 10 (R): N 123.810 123.810 119.311 4.499 RESID 10 (R): HA 4.660 4.660 4.507 0.153 RESID 10 (R): CA 56.830 56.830 57.041 -0.211 RESID 10 (R): CB 32.530 32.530 30.694 1.836 RESID 10 (R): H 8.700 8.700 8.785 -0.085 RESID 11 (K): N 118.310 118.310 119.591 -1.281 RESID 11 (K): HA 5.050 5.050 4.748 0.302 RESID 11 (K): CA 53.230 53.230 53.879 -0.649 RESID 11 (K): CB 35.630 35.630 33.553 2.077 RESID 11 (K): H 7.810 7.810 8.030 -0.220 RESID 12 (L): N 124.810 124.810 128.082 -3.272 RESID 12 (L): HA 4.150 4.150 4.239 -0.089 RESID 12 (L): CA 59.630 59.630 59.730 -0.100 RESID 12 (L): CB 40.530 40.530 39.856 0.674 RESID 12 (L): H 10.210 10.210 9.239 0.971 RESID 13 (P): HA 4.170 4.170 4.118 0.052 RESID 13 (P): CA 67.330 67.330 65.807 1.523 RESID 13 (P): CB 30.530 30.530 30.951 -0.421 RESID 14 (Q): N 117.710 117.710 116.994 0.716 RESID 14 (Q): HA 4.160 4.160 4.264 -0.104 RESID 14 (Q): CA 59.130 59.130 57.706 1.424 RESID 14 (Q): CB 28.630 28.630 29.074 -0.444 RESID 14 (Q): H 7.100 7.100 7.587 -0.487 RESID 15 (L): N 124.610 124.610 122.447 2.163 RESID 15 (L): HA 4.000 4.000 4.182 -0.182 RESID 15 (L): CA 58.630 58.630 58.174 0.456 RESID 15 (L): CB 42.030 42.030 41.992 0.038 RESID 15 (L): H 8.020 8.020 7.693 0.327 RESID 16 (C): N 117.210 117.210 116.287 0.923 RESID 16 (C): HA 3.730 3.730 4.082 -0.352 RESID 16 (C): CA 64.830 64.830 63.515 1.315 RESID 16 (C): CB 26.230 26.230 26.093 0.137 RESID 16 (C): H 8.410 8.410 8.189 0.221 RESID 17 (T): N 117.710 117.710 116.436 1.274 RESID 17 (T): HA 3.990 3.990 4.107 -0.117 RESID 17 (T): CA 66.830 66.830 66.753 0.077 RESID 17 (T): CB 68.830 68.830 68.589 0.241 RESID 17 (T): H 7.670 7.670 7.448 0.222 RESID 18 (E): N 125.410 125.410 121.632 3.778 RESID 18 (E): HA 4.060 4.060 4.186 -0.126 RESID 18 (E): CA 59.830 59.830 59.278 0.552 RESID 18 (E): CB 29.630 29.630 29.442 0.188 RESID 18 (E): H 7.980 7.980 7.796 0.184 RESID 19 (L): N 118.810 118.810 117.885 0.925 RESID 19 (L): HA 4.290 4.290 4.427 -0.137 RESID 19 (L): CA 54.930 54.930 54.886 0.044 RESID 19 (L): CB 42.230 42.230 42.443 -0.213 RESID 19 (L): H 7.990 7.990 7.599 0.391 RESID 20 (Q): N 118.310 118.310 115.384 2.926 RESID 20 (Q): HA 3.940 3.940 4.102 -0.162 RESID 20 (Q): CA 56.630 56.630 57.127 -0.497 RESID 20 (Q): CB 26.130 26.130 26.126 0.004 RESID 20 (Q): H 7.850 7.850 7.661 0.189 RESID 21 (T): N 115.810 115.810 113.088 2.722 RESID 21 (T): HA 4.920 4.920 4.647 0.273 RESID 21 (T): CA 58.730 58.730 59.786 -1.056 RESID 21 (T): CB 70.330 70.330 71.226 -0.896 RESID 21 (T): H 8.210 8.210 8.433 -0.223 RESID 22 (T): N 112.810 112.810 112.576 0.234 RESID 22 (T): HA 4.860 4.860 4.722 0.138 RESID 22 (T): CA 59.830 59.830 59.767 0.062 RESID 22 (T): CB 74.030 74.030 71.349 2.681 RESID 22 (T): H 8.620 8.620 7.965 0.655 RESID 23 (I): N 124.310 124.310 118.645 5.665 RESID 23 (I): HA 3.660 3.660 3.824 -0.164 RESID 23 (I): CA 62.730 62.730 62.616 0.114 RESID 23 (I): CB 38.230 38.230 37.660 0.570 RESID 23 (I): H 9.020 9.020 8.437 0.583 RESID 24 (H): N 119.210 119.210 114.829 4.381 RESID 24 (H): HA 4.380 4.380 5.061 -0.681 RESID 24 (H): CA 56.430 56.430 55.803 0.627 RESID 24 (H): CB 30.730 30.730 29.375 1.355 RESID 24 (H): H 6.870 6.870 7.645 -0.775 RESID 25 (D): N 116.510 116.510 118.331 -1.821 RESID 25 (D): HA 4.750 4.750 4.660 0.090 RESID 25 (D): CA 54.430 54.430 54.597 -0.168 RESID 25 (D): CB 44.330 44.330 43.409 0.921 RESID 25 (D): H 7.220 7.220 7.607 -0.387 RESID 26 (I): N 123.310 123.310 123.087 0.223 RESID 26 (I): HA 3.900 3.900 3.948 -0.048 RESID 26 (I): CA 63.130 63.130 62.466 0.664 RESID 26 (I): CB 37.930 37.930 38.425 -0.495 RESID 26 (I): H 7.690 7.690 7.802 -0.112 RESID 27 (I): N 130.910 130.910 129.640 1.270 RESID 27 (I): HA 4.360 4.360 4.154 0.206 RESID 27 (I): CA 58.830 58.830 58.992 -0.162 RESID 27 (I): CB 37.730 37.730 36.836 0.894 RESID 27 (I): H 8.230 8.230 8.183 0.047 RESID 28 (L): N 129.310 129.310 128.636 0.674 RESID 28 (L): HA 4.650 4.650 4.374 0.276 RESID 28 (L): CA 52.530 52.530 53.760 -1.230 RESID 28 (L): CB 48.330 48.330 44.444 3.886 RESID 28 (L): H 8.450 8.450 8.409 0.041 RESID 29 (E): N 121.810 121.810 119.203 2.607 RESID 29 (E): HA 4.660 4.660 4.980 -0.320 RESID 29 (E): CA 53.730 53.730 54.546 -0.816 RESID 29 (E): CB 32.930 32.930 32.715 0.215 RESID 29 (E): H 8.820 8.820 8.335 0.485 RESID 30 (C): N 125.510 125.510 121.964 3.546 RESID 30 (C): HA 4.030 4.030 4.945 -0.915 RESID 30 (C): CA 58.230 58.230 59.600 -1.370 RESID 30 (C): CB 31.830 31.830 27.971 3.859 RESID 30 (C): H 8.240 8.240 8.752 -0.512 RESID 31 (V): N 132.310 132.310 127.028 5.282 RESID 31 (V): HA 3.080 3.080 3.272 -0.192 RESID 31 (V): CA 64.330 64.330 64.571 -0.241 RESID 31 (V): CB 31.630 31.630 31.939 -0.309 RESID 31 (V): H 8.880 8.880 8.230 0.650 RESID 32 (Y): N 124.210 124.210 115.495 8.715 RESID 32 (Y): HA 4.450 4.450 4.511 -0.061 RESID 32 (Y): CA 61.030 61.030 60.148 0.882 RESID 32 (Y): CB 40.030 40.030 38.710 1.320 RESID 32 (Y): H 8.620 8.620 7.253 1.367 RESID 33 (C): N 119.810 119.810 117.075 2.735 RESID 33 (C): HA 4.800 4.800 4.286 0.514 RESID 33 (C): CA 59.330 59.330 59.423 -0.093 RESID 33 (C): CB 32.230 32.230 27.163 5.067 RESID 33 (C): H 8.090 8.090 7.614 0.476 RESID 34 (K): N 119.810 119.810 116.986 2.824 RESID 34 (K): HA 4.160 4.160 4.207 -0.047 RESID 34 (K): CA 57.830 57.830 56.934 0.897 RESID 34 (K): CB 29.230 29.230 30.786 -1.556 RESID 34 (K): H 7.870 7.870 8.107 -0.237 RESID 35 (Q): N 120.610 120.610 116.763 3.847 RESID 35 (Q): HA 4.370 4.370 4.544 -0.174 RESID 35 (Q): CA 55.430 55.430 54.180 1.250 RESID 35 (Q): CB 29.730 29.730 31.133 -1.403 RESID 35 (Q): H 8.250 8.250 7.869 0.381 RESID 36 (Q): N 123.610 123.610 121.426 2.184 RESID 36 (Q): HA 4.360 4.360 4.260 0.100 RESID 36 (Q): CA 56.830 56.830 56.648 0.182 RESID 36 (Q): CB 29.430 29.430 28.951 0.479 RESID 36 (Q): H 8.630 8.630 8.542 0.088 RESID 37 (L): N 131.410 131.410 126.991 4.419 RESID 37 (L): HA 4.100 4.100 4.332 -0.232 RESID 37 (L): CA 57.230 57.230 54.484 2.746 RESID 37 (L): CB 42.130 42.130 42.738 -0.608 RESID 37 (L): H 8.830 8.830 8.519 0.311 RESID 38 (L): N 126.410 126.410 122.167 4.243 RESID 38 (L): HA 4.290 4.290 4.242 0.048 RESID 38 (L): CA 54.330 54.330 54.701 -0.371 RESID 38 (L): CB 42.930 42.930 42.728 0.202 RESID 38 (L): H 9.780 9.780 8.305 1.475 RESID 39 (R): N 126.610 126.610 120.728 5.882 RESID 39 (R): HA 3.450 3.450 3.691 -0.241 RESID 39 (R): CA 57.930 57.930 58.889 -0.959 RESID 39 (R): CB 27.030 27.030 29.613 -2.583 RESID 39 (R): H 8.880 8.880 8.769 0.111 RESID 40 (R): N 116.410 116.410 120.310 -3.900 RESID 40 (R): HA 4.000 4.000 4.105 -0.105 RESID 40 (R): CA 58.530 58.530 59.488 -0.958 RESID 40 (R): CB 32.830 32.830 29.829 3.001 RESID 40 (R): H 8.590 8.590 8.673 -0.083 RESID 41 (E): N 117.710 117.710 118.268 -0.558 RESID 41 (E): HA 4.260 4.260 4.246 0.014 RESID 41 (E): CA 58.930 58.930 58.452 0.478 RESID 41 (E): CB 30.530 30.530 28.689 1.841 RESID 41 (E): H 6.800 6.800 7.799 -0.999 RESID 42 (V): N 124.710 124.710 121.719 2.991 RESID 42 (V): HA 3.180 3.180 3.556 -0.376 RESID 42 (V): CA 67.530 67.530 66.694 0.836 RESID 42 (V): CB 31.330 31.330 31.625 -0.295 RESID 42 (V): H 7.760 7.760 7.644 0.116 RESID 43 (Y): N 118.310 118.310 118.478 -0.168 RESID 43 (Y): HA 4.190 4.190 4.302 -0.112 RESID 43 (Y): CA 59.130 59.130 59.374 -0.244 RESID 43 (Y): CB 38.730 38.730 37.448 1.282 RESID 43 (Y): H 7.600 7.600 7.950 -0.350 RESID 44 (D): N 120.910 120.910 119.856 1.054 RESID 44 (D): HA 4.710 4.710 4.357 0.353 RESID 44 (D): CA 58.030 58.030 57.523 0.507 RESID 44 (D): CB 40.830 40.830 40.944 -0.114 RESID 44 (D): H 8.660 8.660 7.810 0.850 RESID 45 (F): N 125.310 125.310 119.571 5.739 RESID 45 (F): HA 3.930 3.930 4.265 -0.335 RESID 45 (F): CA 62.630 62.630 61.053 1.577 RESID 45 (F): CB 39.030 39.030 39.423 -0.393 RESID 45 (F): H 8.250 8.250 8.274 -0.024 RESID 46 (A): N 119.710 119.710 121.422 -1.712 RESID 46 (A): HA 4.500 4.500 4.207 0.293 RESID 46 (A): CA 54.130 54.130 53.590 0.540 RESID 46 (A): CB 18.730 18.730 18.311 0.419 RESID 46 (A): H 7.790 7.790 7.918 -0.128 RESID 47 (F): N 123.210 123.210 117.928 5.282 RESID 47 (F): HA 4.550 4.550 4.364 0.186 RESID 47 (F): CA 60.530 60.530 60.172 0.358 RESID 47 (F): CB 39.030 39.030 39.756 -0.726 RESID 47 (F): H 9.040 9.040 7.818 1.222 RESID 48 (R): N 119.810 119.810 119.074 0.736 RESID 48 (R): HA 4.050 4.050 4.451 -0.401 RESID 48 (R): CA 57.130 57.130 54.358 2.772 RESID 48 (R): CB 31.030 31.030 31.637 -0.608 RESID 48 (R): H 8.100 8.100 7.440 0.660 RESID 49 (D): N 120.910 120.910 121.975 -1.065 RESID 49 (D): HA 4.450 4.450 4.555 -0.105 RESID 49 (D): CA 54.530 54.530 54.188 0.342 RESID 49 (D): CB 39.930 39.930 39.649 0.281 RESID 49 (D): H 8.010 8.010 8.596 -0.586 RESID 50 (L): N 118.510 118.510 120.815 -2.305 RESID 50 (L): HA 4.170 4.170 4.348 -0.178 RESID 50 (L): CA 54.230 54.230 54.058 0.172 RESID 50 (L): CB 41.230 41.230 43.264 -2.034 RESID 50 (L): H 6.720 6.720 7.764 -1.044 RESID 51 (C): N 117.410 117.410 116.889 0.521 RESID 51 (C): HA 4.910 4.910 5.240 -0.330 RESID 51 (C): CA 58.730 58.730 57.469 1.260 RESID 51 (C): CB 28.730 28.730 31.535 -2.805 RESID 51 (C): H 8.030 8.030 8.299 -0.269 RESID 52 (I): N 125.110 125.110 122.680 2.430 RESID 52 (I): HA 3.990 3.990 4.204 -0.214 RESID 52 (I): CA 59.930 59.930 61.905 -1.975 RESID 52 (I): CB 37.730 37.730 38.460 -0.730 RESID 52 (I): H 8.450 8.450 8.584 -0.134 RESID 53 (V): N 127.010 127.010 126.905 0.105 RESID 53 (V): HA 4.350 4.350 4.286 0.064 RESID 53 (V): CA 60.630 60.630 61.351 -0.721 RESID 53 (V): CB 34.230 34.230 33.020 1.210 RESID 53 (V): H 8.120 8.120 8.320 -0.200 RESID 54 (Y): N 125.010 125.010 127.519 -2.509 RESID 54 (Y): HA 5.380 5.380 5.097 0.283 RESID 54 (Y): CA 57.430 57.430 57.380 0.050 RESID 54 (Y): CB 41.030 41.030 38.993 2.037 RESID 54 (Y): H 8.710 8.710 8.851 -0.141 RESID 55 (R): N 123.810 123.810 126.381 -2.571 RESID 55 (R): HA 4.630 4.630 4.231 0.399 RESID 55 (R): CA 55.330 55.330 55.660 -0.330 RESID 55 (R): CB 32.830 32.830 29.280 3.550 RESID 55 (R): H 8.860 8.860 8.433 0.427 RESID 56 (D): N 129.110 129.110 126.292 2.818 RESID 56 (D): HA 4.300 4.300 4.380 -0.080 RESID 56 (D): CA 55.730 55.730 56.281 -0.550 RESID 56 (D): CB 40.130 40.130 40.247 -0.117 RESID 56 (D): H 9.630 9.630 8.889 0.741 RESID 57 (G): N 104.510 104.510 106.310 -1.800 RESID 57 (G): CA 45.630 45.630 45.465 0.165 RESID 57 (G): H 8.710 8.710 8.405 0.305 RESID 58 (N): N 122.110 122.110 118.007 4.103 RESID 58 (N): HA 5.380 5.380 5.303 0.077 RESID 58 (N): CA 50.330 50.330 50.383 -0.053 RESID 58 (N): CB 40.430 40.430 41.608 -1.177 RESID 58 (N): H 8.130 8.130 7.690 0.440 RESID 59 (P): HA 3.770 3.770 3.425 0.345 RESID 59 (P): CA 62.030 62.030 62.717 -0.687 RESID 59 (P): CB 33.430 33.430 31.258 2.172 RESID 60 (Y): N 119.910 119.910 123.177 -3.267 RESID 60 (Y): HA 4.350 4.350 4.597 -0.247 RESID 60 (Y): CA 58.130 58.130 56.868 1.262 RESID 60 (Y): CB 43.430 43.430 42.983 0.447 RESID 60 (Y): H 8.580 8.580 8.475 0.105 RESID 61 (A): N 123.710 123.710 121.382 2.328 RESID 61 (A): HA 4.380 4.380 4.423 -0.043 RESID 61 (A): CA 49.330 49.330 49.605 -0.275 RESID 61 (A): CB 20.230 20.230 21.183 -0.953 RESID 61 (A): H 7.980 7.980 8.939 -0.959 RESID 62 (V): N 120.610 120.610 117.943 2.667 RESID 62 (V): HA 5.480 5.480 4.282 1.198 RESID 62 (V): CA 61.330 61.330 61.085 0.245 RESID 62 (V): CB 36.230 36.230 33.403 2.827 RESID 62 (V): H 6.330 6.330 7.890 -1.560 RESID 63 (C): N 130.310 130.310 124.258 6.052 RESID 63 (C): HA 4.560 4.560 4.487 0.073 RESID 63 (C): CA 58.430 58.430 57.982 0.448 RESID 63 (C): CB 31.030 31.030 29.494 1.536 RESID 63 (C): H 9.420 9.420 8.330 1.090 RESID 64 (D): N 121.110 121.110 119.834 1.276 RESID 64 (D): HA 4.410 4.410 4.439 -0.029 RESID 64 (D): CA 58.430 58.430 57.393 1.037 RESID 64 (D): CB 42.530 42.530 41.012 1.518 RESID 64 (D): H 9.040 9.040 9.024 0.016 RESID 65 (K): N 121.910 121.910 119.183 2.727 RESID 65 (K): HA 3.990 3.990 4.371 -0.381 RESID 65 (K): CA 60.130 60.130 58.891 1.239 RESID 65 (K): CB 32.830 32.830 32.708 0.122 RESID 65 (K): H 8.330 8.330 7.588 0.742 RESID 66 (C): N 125.510 125.510 119.400 6.110 RESID 66 (C): HA 4.110 4.110 4.295 -0.185 RESID 66 (C): CA 63.730 63.730 61.990 1.740 RESID 66 (C): CB 30.630 30.630 25.656 4.974 RESID 66 (C): H 8.690 8.690 7.805 0.885 RESID 67 (L): N 125.110 125.110 121.997 3.113 RESID 67 (L): HA 4.030 4.030 4.146 -0.116 RESID 67 (L): CA 58.630 58.630 58.109 0.521 RESID 67 (L): CB 42.230 42.230 42.169 0.062 RESID 67 (L): H 8.460 8.460 8.181 0.279 RESID 68 (K): N 119.210 119.210 116.347 2.863 RESID 68 (K): HA 3.980 3.980 4.217 -0.237 RESID 68 (K): CA 59.030 59.030 57.849 1.181 RESID 68 (K): CB 32.230 32.230 32.376 -0.146 RESID 68 (K): H 7.830 7.830 7.852 -0.022 RESID 69 (F): N 121.710 121.710 119.339 2.371 RESID 69 (F): HA 4.270 4.270 4.212 0.058 RESID 69 (F): CA 60.130 60.130 60.920 -0.790 RESID 69 (F): CB 39.430 39.430 39.689 -0.259 RESID 69 (F): H 7.810 7.810 7.973 -0.163 N HA C CA CB H RESID 3 (Q): 0.478 -0.299 ----- 1.942 0.225 0.395 RESID 4 (D): 4.856 0.296 ----- -1.361 0.264 -0.083 RESID 5 (P): ----- -0.266 ----- 0.972 0.036 ----- RESID 6 (Q): 1.067 -0.040 ----- 0.490 1.224 1.083 RESID 7 (E): -1.710 -0.098 ----- 0.500 -0.118 -1.238 RESID 8 (R): 7.221 0.110 ----- -1.696 1.691 -0.932 RESID 9 (P): ----- -0.275 ----- 0.978 -0.233 ----- RESID 10 (R): 4.499 0.153 ----- -0.211 1.836 -0.085 RESID 11 (K): -1.281 0.302 ----- -0.649 2.077 -0.220 RESID 12 (L): -3.272 -0.089 ----- -0.100 0.674 0.971 RESID 13 (P): ----- 0.052 ----- 1.523 -0.421 ----- RESID 14 (Q): 0.716 -0.104 ----- 1.424 -0.444 -0.487 RESID 15 (L): 2.163 -0.182 ----- 0.456 0.038 0.327 RESID 16 (C): 0.923 -0.352 ----- 1.315 0.137 0.221 RESID 17 (T): 1.274 -0.117 ----- 0.077 0.241 0.222 RESID 18 (E): 3.778 -0.126 ----- 0.552 0.188 0.184 RESID 19 (L): 0.925 -0.137 ----- 0.044 -0.213 0.391 RESID 20 (Q): 2.926 -0.162 ----- -0.497 0.004 0.189 RESID 21 (T): 2.722 0.273 ----- -1.056 -0.896 -0.223 RESID 22 (T): 0.234 0.138 ----- 0.062 2.681 0.655 RESID 23 (I): 5.665 -0.164 ----- 0.114 0.570 0.583 RESID 24 (H): 4.381 -0.681 ----- 0.627 1.355 -0.775 RESID 25 (D): -1.821 0.090 ----- -0.168 0.921 -0.387 RESID 26 (I): 0.223 -0.048 ----- 0.664 -0.495 -0.112 RESID 27 (I): 1.270 0.206 ----- -0.162 0.894 0.047 RESID 28 (L): 0.674 0.276 ----- -1.230 3.886 0.041 RESID 29 (E): 2.607 -0.320 ----- -0.816 0.215 0.485 RESID 30 (C): 3.546 -0.915 ----- -1.370 3.859 -0.512 RESID 31 (V): 5.282 -0.192 ----- -0.241 -0.309 0.650 RESID 32 (Y): 8.715 -0.061 ----- 0.882 1.320 1.367 RESID 33 (C): 2.735 0.514 ----- -0.093 5.067 0.476 RESID 34 (K): 2.824 -0.047 ----- 0.897 -1.556 -0.237 RESID 35 (Q): 3.847 -0.174 ----- 1.250 -1.403 0.381 RESID 36 (Q): 2.184 0.100 ----- 0.182 0.479 0.088 RESID 37 (L): 4.419 -0.232 ----- 2.746 -0.608 0.311 RESID 38 (L): 4.243 0.048 ----- -0.371 0.202 1.475 RESID 39 (R): 5.882 -0.241 ----- -0.959 -2.583 0.111 RESID 40 (R): -3.900 -0.105 ----- -0.958 3.001 -0.083 RESID 41 (E): -0.558 0.014 ----- 0.478 1.841 -0.999 RESID 42 (V): 2.991 -0.376 ----- 0.836 -0.295 0.116 RESID 43 (Y): -0.168 -0.112 ----- -0.244 1.282 -0.350 RESID 44 (D): 1.054 0.353 ----- 0.507 -0.114 0.850 RESID 45 (F): 5.739 -0.335 ----- 1.577 -0.393 -0.024 RESID 46 (A): -1.712 0.293 ----- 0.540 0.419 -0.128 RESID 47 (F): 5.282 0.186 ----- 0.358 -0.726 1.222 RESID 48 (R): 0.736 -0.401 ----- 2.772 -0.608 0.660 RESID 49 (D): -1.065 -0.105 ----- 0.342 0.281 -0.586 RESID 50 (L): -2.305 -0.178 ----- 0.172 -2.034 -1.044 RESID 51 (C): 0.521 -0.330 ----- 1.260 -2.805 -0.269 RESID 52 (I): 2.430 -0.214 ----- -1.975 -0.730 -0.134 RESID 53 (V): 0.105 0.064 ----- -0.721 1.210 -0.200 RESID 54 (Y): -2.509 0.283 ----- 0.050 2.037 -0.141 RESID 55 (R): -2.571 0.399 ----- -0.330 3.550 0.427 RESID 56 (D): 2.818 -0.080 ----- -0.550 -0.117 0.741 RESID 57 (G): -1.800 ----- ----- 0.165 ----- 0.305 RESID 58 (N): 4.103 0.077 ----- -0.053 -1.177 0.440 RESID 59 (P): ----- 0.345 ----- -0.687 2.172 ----- RESID 60 (Y): -3.267 -0.247 ----- 1.262 0.447 0.105 RESID 61 (A): 2.328 -0.043 ----- -0.275 -0.953 -0.959 RESID 62 (V): 2.667 1.198 ----- 0.245 2.827 -1.560 RESID 63 (C): 6.052 0.073 ----- 0.448 1.536 1.090 RESID 64 (D): 1.276 -0.029 ----- 1.037 1.518 0.016 RESID 65 (K): 2.727 -0.381 ----- 1.239 0.122 0.742 RESID 66 (C): 6.110 -0.185 ----- 1.740 4.974 0.885 RESID 67 (L): 3.113 -0.116 ----- 0.521 0.062 0.279 RESID 68 (K): 2.863 -0.237 ----- 1.181 -0.146 -0.022 RESID 69 (F): 2.371 0.058 ----- -0.790 -0.259 -0.163 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 64 Average Difference: -1.856 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 69 Average Difference: 0.053 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 68 Average Difference: -0.232 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 67 Average Difference: -0.529 +/- 1.614 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 64 Average Difference: -0.100 +/- 0.621 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 121.477 0.833 RESID 2 (F): HA 4.620 4.620 4.976 -0.356 RESID 2 (F): CA 57.330 57.330 57.555 -0.225 RESID 2 (F): CB 39.430 39.430 41.815 -2.385 RESID 2 (F): H 8.370 8.370 8.431 -0.061 RESID 3 (Q): N 123.510 123.510 122.593 0.917 RESID 3 (Q): HA 4.190 4.190 4.503 -0.313 RESID 3 (Q): CA 56.030 56.030 55.758 0.272 RESID 3 (Q): CB 29.930 29.930 30.788 -0.858 RESID 3 (Q): H 8.250 8.250 9.764 -1.514 RESID 4 (D): N 125.010 125.010 119.542 5.468 RESID 4 (D): HA 4.840 4.840 4.814 0.026 RESID 4 (D): CA 52.030 52.030 52.175 -0.145 RESID 4 (D): CB 41.730 41.730 41.415 0.315 RESID 4 (D): H 8.410 8.410 8.496 -0.086 RESID 5 (P): HA 4.120 4.120 4.450 -0.330 RESID 5 (P): CA 64.130 64.130 63.912 0.218 RESID 5 (P): CB 32.330 32.330 32.688 -0.358 RESID 6 (Q): N 119.710 119.710 116.668 3.042 RESID 6 (Q): HA 4.150 4.150 4.346 -0.196 RESID 6 (Q): CA 56.630 56.630 55.459 1.171 RESID 6 (Q): CB 29.330 29.330 28.569 0.761 RESID 6 (Q): H 8.430 8.430 7.777 0.653 RESID 7 (E): N 122.110 122.110 121.861 0.249 RESID 7 (E): HA 4.180 4.180 4.251 -0.071 RESID 7 (E): CA 56.130 56.130 57.241 -1.111 RESID 7 (E): CB 30.530 30.530 30.668 -0.138 RESID 7 (E): H 7.940 7.940 8.018 -0.078 RESID 8 (R): N 123.410 123.410 119.997 3.413 RESID 8 (R): HA 4.410 4.410 4.065 0.345 RESID 8 (R): CA 54.130 54.130 52.460 1.670 RESID 8 (R): CB 29.330 29.330 28.938 0.392 RESID 8 (R): H 7.670 7.670 7.522 0.148 RESID 9 (P): HA 4.340 4.340 4.508 -0.168 RESID 9 (P): CA 63.530 63.530 62.069 1.461 RESID 9 (P): CB 32.630 32.630 33.581 -0.951 RESID 10 (R): N 123.810 123.810 117.975 5.835 RESID 10 (R): HA 4.660 4.660 4.582 0.078 RESID 10 (R): CA 56.830 56.830 55.490 1.339 RESID 10 (R): CB 32.530 32.530 30.872 1.658 RESID 10 (R): H 8.700 8.700 8.712 -0.012 RESID 11 (K): N 118.310 118.310 118.081 0.229 RESID 11 (K): HA 5.050 5.050 4.672 0.378 RESID 11 (K): CA 53.230 53.230 54.607 -1.377 RESID 11 (K): CB 35.630 35.630 34.809 0.821 RESID 11 (K): H 7.810 7.810 7.574 0.236 RESID 12 (L): N 124.810 124.810 126.941 -2.131 RESID 12 (L): HA 4.150 4.150 4.300 -0.150 RESID 12 (L): CA 59.630 59.630 59.622 0.008 RESID 12 (L): CB 40.530 40.530 39.906 0.624 RESID 12 (L): H 10.210 10.210 9.101 1.109 RESID 13 (P): HA 4.170 4.170 4.178 -0.008 RESID 13 (P): CA 67.330 67.330 65.987 1.343 RESID 13 (P): CB 30.530 30.530 30.782 -0.252 RESID 14 (Q): N 117.710 117.710 117.372 0.338 RESID 14 (Q): HA 4.160 4.160 4.139 0.021 RESID 14 (Q): CA 59.130 59.130 59.249 -0.119 RESID 14 (Q): CB 28.630 28.630 28.192 0.438 RESID 14 (Q): H 7.100 7.100 8.306 -1.206 RESID 15 (L): N 124.610 124.610 122.192 2.418 RESID 15 (L): HA 4.000 4.000 4.040 -0.040 RESID 15 (L): CA 58.630 58.630 58.298 0.332 RESID 15 (L): CB 42.030 42.030 41.875 0.155 RESID 15 (L): H 8.020 8.020 8.434 -0.414 RESID 16 (C): N 117.210 117.210 116.769 0.441 RESID 16 (C): HA 3.730 3.730 4.060 -0.330 RESID 16 (C): CA 64.830 64.830 64.252 0.578 RESID 16 (C): CB 26.230 26.230 26.491 -0.261 RESID 16 (C): H 8.410 8.410 8.594 -0.184 RESID 17 (T): N 117.710 117.710 116.986 0.724 RESID 17 (T): HA 3.990 3.990 4.085 -0.095 RESID 17 (T): CA 66.830 66.830 66.606 0.224 RESID 17 (T): CB 68.830 68.830 68.682 0.148 RESID 17 (T): H 7.670 7.670 7.792 -0.122 RESID 18 (E): N 125.410 125.410 121.811 3.599 RESID 18 (E): HA 4.060 4.060 4.203 -0.143 RESID 18 (E): CA 59.830 59.830 59.127 0.703 RESID 18 (E): CB 29.630 29.630 29.648 -0.018 RESID 18 (E): H 7.980 7.980 8.313 -0.333 RESID 19 (L): N 118.810 118.810 117.313 1.497 RESID 19 (L): HA 4.290 4.290 4.263 0.027 RESID 19 (L): CA 54.930 54.930 54.925 0.005 RESID 19 (L): CB 42.230 42.230 42.292 -0.062 RESID 19 (L): H 7.990 7.990 7.829 0.161 RESID 20 (Q): N 118.310 118.310 115.400 2.910 RESID 20 (Q): HA 3.940 3.940 4.061 -0.121 RESID 20 (Q): CA 56.630 56.630 57.007 -0.377 RESID 20 (Q): CB 26.130 26.130 26.444 -0.314 RESID 20 (Q): H 7.850 7.850 7.657 0.193 RESID 21 (T): N 115.810 115.810 112.631 3.179 RESID 21 (T): HA 4.920 4.920 4.857 0.063 RESID 21 (T): CA 58.730 58.730 60.543 -1.813 RESID 21 (T): CB 70.330 70.330 70.856 -0.526 RESID 21 (T): H 8.210 8.210 8.332 -0.122 RESID 22 (T): N 112.810 112.810 111.232 1.578 RESID 22 (T): HA 4.860 4.860 4.935 -0.075 RESID 22 (T): CA 59.830 59.830 59.353 0.477 RESID 22 (T): CB 74.030 74.030 71.406 2.623 RESID 22 (T): H 8.620 8.620 8.055 0.565 RESID 23 (I): N 124.310 124.310 116.410 7.900 RESID 23 (I): HA 3.660 3.660 4.003 -0.343 RESID 23 (I): CA 62.730 62.730 62.231 0.499 RESID 23 (I): CB 38.230 38.230 37.222 1.008 RESID 23 (I): H 9.020 9.020 8.520 0.500 RESID 24 (H): N 119.210 119.210 113.753 5.457 RESID 24 (H): HA 4.380 4.380 4.828 -0.448 RESID 24 (H): CA 56.430 56.430 56.004 0.426 RESID 24 (H): CB 30.730 30.730 31.369 -0.639 RESID 24 (H): H 6.870 6.870 7.484 -0.614 RESID 25 (D): N 116.510 116.510 119.175 -2.665 RESID 25 (D): HA 4.750 4.750 4.689 0.061 RESID 25 (D): CA 54.430 54.430 53.954 0.476 RESID 25 (D): CB 44.330 44.330 42.977 1.353 RESID 25 (D): H 7.220 7.220 7.632 -0.412 RESID 26 (I): N 123.310 123.310 122.009 1.301 RESID 26 (I): HA 3.900 3.900 4.012 -0.112 RESID 26 (I): CA 63.130 63.130 62.413 0.717 RESID 26 (I): CB 37.930 37.930 38.842 -0.912 RESID 26 (I): H 7.690 7.690 7.598 0.092 RESID 27 (I): N 130.910 130.910 128.981 1.929 RESID 27 (I): HA 4.360 4.360 4.203 0.157 RESID 27 (I): CA 58.830 58.830 59.922 -1.092 RESID 27 (I): CB 37.730 37.730 36.664 1.065 RESID 27 (I): H 8.230 8.230 8.313 -0.083 RESID 28 (L): N 129.310 129.310 128.803 0.507 RESID 28 (L): HA 4.650 4.650 4.611 0.039 RESID 28 (L): CA 52.530 52.530 53.769 -1.239 RESID 28 (L): CB 48.330 48.330 46.376 1.954 RESID 28 (L): H 8.450 8.450 8.530 -0.080 RESID 29 (E): N 121.810 121.810 119.276 2.534 RESID 29 (E): HA 4.660 4.660 4.952 -0.292 RESID 29 (E): CA 53.730 53.730 53.477 0.253 RESID 29 (E): CB 32.930 32.930 32.435 0.495 RESID 29 (E): H 8.820 8.820 8.558 0.262 RESID 30 (C): N 125.510 125.510 121.050 4.460 RESID 30 (C): HA 4.030 4.030 5.042 -1.012 RESID 30 (C): CA 58.230 58.230 59.331 -1.101 RESID 30 (C): CB 31.830 31.830 28.174 3.656 RESID 30 (C): H 8.240 8.240 8.783 -0.543 RESID 31 (V): N 132.310 132.310 126.475 5.835 RESID 31 (V): HA 3.080 3.080 3.250 -0.170 RESID 31 (V): CA 64.330 64.330 64.158 0.172 RESID 31 (V): CB 31.630 31.630 32.006 -0.376 RESID 31 (V): H 8.880 8.880 8.141 0.739 RESID 32 (Y): N 124.210 124.210 115.920 8.290 RESID 32 (Y): HA 4.450 4.450 4.510 -0.060 RESID 32 (Y): CA 61.030 61.030 59.647 1.383 RESID 32 (Y): CB 40.030 40.030 39.130 0.899 RESID 32 (Y): H 8.620 8.620 7.492 1.128 RESID 33 (C): N 119.810 119.810 115.849 3.961 RESID 33 (C): HA 4.800 4.800 4.697 0.103 RESID 33 (C): CA 59.330 59.330 58.943 0.387 RESID 33 (C): CB 32.230 32.230 28.390 3.840 RESID 33 (C): H 8.090 8.090 7.803 0.287 RESID 34 (K): N 119.810 119.810 118.763 1.047 RESID 34 (K): HA 4.160 4.160 4.136 0.024 RESID 34 (K): CA 57.830 57.830 56.948 0.882 RESID 34 (K): CB 29.230 29.230 30.826 -1.596 RESID 34 (K): H 7.870 7.870 7.806 0.064 RESID 35 (Q): N 120.610 120.610 117.642 2.968 RESID 35 (Q): HA 4.370 4.370 4.499 -0.129 RESID 35 (Q): CA 55.430 55.430 54.513 0.917 RESID 35 (Q): CB 29.730 29.730 30.533 -0.803 RESID 35 (Q): H 8.250 8.250 7.953 0.297 RESID 36 (Q): N 123.610 123.610 124.930 -1.320 RESID 36 (Q): HA 4.360 4.360 4.253 0.107 RESID 36 (Q): CA 56.830 56.830 57.273 -0.443 RESID 36 (Q): CB 29.430 29.430 28.668 0.762 RESID 36 (Q): H 8.630 8.630 8.632 -0.002 RESID 37 (L): N 131.410 131.410 126.154 5.256 RESID 37 (L): HA 4.100 4.100 4.308 -0.208 RESID 37 (L): CA 57.230 57.230 54.736 2.494 RESID 37 (L): CB 42.130 42.130 42.969 -0.840 RESID 37 (L): H 8.830 8.830 8.604 0.226 RESID 38 (L): N 126.410 126.410 121.869 4.541 RESID 38 (L): HA 4.290 4.290 4.478 -0.188 RESID 38 (L): CA 54.330 54.330 53.867 0.463 RESID 38 (L): CB 42.930 42.930 42.978 -0.048 RESID 38 (L): H 9.780 9.780 8.039 1.741 RESID 39 (R): N 126.610 126.610 121.531 5.079 RESID 39 (R): HA 3.450 3.450 3.849 -0.399 RESID 39 (R): CA 57.930 57.930 59.281 -1.351 RESID 39 (R): CB 27.030 27.030 29.962 -2.932 RESID 39 (R): H 8.880 8.880 8.744 0.136 RESID 40 (R): N 116.410 116.410 117.678 -1.268 RESID 40 (R): HA 4.000 4.000 3.942 0.058 RESID 40 (R): CA 58.530 58.530 59.346 -0.817 RESID 40 (R): CB 32.830 32.830 29.572 3.258 RESID 40 (R): H 8.590 8.590 8.344 0.246 RESID 41 (E): N 117.710 117.710 119.373 -1.663 RESID 41 (E): HA 4.260 4.260 4.200 0.060 RESID 41 (E): CA 58.930 58.930 58.588 0.342 RESID 41 (E): CB 30.530 30.530 28.640 1.889 RESID 41 (E): H 6.800 6.800 7.788 -0.988 RESID 42 (V): N 124.710 124.710 120.565 4.145 RESID 42 (V): HA 3.180 3.180 3.728 -0.548 RESID 42 (V): CA 67.530 67.530 65.691 1.839 RESID 42 (V): CB 31.330 31.330 30.946 0.384 RESID 42 (V): H 7.760 7.760 7.866 -0.106 RESID 43 (Y): N 118.310 118.310 119.687 -1.377 RESID 43 (Y): HA 4.190 4.190 4.211 -0.021 RESID 43 (Y): CA 59.130 59.130 59.158 -0.028 RESID 43 (Y): CB 38.730 38.730 37.126 1.604 RESID 43 (Y): H 7.600 7.600 7.481 0.119 RESID 44 (D): N 120.910 120.910 120.321 0.589 RESID 44 (D): HA 4.710 4.710 4.470 0.240 RESID 44 (D): CA 58.030 58.030 57.461 0.569 RESID 44 (D): CB 40.830 40.830 40.289 0.541 RESID 44 (D): H 8.660 8.660 7.811 0.849 RESID 45 (F): N 125.310 125.310 119.371 5.939 RESID 45 (F): HA 3.930 3.930 4.205 -0.275 RESID 45 (F): CA 62.630 62.630 61.552 1.078 RESID 45 (F): CB 39.030 39.030 39.138 -0.108 RESID 45 (F): H 8.250 8.250 8.080 0.170 RESID 46 (A): N 119.710 119.710 119.737 -0.027 RESID 46 (A): HA 4.500 4.500 4.237 0.263 RESID 46 (A): CA 54.130 54.130 53.396 0.734 RESID 46 (A): CB 18.730 18.730 18.748 -0.018 RESID 46 (A): H 7.790 7.790 7.250 0.540 RESID 47 (F): N 123.210 123.210 118.865 4.345 RESID 47 (F): HA 4.550 4.550 4.362 0.188 RESID 47 (F): CA 60.530 60.530 59.986 0.544 RESID 47 (F): CB 39.030 39.030 39.971 -0.941 RESID 47 (F): H 9.040 9.040 8.075 0.965 RESID 48 (R): N 119.810 119.810 118.440 1.370 RESID 48 (R): HA 4.050 4.050 4.372 -0.322 RESID 48 (R): CA 57.130 57.130 54.103 3.027 RESID 48 (R): CB 31.030 31.030 31.625 -0.595 RESID 48 (R): H 8.100 8.100 7.682 0.418 RESID 49 (D): N 120.910 120.910 121.228 -0.318 RESID 49 (D): HA 4.450 4.450 4.559 -0.109 RESID 49 (D): CA 54.530 54.530 54.353 0.177 RESID 49 (D): CB 39.930 39.930 39.909 0.021 RESID 49 (D): H 8.010 8.010 8.470 -0.460 RESID 50 (L): N 118.510 118.510 125.012 -6.502 RESID 50 (L): HA 4.170 4.170 4.490 -0.320 RESID 50 (L): CA 54.230 54.230 53.550 0.680 RESID 50 (L): CB 41.230 41.230 44.937 -3.707 RESID 50 (L): H 6.720 6.720 7.574 -0.854 RESID 51 (C): N 117.410 117.410 118.759 -1.349 RESID 51 (C): HA 4.910 4.910 4.852 0.058 RESID 51 (C): CA 58.730 58.730 57.029 1.700 RESID 51 (C): CB 28.730 28.730 29.789 -1.059 RESID 51 (C): H 8.030 8.030 8.316 -0.286 RESID 52 (I): N 125.110 125.110 122.921 2.189 RESID 52 (I): HA 3.990 3.990 4.231 -0.241 RESID 52 (I): CA 59.930 59.930 61.766 -1.836 RESID 52 (I): CB 37.730 37.730 38.379 -0.649 RESID 52 (I): H 8.450 8.450 8.336 0.114 RESID 53 (V): N 127.010 127.010 126.606 0.404 RESID 53 (V): HA 4.350 4.350 4.184 0.166 RESID 53 (V): CA 60.630 60.630 61.807 -1.177 RESID 53 (V): CB 34.230 34.230 31.912 2.318 RESID 53 (V): H 8.120 8.120 8.218 -0.098 RESID 54 (Y): N 125.010 125.010 128.995 -3.985 RESID 54 (Y): HA 5.380 5.380 5.226 0.154 RESID 54 (Y): CA 57.430 57.430 57.676 -0.246 RESID 54 (Y): CB 41.030 41.030 39.356 1.674 RESID 54 (Y): H 8.710 8.710 8.597 0.113 RESID 55 (R): N 123.810 123.810 125.633 -1.823 RESID 55 (R): HA 4.630 4.630 4.565 0.065 RESID 55 (R): CA 55.330 55.330 54.783 0.547 RESID 55 (R): CB 32.830 32.830 31.062 1.768 RESID 55 (R): H 8.860 8.860 8.372 0.488 RESID 56 (D): N 129.110 129.110 124.029 5.081 RESID 56 (D): HA 4.300 4.300 4.340 -0.040 RESID 56 (D): CA 55.730 55.730 55.866 -0.136 RESID 56 (D): CB 40.130 40.130 40.762 -0.632 RESID 56 (D): H 9.630 9.630 9.370 0.260 RESID 57 (G): N 104.510 104.510 103.024 1.486 RESID 57 (G): CA 45.630 45.630 44.813 0.817 RESID 57 (G): H 8.710 8.710 8.098 0.612 RESID 58 (N): N 122.110 122.110 121.018 1.092 RESID 58 (N): HA 5.380 5.380 5.116 0.264 RESID 58 (N): CA 50.330 50.330 51.536 -1.206 RESID 58 (N): CB 40.430 40.430 39.792 0.638 RESID 58 (N): H 8.130 8.130 8.004 0.126 RESID 59 (P): HA 3.770 3.770 3.537 0.233 RESID 59 (P): CA 62.030 62.030 62.587 -0.557 RESID 59 (P): CB 33.430 33.430 31.045 2.385 RESID 60 (Y): N 119.910 119.910 124.502 -4.592 RESID 60 (Y): HA 4.350 4.350 4.983 -0.633 RESID 60 (Y): CA 58.130 58.130 56.433 1.697 RESID 60 (Y): CB 43.430 43.430 41.812 1.618 RESID 60 (Y): H 8.580 8.580 8.101 0.479 RESID 61 (A): N 123.710 123.710 122.348 1.362 RESID 61 (A): HA 4.380 4.380 4.374 0.006 RESID 61 (A): CA 49.330 49.330 49.120 0.210 RESID 61 (A): CB 20.230 20.230 21.548 -1.318 RESID 61 (A): H 7.980 7.980 8.771 -0.791 RESID 62 (V): N 120.610 120.610 117.688 2.922 RESID 62 (V): HA 5.480 5.480 4.380 1.100 RESID 62 (V): CA 61.330 61.330 61.019 0.311 RESID 62 (V): CB 36.230 36.230 33.277 2.953 RESID 62 (V): H 6.330 6.330 7.798 -1.468 RESID 63 (C): N 130.310 130.310 124.050 6.260 RESID 63 (C): HA 4.560 4.560 4.513 0.047 RESID 63 (C): CA 58.430 58.430 57.743 0.687 RESID 63 (C): CB 31.030 31.030 28.819 2.211 RESID 63 (C): H 9.420 9.420 8.697 0.723 RESID 64 (D): N 121.110 121.110 121.285 -0.175 RESID 64 (D): HA 4.410 4.410 4.196 0.214 RESID 64 (D): CA 58.430 58.430 58.350 0.080 RESID 64 (D): CB 42.530 42.530 41.079 1.451 RESID 64 (D): H 9.040 9.040 9.122 -0.082 RESID 65 (K): N 121.910 121.910 118.401 3.509 RESID 65 (K): HA 3.990 3.990 3.690 0.300 RESID 65 (K): CA 60.130 60.130 59.446 0.684 RESID 65 (K): CB 32.830 32.830 32.036 0.794 RESID 65 (K): H 8.330 8.330 8.429 -0.099 RESID 66 (C): N 125.510 125.510 117.352 8.158 RESID 66 (C): HA 4.110 4.110 4.520 -0.410 RESID 66 (C): CA 63.730 63.730 60.875 2.855 RESID 66 (C): CB 30.630 30.630 26.315 4.315 RESID 66 (C): H 8.690 8.690 7.991 0.699 RESID 67 (L): N 125.110 125.110 120.979 4.131 RESID 67 (L): HA 4.030 4.030 4.140 -0.110 RESID 67 (L): CA 58.630 58.630 57.795 0.835 RESID 67 (L): CB 42.230 42.230 41.940 0.290 RESID 67 (L): H 8.460 8.460 8.339 0.121 RESID 68 (K): N 119.210 119.210 116.408 2.802 RESID 68 (K): HA 3.980 3.980 4.202 -0.222 RESID 68 (K): CA 59.030 59.030 58.155 0.875 RESID 68 (K): CB 32.230 32.230 32.425 -0.195 RESID 68 (K): H 7.830 7.830 7.387 0.443 RESID 69 (F): N 121.710 121.710 117.866 3.844 RESID 69 (F): HA 4.270 4.270 4.312 -0.042 RESID 69 (F): CA 60.130 60.130 58.967 1.163 RESID 69 (F): CB 39.430 39.430 38.844 0.585 RESID 69 (F): H 7.810 7.810 7.386 0.424 N HA C CA CB H RESID 3 (Q): 0.917 -0.313 ----- 0.272 -0.858 -1.514 RESID 4 (D): 5.468 0.026 ----- -0.145 0.315 -0.086 RESID 5 (P): ----- -0.330 ----- 0.218 -0.358 ----- RESID 6 (Q): 3.042 -0.196 ----- 1.171 0.761 0.653 RESID 7 (E): 0.249 -0.071 ----- -1.111 -0.138 -0.078 RESID 8 (R): 3.413 0.345 ----- 1.670 0.392 0.148 RESID 9 (P): ----- -0.168 ----- 1.461 -0.951 ----- RESID 10 (R): 5.835 0.078 ----- 1.339 1.658 -0.012 RESID 11 (K): 0.229 0.378 ----- -1.377 0.821 0.236 RESID 12 (L): -2.131 -0.150 ----- 0.008 0.624 1.109 RESID 13 (P): ----- -0.008 ----- 1.343 -0.252 ----- RESID 14 (Q): 0.338 0.021 ----- -0.119 0.438 -1.206 RESID 15 (L): 2.418 -0.040 ----- 0.332 0.155 -0.414 RESID 16 (C): 0.441 -0.330 ----- 0.578 -0.261 -0.184 RESID 17 (T): 0.724 -0.095 ----- 0.224 0.148 -0.122 RESID 18 (E): 3.599 -0.143 ----- 0.703 -0.018 -0.333 RESID 19 (L): 1.497 0.027 ----- 0.005 -0.062 0.161 RESID 20 (Q): 2.910 -0.121 ----- -0.377 -0.314 0.193 RESID 21 (T): 3.179 0.063 ----- -1.813 -0.526 -0.122 RESID 22 (T): 1.578 -0.075 ----- 0.477 2.623 0.565 RESID 23 (I): 7.900 -0.343 ----- 0.499 1.008 0.500 RESID 24 (H): 5.457 -0.448 ----- 0.426 -0.639 -0.614 RESID 25 (D): -2.665 0.061 ----- 0.476 1.353 -0.412 RESID 26 (I): 1.301 -0.112 ----- 0.717 -0.912 0.092 RESID 27 (I): 1.929 0.157 ----- -1.092 1.065 -0.083 RESID 28 (L): 0.507 0.039 ----- -1.239 1.954 -0.080 RESID 29 (E): 2.534 -0.292 ----- 0.253 0.495 0.262 RESID 30 (C): 4.460 -1.012 ----- -1.101 3.656 -0.543 RESID 31 (V): 5.835 -0.170 ----- 0.172 -0.376 0.739 RESID 32 (Y): 8.290 -0.060 ----- 1.383 0.899 1.128 RESID 33 (C): 3.961 0.103 ----- 0.387 3.840 0.287 RESID 34 (K): 1.047 0.024 ----- 0.882 -1.596 0.064 RESID 35 (Q): 2.968 -0.129 ----- 0.917 -0.803 0.297 RESID 36 (Q): -1.320 0.107 ----- -0.443 0.762 -0.002 RESID 37 (L): 5.256 -0.208 ----- 2.494 -0.840 0.226 RESID 38 (L): 4.541 -0.188 ----- 0.463 -0.048 1.741 RESID 39 (R): 5.079 -0.399 ----- -1.351 -2.932 0.136 RESID 40 (R): -1.268 0.058 ----- -0.817 3.258 0.246 RESID 41 (E): -1.663 0.060 ----- 0.342 1.889 -0.988 RESID 42 (V): 4.145 -0.548 ----- 1.839 0.384 -0.106 RESID 43 (Y): -1.377 -0.021 ----- -0.028 1.604 0.119 RESID 44 (D): 0.589 0.240 ----- 0.569 0.541 0.849 RESID 45 (F): 5.939 -0.275 ----- 1.078 -0.108 0.170 RESID 46 (A): -0.027 0.263 ----- 0.734 -0.018 0.540 RESID 47 (F): 4.345 0.188 ----- 0.544 -0.941 0.965 RESID 48 (R): 1.370 -0.322 ----- 3.027 -0.595 0.418 RESID 49 (D): -0.318 -0.109 ----- 0.177 0.021 -0.460 RESID 50 (L): -6.502 -0.320 ----- 0.680 -3.707 -0.854 RESID 51 (C): -1.349 0.058 ----- 1.700 -1.059 -0.286 RESID 52 (I): 2.189 -0.241 ----- -1.836 -0.649 0.114 RESID 53 (V): 0.404 0.166 ----- -1.177 2.318 -0.098 RESID 54 (Y): -3.985 0.154 ----- -0.246 1.674 0.113 RESID 55 (R): -1.823 0.065 ----- 0.547 1.768 0.488 RESID 56 (D): 5.081 -0.040 ----- -0.136 -0.632 0.260 RESID 57 (G): 1.486 ----- ----- 0.817 ----- 0.612 RESID 58 (N): 1.092 0.264 ----- -1.206 0.638 0.126 RESID 59 (P): ----- 0.233 ----- -0.557 2.385 ----- RESID 60 (Y): -4.592 -0.633 ----- 1.697 1.618 0.479 RESID 61 (A): 1.362 0.006 ----- 0.210 -1.318 -0.791 RESID 62 (V): 2.922 1.100 ----- 0.311 2.953 -1.468 RESID 63 (C): 6.260 0.047 ----- 0.687 2.211 0.723 RESID 64 (D): -0.175 0.214 ----- 0.080 1.451 -0.082 RESID 65 (K): 3.509 0.300 ----- 0.684 0.794 -0.099 RESID 66 (C): 8.158 -0.410 ----- 2.855 4.315 0.699 RESID 67 (L): 4.131 -0.110 ----- 0.835 0.290 0.121 RESID 68 (K): 2.802 -0.222 ----- 0.875 -0.195 0.443 RESID 69 (F): 3.844 -0.042 ----- 1.163 0.585 0.424 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 64 Average Difference: -2.003 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 69 Average Difference: 0.057 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 68 Average Difference: -0.352 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 67 Average Difference: -0.450 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 64 Average Difference: -0.084 +/- 0.583 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.246 0.064 RESID 2 (F): HA 4.620 4.620 4.852 -0.232 RESID 2 (F): CA 57.330 57.330 57.484 -0.154 RESID 2 (F): CB 39.430 39.430 41.904 -2.474 RESID 2 (F): H 8.370 8.370 8.693 -0.323 RESID 3 (Q): N 123.510 123.510 124.132 -0.622 RESID 3 (Q): HA 4.190 4.190 4.572 -0.382 RESID 3 (Q): CA 56.030 56.030 54.630 1.400 RESID 3 (Q): CB 29.930 29.930 32.066 -2.136 RESID 3 (Q): H 8.250 8.250 8.354 -0.104 RESID 4 (D): N 125.010 125.010 118.799 6.211 RESID 4 (D): HA 4.840 4.840 4.520 0.320 RESID 4 (D): CA 52.030 52.030 53.193 -1.163 RESID 4 (D): CB 41.730 41.730 40.650 1.080 RESID 4 (D): H 8.410 8.410 8.390 0.020 RESID 5 (P): HA 4.120 4.120 4.418 -0.298 RESID 5 (P): CA 64.130 64.130 62.937 1.193 RESID 5 (P): CB 32.330 32.330 31.914 0.416 RESID 6 (Q): N 119.710 119.710 120.130 -0.420 RESID 6 (Q): HA 4.150 4.150 4.331 -0.181 RESID 6 (Q): CA 56.630 56.630 54.986 1.644 RESID 6 (Q): CB 29.330 29.330 28.218 1.112 RESID 6 (Q): H 8.430 8.430 7.346 1.084 RESID 7 (E): N 122.110 122.110 124.289 -2.179 RESID 7 (E): HA 4.180 4.180 4.127 0.053 RESID 7 (E): CA 56.130 56.130 56.535 -0.405 RESID 7 (E): CB 30.530 30.530 29.960 0.570 RESID 7 (E): H 7.940 7.940 8.833 -0.893 RESID 8 (R): N 123.410 123.410 116.589 6.821 RESID 8 (R): HA 4.410 4.410 4.284 0.126 RESID 8 (R): CA 54.130 54.130 55.633 -1.504 RESID 8 (R): CB 29.330 29.330 28.031 1.299 RESID 8 (R): H 7.670 7.670 8.182 -0.512 RESID 9 (P): HA 4.340 4.340 4.521 -0.181 RESID 9 (P): CA 63.530 63.530 61.988 1.542 RESID 9 (P): CB 32.630 32.630 32.751 -0.121 RESID 10 (R): N 123.810 123.810 120.871 2.939 RESID 10 (R): HA 4.660 4.660 4.582 0.078 RESID 10 (R): CA 56.830 56.830 56.648 0.182 RESID 10 (R): CB 32.530 32.530 30.778 1.752 RESID 10 (R): H 8.700 8.700 8.710 -0.010 RESID 11 (K): N 118.310 118.310 119.371 -1.061 RESID 11 (K): HA 5.050 5.050 4.406 0.644 RESID 11 (K): CA 53.230 53.230 55.601 -2.371 RESID 11 (K): CB 35.630 35.630 33.090 2.540 RESID 11 (K): H 7.810 7.810 7.713 0.097 RESID 12 (L): N 124.810 124.810 128.473 -3.663 RESID 12 (L): HA 4.150 4.150 4.258 -0.108 RESID 12 (L): CA 59.630 59.630 59.665 -0.035 RESID 12 (L): CB 40.530 40.530 39.845 0.685 RESID 12 (L): H 10.210 10.210 9.065 1.145 RESID 13 (P): HA 4.170 4.170 4.175 -0.005 RESID 13 (P): CA 67.330 67.330 65.736 1.594 RESID 13 (P): CB 30.530 30.530 30.873 -0.343 RESID 14 (Q): N 117.710 117.710 117.510 0.200 RESID 14 (Q): HA 4.160 4.160 4.195 -0.035 RESID 14 (Q): CA 59.130 59.130 59.157 -0.027 RESID 14 (Q): CB 28.630 28.630 28.427 0.203 RESID 14 (Q): H 7.100 7.100 7.434 -0.334 RESID 15 (L): N 124.610 124.610 121.848 2.762 RESID 15 (L): HA 4.000 4.000 4.082 -0.082 RESID 15 (L): CA 58.630 58.630 57.887 0.743 RESID 15 (L): CB 42.030 42.030 41.489 0.541 RESID 15 (L): H 8.020 8.020 8.066 -0.046 RESID 16 (C): N 117.210 117.210 117.197 0.013 RESID 16 (C): HA 3.730 3.730 4.057 -0.327 RESID 16 (C): CA 64.830 64.830 63.752 1.078 RESID 16 (C): CB 26.230 26.230 26.470 -0.240 RESID 16 (C): H 8.410 8.410 8.018 0.392 RESID 17 (T): N 117.710 117.710 115.132 2.578 RESID 17 (T): HA 3.990 3.990 4.104 -0.114 RESID 17 (T): CA 66.830 66.830 65.624 1.206 RESID 17 (T): CB 68.830 68.830 68.338 0.492 RESID 17 (T): H 7.670 7.670 7.935 -0.265 RESID 18 (E): N 125.410 125.410 121.367 4.043 RESID 18 (E): HA 4.060 4.060 4.295 -0.235 RESID 18 (E): CA 59.830 59.830 59.157 0.673 RESID 18 (E): CB 29.630 29.630 29.477 0.152 RESID 18 (E): H 7.980 7.980 8.371 -0.391 RESID 19 (L): N 118.810 118.810 117.799 1.011 RESID 19 (L): HA 4.290 4.290 4.545 -0.255 RESID 19 (L): CA 54.930 54.930 55.039 -0.109 RESID 19 (L): CB 42.230 42.230 42.574 -0.344 RESID 19 (L): H 7.990 7.990 7.702 0.288 RESID 20 (Q): N 118.310 118.310 117.116 1.194 RESID 20 (Q): HA 3.940 3.940 4.119 -0.179 RESID 20 (Q): CA 56.630 56.630 57.169 -0.539 RESID 20 (Q): CB 26.130 26.130 26.242 -0.112 RESID 20 (Q): H 7.850 7.850 7.594 0.256 RESID 21 (T): N 115.810 115.810 113.140 2.670 RESID 21 (T): HA 4.920 4.920 4.804 0.116 RESID 21 (T): CA 58.730 58.730 60.887 -2.157 RESID 21 (T): CB 70.330 70.330 70.150 0.180 RESID 21 (T): H 8.210 8.210 8.568 -0.358 RESID 22 (T): N 112.810 112.810 112.664 0.146 RESID 22 (T): HA 4.860 4.860 4.843 0.017 RESID 22 (T): CA 59.830 59.830 60.075 -0.245 RESID 22 (T): CB 74.030 74.030 71.313 2.717 RESID 22 (T): H 8.620 8.620 8.071 0.549 RESID 23 (I): N 124.310 124.310 116.327 7.983 RESID 23 (I): HA 3.660 3.660 3.897 -0.237 RESID 23 (I): CA 62.730 62.730 62.601 0.129 RESID 23 (I): CB 38.230 38.230 37.659 0.571 RESID 23 (I): H 9.020 9.020 8.232 0.788 RESID 24 (H): N 119.210 119.210 113.033 6.177 RESID 24 (H): HA 4.380 4.380 4.808 -0.428 RESID 24 (H): CA 56.430 56.430 56.154 0.276 RESID 24 (H): CB 30.730 30.730 30.500 0.230 RESID 24 (H): H 6.870 6.870 7.651 -0.781 RESID 25 (D): N 116.510 116.510 119.087 -2.577 RESID 25 (D): HA 4.750 4.750 4.701 0.049 RESID 25 (D): CA 54.430 54.430 54.043 0.387 RESID 25 (D): CB 44.330 44.330 42.713 1.617 RESID 25 (D): H 7.220 7.220 7.618 -0.398 RESID 26 (I): N 123.310 123.310 121.341 1.969 RESID 26 (I): HA 3.900 3.900 4.013 -0.113 RESID 26 (I): CA 63.130 63.130 62.219 0.911 RESID 26 (I): CB 37.930 37.930 38.648 -0.718 RESID 26 (I): H 7.690 7.690 7.662 0.028 RESID 27 (I): N 130.910 130.910 129.752 1.158 RESID 27 (I): HA 4.360 4.360 4.103 0.257 RESID 27 (I): CA 58.830 58.830 60.029 -1.198 RESID 27 (I): CB 37.730 37.730 35.595 2.135 RESID 27 (I): H 8.230 8.230 8.341 -0.111 RESID 28 (L): N 129.310 129.310 129.267 0.043 RESID 28 (L): HA 4.650 4.650 4.648 0.002 RESID 28 (L): CA 52.530 52.530 53.873 -1.343 RESID 28 (L): CB 48.330 48.330 45.500 2.830 RESID 28 (L): H 8.450 8.450 7.971 0.479 RESID 29 (E): N 121.810 121.810 121.578 0.232 RESID 29 (E): HA 4.660 4.660 4.837 -0.177 RESID 29 (E): CA 53.730 53.730 53.875 -0.145 RESID 29 (E): CB 32.930 32.930 33.142 -0.211 RESID 29 (E): H 8.820 8.820 8.764 0.056 RESID 30 (C): N 125.510 125.510 120.478 5.032 RESID 30 (C): HA 4.030 4.030 4.639 -0.609 RESID 30 (C): CA 58.230 58.230 59.773 -1.543 RESID 30 (C): CB 31.830 31.830 27.738 4.092 RESID 30 (C): H 8.240 8.240 8.778 -0.538 RESID 31 (V): N 132.310 132.310 127.151 5.159 RESID 31 (V): HA 3.080 3.080 3.375 -0.295 RESID 31 (V): CA 64.330 64.330 64.192 0.138 RESID 31 (V): CB 31.630 31.630 32.057 -0.427 RESID 31 (V): H 8.880 8.880 8.382 0.498 RESID 32 (Y): N 124.210 124.210 118.129 6.081 RESID 32 (Y): HA 4.450 4.450 4.440 0.010 RESID 32 (Y): CA 61.030 61.030 61.271 -0.241 RESID 32 (Y): CB 40.030 40.030 38.834 1.196 RESID 32 (Y): H 8.620 8.620 7.513 1.107 RESID 33 (C): N 119.810 119.810 115.050 4.760 RESID 33 (C): HA 4.800 4.800 4.354 0.447 RESID 33 (C): CA 59.330 59.330 59.677 -0.347 RESID 33 (C): CB 32.230 32.230 26.767 5.463 RESID 33 (C): H 8.090 8.090 7.962 0.128 RESID 34 (K): N 119.810 119.810 114.897 4.913 RESID 34 (K): HA 4.160 4.160 3.867 0.293 RESID 34 (K): CA 57.830 57.830 56.822 1.008 RESID 34 (K): CB 29.230 29.230 29.375 -0.145 RESID 34 (K): H 7.870 7.870 8.194 -0.324 RESID 35 (Q): N 120.610 120.610 115.484 5.126 RESID 35 (Q): HA 4.370 4.370 4.440 -0.070 RESID 35 (Q): CA 55.430 55.430 54.919 0.511 RESID 35 (Q): CB 29.730 29.730 29.571 0.159 RESID 35 (Q): H 8.250 8.250 7.798 0.452 RESID 36 (Q): N 123.610 123.610 123.755 -0.145 RESID 36 (Q): HA 4.360 4.360 4.118 0.242 RESID 36 (Q): CA 56.830 56.830 55.776 1.054 RESID 36 (Q): CB 29.430 29.430 29.304 0.126 RESID 36 (Q): H 8.630 8.630 8.582 0.048 RESID 37 (L): N 131.410 131.410 128.063 3.347 RESID 37 (L): HA 4.100 4.100 4.147 -0.047 RESID 37 (L): CA 57.230 57.230 55.856 1.374 RESID 37 (L): CB 42.130 42.130 42.550 -0.419 RESID 37 (L): H 8.830 8.830 8.100 0.730 RESID 38 (L): N 126.410 126.410 124.112 2.298 RESID 38 (L): HA 4.290 4.290 4.488 -0.198 RESID 38 (L): CA 54.330 54.330 54.240 0.090 RESID 38 (L): CB 42.930 42.930 43.928 -0.998 RESID 38 (L): H 9.780 9.780 8.111 1.669 RESID 39 (R): N 126.610 126.610 121.689 4.921 RESID 39 (R): HA 3.450 3.450 3.655 -0.205 RESID 39 (R): CA 57.930 57.930 59.939 -2.009 RESID 39 (R): CB 27.030 27.030 29.940 -2.910 RESID 39 (R): H 8.880 8.880 8.788 0.092 RESID 40 (R): N 116.410 116.410 118.262 -1.852 RESID 40 (R): HA 4.000 4.000 4.131 -0.131 RESID 40 (R): CA 58.530 58.530 58.619 -0.089 RESID 40 (R): CB 32.830 32.830 29.146 3.684 RESID 40 (R): H 8.590 8.590 8.449 0.141 RESID 41 (E): N 117.710 117.710 118.872 -1.162 RESID 41 (E): HA 4.260 4.260 4.146 0.114 RESID 41 (E): CA 58.930 58.930 59.498 -0.568 RESID 41 (E): CB 30.530 30.530 28.780 1.750 RESID 41 (E): H 6.800 6.800 8.446 -1.646 RESID 42 (V): N 124.710 124.710 119.735 4.975 RESID 42 (V): HA 3.180 3.180 3.630 -0.450 RESID 42 (V): CA 67.530 67.530 66.233 1.297 RESID 42 (V): CB 31.330 31.330 31.487 -0.157 RESID 42 (V): H 7.760 7.760 7.941 -0.181 RESID 43 (Y): N 118.310 118.310 118.710 -0.400 RESID 43 (Y): HA 4.190 4.190 4.272 -0.082 RESID 43 (Y): CA 59.130 59.130 58.433 0.697 RESID 43 (Y): CB 38.730 38.730 37.206 1.524 RESID 43 (Y): H 7.600 7.600 7.404 0.196 RESID 44 (D): N 120.910 120.910 120.348 0.562 RESID 44 (D): HA 4.710 4.710 4.382 0.328 RESID 44 (D): CA 58.030 58.030 58.130 -0.100 RESID 44 (D): CB 40.830 40.830 40.780 0.050 RESID 44 (D): H 8.660 8.660 8.324 0.336 RESID 45 (F): N 125.310 125.310 120.605 4.705 RESID 45 (F): HA 3.930 3.930 4.243 -0.313 RESID 45 (F): CA 62.630 62.630 60.867 1.763 RESID 45 (F): CB 39.030 39.030 38.973 0.057 RESID 45 (F): H 8.250 8.250 7.915 0.335 RESID 46 (A): N 119.710 119.710 122.316 -2.606 RESID 46 (A): HA 4.500 4.500 4.212 0.288 RESID 46 (A): CA 54.130 54.130 54.088 0.042 RESID 46 (A): CB 18.730 18.730 18.441 0.289 RESID 46 (A): H 7.790 7.790 7.611 0.179 RESID 47 (F): N 123.210 123.210 116.949 6.261 RESID 47 (F): HA 4.550 4.550 4.390 0.160 RESID 47 (F): CA 60.530 60.530 60.113 0.417 RESID 47 (F): CB 39.030 39.030 39.505 -0.475 RESID 47 (F): H 9.040 9.040 7.818 1.222 RESID 48 (R): N 119.810 119.810 118.863 0.947 RESID 48 (R): HA 4.050 4.050 4.553 -0.503 RESID 48 (R): CA 57.130 57.130 54.824 2.306 RESID 48 (R): CB 31.030 31.030 32.301 -1.271 RESID 48 (R): H 8.100 8.100 7.323 0.777 RESID 49 (D): N 120.910 120.910 119.827 1.083 RESID 49 (D): HA 4.450 4.450 4.431 0.019 RESID 49 (D): CA 54.530 54.530 54.563 -0.033 RESID 49 (D): CB 39.930 39.930 40.599 -0.669 RESID 49 (D): H 8.010 8.010 8.491 -0.481 RESID 50 (L): N 118.510 118.510 121.740 -3.230 RESID 50 (L): HA 4.170 4.170 4.055 0.115 RESID 50 (L): CA 54.230 54.230 55.189 -0.959 RESID 50 (L): CB 41.230 41.230 42.044 -0.814 RESID 50 (L): H 6.720 6.720 7.444 -0.724 RESID 51 (C): N 117.410 117.410 121.371 -3.961 RESID 51 (C): HA 4.910 4.910 4.369 0.541 RESID 51 (C): CA 58.730 58.730 57.164 1.566 RESID 51 (C): CB 28.730 28.730 29.025 -0.295 RESID 51 (C): H 8.030 8.030 7.849 0.181 RESID 52 (I): N 125.110 125.110 120.555 4.555 RESID 52 (I): HA 3.990 3.990 4.323 -0.333 RESID 52 (I): CA 59.930 59.930 61.325 -1.395 RESID 52 (I): CB 37.730 37.730 38.537 -0.807 RESID 52 (I): H 8.450 8.450 8.351 0.099 RESID 53 (V): N 127.010 127.010 121.313 5.697 RESID 53 (V): HA 4.350 4.350 4.554 -0.204 RESID 53 (V): CA 60.630 60.630 61.163 -0.532 RESID 53 (V): CB 34.230 34.230 32.297 1.933 RESID 53 (V): H 8.120 8.120 8.166 -0.046 RESID 54 (Y): N 125.010 125.010 127.773 -2.763 RESID 54 (Y): HA 5.380 5.380 5.039 0.341 RESID 54 (Y): CA 57.430 57.430 57.745 -0.315 RESID 54 (Y): CB 41.030 41.030 39.123 1.907 RESID 54 (Y): H 8.710 8.710 8.756 -0.046 RESID 55 (R): N 123.810 123.810 126.020 -2.210 RESID 55 (R): HA 4.630 4.630 4.418 0.212 RESID 55 (R): CA 55.330 55.330 55.145 0.185 RESID 55 (R): CB 32.830 32.830 30.090 2.740 RESID 55 (R): H 8.860 8.860 8.215 0.645 RESID 56 (D): N 129.110 129.110 125.117 3.993 RESID 56 (D): HA 4.300 4.300 4.316 -0.016 RESID 56 (D): CA 55.730 55.730 56.497 -0.767 RESID 56 (D): CB 40.130 40.130 40.381 -0.251 RESID 56 (D): H 9.630 9.630 8.882 0.748 RESID 57 (G): N 104.510 104.510 105.547 -1.037 RESID 57 (G): CA 45.630 45.630 45.536 0.094 RESID 57 (G): H 8.710 8.710 8.412 0.298 RESID 58 (N): N 122.110 122.110 119.425 2.685 RESID 58 (N): HA 5.380 5.380 5.212 0.168 RESID 58 (N): CA 50.330 50.330 50.453 -0.123 RESID 58 (N): CB 40.430 40.430 41.850 -1.420 RESID 58 (N): H 8.130 8.130 7.998 0.132 RESID 59 (P): HA 3.770 3.770 3.773 -0.003 RESID 59 (P): CA 62.030 62.030 62.672 -0.642 RESID 59 (P): CB 33.430 33.430 30.814 2.616 RESID 60 (Y): N 119.910 119.910 124.435 -4.525 RESID 60 (Y): HA 4.350 4.350 4.659 -0.309 RESID 60 (Y): CA 58.130 58.130 56.541 1.589 RESID 60 (Y): CB 43.430 43.430 42.349 1.081 RESID 60 (Y): H 8.580 8.580 7.898 0.682 RESID 61 (A): N 123.710 123.710 119.417 4.293 RESID 61 (A): HA 4.380 4.380 4.689 -0.309 RESID 61 (A): CA 49.330 49.330 49.187 0.143 RESID 61 (A): CB 20.230 20.230 21.618 -1.388 RESID 61 (A): H 7.980 7.980 9.026 -1.046 RESID 62 (V): N 120.610 120.610 117.946 2.664 RESID 62 (V): HA 5.480 5.480 4.287 1.193 RESID 62 (V): CA 61.330 61.330 60.631 0.699 RESID 62 (V): CB 36.230 36.230 34.299 1.931 RESID 62 (V): H 6.330 6.330 7.496 -1.166 RESID 63 (C): N 130.310 130.310 124.228 6.082 RESID 63 (C): HA 4.560 4.560 4.530 0.030 RESID 63 (C): CA 58.430 58.430 57.962 0.468 RESID 63 (C): CB 31.030 31.030 28.051 2.979 RESID 63 (C): H 9.420 9.420 8.426 0.994 RESID 64 (D): N 121.110 121.110 121.110 0.000 RESID 64 (D): HA 4.410 4.410 4.293 0.117 RESID 64 (D): CA 58.430 58.430 58.128 0.302 RESID 64 (D): CB 42.530 42.530 40.734 1.796 RESID 64 (D): H 9.040 9.040 8.810 0.230 RESID 65 (K): N 121.910 121.910 119.336 2.574 RESID 65 (K): HA 3.990 3.990 4.127 -0.137 RESID 65 (K): CA 60.130 60.130 59.072 1.058 RESID 65 (K): CB 32.830 32.830 31.887 0.943 RESID 65 (K): H 8.330 8.330 8.430 -0.100 RESID 66 (C): N 125.510 125.510 117.714 7.796 RESID 66 (C): HA 4.110 4.110 4.700 -0.590 RESID 66 (C): CA 63.730 63.730 60.872 2.858 RESID 66 (C): CB 30.630 30.630 25.881 4.749 RESID 66 (C): H 8.690 8.690 7.818 0.872 RESID 67 (L): N 125.110 125.110 123.426 1.684 RESID 67 (L): HA 4.030 4.030 4.226 -0.196 RESID 67 (L): CA 58.630 58.630 58.249 0.381 RESID 67 (L): CB 42.230 42.230 42.124 0.106 RESID 67 (L): H 8.460 8.460 8.619 -0.159 RESID 68 (K): N 119.210 119.210 117.884 1.326 RESID 68 (K): HA 3.980 3.980 4.171 -0.191 RESID 68 (K): CA 59.030 59.030 58.418 0.612 RESID 68 (K): CB 32.230 32.230 32.341 -0.111 RESID 68 (K): H 7.830 7.830 7.830 -0.000 RESID 69 (F): N 121.710 121.710 118.266 3.444 RESID 69 (F): HA 4.270 4.270 4.286 -0.016 RESID 69 (F): CA 60.130 60.130 59.939 0.191 RESID 69 (F): CB 39.430 39.430 39.252 0.178 RESID 69 (F): H 7.810 7.810 7.526 0.284 N HA C CA CB H RESID 3 (Q): -0.622 -0.382 ----- 1.400 -2.136 -0.104 RESID 4 (D): 6.211 0.320 ----- -1.163 1.080 0.020 RESID 5 (P): ----- -0.298 ----- 1.193 0.416 ----- RESID 6 (Q): -0.420 -0.181 ----- 1.644 1.112 1.084 RESID 7 (E): -2.179 0.053 ----- -0.405 0.570 -0.893 RESID 8 (R): 6.821 0.126 ----- -1.504 1.299 -0.512 RESID 9 (P): ----- -0.181 ----- 1.542 -0.121 ----- RESID 10 (R): 2.939 0.078 ----- 0.182 1.752 -0.010 RESID 11 (K): -1.061 0.644 ----- -2.371 2.540 0.097 RESID 12 (L): -3.663 -0.108 ----- -0.035 0.685 1.145 RESID 13 (P): ----- -0.005 ----- 1.594 -0.343 ----- RESID 14 (Q): 0.200 -0.035 ----- -0.027 0.203 -0.334 RESID 15 (L): 2.762 -0.082 ----- 0.743 0.541 -0.046 RESID 16 (C): 0.013 -0.327 ----- 1.078 -0.240 0.392 RESID 17 (T): 2.578 -0.114 ----- 1.206 0.492 -0.265 RESID 18 (E): 4.043 -0.235 ----- 0.673 0.152 -0.391 RESID 19 (L): 1.011 -0.255 ----- -0.109 -0.344 0.288 RESID 20 (Q): 1.194 -0.179 ----- -0.539 -0.112 0.256 RESID 21 (T): 2.670 0.116 ----- -2.157 0.180 -0.358 RESID 22 (T): 0.146 0.017 ----- -0.245 2.717 0.549 RESID 23 (I): 7.983 -0.237 ----- 0.129 0.571 0.788 RESID 24 (H): 6.177 -0.428 ----- 0.276 0.230 -0.781 RESID 25 (D): -2.577 0.049 ----- 0.387 1.617 -0.398 RESID 26 (I): 1.969 -0.113 ----- 0.911 -0.718 0.028 RESID 27 (I): 1.158 0.257 ----- -1.198 2.135 -0.111 RESID 28 (L): 0.043 0.002 ----- -1.343 2.830 0.479 RESID 29 (E): 0.232 -0.177 ----- -0.145 -0.211 0.056 RESID 30 (C): 5.032 -0.609 ----- -1.543 4.092 -0.538 RESID 31 (V): 5.159 -0.295 ----- 0.138 -0.427 0.498 RESID 32 (Y): 6.081 0.010 ----- -0.241 1.196 1.107 RESID 33 (C): 4.760 0.447 ----- -0.347 5.463 0.128 RESID 34 (K): 4.913 0.293 ----- 1.008 -0.145 -0.324 RESID 35 (Q): 5.126 -0.070 ----- 0.511 0.159 0.452 RESID 36 (Q): -0.145 0.242 ----- 1.054 0.126 0.048 RESID 37 (L): 3.347 -0.047 ----- 1.374 -0.419 0.730 RESID 38 (L): 2.298 -0.198 ----- 0.090 -0.998 1.669 RESID 39 (R): 4.921 -0.205 ----- -2.009 -2.910 0.092 RESID 40 (R): -1.852 -0.131 ----- -0.089 3.684 0.141 RESID 41 (E): -1.162 0.114 ----- -0.568 1.750 -1.646 RESID 42 (V): 4.975 -0.450 ----- 1.297 -0.157 -0.181 RESID 43 (Y): -0.400 -0.082 ----- 0.697 1.524 0.196 RESID 44 (D): 0.562 0.328 ----- -0.100 0.050 0.336 RESID 45 (F): 4.705 -0.313 ----- 1.763 0.057 0.335 RESID 46 (A): -2.606 0.288 ----- 0.042 0.289 0.179 RESID 47 (F): 6.261 0.160 ----- 0.417 -0.475 1.222 RESID 48 (R): 0.947 -0.503 ----- 2.306 -1.271 0.777 RESID 49 (D): 1.083 0.019 ----- -0.033 -0.669 -0.481 RESID 50 (L): -3.230 0.115 ----- -0.959 -0.814 -0.724 RESID 51 (C): -3.961 0.541 ----- 1.566 -0.295 0.181 RESID 52 (I): 4.555 -0.333 ----- -1.395 -0.807 0.099 RESID 53 (V): 5.697 -0.204 ----- -0.532 1.933 -0.046 RESID 54 (Y): -2.763 0.341 ----- -0.315 1.907 -0.046 RESID 55 (R): -2.210 0.212 ----- 0.185 2.740 0.645 RESID 56 (D): 3.993 -0.016 ----- -0.767 -0.251 0.748 RESID 57 (G): -1.037 ----- ----- 0.094 ----- 0.298 RESID 58 (N): 2.685 0.168 ----- -0.123 -1.420 0.132 RESID 59 (P): ----- -0.003 ----- -0.642 2.616 ----- RESID 60 (Y): -4.525 -0.309 ----- 1.589 1.081 0.682 RESID 61 (A): 4.293 -0.309 ----- 0.143 -1.388 -1.046 RESID 62 (V): 2.664 1.193 ----- 0.699 1.931 -1.166 RESID 63 (C): 6.082 0.030 ----- 0.468 2.979 0.994 RESID 64 (D): 0.000 0.117 ----- 0.302 1.796 0.230 RESID 65 (K): 2.574 -0.137 ----- 1.058 0.943 -0.100 RESID 66 (C): 7.796 -0.590 ----- 2.858 4.749 0.872 RESID 67 (L): 1.684 -0.196 ----- 0.381 0.106 -0.159 RESID 68 (K): 1.326 -0.191 ----- 0.612 -0.111 -0.000 RESID 69 (F): 3.444 -0.016 ----- 0.191 0.178 0.284 DATA CS_STAT_INFO N RMS: 3.652 ppm Count: 64 Average Difference: -1.887 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 69 Average Difference: 0.044 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 68 Average Difference: -0.187 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 67 Average Difference: -0.645 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 64 Average Difference: -0.114 +/- 0.602 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.567 -1.257 RESID 2 (F): HA 4.620 4.620 4.961 -0.341 RESID 2 (F): CA 57.330 57.330 58.089 -0.759 RESID 2 (F): CB 39.430 39.430 41.193 -1.763 RESID 2 (F): H 8.370 8.370 9.215 -0.845 RESID 3 (Q): N 123.510 123.510 122.855 0.655 RESID 3 (Q): HA 4.190 4.190 4.501 -0.311 RESID 3 (Q): CA 56.030 56.030 53.706 2.324 RESID 3 (Q): CB 29.930 29.930 30.069 -0.139 RESID 3 (Q): H 8.250 8.250 7.857 0.393 RESID 4 (D): N 125.010 125.010 119.984 5.026 RESID 4 (D): HA 4.840 4.840 4.436 0.404 RESID 4 (D): CA 52.030 52.030 53.927 -1.897 RESID 4 (D): CB 41.730 41.730 41.169 0.561 RESID 4 (D): H 8.410 8.410 8.337 0.073 RESID 5 (P): HA 4.120 4.120 4.392 -0.272 RESID 5 (P): CA 64.130 64.130 63.106 1.024 RESID 5 (P): CB 32.330 32.330 32.269 0.062 RESID 6 (Q): N 119.710 119.710 119.800 -0.090 RESID 6 (Q): HA 4.150 4.150 4.107 0.043 RESID 6 (Q): CA 56.630 56.630 56.110 0.520 RESID 6 (Q): CB 29.330 29.330 27.489 1.841 RESID 6 (Q): H 8.430 8.430 7.492 0.938 RESID 7 (E): N 122.110 122.110 125.017 -2.907 RESID 7 (E): HA 4.180 4.180 4.180 0.000 RESID 7 (E): CA 56.130 56.130 56.329 -0.199 RESID 7 (E): CB 30.530 30.530 30.172 0.358 RESID 7 (E): H 7.940 7.940 8.647 -0.707 RESID 8 (R): N 123.410 123.410 116.445 6.965 RESID 8 (R): HA 4.410 4.410 4.203 0.207 RESID 8 (R): CA 54.130 54.130 55.776 -1.646 RESID 8 (R): CB 29.330 29.330 27.183 2.147 RESID 8 (R): H 7.670 7.670 8.260 -0.590 RESID 9 (P): HA 4.340 4.340 4.668 -0.328 RESID 9 (P): CA 63.530 63.530 61.884 1.646 RESID 9 (P): CB 32.630 32.630 32.742 -0.112 RESID 10 (R): N 123.810 123.810 120.429 3.381 RESID 10 (R): HA 4.660 4.660 4.626 0.034 RESID 10 (R): CA 56.830 56.830 56.449 0.381 RESID 10 (R): CB 32.530 32.530 30.670 1.860 RESID 10 (R): H 8.700 8.700 8.820 -0.120 RESID 11 (K): N 118.310 118.310 119.703 -1.393 RESID 11 (K): HA 5.050 5.050 4.686 0.364 RESID 11 (K): CA 53.230 53.230 53.838 -0.608 RESID 11 (K): CB 35.630 35.630 33.833 1.797 RESID 11 (K): H 7.810 7.810 7.707 0.103 RESID 12 (L): N 124.810 124.810 128.381 -3.571 RESID 12 (L): HA 4.150 4.150 4.311 -0.161 RESID 12 (L): CA 59.630 59.630 59.440 0.190 RESID 12 (L): CB 40.530 40.530 39.784 0.746 RESID 12 (L): H 10.210 10.210 9.238 0.972 RESID 13 (P): HA 4.170 4.170 4.163 0.007 RESID 13 (P): CA 67.330 67.330 65.782 1.548 RESID 13 (P): CB 30.530 30.530 30.979 -0.449 RESID 14 (Q): N 117.710 117.710 117.023 0.687 RESID 14 (Q): HA 4.160 4.160 4.240 -0.080 RESID 14 (Q): CA 59.130 59.130 57.803 1.327 RESID 14 (Q): CB 28.630 28.630 29.017 -0.387 RESID 14 (Q): H 7.100 7.100 7.620 -0.520 RESID 15 (L): N 124.610 124.610 122.958 1.652 RESID 15 (L): HA 4.000 4.000 4.200 -0.200 RESID 15 (L): CA 58.630 58.630 58.032 0.598 RESID 15 (L): CB 42.030 42.030 41.733 0.297 RESID 15 (L): H 8.020 8.020 8.193 -0.173 RESID 16 (C): N 117.210 117.210 115.964 1.246 RESID 16 (C): HA 3.730 3.730 4.124 -0.394 RESID 16 (C): CA 64.830 64.830 63.849 0.981 RESID 16 (C): CB 26.230 26.230 26.162 0.068 RESID 16 (C): H 8.410 8.410 8.256 0.154 RESID 17 (T): N 117.710 117.710 115.814 1.896 RESID 17 (T): HA 3.990 3.990 4.130 -0.140 RESID 17 (T): CA 66.830 66.830 66.962 -0.132 RESID 17 (T): CB 68.830 68.830 68.559 0.271 RESID 17 (T): H 7.670 7.670 7.559 0.111 RESID 18 (E): N 125.410 125.410 120.850 4.560 RESID 18 (E): HA 4.060 4.060 4.183 -0.123 RESID 18 (E): CA 59.830 59.830 59.194 0.636 RESID 18 (E): CB 29.630 29.630 29.654 -0.024 RESID 18 (E): H 7.980 7.980 7.615 0.365 RESID 19 (L): N 118.810 118.810 118.637 0.173 RESID 19 (L): HA 4.290 4.290 4.428 -0.138 RESID 19 (L): CA 54.930 54.930 55.841 -0.911 RESID 19 (L): CB 42.230 42.230 42.928 -0.698 RESID 19 (L): H 7.990 7.990 8.125 -0.135 RESID 20 (Q): N 118.310 118.310 117.232 1.078 RESID 20 (Q): HA 3.940 3.940 4.003 -0.063 RESID 20 (Q): CA 56.630 56.630 57.263 -0.633 RESID 20 (Q): CB 26.130 26.130 26.224 -0.094 RESID 20 (Q): H 7.850 7.850 7.673 0.177 RESID 21 (T): N 115.810 115.810 113.208 2.602 RESID 21 (T): HA 4.920 4.920 4.779 0.141 RESID 21 (T): CA 58.730 58.730 61.201 -2.471 RESID 21 (T): CB 70.330 70.330 70.505 -0.175 RESID 21 (T): H 8.210 8.210 8.615 -0.405 RESID 22 (T): N 112.810 112.810 112.073 0.737 RESID 22 (T): HA 4.860 4.860 4.942 -0.082 RESID 22 (T): CA 59.830 59.830 59.614 0.216 RESID 22 (T): CB 74.030 74.030 71.220 2.810 RESID 22 (T): H 8.620 8.620 8.075 0.545 RESID 23 (I): N 124.310 124.310 116.611 7.699 RESID 23 (I): HA 3.660 3.660 3.993 -0.333 RESID 23 (I): CA 62.730 62.730 62.444 0.286 RESID 23 (I): CB 38.230 38.230 37.382 0.848 RESID 23 (I): H 9.020 9.020 8.643 0.377 RESID 24 (H): N 119.210 119.210 115.101 4.109 RESID 24 (H): HA 4.380 4.380 4.830 -0.450 RESID 24 (H): CA 56.430 56.430 56.451 -0.021 RESID 24 (H): CB 30.730 30.730 30.448 0.282 RESID 24 (H): H 6.870 6.870 7.595 -0.725 RESID 25 (D): N 116.510 116.510 118.355 -1.845 RESID 25 (D): HA 4.750 4.750 4.678 0.072 RESID 25 (D): CA 54.430 54.430 54.607 -0.177 RESID 25 (D): CB 44.330 44.330 43.349 0.981 RESID 25 (D): H 7.220 7.220 7.596 -0.376 RESID 26 (I): N 123.310 123.310 122.892 0.418 RESID 26 (I): HA 3.900 3.900 3.966 -0.066 RESID 26 (I): CA 63.130 63.130 62.364 0.766 RESID 26 (I): CB 37.930 37.930 38.540 -0.610 RESID 26 (I): H 7.690 7.690 7.588 0.102 RESID 27 (I): N 130.910 130.910 129.321 1.589 RESID 27 (I): HA 4.360 4.360 4.181 0.179 RESID 27 (I): CA 58.830 58.830 59.449 -0.619 RESID 27 (I): CB 37.730 37.730 37.850 -0.120 RESID 27 (I): H 8.230 8.230 8.207 0.023 RESID 28 (L): N 129.310 129.310 128.828 0.482 RESID 28 (L): HA 4.650 4.650 4.448 0.202 RESID 28 (L): CA 52.530 52.530 53.595 -1.065 RESID 28 (L): CB 48.330 48.330 44.737 3.593 RESID 28 (L): H 8.450 8.450 8.549 -0.099 RESID 29 (E): N 121.810 121.810 118.022 3.788 RESID 29 (E): HA 4.660 4.660 5.014 -0.354 RESID 29 (E): CA 53.730 53.730 53.402 0.328 RESID 29 (E): CB 32.930 32.930 32.306 0.624 RESID 29 (E): H 8.820 8.820 8.278 0.542 RESID 30 (C): N 125.510 125.510 122.060 3.450 RESID 30 (C): HA 4.030 4.030 4.915 -0.885 RESID 30 (C): CA 58.230 58.230 59.397 -1.167 RESID 30 (C): CB 31.830 31.830 28.121 3.709 RESID 30 (C): H 8.240 8.240 8.750 -0.510 RESID 31 (V): N 132.310 132.310 126.634 5.676 RESID 31 (V): HA 3.080 3.080 3.433 -0.353 RESID 31 (V): CA 64.330 64.330 64.790 -0.460 RESID 31 (V): CB 31.630 31.630 31.916 -0.286 RESID 31 (V): H 8.880 8.880 8.162 0.718 RESID 32 (Y): N 124.210 124.210 114.802 9.408 RESID 32 (Y): HA 4.450 4.450 4.548 -0.098 RESID 32 (Y): CA 61.030 61.030 59.709 1.321 RESID 32 (Y): CB 40.030 40.030 39.130 0.900 RESID 32 (Y): H 8.620 8.620 7.340 1.280 RESID 33 (C): N 119.810 119.810 115.796 4.014 RESID 33 (C): HA 4.800 4.800 4.416 0.384 RESID 33 (C): CA 59.330 59.330 59.239 0.091 RESID 33 (C): CB 32.230 32.230 27.359 4.871 RESID 33 (C): H 8.090 8.090 7.728 0.362 RESID 34 (K): N 119.810 119.810 115.675 4.135 RESID 34 (K): HA 4.160 4.160 4.257 -0.097 RESID 34 (K): CA 57.830 57.830 57.310 0.520 RESID 34 (K): CB 29.230 29.230 30.760 -1.530 RESID 34 (K): H 7.870 7.870 7.674 0.196 RESID 35 (Q): N 120.610 120.610 116.450 4.160 RESID 35 (Q): HA 4.370 4.370 4.436 -0.066 RESID 35 (Q): CA 55.430 55.430 54.553 0.877 RESID 35 (Q): CB 29.730 29.730 29.870 -0.140 RESID 35 (Q): H 8.250 8.250 7.948 0.302 RESID 36 (Q): N 123.610 123.610 121.510 2.100 RESID 36 (Q): HA 4.360 4.360 4.367 -0.007 RESID 36 (Q): CA 56.830 56.830 56.204 0.626 RESID 36 (Q): CB 29.430 29.430 29.039 0.391 RESID 36 (Q): H 8.630 8.630 8.493 0.137 RESID 37 (L): N 131.410 131.410 127.101 4.309 RESID 37 (L): HA 4.100 4.100 4.208 -0.108 RESID 37 (L): CA 57.230 57.230 54.947 2.283 RESID 37 (L): CB 42.130 42.130 42.500 -0.370 RESID 37 (L): H 8.830 8.830 8.381 0.449 RESID 38 (L): N 126.410 126.410 122.816 3.594 RESID 38 (L): HA 4.290 4.290 4.373 -0.083 RESID 38 (L): CA 54.330 54.330 54.234 0.096 RESID 38 (L): CB 42.930 42.930 42.602 0.328 RESID 38 (L): H 9.780 9.780 8.103 1.677 RESID 39 (R): N 126.610 126.610 122.107 4.503 RESID 39 (R): HA 3.450 3.450 3.726 -0.276 RESID 39 (R): CA 57.930 57.930 59.677 -1.747 RESID 39 (R): CB 27.030 27.030 29.997 -2.967 RESID 39 (R): H 8.880 8.880 8.722 0.158 RESID 40 (R): N 116.410 116.410 117.689 -1.279 RESID 40 (R): HA 4.000 4.000 4.185 -0.185 RESID 40 (R): CA 58.530 58.530 59.301 -0.771 RESID 40 (R): CB 32.830 32.830 29.837 2.993 RESID 40 (R): H 8.590 8.590 8.586 0.004 RESID 41 (E): N 117.710 117.710 118.795 -1.085 RESID 41 (E): HA 4.260 4.260 4.168 0.092 RESID 41 (E): CA 58.930 58.930 58.663 0.267 RESID 41 (E): CB 30.530 30.530 29.196 1.334 RESID 41 (E): H 6.800 6.800 7.717 -0.917 RESID 42 (V): N 124.710 124.710 120.345 4.365 RESID 42 (V): HA 3.180 3.180 3.520 -0.340 RESID 42 (V): CA 67.530 67.530 66.509 1.021 RESID 42 (V): CB 31.330 31.330 31.269 0.061 RESID 42 (V): H 7.760 7.760 7.761 -0.001 RESID 43 (Y): N 118.310 118.310 117.706 0.604 RESID 43 (Y): HA 4.190 4.190 4.228 -0.038 RESID 43 (Y): CA 59.130 59.130 59.855 -0.725 RESID 43 (Y): CB 38.730 38.730 37.326 1.404 RESID 43 (Y): H 7.600 7.600 7.312 0.288 RESID 44 (D): N 120.910 120.910 120.806 0.104 RESID 44 (D): HA 4.710 4.710 4.448 0.262 RESID 44 (D): CA 58.030 58.030 57.079 0.951 RESID 44 (D): CB 40.830 40.830 40.675 0.155 RESID 44 (D): H 8.660 8.660 7.690 0.970 RESID 45 (F): N 125.310 125.310 120.537 4.773 RESID 45 (F): HA 3.930 3.930 4.205 -0.275 RESID 45 (F): CA 62.630 62.630 61.367 1.263 RESID 45 (F): CB 39.030 39.030 39.293 -0.263 RESID 45 (F): H 8.250 8.250 8.395 -0.145 RESID 46 (A): N 119.710 119.710 121.417 -1.707 RESID 46 (A): HA 4.500 4.500 4.168 0.332 RESID 46 (A): CA 54.130 54.130 54.015 0.115 RESID 46 (A): CB 18.730 18.730 18.669 0.061 RESID 46 (A): H 7.790 7.790 7.590 0.200 RESID 47 (F): N 123.210 123.210 118.619 4.591 RESID 47 (F): HA 4.550 4.550 4.299 0.251 RESID 47 (F): CA 60.530 60.530 60.890 -0.360 RESID 47 (F): CB 39.030 39.030 39.777 -0.747 RESID 47 (F): H 9.040 9.040 8.044 0.996 RESID 48 (R): N 119.810 119.810 118.539 1.271 RESID 48 (R): HA 4.050 4.050 4.459 -0.409 RESID 48 (R): CA 57.130 57.130 55.036 2.094 RESID 48 (R): CB 31.030 31.030 31.136 -0.106 RESID 48 (R): H 8.100 8.100 7.683 0.417 RESID 49 (D): N 120.910 120.910 121.852 -0.942 RESID 49 (D): HA 4.450 4.450 4.530 -0.080 RESID 49 (D): CA 54.530 54.530 54.114 0.416 RESID 49 (D): CB 39.930 39.930 40.111 -0.181 RESID 49 (D): H 8.010 8.010 8.580 -0.570 RESID 50 (L): N 118.510 118.510 122.436 -3.926 RESID 50 (L): HA 4.170 4.170 4.534 -0.364 RESID 50 (L): CA 54.230 54.230 54.427 -0.197 RESID 50 (L): CB 41.230 41.230 45.527 -4.297 RESID 50 (L): H 6.720 6.720 7.657 -0.937 RESID 51 (C): N 117.410 117.410 118.047 -0.637 RESID 51 (C): HA 4.910 4.910 5.406 -0.496 RESID 51 (C): CA 58.730 58.730 57.379 1.351 RESID 51 (C): CB 28.730 28.730 31.494 -2.764 RESID 51 (C): H 8.030 8.030 8.367 -0.337 RESID 52 (I): N 125.110 125.110 123.814 1.296 RESID 52 (I): HA 3.990 3.990 4.285 -0.295 RESID 52 (I): CA 59.930 59.930 61.562 -1.632 RESID 52 (I): CB 37.730 37.730 38.719 -0.989 RESID 52 (I): H 8.450 8.450 8.734 -0.284 RESID 53 (V): N 127.010 127.010 121.099 5.911 RESID 53 (V): HA 4.350 4.350 4.531 -0.181 RESID 53 (V): CA 60.630 60.630 60.325 0.305 RESID 53 (V): CB 34.230 34.230 32.991 1.239 RESID 53 (V): H 8.120 8.120 7.924 0.196 RESID 54 (Y): N 125.010 125.010 126.305 -1.295 RESID 54 (Y): HA 5.380 5.380 5.099 0.281 RESID 54 (Y): CA 57.430 57.430 57.446 -0.016 RESID 54 (Y): CB 41.030 41.030 39.077 1.953 RESID 54 (Y): H 8.710 8.710 8.739 -0.029 RESID 55 (R): N 123.810 123.810 125.803 -1.993 RESID 55 (R): HA 4.630 4.630 4.164 0.466 RESID 55 (R): CA 55.330 55.330 56.117 -0.787 RESID 55 (R): CB 32.830 32.830 29.802 3.028 RESID 55 (R): H 8.860 8.860 8.521 0.339 RESID 56 (D): N 129.110 129.110 125.677 3.433 RESID 56 (D): HA 4.300 4.300 4.295 0.005 RESID 56 (D): CA 55.730 55.730 56.302 -0.572 RESID 56 (D): CB 40.130 40.130 40.329 -0.199 RESID 56 (D): H 9.630 9.630 8.778 0.852 RESID 57 (G): N 104.510 104.510 105.989 -1.479 RESID 57 (G): CA 45.630 45.630 45.690 -0.059 RESID 57 (G): H 8.710 8.710 8.382 0.328 RESID 58 (N): N 122.110 122.110 118.092 4.018 RESID 58 (N): HA 5.380 5.380 5.427 -0.047 RESID 58 (N): CA 50.330 50.330 50.597 -0.267 RESID 58 (N): CB 40.430 40.430 42.326 -1.896 RESID 58 (N): H 8.130 8.130 7.864 0.266 RESID 59 (P): HA 3.770 3.770 3.760 0.010 RESID 59 (P): CA 62.030 62.030 63.017 -0.987 RESID 59 (P): CB 33.430 33.430 30.841 2.589 RESID 60 (Y): N 119.910 119.910 124.444 -4.534 RESID 60 (Y): HA 4.350 4.350 4.877 -0.527 RESID 60 (Y): CA 58.130 58.130 56.728 1.401 RESID 60 (Y): CB 43.430 43.430 41.989 1.441 RESID 60 (Y): H 8.580 8.580 7.398 1.182 RESID 61 (A): N 123.710 123.710 122.997 0.713 RESID 61 (A): HA 4.380 4.380 4.437 -0.057 RESID 61 (A): CA 49.330 49.330 49.641 -0.311 RESID 61 (A): CB 20.230 20.230 21.211 -0.981 RESID 61 (A): H 7.980 7.980 8.928 -0.948 RESID 62 (V): N 120.610 120.610 117.926 2.684 RESID 62 (V): HA 5.480 5.480 4.259 1.221 RESID 62 (V): CA 61.330 61.330 61.065 0.265 RESID 62 (V): CB 36.230 36.230 33.107 3.123 RESID 62 (V): H 6.330 6.330 8.039 -1.709 RESID 63 (C): N 130.310 130.310 123.898 6.412 RESID 63 (C): HA 4.560 4.560 4.632 -0.072 RESID 63 (C): CA 58.430 58.430 57.147 1.283 RESID 63 (C): CB 31.030 31.030 30.072 0.958 RESID 63 (C): H 9.420 9.420 8.734 0.686 RESID 64 (D): N 121.110 121.110 119.349 1.761 RESID 64 (D): HA 4.410 4.410 4.361 0.049 RESID 64 (D): CA 58.430 58.430 57.217 1.213 RESID 64 (D): CB 42.530 42.530 40.563 1.967 RESID 64 (D): H 9.040 9.040 9.007 0.033 RESID 65 (K): N 121.910 121.910 120.372 1.538 RESID 65 (K): HA 3.990 3.990 4.325 -0.335 RESID 65 (K): CA 60.130 60.130 59.086 1.044 RESID 65 (K): CB 32.830 32.830 32.617 0.213 RESID 65 (K): H 8.330 8.330 8.250 0.080 RESID 66 (C): N 125.510 125.510 119.327 6.183 RESID 66 (C): HA 4.110 4.110 4.634 -0.524 RESID 66 (C): CA 63.730 63.730 61.696 2.034 RESID 66 (C): CB 30.630 30.630 25.816 4.814 RESID 66 (C): H 8.690 8.690 7.842 0.848 RESID 67 (L): N 125.110 125.110 122.091 3.019 RESID 67 (L): HA 4.030 4.030 4.199 -0.169 RESID 67 (L): CA 58.630 58.630 58.284 0.346 RESID 67 (L): CB 42.230 42.230 42.277 -0.047 RESID 67 (L): H 8.460 8.460 8.364 0.096 RESID 68 (K): N 119.210 119.210 117.556 1.654 RESID 68 (K): HA 3.980 3.980 4.181 -0.201 RESID 68 (K): CA 59.030 59.030 57.828 1.202 RESID 68 (K): CB 32.230 32.230 32.486 -0.256 RESID 68 (K): H 7.830 7.830 7.967 -0.137 RESID 69 (F): N 121.710 121.710 118.958 2.752 RESID 69 (F): HA 4.270 4.270 4.326 -0.056 RESID 69 (F): CA 60.130 60.130 60.803 -0.673 RESID 69 (F): CB 39.430 39.430 39.859 -0.429 RESID 69 (F): H 7.810 7.810 7.932 -0.122 N HA C CA CB H RESID 3 (Q): 0.655 -0.311 ----- 2.324 -0.139 0.393 RESID 4 (D): 5.026 0.404 ----- -1.897 0.561 0.073 RESID 5 (P): ----- -0.272 ----- 1.024 0.062 ----- RESID 6 (Q): -0.090 0.043 ----- 0.520 1.841 0.938 RESID 7 (E): -2.907 0.000 ----- -0.199 0.358 -0.707 RESID 8 (R): 6.965 0.207 ----- -1.646 2.147 -0.590 RESID 9 (P): ----- -0.328 ----- 1.646 -0.112 ----- RESID 10 (R): 3.381 0.034 ----- 0.381 1.860 -0.120 RESID 11 (K): -1.393 0.364 ----- -0.608 1.797 0.103 RESID 12 (L): -3.571 -0.161 ----- 0.190 0.746 0.972 RESID 13 (P): ----- 0.007 ----- 1.548 -0.449 ----- RESID 14 (Q): 0.687 -0.080 ----- 1.327 -0.387 -0.520 RESID 15 (L): 1.652 -0.200 ----- 0.598 0.297 -0.173 RESID 16 (C): 1.246 -0.394 ----- 0.981 0.068 0.154 RESID 17 (T): 1.896 -0.140 ----- -0.132 0.271 0.111 RESID 18 (E): 4.560 -0.123 ----- 0.636 -0.024 0.365 RESID 19 (L): 0.173 -0.138 ----- -0.911 -0.698 -0.135 RESID 20 (Q): 1.078 -0.063 ----- -0.633 -0.094 0.177 RESID 21 (T): 2.602 0.141 ----- -2.471 -0.175 -0.405 RESID 22 (T): 0.737 -0.082 ----- 0.216 2.810 0.545 RESID 23 (I): 7.699 -0.333 ----- 0.286 0.848 0.377 RESID 24 (H): 4.109 -0.450 ----- -0.021 0.282 -0.725 RESID 25 (D): -1.845 0.072 ----- -0.177 0.981 -0.376 RESID 26 (I): 0.418 -0.066 ----- 0.766 -0.610 0.102 RESID 27 (I): 1.589 0.179 ----- -0.619 -0.120 0.023 RESID 28 (L): 0.482 0.202 ----- -1.065 3.593 -0.099 RESID 29 (E): 3.788 -0.354 ----- 0.328 0.624 0.542 RESID 30 (C): 3.450 -0.885 ----- -1.167 3.709 -0.510 RESID 31 (V): 5.676 -0.353 ----- -0.460 -0.286 0.718 RESID 32 (Y): 9.408 -0.098 ----- 1.321 0.900 1.280 RESID 33 (C): 4.014 0.384 ----- 0.091 4.871 0.362 RESID 34 (K): 4.135 -0.097 ----- 0.520 -1.530 0.196 RESID 35 (Q): 4.160 -0.066 ----- 0.877 -0.140 0.302 RESID 36 (Q): 2.100 -0.007 ----- 0.626 0.391 0.137 RESID 37 (L): 4.309 -0.108 ----- 2.283 -0.370 0.449 RESID 38 (L): 3.594 -0.083 ----- 0.096 0.328 1.677 RESID 39 (R): 4.503 -0.276 ----- -1.747 -2.967 0.158 RESID 40 (R): -1.279 -0.185 ----- -0.771 2.993 0.004 RESID 41 (E): -1.085 0.092 ----- 0.267 1.334 -0.917 RESID 42 (V): 4.365 -0.340 ----- 1.021 0.061 -0.001 RESID 43 (Y): 0.604 -0.038 ----- -0.725 1.404 0.288 RESID 44 (D): 0.104 0.262 ----- 0.951 0.155 0.970 RESID 45 (F): 4.773 -0.275 ----- 1.263 -0.263 -0.145 RESID 46 (A): -1.707 0.332 ----- 0.115 0.061 0.200 RESID 47 (F): 4.591 0.251 ----- -0.360 -0.747 0.996 RESID 48 (R): 1.271 -0.409 ----- 2.094 -0.106 0.417 RESID 49 (D): -0.942 -0.080 ----- 0.416 -0.181 -0.570 RESID 50 (L): -3.926 -0.364 ----- -0.197 -4.297 -0.937 RESID 51 (C): -0.637 -0.496 ----- 1.351 -2.764 -0.337 RESID 52 (I): 1.296 -0.295 ----- -1.632 -0.989 -0.284 RESID 53 (V): 5.911 -0.181 ----- 0.305 1.239 0.196 RESID 54 (Y): -1.295 0.281 ----- -0.016 1.953 -0.029 RESID 55 (R): -1.993 0.466 ----- -0.787 3.028 0.339 RESID 56 (D): 3.433 0.005 ----- -0.572 -0.199 0.852 RESID 57 (G): -1.479 ----- ----- -0.059 ----- 0.328 RESID 58 (N): 4.018 -0.047 ----- -0.267 -1.896 0.266 RESID 59 (P): ----- 0.010 ----- -0.987 2.589 ----- RESID 60 (Y): -4.534 -0.527 ----- 1.401 1.441 1.182 RESID 61 (A): 0.713 -0.057 ----- -0.311 -0.981 -0.948 RESID 62 (V): 2.684 1.221 ----- 0.265 3.123 -1.709 RESID 63 (C): 6.412 -0.072 ----- 1.283 0.958 0.686 RESID 64 (D): 1.761 0.049 ----- 1.213 1.967 0.033 RESID 65 (K): 1.538 -0.335 ----- 1.044 0.213 0.080 RESID 66 (C): 6.183 -0.524 ----- 2.034 4.814 0.848 RESID 67 (L): 3.019 -0.169 ----- 0.346 -0.047 0.096 RESID 68 (K): 1.654 -0.201 ----- 1.202 -0.256 -0.137 RESID 69 (F): 2.752 -0.056 ----- -0.673 -0.429 -0.122 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 64 Average Difference: -1.894 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 69 Average Difference: 0.087 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 68 Average Difference: -0.195 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 67 Average Difference: -0.502 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 64 Average Difference: -0.103 +/- 0.601 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 120.221 2.089 RESID 2 (F): HA 4.620 4.620 4.961 -0.341 RESID 2 (F): CA 57.330 57.330 56.981 0.349 RESID 2 (F): CB 39.430 39.430 41.462 -2.032 RESID 2 (F): H 8.370 8.370 8.253 0.117 RESID 3 (Q): N 123.510 123.510 121.145 2.365 RESID 3 (Q): HA 4.190 4.190 4.463 -0.273 RESID 3 (Q): CA 56.030 56.030 55.433 0.597 RESID 3 (Q): CB 29.930 29.930 30.506 -0.576 RESID 3 (Q): H 8.250 8.250 9.565 -1.315 RESID 4 (D): N 125.010 125.010 119.093 5.917 RESID 4 (D): HA 4.840 4.840 4.736 0.104 RESID 4 (D): CA 52.030 52.030 51.752 0.278 RESID 4 (D): CB 41.730 41.730 42.321 -0.591 RESID 4 (D): H 8.410 8.410 8.302 0.108 RESID 5 (P): HA 4.120 4.120 4.495 -0.375 RESID 5 (P): CA 64.130 64.130 63.693 0.437 RESID 5 (P): CB 32.330 32.330 32.388 -0.057 RESID 6 (Q): N 119.710 119.710 119.117 0.593 RESID 6 (Q): HA 4.150 4.150 4.306 -0.156 RESID 6 (Q): CA 56.630 56.630 55.438 1.192 RESID 6 (Q): CB 29.330 29.330 26.894 2.436 RESID 6 (Q): H 8.430 8.430 8.307 0.123 RESID 7 (E): N 122.110 122.110 121.353 0.757 RESID 7 (E): HA 4.180 4.180 4.244 -0.064 RESID 7 (E): CA 56.130 56.130 56.699 -0.569 RESID 7 (E): CB 30.530 30.530 30.277 0.253 RESID 7 (E): H 7.940 7.940 8.005 -0.065 RESID 8 (R): N 123.410 123.410 117.858 5.552 RESID 8 (R): HA 4.410 4.410 4.359 0.051 RESID 8 (R): CA 54.130 54.130 52.314 1.816 RESID 8 (R): CB 29.330 29.330 29.279 0.051 RESID 8 (R): H 7.670 7.670 7.431 0.239 RESID 9 (P): HA 4.340 4.340 4.721 -0.381 RESID 9 (P): CA 63.530 63.530 61.987 1.543 RESID 9 (P): CB 32.630 32.630 34.374 -1.744 RESID 10 (R): N 123.810 123.810 118.378 5.432 RESID 10 (R): HA 4.660 4.660 4.668 -0.008 RESID 10 (R): CA 56.830 56.830 55.911 0.919 RESID 10 (R): CB 32.530 32.530 31.078 1.452 RESID 10 (R): H 8.700 8.700 8.481 0.219 RESID 11 (K): N 118.310 118.310 119.117 -0.807 RESID 11 (K): HA 5.050 5.050 4.602 0.448 RESID 11 (K): CA 53.230 53.230 54.562 -1.331 RESID 11 (K): CB 35.630 35.630 34.324 1.306 RESID 11 (K): H 7.810 7.810 7.836 -0.026 RESID 12 (L): N 124.810 124.810 128.221 -3.411 RESID 12 (L): HA 4.150 4.150 4.204 -0.054 RESID 12 (L): CA 59.630 59.630 59.559 0.071 RESID 12 (L): CB 40.530 40.530 39.770 0.760 RESID 12 (L): H 10.210 10.210 9.138 1.072 RESID 13 (P): HA 4.170 4.170 4.179 -0.009 RESID 13 (P): CA 67.330 67.330 66.028 1.302 RESID 13 (P): CB 30.530 30.530 30.770 -0.240 RESID 14 (Q): N 117.710 117.710 117.275 0.435 RESID 14 (Q): HA 4.160 4.160 4.114 0.046 RESID 14 (Q): CA 59.130 59.130 59.004 0.126 RESID 14 (Q): CB 28.630 28.630 28.180 0.450 RESID 14 (Q): H 7.100 7.100 8.401 -1.301 RESID 15 (L): N 124.610 124.610 121.951 2.659 RESID 15 (L): HA 4.000 4.000 4.025 -0.025 RESID 15 (L): CA 58.630 58.630 58.165 0.465 RESID 15 (L): CB 42.030 42.030 41.834 0.196 RESID 15 (L): H 8.020 8.020 8.305 -0.285 RESID 16 (C): N 117.210 117.210 116.833 0.377 RESID 16 (C): HA 3.730 3.730 4.114 -0.384 RESID 16 (C): CA 64.830 64.830 63.821 1.009 RESID 16 (C): CB 26.230 26.230 26.344 -0.114 RESID 16 (C): H 8.410 8.410 8.510 -0.100 RESID 17 (T): N 117.710 117.710 116.873 0.837 RESID 17 (T): HA 3.990 3.990 4.086 -0.096 RESID 17 (T): CA 66.830 66.830 66.619 0.211 RESID 17 (T): CB 68.830 68.830 68.594 0.236 RESID 17 (T): H 7.670 7.670 7.791 -0.121 RESID 18 (E): N 125.410 125.410 120.725 4.685 RESID 18 (E): HA 4.060 4.060 4.301 -0.241 RESID 18 (E): CA 59.830 59.830 57.820 2.010 RESID 18 (E): CB 29.630 29.630 29.601 0.029 RESID 18 (E): H 7.980 7.980 8.101 -0.121 RESID 19 (L): N 118.810 118.810 118.391 0.419 RESID 19 (L): HA 4.290 4.290 4.347 -0.057 RESID 19 (L): CA 54.930 54.930 54.873 0.057 RESID 19 (L): CB 42.230 42.230 42.700 -0.471 RESID 19 (L): H 7.990 7.990 7.941 0.049 RESID 20 (Q): N 118.310 118.310 117.032 1.278 RESID 20 (Q): HA 3.940 3.940 4.003 -0.063 RESID 20 (Q): CA 56.630 56.630 57.040 -0.410 RESID 20 (Q): CB 26.130 26.130 27.061 -0.931 RESID 20 (Q): H 7.850 7.850 7.695 0.155 RESID 21 (T): N 115.810 115.810 112.715 3.095 RESID 21 (T): HA 4.920 4.920 4.754 0.166 RESID 21 (T): CA 58.730 58.730 61.055 -2.325 RESID 21 (T): CB 70.330 70.330 70.817 -0.487 RESID 21 (T): H 8.210 8.210 8.442 -0.232 RESID 22 (T): N 112.810 112.810 115.503 -2.693 RESID 22 (T): HA 4.860 4.860 4.903 -0.043 RESID 22 (T): CA 59.830 59.830 60.285 -0.455 RESID 22 (T): CB 74.030 74.030 70.294 3.736 RESID 22 (T): H 8.620 8.620 8.118 0.502 RESID 23 (I): N 124.310 124.310 119.885 4.425 RESID 23 (I): HA 3.660 3.660 3.828 -0.168 RESID 23 (I): CA 62.730 62.730 63.114 -0.384 RESID 23 (I): CB 38.230 38.230 37.725 0.505 RESID 23 (I): H 9.020 9.020 8.751 0.269 RESID 24 (H): N 119.210 119.210 114.366 4.844 RESID 24 (H): HA 4.380 4.380 4.791 -0.411 RESID 24 (H): CA 56.430 56.430 57.500 -1.070 RESID 24 (H): CB 30.730 30.730 29.950 0.780 RESID 24 (H): H 6.870 6.870 8.181 -1.311 RESID 25 (D): N 116.510 116.510 119.919 -3.409 RESID 25 (D): HA 4.750 4.750 4.692 0.058 RESID 25 (D): CA 54.430 54.430 54.188 0.242 RESID 25 (D): CB 44.330 44.330 42.588 1.742 RESID 25 (D): H 7.220 7.220 7.855 -0.635 RESID 26 (I): N 123.310 123.310 122.565 0.745 RESID 26 (I): HA 3.900 3.900 3.970 -0.070 RESID 26 (I): CA 63.130 63.130 62.507 0.623 RESID 26 (I): CB 37.930 37.930 38.471 -0.541 RESID 26 (I): H 7.690 7.690 7.614 0.076 RESID 27 (I): N 130.910 130.910 129.670 1.240 RESID 27 (I): HA 4.360 4.360 4.085 0.275 RESID 27 (I): CA 58.830 58.830 60.389 -1.558 RESID 27 (I): CB 37.730 37.730 35.919 1.811 RESID 27 (I): H 8.230 8.230 8.467 -0.237 RESID 28 (L): N 129.310 129.310 129.699 -0.389 RESID 28 (L): HA 4.650 4.650 4.779 -0.129 RESID 28 (L): CA 52.530 52.530 53.577 -1.047 RESID 28 (L): CB 48.330 48.330 45.106 3.224 RESID 28 (L): H 8.450 8.450 8.007 0.443 RESID 29 (E): N 121.810 121.810 122.271 -0.461 RESID 29 (E): HA 4.660 4.660 4.665 -0.005 RESID 29 (E): CA 53.730 53.730 53.895 -0.165 RESID 29 (E): CB 32.930 32.930 31.123 1.807 RESID 29 (E): H 8.820 8.820 8.457 0.363 RESID 30 (C): N 125.510 125.510 120.147 5.363 RESID 30 (C): HA 4.030 4.030 4.888 -0.858 RESID 30 (C): CA 58.230 58.230 59.469 -1.239 RESID 30 (C): CB 31.830 31.830 28.131 3.699 RESID 30 (C): H 8.240 8.240 8.504 -0.264 RESID 31 (V): N 132.310 132.310 126.763 5.547 RESID 31 (V): HA 3.080 3.080 3.612 -0.532 RESID 31 (V): CA 64.330 64.330 64.801 -0.471 RESID 31 (V): CB 31.630 31.630 31.860 -0.230 RESID 31 (V): H 8.880 8.880 8.409 0.471 RESID 32 (Y): N 124.210 124.210 116.816 7.394 RESID 32 (Y): HA 4.450 4.450 4.629 -0.179 RESID 32 (Y): CA 61.030 61.030 59.920 1.110 RESID 32 (Y): CB 40.030 40.030 39.294 0.736 RESID 32 (Y): H 8.620 8.620 7.541 1.079 RESID 33 (C): N 119.810 119.810 116.689 3.121 RESID 33 (C): HA 4.800 4.800 4.444 0.356 RESID 33 (C): CA 59.330 59.330 59.308 0.022 RESID 33 (C): CB 32.230 32.230 27.666 4.564 RESID 33 (C): H 8.090 8.090 7.852 0.238 RESID 34 (K): N 119.810 119.810 117.255 2.555 RESID 34 (K): HA 4.160 4.160 3.903 0.257 RESID 34 (K): CA 57.830 57.830 56.905 0.925 RESID 34 (K): CB 29.230 29.230 30.747 -1.517 RESID 34 (K): H 7.870 7.870 7.715 0.155 RESID 35 (Q): N 120.610 120.610 116.851 3.759 RESID 35 (Q): HA 4.370 4.370 4.465 -0.095 RESID 35 (Q): CA 55.430 55.430 54.715 0.715 RESID 35 (Q): CB 29.730 29.730 30.171 -0.441 RESID 35 (Q): H 8.250 8.250 7.851 0.399 RESID 36 (Q): N 123.610 123.610 123.244 0.366 RESID 36 (Q): HA 4.360 4.360 4.261 0.099 RESID 36 (Q): CA 56.830 56.830 56.091 0.739 RESID 36 (Q): CB 29.430 29.430 29.181 0.249 RESID 36 (Q): H 8.630 8.630 8.554 0.076 RESID 37 (L): N 131.410 131.410 127.895 3.515 RESID 37 (L): HA 4.100 4.100 4.356 -0.256 RESID 37 (L): CA 57.230 57.230 54.459 2.771 RESID 37 (L): CB 42.130 42.130 43.070 -0.940 RESID 37 (L): H 8.830 8.830 7.859 0.971 RESID 38 (L): N 126.410 126.410 121.688 4.722 RESID 38 (L): HA 4.290 4.290 4.422 -0.132 RESID 38 (L): CA 54.330 54.330 53.986 0.344 RESID 38 (L): CB 42.930 42.930 43.024 -0.094 RESID 38 (L): H 9.780 9.780 8.338 1.442 RESID 39 (R): N 126.610 126.610 121.154 5.456 RESID 39 (R): HA 3.450 3.450 3.721 -0.271 RESID 39 (R): CA 57.930 57.930 58.884 -0.954 RESID 39 (R): CB 27.030 27.030 29.503 -2.473 RESID 39 (R): H 8.880 8.880 8.767 0.113 RESID 40 (R): N 116.410 116.410 118.188 -1.778 RESID 40 (R): HA 4.000 4.000 3.770 0.230 RESID 40 (R): CA 58.530 58.530 58.877 -0.347 RESID 40 (R): CB 32.830 32.830 29.485 3.345 RESID 40 (R): H 8.590 8.590 8.387 0.203 RESID 41 (E): N 117.710 117.710 118.466 -0.756 RESID 41 (E): HA 4.260 4.260 4.144 0.116 RESID 41 (E): CA 58.930 58.930 58.367 0.563 RESID 41 (E): CB 30.530 30.530 28.797 1.732 RESID 41 (E): H 6.800 6.800 7.709 -0.909 RESID 42 (V): N 124.710 124.710 120.302 4.408 RESID 42 (V): HA 3.180 3.180 3.693 -0.513 RESID 42 (V): CA 67.530 67.530 65.449 2.081 RESID 42 (V): CB 31.330 31.330 30.977 0.353 RESID 42 (V): H 7.760 7.760 7.435 0.325 RESID 43 (Y): N 118.310 118.310 118.716 -0.406 RESID 43 (Y): HA 4.190 4.190 4.223 -0.033 RESID 43 (Y): CA 59.130 59.130 59.359 -0.229 RESID 43 (Y): CB 38.730 38.730 36.432 2.298 RESID 43 (Y): H 7.600 7.600 7.379 0.221 RESID 44 (D): N 120.910 120.910 120.754 0.156 RESID 44 (D): HA 4.710 4.710 4.511 0.199 RESID 44 (D): CA 58.030 58.030 57.339 0.691 RESID 44 (D): CB 40.830 40.830 40.162 0.668 RESID 44 (D): H 8.660 8.660 7.884 0.776 RESID 45 (F): N 125.310 125.310 119.295 6.015 RESID 45 (F): HA 3.930 3.930 4.243 -0.313 RESID 45 (F): CA 62.630 62.630 61.612 1.018 RESID 45 (F): CB 39.030 39.030 39.176 -0.146 RESID 45 (F): H 8.250 8.250 7.851 0.399 RESID 46 (A): N 119.710 119.710 121.250 -1.540 RESID 46 (A): HA 4.500 4.500 4.231 0.269 RESID 46 (A): CA 54.130 54.130 53.950 0.180 RESID 46 (A): CB 18.730 18.730 18.665 0.065 RESID 46 (A): H 7.790 7.790 7.232 0.558 RESID 47 (F): N 123.210 123.210 119.318 3.892 RESID 47 (F): HA 4.550 4.550 4.291 0.259 RESID 47 (F): CA 60.530 60.530 61.104 -0.574 RESID 47 (F): CB 39.030 39.030 39.852 -0.822 RESID 47 (F): H 9.040 9.040 8.448 0.592 RESID 48 (R): N 119.810 119.810 118.192 1.618 RESID 48 (R): HA 4.050 4.050 4.407 -0.357 RESID 48 (R): CA 57.130 57.130 54.711 2.419 RESID 48 (R): CB 31.030 31.030 31.193 -0.163 RESID 48 (R): H 8.100 8.100 7.877 0.223 RESID 49 (D): N 120.910 120.910 121.146 -0.236 RESID 49 (D): HA 4.450 4.450 4.576 -0.126 RESID 49 (D): CA 54.530 54.530 54.425 0.105 RESID 49 (D): CB 39.930 39.930 40.525 -0.595 RESID 49 (D): H 8.010 8.010 8.509 -0.499 RESID 50 (L): N 118.510 118.510 125.108 -6.598 RESID 50 (L): HA 4.170 4.170 4.566 -0.396 RESID 50 (L): CA 54.230 54.230 53.202 1.028 RESID 50 (L): CB 41.230 41.230 44.610 -3.380 RESID 50 (L): H 6.720 6.720 8.085 -1.365 RESID 51 (C): N 117.410 117.410 118.769 -1.359 RESID 51 (C): HA 4.910 4.910 4.813 0.097 RESID 51 (C): CA 58.730 58.730 57.582 1.148 RESID 51 (C): CB 28.730 28.730 30.006 -1.276 RESID 51 (C): H 8.030 8.030 8.197 -0.167 RESID 52 (I): N 125.110 125.110 123.918 1.192 RESID 52 (I): HA 3.990 3.990 4.087 -0.097 RESID 52 (I): CA 59.930 59.930 61.707 -1.777 RESID 52 (I): CB 37.730 37.730 37.977 -0.247 RESID 52 (I): H 8.450 8.450 8.735 -0.285 RESID 53 (V): N 127.010 127.010 126.271 0.739 RESID 53 (V): HA 4.350 4.350 4.161 0.189 RESID 53 (V): CA 60.630 60.630 61.219 -0.589 RESID 53 (V): CB 34.230 34.230 31.631 2.599 RESID 53 (V): H 8.120 8.120 8.026 0.094 RESID 54 (Y): N 125.010 125.010 128.214 -3.204 RESID 54 (Y): HA 5.380 5.380 4.939 0.441 RESID 54 (Y): CA 57.430 57.430 57.230 0.200 RESID 54 (Y): CB 41.030 41.030 38.734 2.296 RESID 54 (Y): H 8.710 8.710 8.426 0.284 RESID 55 (R): N 123.810 123.810 125.405 -1.595 RESID 55 (R): HA 4.630 4.630 4.440 0.190 RESID 55 (R): CA 55.330 55.330 55.172 0.158 RESID 55 (R): CB 32.830 32.830 30.872 1.958 RESID 55 (R): H 8.860 8.860 8.063 0.797 RESID 56 (D): N 129.110 129.110 125.524 3.586 RESID 56 (D): HA 4.300 4.300 4.306 -0.006 RESID 56 (D): CA 55.730 55.730 56.002 -0.272 RESID 56 (D): CB 40.130 40.130 40.369 -0.239 RESID 56 (D): H 9.630 9.630 9.017 0.613 RESID 57 (G): N 104.510 104.510 104.616 -0.106 RESID 57 (G): CA 45.630 45.630 45.205 0.425 RESID 57 (G): H 8.710 8.710 8.203 0.507 RESID 58 (N): N 122.110 122.110 121.545 0.565 RESID 58 (N): HA 5.380 5.380 4.984 0.396 RESID 58 (N): CA 50.330 50.330 51.464 -1.134 RESID 58 (N): CB 40.430 40.430 39.960 0.470 RESID 58 (N): H 8.130 8.130 7.637 0.493 RESID 59 (P): HA 3.770 3.770 4.268 -0.498 RESID 59 (P): CA 62.030 62.030 62.732 -0.702 RESID 59 (P): CB 33.430 33.430 31.631 1.798 RESID 60 (Y): N 119.910 119.910 123.690 -3.780 RESID 60 (Y): HA 4.350 4.350 4.539 -0.189 RESID 60 (Y): CA 58.130 58.130 56.135 1.995 RESID 60 (Y): CB 43.430 43.430 42.174 1.256 RESID 60 (Y): H 8.580 8.580 8.385 0.195 RESID 61 (A): N 123.710 123.710 120.239 3.471 RESID 61 (A): HA 4.380 4.380 4.329 0.051 RESID 61 (A): CA 49.330 49.330 50.011 -0.681 RESID 61 (A): CB 20.230 20.230 21.100 -0.870 RESID 61 (A): H 7.980 7.980 9.079 -1.099 RESID 62 (V): N 120.610 120.610 116.744 3.866 RESID 62 (V): HA 5.480 5.480 4.415 1.065 RESID 62 (V): CA 61.330 61.330 61.179 0.151 RESID 62 (V): CB 36.230 36.230 34.316 1.914 RESID 62 (V): H 6.330 6.330 8.229 -1.899 RESID 63 (C): N 130.310 130.310 123.516 6.794 RESID 63 (C): HA 4.560 4.560 4.609 -0.049 RESID 63 (C): CA 58.430 58.430 57.492 0.938 RESID 63 (C): CB 31.030 31.030 29.517 1.513 RESID 63 (C): H 9.420 9.420 8.414 1.006 RESID 64 (D): N 121.110 121.110 121.031 0.079 RESID 64 (D): HA 4.410 4.410 4.236 0.174 RESID 64 (D): CA 58.430 58.430 58.619 -0.189 RESID 64 (D): CB 42.530 42.530 40.929 1.601 RESID 64 (D): H 9.040 9.040 9.071 -0.031 RESID 65 (K): N 121.910 121.910 118.225 3.685 RESID 65 (K): HA 3.990 3.990 4.130 -0.140 RESID 65 (K): CA 60.130 60.130 59.421 0.709 RESID 65 (K): CB 32.830 32.830 32.448 0.382 RESID 65 (K): H 8.330 8.330 8.532 -0.202 RESID 66 (C): N 125.510 125.510 117.570 7.940 RESID 66 (C): HA 4.110 4.110 4.740 -0.630 RESID 66 (C): CA 63.730 63.730 60.757 2.973 RESID 66 (C): CB 30.630 30.630 26.560 4.070 RESID 66 (C): H 8.690 8.690 8.084 0.606 RESID 67 (L): N 125.110 125.110 122.327 2.783 RESID 67 (L): HA 4.030 4.030 4.135 -0.105 RESID 67 (L): CA 58.630 58.630 58.023 0.607 RESID 67 (L): CB 42.230 42.230 41.898 0.332 RESID 67 (L): H 8.460 8.460 8.875 -0.415 RESID 68 (K): N 119.210 119.210 116.764 2.446 RESID 68 (K): HA 3.980 3.980 4.144 -0.164 RESID 68 (K): CA 59.030 59.030 58.584 0.446 RESID 68 (K): CB 32.230 32.230 32.304 -0.074 RESID 68 (K): H 7.830 7.830 7.890 -0.060 RESID 69 (F): N 121.710 121.710 118.822 2.888 RESID 69 (F): HA 4.270 4.270 4.336 -0.066 RESID 69 (F): CA 60.130 60.130 59.994 0.136 RESID 69 (F): CB 39.430 39.430 39.539 -0.109 RESID 69 (F): H 7.810 7.810 7.506 0.304 N HA C CA CB H RESID 3 (Q): 2.365 -0.273 ----- 0.597 -0.576 -1.315 RESID 4 (D): 5.917 0.104 ----- 0.278 -0.591 0.108 RESID 5 (P): ----- -0.375 ----- 0.437 -0.057 ----- RESID 6 (Q): 0.593 -0.156 ----- 1.192 2.436 0.123 RESID 7 (E): 0.757 -0.064 ----- -0.569 0.253 -0.065 RESID 8 (R): 5.552 0.051 ----- 1.816 0.051 0.239 RESID 9 (P): ----- -0.381 ----- 1.543 -1.744 ----- RESID 10 (R): 5.432 -0.008 ----- 0.919 1.452 0.219 RESID 11 (K): -0.807 0.448 ----- -1.331 1.306 -0.026 RESID 12 (L): -3.411 -0.054 ----- 0.071 0.760 1.072 RESID 13 (P): ----- -0.009 ----- 1.302 -0.240 ----- RESID 14 (Q): 0.435 0.046 ----- 0.126 0.450 -1.301 RESID 15 (L): 2.659 -0.025 ----- 0.465 0.196 -0.285 RESID 16 (C): 0.377 -0.384 ----- 1.009 -0.114 -0.100 RESID 17 (T): 0.837 -0.096 ----- 0.211 0.236 -0.121 RESID 18 (E): 4.685 -0.241 ----- 2.010 0.029 -0.121 RESID 19 (L): 0.419 -0.057 ----- 0.057 -0.471 0.049 RESID 20 (Q): 1.278 -0.063 ----- -0.410 -0.931 0.155 RESID 21 (T): 3.095 0.166 ----- -2.325 -0.487 -0.232 RESID 22 (T): -2.693 -0.043 ----- -0.455 3.736 0.502 RESID 23 (I): 4.425 -0.168 ----- -0.384 0.505 0.269 RESID 24 (H): 4.844 -0.411 ----- -1.070 0.780 -1.311 RESID 25 (D): -3.409 0.058 ----- 0.242 1.742 -0.635 RESID 26 (I): 0.745 -0.070 ----- 0.623 -0.541 0.076 RESID 27 (I): 1.240 0.275 ----- -1.558 1.811 -0.237 RESID 28 (L): -0.389 -0.129 ----- -1.047 3.224 0.443 RESID 29 (E): -0.461 -0.005 ----- -0.165 1.807 0.363 RESID 30 (C): 5.363 -0.858 ----- -1.239 3.699 -0.264 RESID 31 (V): 5.547 -0.532 ----- -0.471 -0.230 0.471 RESID 32 (Y): 7.394 -0.179 ----- 1.110 0.736 1.079 RESID 33 (C): 3.121 0.356 ----- 0.022 4.564 0.238 RESID 34 (K): 2.555 0.257 ----- 0.925 -1.517 0.155 RESID 35 (Q): 3.759 -0.095 ----- 0.715 -0.441 0.399 RESID 36 (Q): 0.366 0.099 ----- 0.739 0.249 0.076 RESID 37 (L): 3.515 -0.256 ----- 2.771 -0.940 0.971 RESID 38 (L): 4.722 -0.132 ----- 0.344 -0.094 1.442 RESID 39 (R): 5.456 -0.271 ----- -0.954 -2.473 0.113 RESID 40 (R): -1.778 0.230 ----- -0.347 3.345 0.203 RESID 41 (E): -0.756 0.116 ----- 0.563 1.732 -0.909 RESID 42 (V): 4.408 -0.513 ----- 2.081 0.353 0.325 RESID 43 (Y): -0.406 -0.033 ----- -0.229 2.298 0.221 RESID 44 (D): 0.156 0.199 ----- 0.691 0.668 0.776 RESID 45 (F): 6.015 -0.313 ----- 1.018 -0.146 0.399 RESID 46 (A): -1.540 0.269 ----- 0.180 0.065 0.558 RESID 47 (F): 3.892 0.259 ----- -0.574 -0.822 0.592 RESID 48 (R): 1.618 -0.357 ----- 2.419 -0.163 0.223 RESID 49 (D): -0.236 -0.126 ----- 0.105 -0.595 -0.499 RESID 50 (L): -6.598 -0.396 ----- 1.028 -3.380 -1.365 RESID 51 (C): -1.359 0.097 ----- 1.148 -1.276 -0.167 RESID 52 (I): 1.192 -0.097 ----- -1.777 -0.247 -0.285 RESID 53 (V): 0.739 0.189 ----- -0.589 2.599 0.094 RESID 54 (Y): -3.204 0.441 ----- 0.200 2.296 0.284 RESID 55 (R): -1.595 0.190 ----- 0.158 1.958 0.797 RESID 56 (D): 3.586 -0.006 ----- -0.272 -0.239 0.613 RESID 57 (G): -0.106 ----- ----- 0.425 ----- 0.507 RESID 58 (N): 0.565 0.396 ----- -1.134 0.470 0.493 RESID 59 (P): ----- -0.498 ----- -0.702 1.798 ----- RESID 60 (Y): -3.780 -0.189 ----- 1.995 1.256 0.195 RESID 61 (A): 3.471 0.051 ----- -0.681 -0.870 -1.099 RESID 62 (V): 3.866 1.065 ----- 0.151 1.914 -1.899 RESID 63 (C): 6.794 -0.049 ----- 0.938 1.513 1.006 RESID 64 (D): 0.079 0.174 ----- -0.189 1.601 -0.031 RESID 65 (K): 3.685 -0.140 ----- 0.709 0.382 -0.202 RESID 66 (C): 7.940 -0.630 ----- 2.973 4.070 0.606 RESID 67 (L): 2.783 -0.105 ----- 0.607 0.332 -0.415 RESID 68 (K): 2.446 -0.164 ----- 0.446 -0.074 -0.060 RESID 69 (F): 2.888 -0.066 ----- 0.136 -0.109 0.304 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 64 Average Difference: -1.768 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 69 Average Difference: 0.053 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 68 Average Difference: -0.285 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.644 ppm Count: 67 Average Difference: -0.556 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 64 Average Difference: -0.061 +/- 0.631 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.931 -0.621 RESID 2 (F): HA 4.620 4.620 4.714 -0.094 RESID 2 (F): CA 57.330 57.330 57.923 -0.593 RESID 2 (F): CB 39.430 39.430 40.510 -1.080 RESID 2 (F): H 8.370 8.370 8.467 -0.097 RESID 3 (Q): N 123.510 123.510 118.586 4.924 RESID 3 (Q): HA 4.190 4.190 4.690 -0.500 RESID 3 (Q): CA 56.030 56.030 53.986 2.044 RESID 3 (Q): CB 29.930 29.930 31.579 -1.649 RESID 3 (Q): H 8.250 8.250 8.542 -0.292 RESID 4 (D): N 125.010 125.010 119.881 5.129 RESID 4 (D): HA 4.840 4.840 4.762 0.078 RESID 4 (D): CA 52.030 52.030 52.357 -0.327 RESID 4 (D): CB 41.730 41.730 41.272 0.458 RESID 4 (D): H 8.410 8.410 8.572 -0.162 RESID 5 (P): HA 4.120 4.120 4.547 -0.427 RESID 5 (P): CA 64.130 64.130 62.873 1.257 RESID 5 (P): CB 32.330 32.330 31.892 0.438 RESID 6 (Q): N 119.710 119.710 121.236 -1.526 RESID 6 (Q): HA 4.150 4.150 4.313 -0.163 RESID 6 (Q): CA 56.630 56.630 56.121 0.509 RESID 6 (Q): CB 29.330 29.330 28.069 1.261 RESID 6 (Q): H 8.430 8.430 7.966 0.464 RESID 7 (E): N 122.110 122.110 124.059 -1.949 RESID 7 (E): HA 4.180 4.180 4.140 0.040 RESID 7 (E): CA 56.130 56.130 55.845 0.285 RESID 7 (E): CB 30.530 30.530 29.951 0.579 RESID 7 (E): H 7.940 7.940 8.125 -0.185 RESID 8 (R): N 123.410 123.410 115.370 8.040 RESID 8 (R): HA 4.410 4.410 3.778 0.632 RESID 8 (R): CA 54.130 54.130 55.935 -1.805 RESID 8 (R): CB 29.330 29.330 27.905 1.425 RESID 8 (R): H 7.670 7.670 7.983 -0.313 RESID 9 (P): HA 4.340 4.340 4.722 -0.382 RESID 9 (P): CA 63.530 63.530 63.254 0.276 RESID 9 (P): CB 32.630 32.630 32.437 0.193 RESID 10 (R): N 123.810 123.810 113.958 9.852 RESID 10 (R): HA 4.660 4.660 4.896 -0.236 RESID 10 (R): CA 56.830 56.830 55.072 1.758 RESID 10 (R): CB 32.530 32.530 32.933 -0.403 RESID 10 (R): H 8.700 8.700 8.286 0.414 RESID 11 (K): N 118.310 118.310 119.445 -1.135 RESID 11 (K): HA 5.050 5.050 4.896 0.154 RESID 11 (K): CA 53.230 53.230 53.970 -0.740 RESID 11 (K): CB 35.630 35.630 35.555 0.075 RESID 11 (K): H 7.810 7.810 7.485 0.325 RESID 12 (L): N 124.810 124.810 125.264 -0.454 RESID 12 (L): HA 4.150 4.150 4.259 -0.109 RESID 12 (L): CA 59.630 59.630 59.486 0.145 RESID 12 (L): CB 40.530 40.530 39.969 0.561 RESID 12 (L): H 10.210 10.210 9.322 0.888 RESID 13 (P): HA 4.170 4.170 4.167 0.003 RESID 13 (P): CA 67.330 67.330 65.897 1.433 RESID 13 (P): CB 30.530 30.530 31.009 -0.479 RESID 14 (Q): N 117.710 117.710 116.566 1.144 RESID 14 (Q): HA 4.160 4.160 4.181 -0.021 RESID 14 (Q): CA 59.130 59.130 58.846 0.284 RESID 14 (Q): CB 28.630 28.630 28.526 0.104 RESID 14 (Q): H 7.100 7.100 8.349 -1.249 RESID 15 (L): N 124.610 124.610 121.493 3.117 RESID 15 (L): HA 4.000 4.000 4.147 -0.147 RESID 15 (L): CA 58.630 58.630 57.596 1.034 RESID 15 (L): CB 42.030 42.030 41.893 0.137 RESID 15 (L): H 8.020 8.020 7.789 0.231 RESID 16 (C): N 117.210 117.210 117.388 -0.178 RESID 16 (C): HA 3.730 3.730 4.126 -0.396 RESID 16 (C): CA 64.830 64.830 62.534 2.296 RESID 16 (C): CB 26.230 26.230 25.955 0.275 RESID 16 (C): H 8.410 8.410 8.467 -0.057 RESID 17 (T): N 117.710 117.710 113.463 4.247 RESID 17 (T): HA 3.990 3.990 4.163 -0.173 RESID 17 (T): CA 66.830 66.830 65.914 0.916 RESID 17 (T): CB 68.830 68.830 68.328 0.502 RESID 17 (T): H 7.670 7.670 7.732 -0.062 RESID 18 (E): N 125.410 125.410 120.404 5.006 RESID 18 (E): HA 4.060 4.060 4.279 -0.219 RESID 18 (E): CA 59.830 59.830 58.834 0.996 RESID 18 (E): CB 29.630 29.630 29.181 0.449 RESID 18 (E): H 7.980 7.980 7.532 0.448 RESID 19 (L): N 118.810 118.810 118.943 -0.133 RESID 19 (L): HA 4.290 4.290 4.385 -0.095 RESID 19 (L): CA 54.930 54.930 54.766 0.164 RESID 19 (L): CB 42.230 42.230 42.939 -0.709 RESID 19 (L): H 7.990 7.990 7.658 0.332 RESID 20 (Q): N 118.310 118.310 115.566 2.744 RESID 20 (Q): HA 3.940 3.940 3.939 0.001 RESID 20 (Q): CA 56.630 56.630 57.116 -0.486 RESID 20 (Q): CB 26.130 26.130 26.274 -0.144 RESID 20 (Q): H 7.850 7.850 8.049 -0.199 RESID 21 (T): N 115.810 115.810 112.329 3.481 RESID 21 (T): HA 4.920 4.920 4.731 0.189 RESID 21 (T): CA 58.730 58.730 59.912 -1.182 RESID 21 (T): CB 70.330 70.330 70.174 0.156 RESID 21 (T): H 8.210 8.210 8.371 -0.161 RESID 22 (T): N 112.810 112.810 112.653 0.157 RESID 22 (T): HA 4.860 4.860 4.823 0.037 RESID 22 (T): CA 59.830 59.830 60.265 -0.435 RESID 22 (T): CB 74.030 74.030 70.710 3.320 RESID 22 (T): H 8.620 8.620 8.068 0.552 RESID 23 (I): N 124.310 124.310 118.252 6.058 RESID 23 (I): HA 3.660 3.660 3.881 -0.221 RESID 23 (I): CA 62.730 62.730 63.243 -0.513 RESID 23 (I): CB 38.230 38.230 37.819 0.411 RESID 23 (I): H 9.020 9.020 8.282 0.738 RESID 24 (H): N 119.210 119.210 113.678 5.532 RESID 24 (H): HA 4.380 4.380 4.589 -0.209 RESID 24 (H): CA 56.430 56.430 56.861 -0.431 RESID 24 (H): CB 30.730 30.730 29.917 0.813 RESID 24 (H): H 6.870 6.870 7.849 -0.979 RESID 25 (D): N 116.510 116.510 118.921 -2.411 RESID 25 (D): HA 4.750 4.750 4.655 0.095 RESID 25 (D): CA 54.430 54.430 54.353 0.077 RESID 25 (D): CB 44.330 44.330 42.451 1.879 RESID 25 (D): H 7.220 7.220 7.524 -0.304 RESID 26 (I): N 123.310 123.310 122.213 1.097 RESID 26 (I): HA 3.900 3.900 3.990 -0.090 RESID 26 (I): CA 63.130 63.130 62.536 0.594 RESID 26 (I): CB 37.930 37.930 38.409 -0.479 RESID 26 (I): H 7.690 7.690 7.756 -0.066 RESID 27 (I): N 130.910 130.910 130.123 0.787 RESID 27 (I): HA 4.360 4.360 4.232 0.128 RESID 27 (I): CA 58.830 58.830 59.638 -0.808 RESID 27 (I): CB 37.730 37.730 37.188 0.542 RESID 27 (I): H 8.230 8.230 8.351 -0.121 RESID 28 (L): N 129.310 129.310 129.204 0.106 RESID 28 (L): HA 4.650 4.650 4.709 -0.059 RESID 28 (L): CA 52.530 52.530 53.141 -0.611 RESID 28 (L): CB 48.330 48.330 46.288 2.042 RESID 28 (L): H 8.450 8.450 8.564 -0.114 RESID 29 (E): N 121.810 121.810 118.281 3.529 RESID 29 (E): HA 4.660 4.660 5.041 -0.381 RESID 29 (E): CA 53.730 53.730 53.652 0.078 RESID 29 (E): CB 32.930 32.930 32.718 0.212 RESID 29 (E): H 8.820 8.820 8.606 0.214 RESID 30 (C): N 125.510 125.510 120.714 4.796 RESID 30 (C): HA 4.030 4.030 5.101 -1.071 RESID 30 (C): CA 58.230 58.230 59.182 -0.952 RESID 30 (C): CB 31.830 31.830 28.362 3.468 RESID 30 (C): H 8.240 8.240 8.619 -0.379 RESID 31 (V): N 132.310 132.310 127.409 4.901 RESID 31 (V): HA 3.080 3.080 3.062 0.018 RESID 31 (V): CA 64.330 64.330 64.717 -0.387 RESID 31 (V): CB 31.630 31.630 31.655 -0.025 RESID 31 (V): H 8.880 8.880 8.438 0.442 RESID 32 (Y): N 124.210 124.210 115.574 8.636 RESID 32 (Y): HA 4.450 4.450 4.635 -0.185 RESID 32 (Y): CA 61.030 61.030 59.117 1.913 RESID 32 (Y): CB 40.030 40.030 39.643 0.387 RESID 32 (Y): H 8.620 8.620 7.540 1.080 RESID 33 (C): N 119.810 119.810 117.539 2.271 RESID 33 (C): HA 4.800 4.800 4.519 0.281 RESID 33 (C): CA 59.330 59.330 59.362 -0.032 RESID 33 (C): CB 32.230 32.230 27.644 4.586 RESID 33 (C): H 8.090 8.090 7.932 0.158 RESID 34 (K): N 119.810 119.810 115.803 4.007 RESID 34 (K): HA 4.160 4.160 4.105 0.055 RESID 34 (K): CA 57.830 57.830 56.983 0.847 RESID 34 (K): CB 29.230 29.230 30.807 -1.577 RESID 34 (K): H 7.870 7.870 7.580 0.290 RESID 35 (Q): N 120.610 120.610 117.688 2.922 RESID 35 (Q): HA 4.370 4.370 4.376 -0.006 RESID 35 (Q): CA 55.430 55.430 55.744 -0.314 RESID 35 (Q): CB 29.730 29.730 30.057 -0.327 RESID 35 (Q): H 8.250 8.250 7.959 0.291 RESID 36 (Q): N 123.610 123.610 124.369 -0.759 RESID 36 (Q): HA 4.360 4.360 4.206 0.154 RESID 36 (Q): CA 56.830 56.830 56.591 0.239 RESID 36 (Q): CB 29.430 29.430 28.903 0.527 RESID 36 (Q): H 8.630 8.630 8.653 -0.023 RESID 37 (L): N 131.410 131.410 128.367 3.043 RESID 37 (L): HA 4.100 4.100 4.342 -0.242 RESID 37 (L): CA 57.230 57.230 54.580 2.650 RESID 37 (L): CB 42.130 42.130 42.389 -0.259 RESID 37 (L): H 8.830 8.830 8.595 0.235 RESID 38 (L): N 126.410 126.410 124.393 2.017 RESID 38 (L): HA 4.290 4.290 4.226 0.064 RESID 38 (L): CA 54.330 54.330 54.745 -0.415 RESID 38 (L): CB 42.930 42.930 42.647 0.283 RESID 38 (L): H 9.780 9.780 8.369 1.411 RESID 39 (R): N 126.610 126.610 121.856 4.754 RESID 39 (R): HA 3.450 3.450 3.770 -0.320 RESID 39 (R): CA 57.930 57.930 59.524 -1.594 RESID 39 (R): CB 27.030 27.030 29.806 -2.776 RESID 39 (R): H 8.880 8.880 8.682 0.198 RESID 40 (R): N 116.410 116.410 118.321 -1.911 RESID 40 (R): HA 4.000 4.000 3.972 0.028 RESID 40 (R): CA 58.530 58.530 59.415 -0.885 RESID 40 (R): CB 32.830 32.830 29.798 3.032 RESID 40 (R): H 8.590 8.590 8.505 0.085 RESID 41 (E): N 117.710 117.710 118.302 -0.592 RESID 41 (E): HA 4.260 4.260 4.225 0.035 RESID 41 (E): CA 58.930 58.930 58.475 0.455 RESID 41 (E): CB 30.530 30.530 29.336 1.194 RESID 41 (E): H 6.800 6.800 7.745 -0.945 RESID 42 (V): N 124.710 124.710 120.290 4.420 RESID 42 (V): HA 3.180 3.180 3.735 -0.555 RESID 42 (V): CA 67.530 67.530 65.808 1.722 RESID 42 (V): CB 31.330 31.330 30.981 0.349 RESID 42 (V): H 7.760 7.760 8.006 -0.246 RESID 43 (Y): N 118.310 118.310 119.517 -1.207 RESID 43 (Y): HA 4.190 4.190 4.255 -0.065 RESID 43 (Y): CA 59.130 59.130 59.079 0.051 RESID 43 (Y): CB 38.730 38.730 37.172 1.558 RESID 43 (Y): H 7.600 7.600 8.205 -0.605 RESID 44 (D): N 120.910 120.910 119.965 0.945 RESID 44 (D): HA 4.710 4.710 4.379 0.331 RESID 44 (D): CA 58.030 58.030 57.847 0.183 RESID 44 (D): CB 40.830 40.830 40.831 -0.001 RESID 44 (D): H 8.660 8.660 7.644 1.016 RESID 45 (F): N 125.310 125.310 120.010 5.300 RESID 45 (F): HA 3.930 3.930 4.224 -0.294 RESID 45 (F): CA 62.630 62.630 61.085 1.545 RESID 45 (F): CB 39.030 39.030 39.349 -0.319 RESID 45 (F): H 8.250 8.250 7.761 0.489 RESID 46 (A): N 119.710 119.710 120.758 -1.048 RESID 46 (A): HA 4.500 4.500 4.281 0.219 RESID 46 (A): CA 54.130 54.130 53.792 0.338 RESID 46 (A): CB 18.730 18.730 18.487 0.243 RESID 46 (A): H 7.790 7.790 7.778 0.012 RESID 47 (F): N 123.210 123.210 118.750 4.460 RESID 47 (F): HA 4.550 4.550 4.268 0.282 RESID 47 (F): CA 60.530 60.530 60.187 0.343 RESID 47 (F): CB 39.030 39.030 39.624 -0.594 RESID 47 (F): H 9.040 9.040 8.144 0.896 RESID 48 (R): N 119.810 119.810 117.617 2.193 RESID 48 (R): HA 4.050 4.050 4.407 -0.357 RESID 48 (R): CA 57.130 57.130 54.232 2.898 RESID 48 (R): CB 31.030 31.030 32.606 -1.577 RESID 48 (R): H 8.100 8.100 7.295 0.805 RESID 49 (D): N 120.910 120.910 120.741 0.169 RESID 49 (D): HA 4.450 4.450 4.646 -0.196 RESID 49 (D): CA 54.530 54.530 54.007 0.523 RESID 49 (D): CB 39.930 39.930 40.580 -0.650 RESID 49 (D): H 8.010 8.010 8.540 -0.530 RESID 50 (L): N 118.510 118.510 124.541 -6.031 RESID 50 (L): HA 4.170 4.170 4.638 -0.468 RESID 50 (L): CA 54.230 54.230 53.298 0.931 RESID 50 (L): CB 41.230 41.230 45.228 -3.998 RESID 50 (L): H 6.720 6.720 7.581 -0.861 RESID 51 (C): N 117.410 117.410 121.445 -4.035 RESID 51 (C): HA 4.910 4.910 5.256 -0.346 RESID 51 (C): CA 58.730 58.730 56.994 1.736 RESID 51 (C): CB 28.730 28.730 28.187 0.543 RESID 51 (C): H 8.030 8.030 8.337 -0.307 RESID 52 (I): N 125.110 125.110 124.140 0.970 RESID 52 (I): HA 3.990 3.990 4.100 -0.110 RESID 52 (I): CA 59.930 59.930 61.427 -1.497 RESID 52 (I): CB 37.730 37.730 38.212 -0.483 RESID 52 (I): H 8.450 8.450 8.034 0.416 RESID 53 (V): N 127.010 127.010 122.904 4.106 RESID 53 (V): HA 4.350 4.350 4.279 0.071 RESID 53 (V): CA 60.630 60.630 61.032 -0.402 RESID 53 (V): CB 34.230 34.230 32.078 2.152 RESID 53 (V): H 8.120 8.120 7.872 0.248 RESID 54 (Y): N 125.010 125.010 126.989 -1.979 RESID 54 (Y): HA 5.380 5.380 4.877 0.503 RESID 54 (Y): CA 57.430 57.430 57.165 0.265 RESID 54 (Y): CB 41.030 41.030 39.045 1.985 RESID 54 (Y): H 8.710 8.710 8.429 0.281 RESID 55 (R): N 123.810 123.810 125.138 -1.328 RESID 55 (R): HA 4.630 4.630 4.552 0.078 RESID 55 (R): CA 55.330 55.330 55.241 0.089 RESID 55 (R): CB 32.830 32.830 31.616 1.214 RESID 55 (R): H 8.860 8.860 8.209 0.651 RESID 56 (D): N 129.110 129.110 125.413 3.697 RESID 56 (D): HA 4.300 4.300 4.297 0.003 RESID 56 (D): CA 55.730 55.730 56.950 -1.220 RESID 56 (D): CB 40.130 40.130 40.351 -0.221 RESID 56 (D): H 9.630 9.630 9.329 0.301 RESID 57 (G): N 104.510 104.510 104.605 -0.095 RESID 57 (G): CA 45.630 45.630 45.241 0.389 RESID 57 (G): H 8.710 8.710 8.416 0.294 RESID 58 (N): N 122.110 122.110 119.384 2.726 RESID 58 (N): HA 5.380 5.380 5.247 0.133 RESID 58 (N): CA 50.330 50.330 49.569 0.761 RESID 58 (N): CB 40.430 40.430 41.065 -0.635 RESID 58 (N): H 8.130 8.130 7.934 0.196 RESID 59 (P): HA 3.770 3.770 4.169 -0.399 RESID 59 (P): CA 62.030 62.030 62.936 -0.906 RESID 59 (P): CB 33.430 33.430 31.344 2.086 RESID 60 (Y): N 119.910 119.910 123.700 -3.790 RESID 60 (Y): HA 4.350 4.350 4.869 -0.519 RESID 60 (Y): CA 58.130 58.130 56.136 1.994 RESID 60 (Y): CB 43.430 43.430 42.019 1.411 RESID 60 (Y): H 8.580 8.580 7.444 1.136 RESID 61 (A): N 123.710 123.710 121.707 2.003 RESID 61 (A): HA 4.380 4.380 4.488 -0.108 RESID 61 (A): CA 49.330 49.330 49.786 -0.456 RESID 61 (A): CB 20.230 20.230 21.383 -1.153 RESID 61 (A): H 7.980 7.980 8.698 -0.718 RESID 62 (V): N 120.610 120.610 119.982 0.628 RESID 62 (V): HA 5.480 5.480 4.203 1.277 RESID 62 (V): CA 61.330 61.330 61.755 -0.425 RESID 62 (V): CB 36.230 36.230 32.212 4.018 RESID 62 (V): H 6.330 6.330 8.456 -2.126 RESID 63 (C): N 130.310 130.310 124.148 6.162 RESID 63 (C): HA 4.560 4.560 4.458 0.102 RESID 63 (C): CA 58.430 58.430 57.857 0.573 RESID 63 (C): CB 31.030 31.030 29.206 1.824 RESID 63 (C): H 9.420 9.420 8.595 0.825 RESID 64 (D): N 121.110 121.110 120.396 0.714 RESID 64 (D): HA 4.410 4.410 4.183 0.227 RESID 64 (D): CA 58.430 58.430 57.653 0.777 RESID 64 (D): CB 42.530 42.530 40.893 1.637 RESID 64 (D): H 9.040 9.040 9.025 0.015 RESID 65 (K): N 121.910 121.910 119.280 2.630 RESID 65 (K): HA 3.990 3.990 3.635 0.355 RESID 65 (K): CA 60.130 60.130 58.538 1.592 RESID 65 (K): CB 32.830 32.830 32.127 0.703 RESID 65 (K): H 8.330 8.330 8.011 0.319 RESID 66 (C): N 125.510 125.510 119.235 6.275 RESID 66 (C): HA 4.110 4.110 4.347 -0.237 RESID 66 (C): CA 63.730 63.730 62.894 0.836 RESID 66 (C): CB 30.630 30.630 26.041 4.589 RESID 66 (C): H 8.690 8.690 7.634 1.056 RESID 67 (L): N 125.110 125.110 120.562 4.548 RESID 67 (L): HA 4.030 4.030 4.039 -0.009 RESID 67 (L): CA 58.630 58.630 58.228 0.402 RESID 67 (L): CB 42.230 42.230 41.918 0.312 RESID 67 (L): H 8.460 8.460 8.642 -0.182 RESID 68 (K): N 119.210 119.210 118.857 0.353 RESID 68 (K): HA 3.980 3.980 4.156 -0.176 RESID 68 (K): CA 59.030 59.030 58.395 0.635 RESID 68 (K): CB 32.230 32.230 32.935 -0.705 RESID 68 (K): H 7.830 7.830 7.467 0.363 RESID 69 (F): N 121.710 121.710 117.790 3.920 RESID 69 (F): HA 4.270 4.270 4.297 -0.027 RESID 69 (F): CA 60.130 60.130 59.562 0.568 RESID 69 (F): CB 39.430 39.430 38.542 0.888 RESID 69 (F): H 7.810 7.810 7.688 0.122 N HA C CA CB H RESID 3 (Q): 4.924 -0.500 ----- 2.044 -1.649 -0.292 RESID 4 (D): 5.129 0.078 ----- -0.327 0.458 -0.162 RESID 5 (P): ----- -0.427 ----- 1.257 0.438 ----- RESID 6 (Q): -1.526 -0.163 ----- 0.509 1.261 0.464 RESID 7 (E): -1.949 0.040 ----- 0.285 0.579 -0.185 RESID 8 (R): 8.040 0.632 ----- -1.805 1.425 -0.313 RESID 9 (P): ----- -0.382 ----- 0.276 0.193 ----- RESID 10 (R): 9.852 -0.236 ----- 1.758 -0.403 0.414 RESID 11 (K): -1.135 0.154 ----- -0.740 0.075 0.325 RESID 12 (L): -0.454 -0.109 ----- 0.145 0.561 0.888 RESID 13 (P): ----- 0.003 ----- 1.433 -0.479 ----- RESID 14 (Q): 1.144 -0.021 ----- 0.284 0.104 -1.249 RESID 15 (L): 3.117 -0.147 ----- 1.034 0.137 0.231 RESID 16 (C): -0.178 -0.396 ----- 2.296 0.275 -0.057 RESID 17 (T): 4.247 -0.173 ----- 0.916 0.502 -0.062 RESID 18 (E): 5.006 -0.219 ----- 0.996 0.449 0.448 RESID 19 (L): -0.133 -0.095 ----- 0.164 -0.709 0.332 RESID 20 (Q): 2.744 0.001 ----- -0.486 -0.144 -0.199 RESID 21 (T): 3.481 0.189 ----- -1.182 0.156 -0.161 RESID 22 (T): 0.157 0.037 ----- -0.435 3.320 0.552 RESID 23 (I): 6.058 -0.221 ----- -0.513 0.411 0.738 RESID 24 (H): 5.532 -0.209 ----- -0.431 0.813 -0.979 RESID 25 (D): -2.411 0.095 ----- 0.077 1.879 -0.304 RESID 26 (I): 1.097 -0.090 ----- 0.594 -0.479 -0.066 RESID 27 (I): 0.787 0.128 ----- -0.808 0.542 -0.121 RESID 28 (L): 0.106 -0.059 ----- -0.611 2.042 -0.114 RESID 29 (E): 3.529 -0.381 ----- 0.078 0.212 0.214 RESID 30 (C): 4.796 -1.071 ----- -0.952 3.468 -0.379 RESID 31 (V): 4.901 0.018 ----- -0.387 -0.025 0.442 RESID 32 (Y): 8.636 -0.185 ----- 1.913 0.387 1.080 RESID 33 (C): 2.271 0.281 ----- -0.032 4.586 0.158 RESID 34 (K): 4.007 0.055 ----- 0.847 -1.577 0.290 RESID 35 (Q): 2.922 -0.006 ----- -0.314 -0.327 0.291 RESID 36 (Q): -0.759 0.154 ----- 0.239 0.527 -0.023 RESID 37 (L): 3.043 -0.242 ----- 2.650 -0.259 0.235 RESID 38 (L): 2.017 0.064 ----- -0.415 0.283 1.411 RESID 39 (R): 4.754 -0.320 ----- -1.594 -2.776 0.198 RESID 40 (R): -1.911 0.028 ----- -0.885 3.032 0.085 RESID 41 (E): -0.592 0.035 ----- 0.455 1.194 -0.945 RESID 42 (V): 4.420 -0.555 ----- 1.722 0.349 -0.246 RESID 43 (Y): -1.207 -0.065 ----- 0.051 1.558 -0.605 RESID 44 (D): 0.945 0.331 ----- 0.183 -0.001 1.016 RESID 45 (F): 5.300 -0.294 ----- 1.545 -0.319 0.489 RESID 46 (A): -1.048 0.219 ----- 0.338 0.243 0.012 RESID 47 (F): 4.460 0.282 ----- 0.343 -0.594 0.896 RESID 48 (R): 2.193 -0.357 ----- 2.898 -1.577 0.805 RESID 49 (D): 0.169 -0.196 ----- 0.523 -0.650 -0.530 RESID 50 (L): -6.031 -0.468 ----- 0.931 -3.998 -0.861 RESID 51 (C): -4.035 -0.346 ----- 1.736 0.543 -0.307 RESID 52 (I): 0.970 -0.110 ----- -1.497 -0.483 0.416 RESID 53 (V): 4.106 0.071 ----- -0.402 2.152 0.248 RESID 54 (Y): -1.979 0.503 ----- 0.265 1.985 0.281 RESID 55 (R): -1.328 0.078 ----- 0.089 1.214 0.651 RESID 56 (D): 3.697 0.003 ----- -1.220 -0.221 0.301 RESID 57 (G): -0.095 ----- ----- 0.389 ----- 0.294 RESID 58 (N): 2.726 0.133 ----- 0.761 -0.635 0.196 RESID 59 (P): ----- -0.399 ----- -0.906 2.086 ----- RESID 60 (Y): -3.790 -0.519 ----- 1.994 1.411 1.136 RESID 61 (A): 2.003 -0.108 ----- -0.456 -1.153 -0.718 RESID 62 (V): 0.628 1.277 ----- -0.425 4.018 -2.126 RESID 63 (C): 6.162 0.102 ----- 0.573 1.824 0.825 RESID 64 (D): 0.714 0.227 ----- 0.777 1.637 0.015 RESID 65 (K): 2.630 0.355 ----- 1.592 0.703 0.319 RESID 66 (C): 6.275 -0.237 ----- 0.836 4.589 1.056 RESID 67 (L): 4.548 -0.009 ----- 0.402 0.312 -0.182 RESID 68 (K): 0.353 -0.176 ----- 0.635 -0.705 0.363 RESID 69 (F): 3.920 -0.027 ----- 0.568 0.888 0.122 DATA CS_STAT_INFO N RMS: 3.721 ppm Count: 64 Average Difference: -1.990 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 69 Average Difference: 0.060 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 68 Average Difference: -0.323 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 67 Average Difference: -0.516 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 64 Average Difference: -0.109 +/- 0.605 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.574 -1.264 RESID 2 (F): HA 4.620 4.620 4.624 -0.004 RESID 2 (F): CA 57.330 57.330 58.481 -1.151 RESID 2 (F): CB 39.430 39.430 40.258 -0.828 RESID 2 (F): H 8.370 8.370 8.374 -0.004 RESID 3 (Q): N 123.510 123.510 123.128 0.382 RESID 3 (Q): HA 4.190 4.190 4.461 -0.271 RESID 3 (Q): CA 56.030 56.030 54.653 1.377 RESID 3 (Q): CB 29.930 29.930 29.801 0.129 RESID 3 (Q): H 8.250 8.250 7.810 0.440 RESID 4 (D): N 125.010 125.010 117.269 7.741 RESID 4 (D): HA 4.840 4.840 4.989 -0.149 RESID 4 (D): CA 52.030 52.030 51.897 0.133 RESID 4 (D): CB 41.730 41.730 42.629 -0.899 RESID 4 (D): H 8.410 8.410 8.247 0.163 RESID 5 (P): HA 4.120 4.120 4.725 -0.605 RESID 5 (P): CA 64.130 64.130 63.425 0.704 RESID 5 (P): CB 32.330 32.330 32.419 -0.089 RESID 6 (Q): N 119.710 119.710 116.267 3.443 RESID 6 (Q): HA 4.150 4.150 4.092 0.058 RESID 6 (Q): CA 56.630 56.630 56.984 -0.354 RESID 6 (Q): CB 29.330 29.330 27.653 1.677 RESID 6 (Q): H 8.430 8.430 8.561 -0.131 RESID 7 (E): N 122.110 122.110 117.434 4.676 RESID 7 (E): HA 4.180 4.180 3.756 0.424 RESID 7 (E): CA 56.130 56.130 58.350 -2.220 RESID 7 (E): CB 30.530 30.530 29.392 1.138 RESID 7 (E): H 7.940 7.940 8.656 -0.716 RESID 8 (R): N 123.410 123.410 117.575 5.835 RESID 8 (R): HA 4.410 4.410 4.115 0.295 RESID 8 (R): CA 54.130 54.130 55.895 -1.766 RESID 8 (R): CB 29.330 29.330 29.441 -0.111 RESID 8 (R): H 7.670 7.670 8.123 -0.453 RESID 9 (P): HA 4.340 4.340 4.497 -0.157 RESID 9 (P): CA 63.530 63.530 62.266 1.264 RESID 9 (P): CB 32.630 32.630 32.981 -0.351 RESID 10 (R): N 123.810 123.810 121.704 2.106 RESID 10 (R): HA 4.660 4.660 4.551 0.109 RESID 10 (R): CA 56.830 56.830 55.865 0.965 RESID 10 (R): CB 32.530 32.530 30.395 2.135 RESID 10 (R): H 8.700 8.700 8.651 0.049 RESID 11 (K): N 118.310 118.310 118.020 0.290 RESID 11 (K): HA 5.050 5.050 4.728 0.322 RESID 11 (K): CA 53.230 53.230 54.145 -0.915 RESID 11 (K): CB 35.630 35.630 34.797 0.833 RESID 11 (K): H 7.810 7.810 7.371 0.439 RESID 12 (L): N 124.810 124.810 126.894 -2.084 RESID 12 (L): HA 4.150 4.150 4.170 -0.020 RESID 12 (L): CA 59.630 59.630 59.615 0.015 RESID 12 (L): CB 40.530 40.530 39.971 0.559 RESID 12 (L): H 10.210 10.210 9.370 0.840 RESID 13 (P): HA 4.170 4.170 4.122 0.048 RESID 13 (P): CA 67.330 67.330 65.783 1.547 RESID 13 (P): CB 30.530 30.530 31.063 -0.533 RESID 14 (Q): N 117.710 117.710 115.568 2.142 RESID 14 (Q): HA 4.160 4.160 4.190 -0.030 RESID 14 (Q): CA 59.130 59.130 57.480 1.650 RESID 14 (Q): CB 28.630 28.630 28.860 -0.230 RESID 14 (Q): H 7.100 7.100 7.731 -0.631 RESID 15 (L): N 124.610 124.610 121.943 2.667 RESID 15 (L): HA 4.000 4.000 4.179 -0.179 RESID 15 (L): CA 58.630 58.630 57.510 1.120 RESID 15 (L): CB 42.030 42.030 41.719 0.311 RESID 15 (L): H 8.020 8.020 7.748 0.272 RESID 16 (C): N 117.210 117.210 116.737 0.473 RESID 16 (C): HA 3.730 3.730 4.140 -0.410 RESID 16 (C): CA 64.830 64.830 62.059 2.772 RESID 16 (C): CB 26.230 26.230 25.665 0.565 RESID 16 (C): H 8.410 8.410 7.937 0.473 RESID 17 (T): N 117.710 117.710 114.437 3.273 RESID 17 (T): HA 3.990 3.990 4.062 -0.072 RESID 17 (T): CA 66.830 66.830 66.302 0.528 RESID 17 (T): CB 68.830 68.830 68.522 0.308 RESID 17 (T): H 7.670 7.670 7.625 0.045 RESID 18 (E): N 125.410 125.410 120.547 4.863 RESID 18 (E): HA 4.060 4.060 4.248 -0.188 RESID 18 (E): CA 59.830 59.830 58.378 1.452 RESID 18 (E): CB 29.630 29.630 29.347 0.283 RESID 18 (E): H 7.980 7.980 7.659 0.321 RESID 19 (L): N 118.810 118.810 118.389 0.421 RESID 19 (L): HA 4.290 4.290 4.365 -0.075 RESID 19 (L): CA 54.930 54.930 54.823 0.107 RESID 19 (L): CB 42.230 42.230 42.334 -0.104 RESID 19 (L): H 7.990 7.990 7.496 0.494 RESID 20 (Q): N 118.310 118.310 117.258 1.052 RESID 20 (Q): HA 3.940 3.940 3.949 -0.009 RESID 20 (Q): CA 56.630 56.630 57.116 -0.486 RESID 20 (Q): CB 26.130 26.130 26.436 -0.307 RESID 20 (Q): H 7.850 7.850 7.650 0.200 RESID 21 (T): N 115.810 115.810 113.069 2.741 RESID 21 (T): HA 4.920 4.920 4.700 0.220 RESID 21 (T): CA 58.730 58.730 61.169 -2.439 RESID 21 (T): CB 70.330 70.330 70.255 0.075 RESID 21 (T): H 8.210 8.210 8.388 -0.178 RESID 22 (T): N 112.810 112.810 113.046 -0.236 RESID 22 (T): HA 4.860 4.860 4.803 0.057 RESID 22 (T): CA 59.830 59.830 60.450 -0.619 RESID 22 (T): CB 74.030 74.030 70.348 3.682 RESID 22 (T): H 8.620 8.620 8.099 0.521 RESID 23 (I): N 124.310 124.310 118.743 5.567 RESID 23 (I): HA 3.660 3.660 3.827 -0.167 RESID 23 (I): CA 62.730 62.730 63.446 -0.716 RESID 23 (I): CB 38.230 38.230 37.794 0.436 RESID 23 (I): H 9.020 9.020 8.256 0.764 RESID 24 (H): N 119.210 119.210 113.161 6.049 RESID 24 (H): HA 4.380 4.380 4.666 -0.286 RESID 24 (H): CA 56.430 56.430 56.380 0.050 RESID 24 (H): CB 30.730 30.730 29.441 1.289 RESID 24 (H): H 6.870 6.870 7.715 -0.845 RESID 25 (D): N 116.510 116.510 118.386 -1.876 RESID 25 (D): HA 4.750 4.750 4.732 0.018 RESID 25 (D): CA 54.430 54.430 54.211 0.219 RESID 25 (D): CB 44.330 44.330 43.352 0.978 RESID 25 (D): H 7.220 7.220 7.698 -0.478 RESID 26 (I): N 123.310 123.310 122.927 0.383 RESID 26 (I): HA 3.900 3.900 3.948 -0.048 RESID 26 (I): CA 63.130 63.130 62.587 0.543 RESID 26 (I): CB 37.930 37.930 38.413 -0.483 RESID 26 (I): H 7.690 7.690 7.841 -0.151 RESID 27 (I): N 130.910 130.910 129.323 1.587 RESID 27 (I): HA 4.360 4.360 4.235 0.125 RESID 27 (I): CA 58.830 58.830 59.327 -0.497 RESID 27 (I): CB 37.730 37.730 37.703 0.027 RESID 27 (I): H 8.230 8.230 8.167 0.063 RESID 28 (L): N 129.310 129.310 128.329 0.981 RESID 28 (L): HA 4.650 4.650 4.566 0.084 RESID 28 (L): CA 52.530 52.530 53.554 -1.024 RESID 28 (L): CB 48.330 48.330 46.021 2.309 RESID 28 (L): H 8.450 8.450 8.532 -0.082 RESID 29 (E): N 121.810 121.810 119.905 1.905 RESID 29 (E): HA 4.660 4.660 4.880 -0.220 RESID 29 (E): CA 53.730 53.730 54.538 -0.808 RESID 29 (E): CB 32.930 32.930 32.086 0.844 RESID 29 (E): H 8.820 8.820 8.544 0.276 RESID 30 (C): N 125.510 125.510 122.230 3.280 RESID 30 (C): HA 4.030 4.030 5.021 -0.991 RESID 30 (C): CA 58.230 58.230 59.797 -1.567 RESID 30 (C): CB 31.830 31.830 27.961 3.869 RESID 30 (C): H 8.240 8.240 8.593 -0.353 RESID 31 (V): N 132.310 132.310 127.444 4.866 RESID 31 (V): HA 3.080 3.080 3.295 -0.215 RESID 31 (V): CA 64.330 64.330 65.301 -0.971 RESID 31 (V): CB 31.630 31.630 32.034 -0.404 RESID 31 (V): H 8.880 8.880 8.663 0.217 RESID 32 (Y): N 124.210 124.210 116.827 7.383 RESID 32 (Y): HA 4.450 4.450 4.539 -0.089 RESID 32 (Y): CA 61.030 61.030 60.823 0.207 RESID 32 (Y): CB 40.030 40.030 38.290 1.740 RESID 32 (Y): H 8.620 8.620 7.498 1.122 RESID 33 (C): N 119.810 119.810 116.047 3.763 RESID 33 (C): HA 4.800 4.800 4.364 0.436 RESID 33 (C): CA 59.330 59.330 59.441 -0.110 RESID 33 (C): CB 32.230 32.230 27.049 5.181 RESID 33 (C): H 8.090 8.090 7.738 0.352 RESID 34 (K): N 119.810 119.810 116.395 3.415 RESID 34 (K): HA 4.160 4.160 4.176 -0.016 RESID 34 (K): CA 57.830 57.830 57.019 0.811 RESID 34 (K): CB 29.230 29.230 30.464 -1.234 RESID 34 (K): H 7.870 7.870 7.825 0.045 RESID 35 (Q): N 120.610 120.610 117.354 3.256 RESID 35 (Q): HA 4.370 4.370 4.514 -0.144 RESID 35 (Q): CA 55.430 55.430 54.599 0.831 RESID 35 (Q): CB 29.730 29.730 30.110 -0.380 RESID 35 (Q): H 8.250 8.250 7.934 0.316 RESID 36 (Q): N 123.610 123.610 124.159 -0.549 RESID 36 (Q): HA 4.360 4.360 4.331 0.029 RESID 36 (Q): CA 56.830 56.830 56.654 0.177 RESID 36 (Q): CB 29.430 29.430 28.926 0.504 RESID 36 (Q): H 8.630 8.630 8.576 0.054 RESID 37 (L): N 131.410 131.410 126.940 4.470 RESID 37 (L): HA 4.100 4.100 4.281 -0.181 RESID 37 (L): CA 57.230 57.230 55.091 2.139 RESID 37 (L): CB 42.130 42.130 42.719 -0.589 RESID 37 (L): H 8.830 8.830 8.354 0.476 RESID 38 (L): N 126.410 126.410 121.319 5.091 RESID 38 (L): HA 4.290 4.290 4.506 -0.216 RESID 38 (L): CA 54.330 54.330 54.012 0.318 RESID 38 (L): CB 42.930 42.930 43.029 -0.099 RESID 38 (L): H 9.780 9.780 8.041 1.739 RESID 39 (R): N 126.610 126.610 120.423 6.187 RESID 39 (R): HA 3.450 3.450 3.853 -0.403 RESID 39 (R): CA 57.930 57.930 58.955 -1.025 RESID 39 (R): CB 27.030 27.030 29.674 -2.643 RESID 39 (R): H 8.880 8.880 8.674 0.206 RESID 40 (R): N 116.410 116.410 120.197 -3.787 RESID 40 (R): HA 4.000 4.000 3.987 0.013 RESID 40 (R): CA 58.530 58.530 59.670 -1.140 RESID 40 (R): CB 32.830 32.830 29.630 3.200 RESID 40 (R): H 8.590 8.590 8.578 0.012 RESID 41 (E): N 117.710 117.710 119.146 -1.436 RESID 41 (E): HA 4.260 4.260 4.189 0.071 RESID 41 (E): CA 58.930 58.930 58.999 -0.069 RESID 41 (E): CB 30.530 30.530 28.724 1.806 RESID 41 (E): H 6.800 6.800 7.955 -1.155 RESID 42 (V): N 124.710 124.710 121.269 3.441 RESID 42 (V): HA 3.180 3.180 3.714 -0.534 RESID 42 (V): CA 67.530 67.530 66.478 1.052 RESID 42 (V): CB 31.330 31.330 30.880 0.450 RESID 42 (V): H 7.760 7.760 7.999 -0.239 RESID 43 (Y): N 118.310 118.310 119.487 -1.177 RESID 43 (Y): HA 4.190 4.190 4.266 -0.076 RESID 43 (Y): CA 59.130 59.130 58.905 0.225 RESID 43 (Y): CB 38.730 38.730 37.264 1.466 RESID 43 (Y): H 7.600 7.600 8.267 -0.667 RESID 44 (D): N 120.910 120.910 119.696 1.214 RESID 44 (D): HA 4.710 4.710 4.430 0.280 RESID 44 (D): CA 58.030 58.030 57.097 0.933 RESID 44 (D): CB 40.830 40.830 40.841 -0.011 RESID 44 (D): H 8.660 8.660 7.891 0.769 RESID 45 (F): N 125.310 125.310 120.113 5.197 RESID 45 (F): HA 3.930 3.930 4.275 -0.345 RESID 45 (F): CA 62.630 62.630 61.419 1.210 RESID 45 (F): CB 39.030 39.030 39.562 -0.533 RESID 45 (F): H 8.250 8.250 8.204 0.046 RESID 46 (A): N 119.710 119.710 120.060 -0.350 RESID 46 (A): HA 4.500 4.500 4.286 0.214 RESID 46 (A): CA 54.130 54.130 53.577 0.553 RESID 46 (A): CB 18.730 18.730 18.491 0.239 RESID 46 (A): H 7.790 7.790 7.980 -0.190 RESID 47 (F): N 123.210 123.210 119.768 3.442 RESID 47 (F): HA 4.550 4.550 4.293 0.257 RESID 47 (F): CA 60.530 60.530 60.312 0.218 RESID 47 (F): CB 39.030 39.030 39.692 -0.662 RESID 47 (F): H 9.040 9.040 7.991 1.049 RESID 48 (R): N 119.810 119.810 117.938 1.872 RESID 48 (R): HA 4.050 4.050 4.366 -0.316 RESID 48 (R): CA 57.130 57.130 54.471 2.659 RESID 48 (R): CB 31.030 31.030 31.504 -0.474 RESID 48 (R): H 8.100 8.100 7.524 0.576 RESID 49 (D): N 120.910 120.910 120.788 0.122 RESID 49 (D): HA 4.450 4.450 4.644 -0.194 RESID 49 (D): CA 54.530 54.530 53.934 0.595 RESID 49 (D): CB 39.930 39.930 40.034 -0.104 RESID 49 (D): H 8.010 8.010 8.508 -0.498 RESID 50 (L): N 118.510 118.510 123.503 -4.993 RESID 50 (L): HA 4.170 4.170 4.555 -0.385 RESID 50 (L): CA 54.230 54.230 53.316 0.915 RESID 50 (L): CB 41.230 41.230 44.447 -3.217 RESID 50 (L): H 6.720 6.720 7.520 -0.800 RESID 51 (C): N 117.410 117.410 118.299 -0.889 RESID 51 (C): HA 4.910 4.910 5.343 -0.433 RESID 51 (C): CA 58.730 58.730 56.069 2.661 RESID 51 (C): CB 28.730 28.730 29.479 -0.749 RESID 51 (C): H 8.030 8.030 8.232 -0.202 RESID 52 (I): N 125.110 125.110 122.888 2.222 RESID 52 (I): HA 3.990 3.990 4.218 -0.228 RESID 52 (I): CA 59.930 59.930 61.580 -1.649 RESID 52 (I): CB 37.730 37.730 38.615 -0.885 RESID 52 (I): H 8.450 8.450 8.447 0.003 RESID 53 (V): N 127.010 127.010 127.175 -0.165 RESID 53 (V): HA 4.350 4.350 4.158 0.192 RESID 53 (V): CA 60.630 60.630 61.513 -0.883 RESID 53 (V): CB 34.230 34.230 31.451 2.779 RESID 53 (V): H 8.120 8.120 8.200 -0.080 RESID 54 (Y): N 125.010 125.010 128.891 -3.881 RESID 54 (Y): HA 5.380 5.380 5.050 0.330 RESID 54 (Y): CA 57.430 57.430 58.009 -0.579 RESID 54 (Y): CB 41.030 41.030 39.061 1.969 RESID 54 (Y): H 8.710 8.710 8.629 0.081 RESID 55 (R): N 123.810 123.810 125.624 -1.814 RESID 55 (R): HA 4.630 4.630 4.428 0.202 RESID 55 (R): CA 55.330 55.330 54.554 0.776 RESID 55 (R): CB 32.830 32.830 30.265 2.565 RESID 55 (R): H 8.860 8.860 8.912 -0.052 RESID 56 (D): N 129.110 129.110 126.580 2.530 RESID 56 (D): HA 4.300 4.300 4.394 -0.094 RESID 56 (D): CA 55.730 55.730 55.137 0.593 RESID 56 (D): CB 40.130 40.130 40.227 -0.097 RESID 56 (D): H 9.630 9.630 9.155 0.475 RESID 57 (G): N 104.510 104.510 102.686 1.824 RESID 57 (G): CA 45.630 45.630 45.116 0.514 RESID 57 (G): H 8.710 8.710 8.606 0.104 RESID 58 (N): N 122.110 122.110 120.689 1.421 RESID 58 (N): HA 5.380 5.380 5.151 0.229 RESID 58 (N): CA 50.330 50.330 50.775 -0.445 RESID 58 (N): CB 40.430 40.430 39.157 1.273 RESID 58 (N): H 8.130 8.130 7.863 0.267 RESID 59 (P): HA 3.770 3.770 3.326 0.444 RESID 59 (P): CA 62.030 62.030 62.594 -0.564 RESID 59 (P): CB 33.430 33.430 31.109 2.321 RESID 60 (Y): N 119.910 119.910 123.270 -3.360 RESID 60 (Y): HA 4.350 4.350 4.715 -0.365 RESID 60 (Y): CA 58.130 58.130 56.715 1.415 RESID 60 (Y): CB 43.430 43.430 42.883 0.547 RESID 60 (Y): H 8.580 8.580 8.132 0.448 RESID 61 (A): N 123.710 123.710 121.637 2.073 RESID 61 (A): HA 4.380 4.380 4.518 -0.138 RESID 61 (A): CA 49.330 49.330 49.839 -0.509 RESID 61 (A): CB 20.230 20.230 21.204 -0.974 RESID 61 (A): H 7.980 7.980 8.984 -1.004 RESID 62 (V): N 120.610 120.610 118.363 2.247 RESID 62 (V): HA 5.480 5.480 4.301 1.179 RESID 62 (V): CA 61.330 61.330 61.087 0.242 RESID 62 (V): CB 36.230 36.230 32.703 3.527 RESID 62 (V): H 6.330 6.330 8.259 -1.929 RESID 63 (C): N 130.310 130.310 124.077 6.233 RESID 63 (C): HA 4.560 4.560 4.606 -0.046 RESID 63 (C): CA 58.430 58.430 57.398 1.032 RESID 63 (C): CB 31.030 31.030 29.807 1.223 RESID 63 (C): H 9.420 9.420 8.523 0.897 RESID 64 (D): N 121.110 121.110 120.959 0.151 RESID 64 (D): HA 4.410 4.410 4.314 0.096 RESID 64 (D): CA 58.430 58.430 57.817 0.613 RESID 64 (D): CB 42.530 42.530 41.094 1.436 RESID 64 (D): H 9.040 9.040 9.117 -0.077 RESID 65 (K): N 121.910 121.910 118.622 3.288 RESID 65 (K): HA 3.990 3.990 4.268 -0.278 RESID 65 (K): CA 60.130 60.130 59.590 0.540 RESID 65 (K): CB 32.830 32.830 32.279 0.551 RESID 65 (K): H 8.330 8.330 8.075 0.255 RESID 66 (C): N 125.510 125.510 120.239 5.271 RESID 66 (C): HA 4.110 4.110 4.483 -0.373 RESID 66 (C): CA 63.730 63.730 62.506 1.224 RESID 66 (C): CB 30.630 30.630 25.998 4.632 RESID 66 (C): H 8.690 8.690 7.796 0.894 RESID 67 (L): N 125.110 125.110 120.675 4.435 RESID 67 (L): HA 4.030 4.030 4.142 -0.112 RESID 67 (L): CA 58.630 58.630 57.888 0.742 RESID 67 (L): CB 42.230 42.230 41.918 0.312 RESID 67 (L): H 8.460 8.460 8.544 -0.084 RESID 68 (K): N 119.210 119.210 117.409 1.801 RESID 68 (K): HA 3.980 3.980 4.196 -0.216 RESID 68 (K): CA 59.030 59.030 57.640 1.390 RESID 68 (K): CB 32.230 32.230 32.592 -0.362 RESID 68 (K): H 7.830 7.830 7.626 0.204 RESID 69 (F): N 121.710 121.710 118.575 3.135 RESID 69 (F): HA 4.270 4.270 4.208 0.062 RESID 69 (F): CA 60.130 60.130 60.555 -0.425 RESID 69 (F): CB 39.430 39.430 40.276 -0.846 RESID 69 (F): H 7.810 7.810 7.518 0.292 N HA C CA CB H RESID 3 (Q): 0.382 -0.271 ----- 1.377 0.129 0.440 RESID 4 (D): 7.741 -0.149 ----- 0.133 -0.899 0.163 RESID 5 (P): ----- -0.605 ----- 0.704 -0.089 ----- RESID 6 (Q): 3.443 0.058 ----- -0.354 1.677 -0.131 RESID 7 (E): 4.676 0.424 ----- -2.220 1.138 -0.716 RESID 8 (R): 5.835 0.295 ----- -1.766 -0.111 -0.453 RESID 9 (P): ----- -0.157 ----- 1.264 -0.351 ----- RESID 10 (R): 2.106 0.109 ----- 0.965 2.135 0.049 RESID 11 (K): 0.290 0.322 ----- -0.915 0.833 0.439 RESID 12 (L): -2.084 -0.020 ----- 0.015 0.559 0.840 RESID 13 (P): ----- 0.048 ----- 1.547 -0.533 ----- RESID 14 (Q): 2.142 -0.030 ----- 1.650 -0.230 -0.631 RESID 15 (L): 2.667 -0.179 ----- 1.120 0.311 0.272 RESID 16 (C): 0.473 -0.410 ----- 2.772 0.565 0.473 RESID 17 (T): 3.273 -0.072 ----- 0.528 0.308 0.045 RESID 18 (E): 4.863 -0.188 ----- 1.452 0.283 0.321 RESID 19 (L): 0.421 -0.075 ----- 0.107 -0.104 0.494 RESID 20 (Q): 1.052 -0.009 ----- -0.486 -0.307 0.200 RESID 21 (T): 2.741 0.220 ----- -2.439 0.075 -0.178 RESID 22 (T): -0.236 0.057 ----- -0.619 3.682 0.521 RESID 23 (I): 5.567 -0.167 ----- -0.716 0.436 0.764 RESID 24 (H): 6.049 -0.286 ----- 0.050 1.289 -0.845 RESID 25 (D): -1.876 0.018 ----- 0.219 0.978 -0.478 RESID 26 (I): 0.383 -0.048 ----- 0.543 -0.483 -0.151 RESID 27 (I): 1.587 0.125 ----- -0.497 0.027 0.063 RESID 28 (L): 0.981 0.084 ----- -1.024 2.309 -0.082 RESID 29 (E): 1.905 -0.220 ----- -0.808 0.844 0.276 RESID 30 (C): 3.280 -0.991 ----- -1.567 3.869 -0.353 RESID 31 (V): 4.866 -0.215 ----- -0.971 -0.404 0.217 RESID 32 (Y): 7.383 -0.089 ----- 0.207 1.740 1.122 RESID 33 (C): 3.763 0.436 ----- -0.110 5.181 0.352 RESID 34 (K): 3.415 -0.016 ----- 0.811 -1.234 0.045 RESID 35 (Q): 3.256 -0.144 ----- 0.831 -0.380 0.316 RESID 36 (Q): -0.549 0.029 ----- 0.177 0.504 0.054 RESID 37 (L): 4.470 -0.181 ----- 2.139 -0.589 0.476 RESID 38 (L): 5.091 -0.216 ----- 0.318 -0.099 1.739 RESID 39 (R): 6.187 -0.403 ----- -1.025 -2.643 0.206 RESID 40 (R): -3.787 0.013 ----- -1.140 3.200 0.012 RESID 41 (E): -1.436 0.071 ----- -0.069 1.806 -1.155 RESID 42 (V): 3.441 -0.534 ----- 1.052 0.450 -0.239 RESID 43 (Y): -1.177 -0.076 ----- 0.225 1.466 -0.667 RESID 44 (D): 1.214 0.280 ----- 0.933 -0.011 0.769 RESID 45 (F): 5.197 -0.345 ----- 1.210 -0.533 0.046 RESID 46 (A): -0.350 0.214 ----- 0.553 0.239 -0.190 RESID 47 (F): 3.442 0.257 ----- 0.218 -0.662 1.049 RESID 48 (R): 1.872 -0.316 ----- 2.659 -0.474 0.576 RESID 49 (D): 0.122 -0.194 ----- 0.595 -0.104 -0.498 RESID 50 (L): -4.993 -0.385 ----- 0.915 -3.217 -0.800 RESID 51 (C): -0.889 -0.433 ----- 2.661 -0.749 -0.202 RESID 52 (I): 2.222 -0.228 ----- -1.649 -0.885 0.003 RESID 53 (V): -0.165 0.192 ----- -0.883 2.779 -0.080 RESID 54 (Y): -3.881 0.330 ----- -0.579 1.969 0.081 RESID 55 (R): -1.814 0.202 ----- 0.776 2.565 -0.052 RESID 56 (D): 2.530 -0.094 ----- 0.593 -0.097 0.475 RESID 57 (G): 1.824 ----- ----- 0.514 ----- 0.104 RESID 58 (N): 1.421 0.229 ----- -0.445 1.273 0.267 RESID 59 (P): ----- 0.444 ----- -0.564 2.321 ----- RESID 60 (Y): -3.360 -0.365 ----- 1.415 0.547 0.448 RESID 61 (A): 2.073 -0.138 ----- -0.509 -0.974 -1.004 RESID 62 (V): 2.247 1.179 ----- 0.242 3.527 -1.929 RESID 63 (C): 6.233 -0.046 ----- 1.032 1.223 0.897 RESID 64 (D): 0.151 0.096 ----- 0.613 1.436 -0.077 RESID 65 (K): 3.288 -0.278 ----- 0.540 0.551 0.255 RESID 66 (C): 5.271 -0.373 ----- 1.224 4.632 0.894 RESID 67 (L): 4.435 -0.112 ----- 0.742 0.312 -0.084 RESID 68 (K): 1.801 -0.216 ----- 1.390 -0.362 0.204 RESID 69 (F): 3.135 0.062 ----- -0.425 -0.846 0.292 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 64 Average Difference: -1.943 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 69 Average Difference: 0.043 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 68 Average Difference: -0.237 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 67 Average Difference: -0.611 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 64 Average Difference: -0.082 +/- 0.581 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.622 -0.312 RESID 2 (F): HA 4.620 4.620 4.904 -0.284 RESID 2 (F): CA 57.330 57.330 58.619 -1.289 RESID 2 (F): CB 39.430 39.430 41.147 -1.717 RESID 2 (F): H 8.370 8.370 8.846 -0.476 RESID 3 (Q): N 123.510 123.510 122.641 0.869 RESID 3 (Q): HA 4.190 4.190 4.595 -0.405 RESID 3 (Q): CA 56.030 56.030 53.792 2.238 RESID 3 (Q): CB 29.930 29.930 30.363 -0.433 RESID 3 (Q): H 8.250 8.250 8.122 0.128 RESID 4 (D): N 125.010 125.010 120.484 4.526 RESID 4 (D): HA 4.840 4.840 4.486 0.354 RESID 4 (D): CA 52.030 52.030 54.007 -1.977 RESID 4 (D): CB 41.730 41.730 41.359 0.371 RESID 4 (D): H 8.410 8.410 8.448 -0.038 RESID 5 (P): HA 4.120 4.120 4.559 -0.439 RESID 5 (P): CA 64.130 64.130 62.988 1.142 RESID 5 (P): CB 32.330 32.330 32.216 0.114 RESID 6 (Q): N 119.710 119.710 119.750 -0.040 RESID 6 (Q): HA 4.150 4.150 4.223 -0.073 RESID 6 (Q): CA 56.630 56.630 56.385 0.245 RESID 6 (Q): CB 29.330 29.330 28.542 0.788 RESID 6 (Q): H 8.430 8.430 7.587 0.843 RESID 7 (E): N 122.110 122.110 124.044 -1.934 RESID 7 (E): HA 4.180 4.180 4.316 -0.136 RESID 7 (E): CA 56.130 56.130 55.514 0.616 RESID 7 (E): CB 30.530 30.530 30.791 -0.261 RESID 7 (E): H 7.940 7.940 9.055 -1.115 RESID 8 (R): N 123.410 123.410 116.635 6.775 RESID 8 (R): HA 4.410 4.410 4.091 0.319 RESID 8 (R): CA 54.130 54.130 55.681 -1.551 RESID 8 (R): CB 29.330 29.330 27.618 1.712 RESID 8 (R): H 7.670 7.670 8.811 -1.141 RESID 9 (P): HA 4.340 4.340 4.624 -0.284 RESID 9 (P): CA 63.530 63.530 61.937 1.593 RESID 9 (P): CB 32.630 32.630 32.615 0.015 RESID 10 (R): N 123.810 123.810 119.783 4.027 RESID 10 (R): HA 4.660 4.660 4.660 -0.000 RESID 10 (R): CA 56.830 56.830 56.351 0.479 RESID 10 (R): CB 32.530 32.530 30.645 1.885 RESID 10 (R): H 8.700 8.700 8.759 -0.059 RESID 11 (K): N 118.310 118.310 118.531 -0.221 RESID 11 (K): HA 5.050 5.050 4.692 0.358 RESID 11 (K): CA 53.230 53.230 53.968 -0.738 RESID 11 (K): CB 35.630 35.630 34.235 1.395 RESID 11 (K): H 7.810 7.810 7.564 0.246 RESID 12 (L): N 124.810 124.810 127.758 -2.948 RESID 12 (L): HA 4.150 4.150 4.234 -0.084 RESID 12 (L): CA 59.630 59.630 59.828 -0.198 RESID 12 (L): CB 40.530 40.530 39.898 0.632 RESID 12 (L): H 10.210 10.210 9.233 0.977 RESID 13 (P): HA 4.170 4.170 4.209 -0.039 RESID 13 (P): CA 67.330 67.330 65.819 1.511 RESID 13 (P): CB 30.530 30.530 31.179 -0.649 RESID 14 (Q): N 117.710 117.710 117.030 0.680 RESID 14 (Q): HA 4.160 4.160 4.209 -0.049 RESID 14 (Q): CA 59.130 59.130 58.792 0.338 RESID 14 (Q): CB 28.630 28.630 28.544 0.086 RESID 14 (Q): H 7.100 7.100 8.287 -1.187 RESID 15 (L): N 124.610 124.610 123.099 1.511 RESID 15 (L): HA 4.000 4.000 4.103 -0.103 RESID 15 (L): CA 58.630 58.630 57.837 0.793 RESID 15 (L): CB 42.030 42.030 41.733 0.296 RESID 15 (L): H 8.020 8.020 8.198 -0.178 RESID 16 (C): N 117.210 117.210 116.115 1.095 RESID 16 (C): HA 3.730 3.730 4.072 -0.342 RESID 16 (C): CA 64.830 64.830 63.578 1.252 RESID 16 (C): CB 26.230 26.230 26.055 0.175 RESID 16 (C): H 8.410 8.410 8.284 0.126 RESID 17 (T): N 117.710 117.710 115.984 1.726 RESID 17 (T): HA 3.990 3.990 4.088 -0.098 RESID 17 (T): CA 66.830 66.830 66.735 0.095 RESID 17 (T): CB 68.830 68.830 68.464 0.366 RESID 17 (T): H 7.670 7.670 7.642 0.028 RESID 18 (E): N 125.410 125.410 120.405 5.005 RESID 18 (E): HA 4.060 4.060 4.155 -0.095 RESID 18 (E): CA 59.830 59.830 58.636 1.194 RESID 18 (E): CB 29.630 29.630 29.638 -0.008 RESID 18 (E): H 7.980 7.980 7.619 0.361 RESID 19 (L): N 118.810 118.810 118.666 0.144 RESID 19 (L): HA 4.290 4.290 4.369 -0.079 RESID 19 (L): CA 54.930 54.930 55.845 -0.915 RESID 19 (L): CB 42.230 42.230 43.068 -0.838 RESID 19 (L): H 7.990 7.990 8.010 -0.020 RESID 20 (Q): N 118.310 118.310 116.664 1.646 RESID 20 (Q): HA 3.940 3.940 4.011 -0.071 RESID 20 (Q): CA 56.630 56.630 57.315 -0.685 RESID 20 (Q): CB 26.130 26.130 26.170 -0.040 RESID 20 (Q): H 7.850 7.850 7.736 0.114 RESID 21 (T): N 115.810 115.810 112.794 3.016 RESID 21 (T): HA 4.920 4.920 4.832 0.088 RESID 21 (T): CA 58.730 58.730 60.309 -1.579 RESID 21 (T): CB 70.330 70.330 70.789 -0.459 RESID 21 (T): H 8.210 8.210 8.541 -0.331 RESID 22 (T): N 112.810 112.810 112.204 0.606 RESID 22 (T): HA 4.860 4.860 4.885 -0.025 RESID 22 (T): CA 59.830 59.830 59.641 0.189 RESID 22 (T): CB 74.030 74.030 71.047 2.983 RESID 22 (T): H 8.620 8.620 8.146 0.474 RESID 23 (I): N 124.310 124.310 117.734 6.576 RESID 23 (I): HA 3.660 3.660 3.841 -0.181 RESID 23 (I): CA 62.730 62.730 62.749 -0.019 RESID 23 (I): CB 38.230 38.230 37.670 0.560 RESID 23 (I): H 9.020 9.020 8.551 0.469 RESID 24 (H): N 119.210 119.210 115.528 3.682 RESID 24 (H): HA 4.380 4.380 4.626 -0.246 RESID 24 (H): CA 56.430 56.430 57.331 -0.901 RESID 24 (H): CB 30.730 30.730 30.660 0.070 RESID 24 (H): H 6.870 6.870 7.370 -0.500 RESID 25 (D): N 116.510 116.510 119.132 -2.622 RESID 25 (D): HA 4.750 4.750 4.842 -0.092 RESID 25 (D): CA 54.430 54.430 54.168 0.262 RESID 25 (D): CB 44.330 44.330 41.226 3.104 RESID 25 (D): H 7.220 7.220 7.677 -0.457 RESID 26 (I): N 123.310 123.310 119.954 3.356 RESID 26 (I): HA 3.900 3.900 4.475 -0.575 RESID 26 (I): CA 63.130 63.130 60.350 2.780 RESID 26 (I): CB 37.930 37.930 40.505 -2.575 RESID 26 (I): H 7.690 7.690 8.122 -0.432 RESID 27 (I): N 130.910 130.910 128.921 1.989 RESID 27 (I): HA 4.360 4.360 4.315 0.045 RESID 27 (I): CA 58.830 58.830 59.184 -0.354 RESID 27 (I): CB 37.730 37.730 37.272 0.458 RESID 27 (I): H 8.230 8.230 8.280 -0.050 RESID 28 (L): N 129.310 129.310 128.336 0.974 RESID 28 (L): HA 4.650 4.650 4.533 0.117 RESID 28 (L): CA 52.530 52.530 53.422 -0.892 RESID 28 (L): CB 48.330 48.330 45.740 2.590 RESID 28 (L): H 8.450 8.450 8.540 -0.090 RESID 29 (E): N 121.810 121.810 118.674 3.136 RESID 29 (E): HA 4.660 4.660 5.255 -0.595 RESID 29 (E): CA 53.730 53.730 53.463 0.267 RESID 29 (E): CB 32.930 32.930 32.026 0.904 RESID 29 (E): H 8.820 8.820 8.500 0.320 RESID 30 (C): N 125.510 125.510 121.613 3.897 RESID 30 (C): HA 4.030 4.030 5.103 -1.073 RESID 30 (C): CA 58.230 58.230 59.011 -0.781 RESID 30 (C): CB 31.830 31.830 28.248 3.582 RESID 30 (C): H 8.240 8.240 8.725 -0.484 RESID 31 (V): N 132.310 132.310 126.473 5.837 RESID 31 (V): HA 3.080 3.080 3.057 0.023 RESID 31 (V): CA 64.330 64.330 64.745 -0.415 RESID 31 (V): CB 31.630 31.630 31.752 -0.122 RESID 31 (V): H 8.880 8.880 8.242 0.638 RESID 32 (Y): N 124.210 124.210 115.927 8.283 RESID 32 (Y): HA 4.450 4.450 4.534 -0.084 RESID 32 (Y): CA 61.030 61.030 59.556 1.474 RESID 32 (Y): CB 40.030 40.030 39.400 0.630 RESID 32 (Y): H 8.620 8.620 7.293 1.327 RESID 33 (C): N 119.810 119.810 116.284 3.526 RESID 33 (C): HA 4.800 4.800 4.379 0.421 RESID 33 (C): CA 59.330 59.330 59.312 0.018 RESID 33 (C): CB 32.230 32.230 27.679 4.551 RESID 33 (C): H 8.090 8.090 7.830 0.260 RESID 34 (K): N 119.810 119.810 115.732 4.078 RESID 34 (K): HA 4.160 4.160 4.131 0.029 RESID 34 (K): CA 57.830 57.830 57.151 0.680 RESID 34 (K): CB 29.230 29.230 30.550 -1.320 RESID 34 (K): H 7.870 7.870 8.157 -0.287 RESID 35 (Q): N 120.610 120.610 116.402 4.208 RESID 35 (Q): HA 4.370 4.370 4.465 -0.095 RESID 35 (Q): CA 55.430 55.430 55.046 0.384 RESID 35 (Q): CB 29.730 29.730 29.736 -0.006 RESID 35 (Q): H 8.250 8.250 7.990 0.260 RESID 36 (Q): N 123.610 123.610 120.864 2.746 RESID 36 (Q): HA 4.360 4.360 4.488 -0.128 RESID 36 (Q): CA 56.830 56.830 56.066 0.764 RESID 36 (Q): CB 29.430 29.430 29.041 0.389 RESID 36 (Q): H 8.630 8.630 8.489 0.141 RESID 37 (L): N 131.410 131.410 126.805 4.605 RESID 37 (L): HA 4.100 4.100 4.347 -0.247 RESID 37 (L): CA 57.230 57.230 54.894 2.336 RESID 37 (L): CB 42.130 42.130 42.700 -0.570 RESID 37 (L): H 8.830 8.830 8.741 0.089 RESID 38 (L): N 126.410 126.410 121.715 4.695 RESID 38 (L): HA 4.290 4.290 4.497 -0.207 RESID 38 (L): CA 54.330 54.330 53.741 0.589 RESID 38 (L): CB 42.930 42.930 43.308 -0.378 RESID 38 (L): H 9.780 9.780 8.366 1.414 RESID 39 (R): N 126.610 126.610 120.777 5.833 RESID 39 (R): HA 3.450 3.450 3.771 -0.321 RESID 39 (R): CA 57.930 57.930 59.455 -1.524 RESID 39 (R): CB 27.030 27.030 30.000 -2.970 RESID 39 (R): H 8.880 8.880 8.662 0.218 RESID 40 (R): N 116.410 116.410 118.683 -2.273 RESID 40 (R): HA 4.000 4.000 4.134 -0.134 RESID 40 (R): CA 58.530 58.530 59.399 -0.869 RESID 40 (R): CB 32.830 32.830 29.806 3.024 RESID 40 (R): H 8.590 8.590 8.509 0.081 RESID 41 (E): N 117.710 117.710 118.706 -0.996 RESID 41 (E): HA 4.260 4.260 4.250 0.010 RESID 41 (E): CA 58.930 58.930 58.602 0.328 RESID 41 (E): CB 30.530 30.530 28.981 1.549 RESID 41 (E): H 6.800 6.800 7.804 -1.004 RESID 42 (V): N 124.710 124.710 121.040 3.670 RESID 42 (V): HA 3.180 3.180 3.553 -0.373 RESID 42 (V): CA 67.530 67.530 66.478 1.052 RESID 42 (V): CB 31.330 31.330 31.435 -0.105 RESID 42 (V): H 7.760 7.760 7.889 -0.129 RESID 43 (Y): N 118.310 118.310 117.967 0.343 RESID 43 (Y): HA 4.190 4.190 4.203 -0.013 RESID 43 (Y): CA 59.130 59.130 59.788 -0.659 RESID 43 (Y): CB 38.730 38.730 37.636 1.093 RESID 43 (Y): H 7.600 7.600 7.494 0.106 RESID 44 (D): N 120.910 120.910 120.271 0.639 RESID 44 (D): HA 4.710 4.710 4.453 0.257 RESID 44 (D): CA 58.030 58.030 57.505 0.525 RESID 44 (D): CB 40.830 40.830 40.861 -0.031 RESID 44 (D): H 8.660 8.660 7.674 0.986 RESID 45 (F): N 125.310 125.310 120.162 5.148 RESID 45 (F): HA 3.930 3.930 4.209 -0.279 RESID 45 (F): CA 62.630 62.630 61.752 0.878 RESID 45 (F): CB 39.030 39.030 39.139 -0.109 RESID 45 (F): H 8.250 8.250 8.065 0.185 RESID 46 (A): N 119.710 119.710 119.773 -0.063 RESID 46 (A): HA 4.500 4.500 4.291 0.209 RESID 46 (A): CA 54.130 54.130 53.445 0.685 RESID 46 (A): CB 18.730 18.730 18.577 0.153 RESID 46 (A): H 7.790 7.790 7.354 0.436 RESID 47 (F): N 123.210 123.210 118.963 4.247 RESID 47 (F): HA 4.550 4.550 4.326 0.224 RESID 47 (F): CA 60.530 60.530 60.365 0.165 RESID 47 (F): CB 39.030 39.030 39.749 -0.719 RESID 47 (F): H 9.040 9.040 7.925 1.115 RESID 48 (R): N 119.810 119.810 118.175 1.635 RESID 48 (R): HA 4.050 4.050 4.384 -0.334 RESID 48 (R): CA 57.130 57.130 54.105 3.025 RESID 48 (R): CB 31.030 31.030 32.230 -1.200 RESID 48 (R): H 8.100 8.100 7.557 0.543 RESID 49 (D): N 120.910 120.910 121.360 -0.450 RESID 49 (D): HA 4.450 4.450 4.644 -0.194 RESID 49 (D): CA 54.530 54.530 54.223 0.307 RESID 49 (D): CB 39.930 39.930 39.931 -0.001 RESID 49 (D): H 8.010 8.010 8.500 -0.490 RESID 50 (L): N 118.510 118.510 124.018 -5.508 RESID 50 (L): HA 4.170 4.170 4.472 -0.302 RESID 50 (L): CA 54.230 54.230 53.910 0.320 RESID 50 (L): CB 41.230 41.230 44.440 -3.209 RESID 50 (L): H 6.720 6.720 7.629 -0.909 RESID 51 (C): N 117.410 117.410 118.604 -1.194 RESID 51 (C): HA 4.910 4.910 5.015 -0.105 RESID 51 (C): CA 58.730 58.730 57.169 1.561 RESID 51 (C): CB 28.730 28.730 30.845 -2.115 RESID 51 (C): H 8.030 8.030 8.278 -0.248 RESID 52 (I): N 125.110 125.110 124.330 0.780 RESID 52 (I): HA 3.990 3.990 4.248 -0.258 RESID 52 (I): CA 59.930 59.930 61.811 -1.881 RESID 52 (I): CB 37.730 37.730 38.630 -0.900 RESID 52 (I): H 8.450 8.450 8.470 -0.020 RESID 53 (V): N 127.010 127.010 123.234 3.776 RESID 53 (V): HA 4.350 4.350 4.371 -0.021 RESID 53 (V): CA 60.630 60.630 61.117 -0.487 RESID 53 (V): CB 34.230 34.230 32.821 1.409 RESID 53 (V): H 8.120 8.120 8.016 0.104 RESID 54 (Y): N 125.010 125.010 125.165 -0.155 RESID 54 (Y): HA 5.380 5.380 5.259 0.121 RESID 54 (Y): CA 57.430 57.430 57.017 0.413 RESID 54 (Y): CB 41.030 41.030 39.772 1.258 RESID 54 (Y): H 8.710 8.710 8.584 0.126 RESID 55 (R): N 123.810 123.810 125.590 -1.780 RESID 55 (R): HA 4.630 4.630 4.468 0.162 RESID 55 (R): CA 55.330 55.330 55.313 0.017 RESID 55 (R): CB 32.830 32.830 31.126 1.704 RESID 55 (R): H 8.860 8.860 8.604 0.256 RESID 56 (D): N 129.110 129.110 125.084 4.026 RESID 56 (D): HA 4.300 4.300 4.341 -0.041 RESID 56 (D): CA 55.730 55.730 56.625 -0.895 RESID 56 (D): CB 40.130 40.130 40.624 -0.494 RESID 56 (D): H 9.630 9.630 9.157 0.473 RESID 57 (G): N 104.510 104.510 106.783 -2.273 RESID 57 (G): CA 45.630 45.630 45.571 0.059 RESID 57 (G): H 8.710 8.710 8.609 0.101 RESID 58 (N): N 122.110 122.110 118.826 3.284 RESID 58 (N): HA 5.380 5.380 5.250 0.130 RESID 58 (N): CA 50.330 50.330 50.371 -0.041 RESID 58 (N): CB 40.430 40.430 41.215 -0.785 RESID 58 (N): H 8.130 8.130 7.946 0.184 RESID 59 (P): HA 3.770 3.770 3.424 0.346 RESID 59 (P): CA 62.030 62.030 62.496 -0.466 RESID 59 (P): CB 33.430 33.430 31.053 2.377 RESID 60 (Y): N 119.910 119.910 123.870 -3.960 RESID 60 (Y): HA 4.350 4.350 4.895 -0.545 RESID 60 (Y): CA 58.130 58.130 56.336 1.794 RESID 60 (Y): CB 43.430 43.430 42.290 1.140 RESID 60 (Y): H 8.580 8.580 7.879 0.701 RESID 61 (A): N 123.710 123.710 122.006 1.704 RESID 61 (A): HA 4.380 4.380 4.568 -0.188 RESID 61 (A): CA 49.330 49.330 49.814 -0.484 RESID 61 (A): CB 20.230 20.230 21.215 -0.986 RESID 61 (A): H 7.980 7.980 8.765 -0.785 RESID 62 (V): N 120.610 120.610 119.764 0.846 RESID 62 (V): HA 5.480 5.480 4.272 1.208 RESID 62 (V): CA 61.330 61.330 61.806 -0.476 RESID 62 (V): CB 36.230 36.230 32.140 4.090 RESID 62 (V): H 6.330 6.330 8.496 -2.166 RESID 63 (C): N 130.310 130.310 124.239 6.071 RESID 63 (C): HA 4.560 4.560 4.673 -0.113 RESID 63 (C): CA 58.430 58.430 57.271 1.159 RESID 63 (C): CB 31.030 31.030 29.819 1.211 RESID 63 (C): H 9.420 9.420 8.733 0.687 RESID 64 (D): N 121.110 121.110 119.968 1.142 RESID 64 (D): HA 4.410 4.410 4.374 0.036 RESID 64 (D): CA 58.430 58.430 57.474 0.956 RESID 64 (D): CB 42.530 42.530 40.944 1.586 RESID 64 (D): H 9.040 9.040 9.048 -0.008 RESID 65 (K): N 121.910 121.910 118.963 2.947 RESID 65 (K): HA 3.990 3.990 4.336 -0.346 RESID 65 (K): CA 60.130 60.130 58.783 1.347 RESID 65 (K): CB 32.830 32.830 32.922 -0.092 RESID 65 (K): H 8.330 8.330 7.717 0.613 RESID 66 (C): N 125.510 125.510 119.865 5.645 RESID 66 (C): HA 4.110 4.110 4.798 -0.688 RESID 66 (C): CA 63.730 63.730 61.776 1.954 RESID 66 (C): CB 30.630 30.630 26.038 4.592 RESID 66 (C): H 8.690 8.690 7.914 0.776 RESID 67 (L): N 125.110 125.110 121.687 3.423 RESID 67 (L): HA 4.030 4.030 4.015 0.015 RESID 67 (L): CA 58.630 58.630 58.289 0.341 RESID 67 (L): CB 42.230 42.230 42.066 0.164 RESID 67 (L): H 8.460 8.460 8.536 -0.076 RESID 68 (K): N 119.210 119.210 117.275 1.935 RESID 68 (K): HA 3.980 3.980 4.153 -0.173 RESID 68 (K): CA 59.030 59.030 58.264 0.766 RESID 68 (K): CB 32.230 32.230 32.238 -0.008 RESID 68 (K): H 7.830 7.830 7.811 0.019 RESID 69 (F): N 121.710 121.710 118.921 2.789 RESID 69 (F): HA 4.270 4.270 4.406 -0.136 RESID 69 (F): CA 60.130 60.130 60.475 -0.345 RESID 69 (F): CB 39.430 39.430 39.767 -0.337 RESID 69 (F): H 7.810 7.810 7.339 0.471 N HA C CA CB H RESID 3 (Q): 0.869 -0.405 ----- 2.238 -0.433 0.128 RESID 4 (D): 4.526 0.354 ----- -1.977 0.371 -0.038 RESID 5 (P): ----- -0.439 ----- 1.142 0.114 ----- RESID 6 (Q): -0.040 -0.073 ----- 0.245 0.788 0.843 RESID 7 (E): -1.934 -0.136 ----- 0.616 -0.261 -1.115 RESID 8 (R): 6.775 0.319 ----- -1.551 1.712 -1.141 RESID 9 (P): ----- -0.284 ----- 1.593 0.015 ----- RESID 10 (R): 4.027 -0.000 ----- 0.479 1.885 -0.059 RESID 11 (K): -0.221 0.358 ----- -0.738 1.395 0.246 RESID 12 (L): -2.948 -0.084 ----- -0.198 0.632 0.977 RESID 13 (P): ----- -0.039 ----- 1.511 -0.649 ----- RESID 14 (Q): 0.680 -0.049 ----- 0.338 0.086 -1.187 RESID 15 (L): 1.511 -0.103 ----- 0.793 0.296 -0.178 RESID 16 (C): 1.095 -0.342 ----- 1.252 0.175 0.126 RESID 17 (T): 1.726 -0.098 ----- 0.095 0.366 0.028 RESID 18 (E): 5.005 -0.095 ----- 1.194 -0.008 0.361 RESID 19 (L): 0.144 -0.079 ----- -0.915 -0.838 -0.020 RESID 20 (Q): 1.646 -0.071 ----- -0.685 -0.040 0.114 RESID 21 (T): 3.016 0.088 ----- -1.579 -0.459 -0.331 RESID 22 (T): 0.606 -0.025 ----- 0.189 2.983 0.474 RESID 23 (I): 6.576 -0.181 ----- -0.019 0.560 0.469 RESID 24 (H): 3.682 -0.246 ----- -0.901 0.070 -0.500 RESID 25 (D): -2.622 -0.092 ----- 0.262 3.104 -0.457 RESID 26 (I): 3.356 -0.575 ----- 2.780 -2.575 -0.432 RESID 27 (I): 1.989 0.045 ----- -0.354 0.458 -0.050 RESID 28 (L): 0.974 0.117 ----- -0.892 2.590 -0.090 RESID 29 (E): 3.136 -0.595 ----- 0.267 0.904 0.320 RESID 30 (C): 3.897 -1.073 ----- -0.781 3.582 -0.484 RESID 31 (V): 5.837 0.023 ----- -0.415 -0.122 0.638 RESID 32 (Y): 8.283 -0.084 ----- 1.474 0.630 1.327 RESID 33 (C): 3.526 0.421 ----- 0.018 4.551 0.260 RESID 34 (K): 4.078 0.029 ----- 0.680 -1.320 -0.287 RESID 35 (Q): 4.208 -0.095 ----- 0.384 -0.006 0.260 RESID 36 (Q): 2.746 -0.128 ----- 0.764 0.389 0.141 RESID 37 (L): 4.605 -0.247 ----- 2.336 -0.570 0.089 RESID 38 (L): 4.695 -0.207 ----- 0.589 -0.378 1.414 RESID 39 (R): 5.833 -0.321 ----- -1.524 -2.970 0.218 RESID 40 (R): -2.273 -0.134 ----- -0.869 3.024 0.081 RESID 41 (E): -0.996 0.010 ----- 0.328 1.549 -1.004 RESID 42 (V): 3.670 -0.373 ----- 1.052 -0.105 -0.129 RESID 43 (Y): 0.343 -0.013 ----- -0.659 1.093 0.106 RESID 44 (D): 0.639 0.257 ----- 0.525 -0.031 0.986 RESID 45 (F): 5.148 -0.279 ----- 0.878 -0.109 0.185 RESID 46 (A): -0.063 0.209 ----- 0.685 0.153 0.436 RESID 47 (F): 4.247 0.224 ----- 0.165 -0.719 1.115 RESID 48 (R): 1.635 -0.334 ----- 3.025 -1.200 0.543 RESID 49 (D): -0.450 -0.194 ----- 0.307 -0.001 -0.490 RESID 50 (L): -5.508 -0.302 ----- 0.320 -3.209 -0.909 RESID 51 (C): -1.194 -0.105 ----- 1.561 -2.115 -0.248 RESID 52 (I): 0.780 -0.258 ----- -1.881 -0.900 -0.020 RESID 53 (V): 3.776 -0.021 ----- -0.487 1.409 0.104 RESID 54 (Y): -0.155 0.121 ----- 0.413 1.258 0.126 RESID 55 (R): -1.780 0.162 ----- 0.017 1.704 0.256 RESID 56 (D): 4.026 -0.041 ----- -0.895 -0.494 0.473 RESID 57 (G): -2.273 ----- ----- 0.059 ----- 0.101 RESID 58 (N): 3.284 0.130 ----- -0.041 -0.785 0.184 RESID 59 (P): ----- 0.346 ----- -0.466 2.377 ----- RESID 60 (Y): -3.960 -0.545 ----- 1.794 1.140 0.701 RESID 61 (A): 1.704 -0.188 ----- -0.484 -0.986 -0.785 RESID 62 (V): 0.846 1.208 ----- -0.476 4.090 -2.166 RESID 63 (C): 6.071 -0.113 ----- 1.159 1.211 0.687 RESID 64 (D): 1.142 0.036 ----- 0.956 1.586 -0.008 RESID 65 (K): 2.947 -0.346 ----- 1.347 -0.092 0.613 RESID 66 (C): 5.645 -0.688 ----- 1.954 4.592 0.776 RESID 67 (L): 3.423 0.015 ----- 0.341 0.164 -0.076 RESID 68 (K): 1.935 -0.173 ----- 0.766 -0.008 0.019 RESID 69 (F): 2.789 -0.136 ----- -0.345 -0.337 0.471 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 64 Average Difference: -1.975 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 69 Average Difference: 0.096 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 68 Average Difference: -0.272 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 67 Average Difference: -0.441 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 64 Average Difference: -0.058 +/- 0.626 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.794 -1.484 RESID 2 (F): HA 4.620 4.620 4.967 -0.347 RESID 2 (F): CA 57.330 57.330 58.183 -0.853 RESID 2 (F): CB 39.430 39.430 42.214 -2.784 RESID 2 (F): H 8.370 8.370 8.866 -0.496 RESID 3 (Q): N 123.510 123.510 122.783 0.727 RESID 3 (Q): HA 4.190 4.190 4.589 -0.399 RESID 3 (Q): CA 56.030 56.030 54.452 1.578 RESID 3 (Q): CB 29.930 29.930 31.179 -1.249 RESID 3 (Q): H 8.250 8.250 8.146 0.104 RESID 4 (D): N 125.010 125.010 120.118 4.892 RESID 4 (D): HA 4.840 4.840 4.492 0.348 RESID 4 (D): CA 52.030 52.030 53.378 -1.348 RESID 4 (D): CB 41.730 41.730 41.526 0.204 RESID 4 (D): H 8.410 8.410 8.371 0.039 RESID 5 (P): HA 4.120 4.120 4.328 -0.208 RESID 5 (P): CA 64.130 64.130 63.557 0.573 RESID 5 (P): CB 32.330 32.330 32.280 0.050 RESID 6 (Q): N 119.710 119.710 119.614 0.096 RESID 6 (Q): HA 4.150 4.150 4.397 -0.247 RESID 6 (Q): CA 56.630 56.630 55.896 0.734 RESID 6 (Q): CB 29.330 29.330 28.152 1.177 RESID 6 (Q): H 8.430 8.430 7.550 0.880 RESID 7 (E): N 122.110 122.110 124.184 -2.074 RESID 7 (E): HA 4.180 4.180 4.211 -0.031 RESID 7 (E): CA 56.130 56.130 55.758 0.372 RESID 7 (E): CB 30.530 30.530 30.507 0.023 RESID 7 (E): H 7.940 7.940 8.507 -0.567 RESID 8 (R): N 123.410 123.410 117.075 6.335 RESID 8 (R): HA 4.410 4.410 4.147 0.263 RESID 8 (R): CA 54.130 54.130 55.880 -1.750 RESID 8 (R): CB 29.330 29.330 28.196 1.134 RESID 8 (R): H 7.670 7.670 8.928 -1.258 RESID 9 (P): HA 4.340 4.340 4.522 -0.182 RESID 9 (P): CA 63.530 63.530 62.106 1.424 RESID 9 (P): CB 32.630 32.630 32.521 0.109 RESID 10 (R): N 123.810 123.810 119.992 3.818 RESID 10 (R): HA 4.660 4.660 4.621 0.039 RESID 10 (R): CA 56.830 56.830 55.713 1.117 RESID 10 (R): CB 32.530 32.530 30.259 2.271 RESID 10 (R): H 8.700 8.700 8.610 0.090 RESID 11 (K): N 118.310 118.310 118.056 0.254 RESID 11 (K): HA 5.050 5.050 4.717 0.333 RESID 11 (K): CA 53.230 53.230 53.781 -0.551 RESID 11 (K): CB 35.630 35.630 34.185 1.445 RESID 11 (K): H 7.810 7.810 7.665 0.145 RESID 12 (L): N 124.810 124.810 128.601 -3.791 RESID 12 (L): HA 4.150 4.150 4.230 -0.080 RESID 12 (L): CA 59.630 59.630 59.725 -0.095 RESID 12 (L): CB 40.530 40.530 39.841 0.689 RESID 12 (L): H 10.210 10.210 9.217 0.993 RESID 13 (P): HA 4.170 4.170 4.140 0.030 RESID 13 (P): CA 67.330 67.330 65.760 1.571 RESID 13 (P): CB 30.530 30.530 30.931 -0.401 RESID 14 (Q): N 117.710 117.710 117.456 0.254 RESID 14 (Q): HA 4.160 4.160 4.209 -0.049 RESID 14 (Q): CA 59.130 59.130 57.951 1.179 RESID 14 (Q): CB 28.630 28.630 28.938 -0.308 RESID 14 (Q): H 7.100 7.100 7.531 -0.431 RESID 15 (L): N 124.610 124.610 122.694 1.916 RESID 15 (L): HA 4.000 4.000 4.077 -0.077 RESID 15 (L): CA 58.630 58.630 57.938 0.693 RESID 15 (L): CB 42.030 42.030 41.764 0.266 RESID 15 (L): H 8.020 8.020 8.520 -0.500 RESID 16 (C): N 117.210 117.210 116.566 0.644 RESID 16 (C): HA 3.730 3.730 4.038 -0.308 RESID 16 (C): CA 64.830 64.830 63.773 1.057 RESID 16 (C): CB 26.230 26.230 26.207 0.023 RESID 16 (C): H 8.410 8.410 8.253 0.157 RESID 17 (T): N 117.710 117.710 116.212 1.498 RESID 17 (T): HA 3.990 3.990 4.059 -0.069 RESID 17 (T): CA 66.830 66.830 66.761 0.069 RESID 17 (T): CB 68.830 68.830 68.557 0.273 RESID 17 (T): H 7.670 7.670 7.435 0.235 RESID 18 (E): N 125.410 125.410 121.926 3.484 RESID 18 (E): HA 4.060 4.060 4.237 -0.177 RESID 18 (E): CA 59.830 59.830 59.315 0.516 RESID 18 (E): CB 29.630 29.630 29.577 0.053 RESID 18 (E): H 7.980 7.980 7.693 0.287 RESID 19 (L): N 118.810 118.810 117.159 1.651 RESID 19 (L): HA 4.290 4.290 4.525 -0.235 RESID 19 (L): CA 54.930 54.930 54.874 0.056 RESID 19 (L): CB 42.230 42.230 42.198 0.032 RESID 19 (L): H 7.990 7.990 7.622 0.368 RESID 20 (Q): N 118.310 118.310 117.215 1.095 RESID 20 (Q): HA 3.940 3.940 4.072 -0.132 RESID 20 (Q): CA 56.630 56.630 57.204 -0.574 RESID 20 (Q): CB 26.130 26.130 26.114 0.016 RESID 20 (Q): H 7.850 7.850 7.764 0.086 RESID 21 (T): N 115.810 115.810 112.698 3.112 RESID 21 (T): HA 4.920 4.920 4.660 0.260 RESID 21 (T): CA 58.730 58.730 60.293 -1.563 RESID 21 (T): CB 70.330 70.330 70.420 -0.090 RESID 21 (T): H 8.210 8.210 8.480 -0.270 RESID 22 (T): N 112.810 112.810 111.541 1.269 RESID 22 (T): HA 4.860 4.860 4.706 0.154 RESID 22 (T): CA 59.830 59.830 59.638 0.192 RESID 22 (T): CB 74.030 74.030 71.333 2.697 RESID 22 (T): H 8.620 8.620 7.882 0.738 RESID 23 (I): N 124.310 124.310 117.545 6.765 RESID 23 (I): HA 3.660 3.660 3.793 -0.133 RESID 23 (I): CA 62.730 62.730 63.320 -0.590 RESID 23 (I): CB 38.230 38.230 37.929 0.301 RESID 23 (I): H 9.020 9.020 8.356 0.664 RESID 24 (H): N 119.210 119.210 113.423 5.787 RESID 24 (H): HA 4.380 4.380 4.698 -0.318 RESID 24 (H): CA 56.430 56.430 56.846 -0.416 RESID 24 (H): CB 30.730 30.730 29.888 0.842 RESID 24 (H): H 6.870 6.870 7.354 -0.484 RESID 25 (D): N 116.510 116.510 119.386 -2.876 RESID 25 (D): HA 4.750 4.750 4.665 0.085 RESID 25 (D): CA 54.430 54.430 54.448 -0.018 RESID 25 (D): CB 44.330 44.330 42.754 1.576 RESID 25 (D): H 7.220 7.220 7.651 -0.431 RESID 26 (I): N 123.310 123.310 122.143 1.167 RESID 26 (I): HA 3.900 3.900 3.864 0.036 RESID 26 (I): CA 63.130 63.130 62.565 0.565 RESID 26 (I): CB 37.930 37.930 38.563 -0.633 RESID 26 (I): H 7.690 7.690 7.892 -0.202 RESID 27 (I): N 130.910 130.910 128.594 2.316 RESID 27 (I): HA 4.360 4.360 4.117 0.243 RESID 27 (I): CA 58.830 58.830 59.667 -0.837 RESID 27 (I): CB 37.730 37.730 37.025 0.705 RESID 27 (I): H 8.230 8.230 8.201 0.029 RESID 28 (L): N 129.310 129.310 128.394 0.916 RESID 28 (L): HA 4.650 4.650 4.451 0.199 RESID 28 (L): CA 52.530 52.530 53.739 -1.209 RESID 28 (L): CB 48.330 48.330 45.724 2.606 RESID 28 (L): H 8.450 8.450 8.559 -0.109 RESID 29 (E): N 121.810 121.810 120.008 1.802 RESID 29 (E): HA 4.660 4.660 4.965 -0.305 RESID 29 (E): CA 53.730 53.730 53.128 0.602 RESID 29 (E): CB 32.930 32.930 32.745 0.185 RESID 29 (E): H 8.820 8.820 8.140 0.680 RESID 30 (C): N 125.510 125.510 121.284 4.226 RESID 30 (C): HA 4.030 4.030 4.779 -0.749 RESID 30 (C): CA 58.230 58.230 59.643 -1.413 RESID 30 (C): CB 31.830 31.830 27.704 4.126 RESID 30 (C): H 8.240 8.240 8.759 -0.519 RESID 31 (V): N 132.310 132.310 127.843 4.467 RESID 31 (V): HA 3.080 3.080 3.295 -0.215 RESID 31 (V): CA 64.330 64.330 65.461 -1.131 RESID 31 (V): CB 31.630 31.630 31.855 -0.225 RESID 31 (V): H 8.880 8.880 8.470 0.410 RESID 32 (Y): N 124.210 124.210 117.614 6.596 RESID 32 (Y): HA 4.450 4.450 4.506 -0.056 RESID 32 (Y): CA 61.030 61.030 60.679 0.351 RESID 32 (Y): CB 40.030 40.030 38.770 1.260 RESID 32 (Y): H 8.620 8.620 7.475 1.145 RESID 33 (C): N 119.810 119.810 115.814 3.996 RESID 33 (C): HA 4.800 4.800 4.370 0.430 RESID 33 (C): CA 59.330 59.330 59.625 -0.295 RESID 33 (C): CB 32.230 32.230 26.995 5.235 RESID 33 (C): H 8.090 8.090 7.872 0.218 RESID 34 (K): N 119.810 119.810 115.998 3.812 RESID 34 (K): HA 4.160 4.160 4.198 -0.038 RESID 34 (K): CA 57.830 57.830 57.096 0.735 RESID 34 (K): CB 29.230 29.230 31.005 -1.775 RESID 34 (K): H 7.870 7.870 7.801 0.069 RESID 35 (Q): N 120.610 120.610 117.333 3.277 RESID 35 (Q): HA 4.370 4.370 4.407 -0.037 RESID 35 (Q): CA 55.430 55.430 55.173 0.257 RESID 35 (Q): CB 29.730 29.730 29.141 0.589 RESID 35 (Q): H 8.250 8.250 8.060 0.190 RESID 36 (Q): N 123.610 123.610 123.191 0.419 RESID 36 (Q): HA 4.360 4.360 4.238 0.122 RESID 36 (Q): CA 56.830 56.830 56.383 0.447 RESID 36 (Q): CB 29.430 29.430 28.858 0.572 RESID 36 (Q): H 8.630 8.630 8.612 0.018 RESID 37 (L): N 131.410 131.410 126.744 4.666 RESID 37 (L): HA 4.100 4.100 4.368 -0.268 RESID 37 (L): CA 57.230 57.230 54.225 3.005 RESID 37 (L): CB 42.130 42.130 42.450 -0.320 RESID 37 (L): H 8.830 8.830 8.675 0.155 RESID 38 (L): N 126.410 126.410 123.270 3.140 RESID 38 (L): HA 4.290 4.290 4.200 0.090 RESID 38 (L): CA 54.330 54.330 54.892 -0.562 RESID 38 (L): CB 42.930 42.930 42.171 0.759 RESID 38 (L): H 9.780 9.780 8.557 1.223 RESID 39 (R): N 126.610 126.610 122.259 4.351 RESID 39 (R): HA 3.450 3.450 3.650 -0.200 RESID 39 (R): CA 57.930 57.930 58.913 -0.983 RESID 39 (R): CB 27.030 27.030 29.731 -2.701 RESID 39 (R): H 8.880 8.880 8.697 0.183 RESID 40 (R): N 116.410 116.410 118.988 -2.578 RESID 40 (R): HA 4.000 4.000 3.796 0.204 RESID 40 (R): CA 58.530 58.530 59.099 -0.569 RESID 40 (R): CB 32.830 32.830 29.796 3.034 RESID 40 (R): H 8.590 8.590 8.436 0.154 RESID 41 (E): N 117.710 117.710 117.907 -0.197 RESID 41 (E): HA 4.260 4.260 4.180 0.080 RESID 41 (E): CA 58.930 58.930 58.412 0.518 RESID 41 (E): CB 30.530 30.530 29.359 1.171 RESID 41 (E): H 6.800 6.800 7.675 -0.875 RESID 42 (V): N 124.710 124.710 120.290 4.420 RESID 42 (V): HA 3.180 3.180 3.601 -0.421 RESID 42 (V): CA 67.530 67.530 66.265 1.265 RESID 42 (V): CB 31.330 31.330 31.415 -0.085 RESID 42 (V): H 7.760 7.760 7.449 0.311 RESID 43 (Y): N 118.310 118.310 117.536 0.774 RESID 43 (Y): HA 4.190 4.190 4.260 -0.070 RESID 43 (Y): CA 59.130 59.130 58.838 0.292 RESID 43 (Y): CB 38.730 38.730 37.086 1.644 RESID 43 (Y): H 7.600 7.600 7.674 -0.074 RESID 44 (D): N 120.910 120.910 119.805 1.105 RESID 44 (D): HA 4.710 4.710 4.537 0.173 RESID 44 (D): CA 58.030 58.030 57.197 0.833 RESID 44 (D): CB 40.830 40.830 41.024 -0.194 RESID 44 (D): H 8.660 8.660 7.720 0.940 RESID 45 (F): N 125.310 125.310 120.916 4.394 RESID 45 (F): HA 3.930 3.930 4.205 -0.275 RESID 45 (F): CA 62.630 62.630 61.136 1.494 RESID 45 (F): CB 39.030 39.030 39.363 -0.333 RESID 45 (F): H 8.250 8.250 7.673 0.577 RESID 46 (A): N 119.710 119.710 119.621 0.089 RESID 46 (A): HA 4.500 4.500 4.305 0.195 RESID 46 (A): CA 54.130 54.130 53.319 0.811 RESID 46 (A): CB 18.730 18.730 18.746 -0.016 RESID 46 (A): H 7.790 7.790 7.899 -0.109 RESID 47 (F): N 123.210 123.210 118.106 5.104 RESID 47 (F): HA 4.550 4.550 4.401 0.149 RESID 47 (F): CA 60.530 60.530 60.039 0.491 RESID 47 (F): CB 39.030 39.030 39.943 -0.913 RESID 47 (F): H 9.040 9.040 7.641 1.399 RESID 48 (R): N 119.810 119.810 117.907 1.903 RESID 48 (R): HA 4.050 4.050 4.526 -0.476 RESID 48 (R): CA 57.130 57.130 53.900 3.230 RESID 48 (R): CB 31.030 31.030 31.955 -0.925 RESID 48 (R): H 8.100 8.100 7.459 0.641 RESID 49 (D): N 120.910 120.910 120.880 0.030 RESID 49 (D): HA 4.450 4.450 4.617 -0.167 RESID 49 (D): CA 54.530 54.530 54.130 0.400 RESID 49 (D): CB 39.930 39.930 40.466 -0.536 RESID 49 (D): H 8.010 8.010 8.556 -0.546 RESID 50 (L): N 118.510 118.510 123.515 -5.005 RESID 50 (L): HA 4.170 4.170 4.559 -0.389 RESID 50 (L): CA 54.230 54.230 53.521 0.709 RESID 50 (L): CB 41.230 41.230 44.376 -3.146 RESID 50 (L): H 6.720 6.720 7.655 -0.935 RESID 51 (C): N 117.410 117.410 118.533 -1.123 RESID 51 (C): HA 4.910 4.910 4.752 0.158 RESID 51 (C): CA 58.730 58.730 57.844 0.885 RESID 51 (C): CB 28.730 28.730 29.547 -0.817 RESID 51 (C): H 8.030 8.030 8.266 -0.236 RESID 52 (I): N 125.110 125.110 123.415 1.695 RESID 52 (I): HA 3.990 3.990 4.421 -0.431 RESID 52 (I): CA 59.930 59.930 61.180 -1.250 RESID 52 (I): CB 37.730 37.730 38.379 -0.649 RESID 52 (I): H 8.450 8.450 8.638 -0.188 RESID 53 (V): N 127.010 127.010 123.372 3.638 RESID 53 (V): HA 4.350 4.350 4.463 -0.113 RESID 53 (V): CA 60.630 60.630 61.181 -0.551 RESID 53 (V): CB 34.230 34.230 33.029 1.202 RESID 53 (V): H 8.120 8.120 8.301 -0.181 RESID 54 (Y): N 125.010 125.010 124.784 0.226 RESID 54 (Y): HA 5.380 5.380 5.035 0.345 RESID 54 (Y): CA 57.430 57.430 57.444 -0.014 RESID 54 (Y): CB 41.030 41.030 40.541 0.489 RESID 54 (Y): H 8.710 8.710 8.590 0.120 RESID 55 (R): N 123.810 123.810 126.062 -2.252 RESID 55 (R): HA 4.630 4.630 4.323 0.307 RESID 55 (R): CA 55.330 55.330 54.719 0.611 RESID 55 (R): CB 32.830 32.830 29.738 3.092 RESID 55 (R): H 8.860 8.860 8.348 0.512 RESID 56 (D): N 129.110 129.110 126.211 2.899 RESID 56 (D): HA 4.300 4.300 4.246 0.054 RESID 56 (D): CA 55.730 55.730 56.527 -0.797 RESID 56 (D): CB 40.130 40.130 39.877 0.253 RESID 56 (D): H 9.630 9.630 8.985 0.645 RESID 57 (G): N 104.510 104.510 106.271 -1.761 RESID 57 (G): CA 45.630 45.630 45.178 0.452 RESID 57 (G): H 8.710 8.710 8.413 0.297 RESID 58 (N): N 122.110 122.110 120.227 1.883 RESID 58 (N): HA 5.380 5.380 5.332 0.048 RESID 58 (N): CA 50.330 50.330 50.099 0.231 RESID 58 (N): CB 40.430 40.430 40.910 -0.480 RESID 58 (N): H 8.130 8.130 8.099 0.031 RESID 59 (P): HA 3.770 3.770 3.126 0.644 RESID 59 (P): CA 62.030 62.030 62.745 -0.715 RESID 59 (P): CB 33.430 33.430 31.605 1.825 RESID 60 (Y): N 119.910 119.910 122.888 -2.978 RESID 60 (Y): HA 4.350 4.350 4.474 -0.124 RESID 60 (Y): CA 58.130 58.130 57.079 1.051 RESID 60 (Y): CB 43.430 43.430 43.309 0.122 RESID 60 (Y): H 8.580 8.580 7.935 0.645 RESID 61 (A): N 123.710 123.710 120.599 3.111 RESID 61 (A): HA 4.380 4.380 4.623 -0.243 RESID 61 (A): CA 49.330 49.330 50.037 -0.707 RESID 61 (A): CB 20.230 20.230 21.880 -1.650 RESID 61 (A): H 7.980 7.980 9.041 -1.061 RESID 62 (V): N 120.610 120.610 117.737 2.873 RESID 62 (V): HA 5.480 5.480 4.394 1.086 RESID 62 (V): CA 61.330 61.330 60.837 0.493 RESID 62 (V): CB 36.230 36.230 33.810 2.420 RESID 62 (V): H 6.330 6.330 8.267 -1.937 RESID 63 (C): N 130.310 130.310 123.705 6.605 RESID 63 (C): HA 4.560 4.560 4.642 -0.082 RESID 63 (C): CA 58.430 58.430 57.552 0.878 RESID 63 (C): CB 31.030 31.030 29.879 1.151 RESID 63 (C): H 9.420 9.420 8.546 0.874 RESID 64 (D): N 121.110 121.110 120.020 1.090 RESID 64 (D): HA 4.410 4.410 4.320 0.090 RESID 64 (D): CA 58.430 58.430 57.969 0.461 RESID 64 (D): CB 42.530 42.530 40.859 1.671 RESID 64 (D): H 9.040 9.040 9.004 0.036 RESID 65 (K): N 121.910 121.910 119.553 2.357 RESID 65 (K): HA 3.990 3.990 4.241 -0.251 RESID 65 (K): CA 60.130 60.130 59.310 0.820 RESID 65 (K): CB 32.830 32.830 32.541 0.289 RESID 65 (K): H 8.330 8.330 8.220 0.110 RESID 66 (C): N 125.510 125.510 119.013 6.497 RESID 66 (C): HA 4.110 4.110 4.691 -0.581 RESID 66 (C): CA 63.730 63.730 62.123 1.607 RESID 66 (C): CB 30.630 30.630 25.953 4.677 RESID 66 (C): H 8.690 8.690 7.847 0.843 RESID 67 (L): N 125.110 125.110 122.197 2.913 RESID 67 (L): HA 4.030 4.030 4.189 -0.159 RESID 67 (L): CA 58.630 58.630 58.486 0.144 RESID 67 (L): CB 42.230 42.230 42.331 -0.101 RESID 67 (L): H 8.460 8.460 8.691 -0.231 RESID 68 (K): N 119.210 119.210 117.225 1.985 RESID 68 (K): HA 3.980 3.980 4.132 -0.152 RESID 68 (K): CA 59.030 59.030 58.234 0.796 RESID 68 (K): CB 32.230 32.230 32.742 -0.512 RESID 68 (K): H 7.830 7.830 7.858 -0.028 RESID 69 (F): N 121.710 121.710 118.836 2.874 RESID 69 (F): HA 4.270 4.270 4.218 0.052 RESID 69 (F): CA 60.130 60.130 60.767 -0.638 RESID 69 (F): CB 39.430 39.430 39.957 -0.527 RESID 69 (F): H 7.810 7.810 7.536 0.274 N HA C CA CB H RESID 3 (Q): 0.727 -0.399 ----- 1.578 -1.249 0.104 RESID 4 (D): 4.892 0.348 ----- -1.348 0.204 0.039 RESID 5 (P): ----- -0.208 ----- 0.573 0.050 ----- RESID 6 (Q): 0.096 -0.247 ----- 0.734 1.177 0.880 RESID 7 (E): -2.074 -0.031 ----- 0.372 0.023 -0.567 RESID 8 (R): 6.335 0.263 ----- -1.750 1.134 -1.258 RESID 9 (P): ----- -0.182 ----- 1.424 0.109 ----- RESID 10 (R): 3.818 0.039 ----- 1.117 2.271 0.090 RESID 11 (K): 0.254 0.333 ----- -0.551 1.445 0.145 RESID 12 (L): -3.791 -0.080 ----- -0.095 0.689 0.993 RESID 13 (P): ----- 0.030 ----- 1.571 -0.401 ----- RESID 14 (Q): 0.254 -0.049 ----- 1.179 -0.308 -0.431 RESID 15 (L): 1.916 -0.077 ----- 0.693 0.266 -0.500 RESID 16 (C): 0.644 -0.308 ----- 1.057 0.023 0.157 RESID 17 (T): 1.498 -0.069 ----- 0.069 0.273 0.235 RESID 18 (E): 3.484 -0.177 ----- 0.516 0.053 0.287 RESID 19 (L): 1.651 -0.235 ----- 0.056 0.032 0.368 RESID 20 (Q): 1.095 -0.132 ----- -0.574 0.016 0.086 RESID 21 (T): 3.112 0.260 ----- -1.563 -0.090 -0.270 RESID 22 (T): 1.269 0.154 ----- 0.192 2.697 0.738 RESID 23 (I): 6.765 -0.133 ----- -0.590 0.301 0.664 RESID 24 (H): 5.787 -0.318 ----- -0.416 0.842 -0.484 RESID 25 (D): -2.876 0.085 ----- -0.018 1.576 -0.431 RESID 26 (I): 1.167 0.036 ----- 0.565 -0.633 -0.202 RESID 27 (I): 2.316 0.243 ----- -0.837 0.705 0.029 RESID 28 (L): 0.916 0.199 ----- -1.209 2.606 -0.109 RESID 29 (E): 1.802 -0.305 ----- 0.602 0.185 0.680 RESID 30 (C): 4.226 -0.749 ----- -1.413 4.126 -0.519 RESID 31 (V): 4.467 -0.215 ----- -1.131 -0.225 0.410 RESID 32 (Y): 6.596 -0.056 ----- 0.351 1.260 1.145 RESID 33 (C): 3.996 0.430 ----- -0.295 5.235 0.218 RESID 34 (K): 3.812 -0.038 ----- 0.735 -1.775 0.069 RESID 35 (Q): 3.277 -0.037 ----- 0.257 0.589 0.190 RESID 36 (Q): 0.419 0.122 ----- 0.447 0.572 0.018 RESID 37 (L): 4.666 -0.268 ----- 3.005 -0.320 0.155 RESID 38 (L): 3.140 0.090 ----- -0.562 0.759 1.223 RESID 39 (R): 4.351 -0.200 ----- -0.983 -2.701 0.183 RESID 40 (R): -2.578 0.204 ----- -0.569 3.034 0.154 RESID 41 (E): -0.197 0.080 ----- 0.518 1.171 -0.875 RESID 42 (V): 4.420 -0.421 ----- 1.265 -0.085 0.311 RESID 43 (Y): 0.774 -0.070 ----- 0.292 1.644 -0.074 RESID 44 (D): 1.105 0.173 ----- 0.833 -0.194 0.940 RESID 45 (F): 4.394 -0.275 ----- 1.494 -0.333 0.577 RESID 46 (A): 0.089 0.195 ----- 0.811 -0.016 -0.109 RESID 47 (F): 5.104 0.149 ----- 0.491 -0.913 1.399 RESID 48 (R): 1.903 -0.476 ----- 3.230 -0.925 0.641 RESID 49 (D): 0.030 -0.167 ----- 0.400 -0.536 -0.546 RESID 50 (L): -5.005 -0.389 ----- 0.709 -3.146 -0.935 RESID 51 (C): -1.123 0.158 ----- 0.885 -0.817 -0.236 RESID 52 (I): 1.695 -0.431 ----- -1.250 -0.649 -0.188 RESID 53 (V): 3.638 -0.113 ----- -0.551 1.202 -0.181 RESID 54 (Y): 0.226 0.345 ----- -0.014 0.489 0.120 RESID 55 (R): -2.252 0.307 ----- 0.611 3.092 0.512 RESID 56 (D): 2.899 0.054 ----- -0.797 0.253 0.645 RESID 57 (G): -1.761 ----- ----- 0.452 ----- 0.297 RESID 58 (N): 1.883 0.048 ----- 0.231 -0.480 0.031 RESID 59 (P): ----- 0.644 ----- -0.715 1.825 ----- RESID 60 (Y): -2.978 -0.124 ----- 1.051 0.122 0.645 RESID 61 (A): 3.111 -0.243 ----- -0.707 -1.650 -1.061 RESID 62 (V): 2.873 1.086 ----- 0.493 2.420 -1.937 RESID 63 (C): 6.605 -0.082 ----- 0.878 1.151 0.874 RESID 64 (D): 1.090 0.090 ----- 0.461 1.671 0.036 RESID 65 (K): 2.357 -0.251 ----- 0.820 0.289 0.110 RESID 66 (C): 6.497 -0.581 ----- 1.607 4.677 0.843 RESID 67 (L): 2.913 -0.159 ----- 0.144 -0.101 -0.231 RESID 68 (K): 1.985 -0.152 ----- 0.796 -0.512 -0.028 RESID 69 (F): 2.874 0.052 ----- -0.638 -0.527 0.274 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 64 Average Difference: -1.892 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 69 Average Difference: 0.047 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 68 Average Difference: -0.237 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 67 Average Difference: -0.461 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 64 Average Difference: -0.091 +/- 0.604 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 122.558 -0.248 RESID 2 (F): HA 4.620 4.620 4.936 -0.316 RESID 2 (F): CA 57.330 57.330 57.535 -0.205 RESID 2 (F): CB 39.430 39.430 42.523 -3.093 RESID 2 (F): H 8.370 8.370 8.599 -0.229 RESID 3 (Q): N 123.510 123.510 123.675 -0.165 RESID 3 (Q): HA 4.190 4.190 4.519 -0.329 RESID 3 (Q): CA 56.030 56.030 54.369 1.661 RESID 3 (Q): CB 29.930 29.930 30.487 -0.557 RESID 3 (Q): H 8.250 8.250 8.122 0.128 RESID 4 (D): N 125.010 125.010 119.137 5.873 RESID 4 (D): HA 4.840 4.840 4.423 0.417 RESID 4 (D): CA 52.030 52.030 53.346 -1.316 RESID 4 (D): CB 41.730 41.730 40.678 1.052 RESID 4 (D): H 8.410 8.410 8.456 -0.046 RESID 5 (P): HA 4.120 4.120 4.340 -0.220 RESID 5 (P): CA 64.130 64.130 63.357 0.773 RESID 5 (P): CB 32.330 32.330 32.122 0.208 RESID 6 (Q): N 119.710 119.710 119.905 -0.195 RESID 6 (Q): HA 4.150 4.150 4.186 -0.035 RESID 6 (Q): CA 56.630 56.630 55.451 1.179 RESID 6 (Q): CB 29.330 29.330 27.333 1.997 RESID 6 (Q): H 8.430 8.430 7.289 1.141 RESID 7 (E): N 122.110 122.110 124.195 -2.085 RESID 7 (E): HA 4.180 4.180 4.048 0.132 RESID 7 (E): CA 56.130 56.130 56.409 -0.279 RESID 7 (E): CB 30.530 30.530 30.166 0.364 RESID 7 (E): H 7.940 7.940 8.682 -0.742 RESID 8 (R): N 123.410 123.410 116.290 7.120 RESID 8 (R): HA 4.410 4.410 4.179 0.231 RESID 8 (R): CA 54.130 54.130 55.675 -1.546 RESID 8 (R): CB 29.330 29.330 28.198 1.132 RESID 8 (R): H 7.670 7.670 7.694 -0.024 RESID 9 (P): HA 4.340 4.340 4.471 -0.131 RESID 9 (P): CA 63.530 63.530 62.601 0.929 RESID 9 (P): CB 32.630 32.630 32.228 0.402 RESID 10 (R): N 123.810 123.810 120.449 3.361 RESID 10 (R): HA 4.660 4.660 4.728 -0.068 RESID 10 (R): CA 56.830 56.830 55.842 0.988 RESID 10 (R): CB 32.530 32.530 30.368 2.162 RESID 10 (R): H 8.700 8.700 8.763 -0.063 RESID 11 (K): N 118.310 118.310 118.674 -0.364 RESID 11 (K): HA 5.050 5.050 4.752 0.298 RESID 11 (K): CA 53.230 53.230 54.041 -0.811 RESID 11 (K): CB 35.630 35.630 34.707 0.923 RESID 11 (K): H 7.810 7.810 7.594 0.216 RESID 12 (L): N 124.810 124.810 128.176 -3.366 RESID 12 (L): HA 4.150 4.150 4.247 -0.097 RESID 12 (L): CA 59.630 59.630 59.914 -0.284 RESID 12 (L): CB 40.530 40.530 39.932 0.598 RESID 12 (L): H 10.210 10.210 9.239 0.971 RESID 13 (P): HA 4.170 4.170 4.168 0.002 RESID 13 (P): CA 67.330 67.330 65.801 1.529 RESID 13 (P): CB 30.530 30.530 30.982 -0.452 RESID 14 (Q): N 117.710 117.710 116.277 1.433 RESID 14 (Q): HA 4.160 4.160 4.303 -0.143 RESID 14 (Q): CA 59.130 59.130 57.484 1.646 RESID 14 (Q): CB 28.630 28.630 29.156 -0.526 RESID 14 (Q): H 7.100 7.100 7.655 -0.555 RESID 15 (L): N 124.610 124.610 122.585 2.025 RESID 15 (L): HA 4.000 4.000 4.220 -0.220 RESID 15 (L): CA 58.630 58.630 57.584 1.046 RESID 15 (L): CB 42.030 42.030 41.840 0.190 RESID 15 (L): H 8.020 8.020 7.930 0.090 RESID 16 (C): N 117.210 117.210 116.792 0.418 RESID 16 (C): HA 3.730 3.730 4.049 -0.319 RESID 16 (C): CA 64.830 64.830 63.640 1.190 RESID 16 (C): CB 26.230 26.230 26.475 -0.245 RESID 16 (C): H 8.410 8.410 8.288 0.122 RESID 17 (T): N 117.710 117.710 114.421 3.289 RESID 17 (T): HA 3.990 3.990 4.115 -0.125 RESID 17 (T): CA 66.830 66.830 66.357 0.473 RESID 17 (T): CB 68.830 68.830 68.414 0.416 RESID 17 (T): H 7.670 7.670 7.976 -0.306 RESID 18 (E): N 125.410 125.410 120.553 4.857 RESID 18 (E): HA 4.060 4.060 4.239 -0.178 RESID 18 (E): CA 59.830 59.830 59.102 0.728 RESID 18 (E): CB 29.630 29.630 29.170 0.460 RESID 18 (E): H 7.980 7.980 7.601 0.379 RESID 19 (L): N 118.810 118.810 118.189 0.621 RESID 19 (L): HA 4.290 4.290 4.412 -0.122 RESID 19 (L): CA 54.930 54.930 55.346 -0.416 RESID 19 (L): CB 42.230 42.230 42.188 0.042 RESID 19 (L): H 7.990 7.990 7.599 0.391 RESID 20 (Q): N 118.310 118.310 115.158 3.152 RESID 20 (Q): HA 3.940 3.940 4.024 -0.084 RESID 20 (Q): CA 56.630 56.630 57.351 -0.721 RESID 20 (Q): CB 26.130 26.130 26.133 -0.003 RESID 20 (Q): H 7.850 7.850 7.782 0.068 RESID 21 (T): N 115.810 115.810 113.679 2.131 RESID 21 (T): HA 4.920 4.920 4.828 0.092 RESID 21 (T): CA 58.730 58.730 60.605 -1.875 RESID 21 (T): CB 70.330 70.330 70.512 -0.182 RESID 21 (T): H 8.210 8.210 8.163 0.047 RESID 22 (T): N 112.810 112.810 112.860 -0.050 RESID 22 (T): HA 4.860 4.860 4.790 0.070 RESID 22 (T): CA 59.830 59.830 60.570 -0.740 RESID 22 (T): CB 74.030 74.030 70.510 3.520 RESID 22 (T): H 8.620 8.620 8.105 0.515 RESID 23 (I): N 124.310 124.310 118.613 5.697 RESID 23 (I): HA 3.660 3.660 3.928 -0.268 RESID 23 (I): CA 62.730 62.730 63.119 -0.389 RESID 23 (I): CB 38.230 38.230 37.800 0.430 RESID 23 (I): H 9.020 9.020 8.494 0.526 RESID 24 (H): N 119.210 119.210 114.287 4.923 RESID 24 (H): HA 4.380 4.380 4.961 -0.581 RESID 24 (H): CA 56.430 56.430 57.221 -0.791 RESID 24 (H): CB 30.730 30.730 29.562 1.168 RESID 24 (H): H 6.870 6.870 8.034 -1.164 RESID 25 (D): N 116.510 116.510 118.369 -1.859 RESID 25 (D): HA 4.750 4.750 4.704 0.046 RESID 25 (D): CA 54.430 54.430 54.319 0.111 RESID 25 (D): CB 44.330 44.330 43.187 1.143 RESID 25 (D): H 7.220 7.220 7.715 -0.495 RESID 26 (I): N 123.310 123.310 122.745 0.565 RESID 26 (I): HA 3.900 3.900 3.926 -0.026 RESID 26 (I): CA 63.130 63.130 62.511 0.619 RESID 26 (I): CB 37.930 37.930 38.433 -0.503 RESID 26 (I): H 7.690 7.690 7.685 0.005 RESID 27 (I): N 130.910 130.910 129.385 1.525 RESID 27 (I): HA 4.360 4.360 4.189 0.171 RESID 27 (I): CA 58.830 58.830 59.080 -0.250 RESID 27 (I): CB 37.730 37.730 37.026 0.704 RESID 27 (I): H 8.230 8.230 8.119 0.111 RESID 28 (L): N 129.310 129.310 128.408 0.902 RESID 28 (L): HA 4.650 4.650 4.456 0.194 RESID 28 (L): CA 52.530 52.530 53.242 -0.712 RESID 28 (L): CB 48.330 48.330 45.542 2.788 RESID 28 (L): H 8.450 8.450 8.493 -0.043 RESID 29 (E): N 121.810 121.810 118.258 3.552 RESID 29 (E): HA 4.660 4.660 4.923 -0.263 RESID 29 (E): CA 53.730 53.730 53.388 0.342 RESID 29 (E): CB 32.930 32.930 31.985 0.945 RESID 29 (E): H 8.820 8.820 8.306 0.514 RESID 30 (C): N 125.510 125.510 121.235 4.275 RESID 30 (C): HA 4.030 4.030 4.909 -0.879 RESID 30 (C): CA 58.230 58.230 59.489 -1.259 RESID 30 (C): CB 31.830 31.830 27.921 3.909 RESID 30 (C): H 8.240 8.240 8.900 -0.660 RESID 31 (V): N 132.310 132.310 127.506 4.804 RESID 31 (V): HA 3.080 3.080 3.503 -0.423 RESID 31 (V): CA 64.330 64.330 64.289 0.041 RESID 31 (V): CB 31.630 31.630 32.024 -0.394 RESID 31 (V): H 8.880 8.880 8.784 0.096 RESID 32 (Y): N 124.210 124.210 116.092 8.118 RESID 32 (Y): HA 4.450 4.450 4.523 -0.073 RESID 32 (Y): CA 61.030 61.030 60.788 0.242 RESID 32 (Y): CB 40.030 40.030 39.667 0.363 RESID 32 (Y): H 8.620 8.620 7.555 1.065 RESID 33 (C): N 119.810 119.810 113.479 6.331 RESID 33 (C): HA 4.800 4.800 4.688 0.112 RESID 33 (C): CA 59.330 59.330 57.876 1.454 RESID 33 (C): CB 32.230 32.230 27.095 5.135 RESID 33 (C): H 8.090 8.090 7.881 0.209 RESID 34 (K): N 119.810 119.810 116.862 2.948 RESID 34 (K): HA 4.160 4.160 4.268 -0.108 RESID 34 (K): CA 57.830 57.830 57.134 0.696 RESID 34 (K): CB 29.230 29.230 29.890 -0.660 RESID 34 (K): H 7.870 7.870 7.873 -0.003 RESID 35 (Q): N 120.610 120.610 118.076 2.534 RESID 35 (Q): HA 4.370 4.370 4.256 0.114 RESID 35 (Q): CA 55.430 55.430 56.043 -0.613 RESID 35 (Q): CB 29.730 29.730 29.207 0.523 RESID 35 (Q): H 8.250 8.250 8.073 0.177 RESID 36 (Q): N 123.610 123.610 123.038 0.572 RESID 36 (Q): HA 4.360 4.360 4.118 0.242 RESID 36 (Q): CA 56.830 56.830 56.189 0.641 RESID 36 (Q): CB 29.430 29.430 28.744 0.686 RESID 36 (Q): H 8.630 8.630 8.566 0.064 RESID 37 (L): N 131.410 131.410 126.893 4.517 RESID 37 (L): HA 4.100 4.100 4.273 -0.173 RESID 37 (L): CA 57.230 57.230 54.734 2.496 RESID 37 (L): CB 42.130 42.130 42.567 -0.437 RESID 37 (L): H 8.830 8.830 8.484 0.346 RESID 38 (L): N 126.410 126.410 122.710 3.700 RESID 38 (L): HA 4.290 4.290 4.329 -0.039 RESID 38 (L): CA 54.330 54.330 54.554 -0.224 RESID 38 (L): CB 42.930 42.930 44.205 -1.275 RESID 38 (L): H 9.780 9.780 8.424 1.356 RESID 39 (R): N 126.610 126.610 121.964 4.646 RESID 39 (R): HA 3.450 3.450 3.612 -0.162 RESID 39 (R): CA 57.930 57.930 58.905 -0.975 RESID 39 (R): CB 27.030 27.030 29.338 -2.308 RESID 39 (R): H 8.880 8.880 8.569 0.311 RESID 40 (R): N 116.410 116.410 118.910 -2.500 RESID 40 (R): HA 4.000 4.000 4.018 -0.018 RESID 40 (R): CA 58.530 58.530 59.266 -0.736 RESID 40 (R): CB 32.830 32.830 29.834 2.996 RESID 40 (R): H 8.590 8.590 8.493 0.097 RESID 41 (E): N 117.710 117.710 118.067 -0.357 RESID 41 (E): HA 4.260 4.260 4.194 0.066 RESID 41 (E): CA 58.930 58.930 58.117 0.813 RESID 41 (E): CB 30.530 30.530 29.206 1.324 RESID 41 (E): H 6.800 6.800 7.682 -0.882 RESID 42 (V): N 124.710 124.710 120.341 4.369 RESID 42 (V): HA 3.180 3.180 3.590 -0.410 RESID 42 (V): CA 67.530 67.530 66.353 1.177 RESID 42 (V): CB 31.330 31.330 31.383 -0.052 RESID 42 (V): H 7.760 7.760 7.595 0.165 RESID 43 (Y): N 118.310 118.310 118.240 0.070 RESID 43 (Y): HA 4.190 4.190 4.222 -0.032 RESID 43 (Y): CA 59.130 59.130 58.995 0.135 RESID 43 (Y): CB 38.730 38.730 37.169 1.561 RESID 43 (Y): H 7.600 7.600 7.515 0.085 RESID 44 (D): N 120.910 120.910 119.565 1.345 RESID 44 (D): HA 4.710 4.710 4.464 0.246 RESID 44 (D): CA 58.030 58.030 57.139 0.891 RESID 44 (D): CB 40.830 40.830 40.807 0.023 RESID 44 (D): H 8.660 8.660 7.649 1.011 RESID 45 (F): N 125.310 125.310 119.129 6.181 RESID 45 (F): HA 3.930 3.930 4.247 -0.317 RESID 45 (F): CA 62.630 62.630 60.960 1.670 RESID 45 (F): CB 39.030 39.030 39.422 -0.392 RESID 45 (F): H 8.250 8.250 7.728 0.522 RESID 46 (A): N 119.710 119.710 120.346 -0.636 RESID 46 (A): HA 4.500 4.500 4.287 0.213 RESID 46 (A): CA 54.130 54.130 53.231 0.899 RESID 46 (A): CB 18.730 18.730 18.946 -0.216 RESID 46 (A): H 7.790 7.790 7.492 0.298 RESID 47 (F): N 123.210 123.210 117.837 5.373 RESID 47 (F): HA 4.550 4.550 4.526 0.024 RESID 47 (F): CA 60.530 60.530 58.458 2.072 RESID 47 (F): CB 39.030 39.030 39.331 -0.301 RESID 47 (F): H 9.040 9.040 7.658 1.382 RESID 48 (R): N 119.810 119.810 119.053 0.757 RESID 48 (R): HA 4.050 4.050 4.422 -0.372 RESID 48 (R): CA 57.130 57.130 54.866 2.264 RESID 48 (R): CB 31.030 31.030 34.126 -3.096 RESID 48 (R): H 8.100 8.100 7.364 0.736 RESID 49 (D): N 120.910 120.910 122.790 -1.880 RESID 49 (D): HA 4.450 4.450 4.589 -0.139 RESID 49 (D): CA 54.530 54.530 54.332 0.198 RESID 49 (D): CB 39.930 39.930 39.735 0.195 RESID 49 (D): H 8.010 8.010 8.575 -0.565 RESID 50 (L): N 118.510 118.510 123.565 -5.055 RESID 50 (L): HA 4.170 4.170 4.622 -0.452 RESID 50 (L): CA 54.230 54.230 53.008 1.222 RESID 50 (L): CB 41.230 41.230 44.617 -3.387 RESID 50 (L): H 6.720 6.720 7.831 -1.111 RESID 51 (C): N 117.410 117.410 117.964 -0.554 RESID 51 (C): HA 4.910 4.910 5.203 -0.293 RESID 51 (C): CA 58.730 58.730 56.627 2.103 RESID 51 (C): CB 28.730 28.730 31.000 -2.270 RESID 51 (C): H 8.030 8.030 8.432 -0.402 RESID 52 (I): N 125.110 125.110 122.455 2.655 RESID 52 (I): HA 3.990 3.990 4.289 -0.299 RESID 52 (I): CA 59.930 59.930 61.517 -1.587 RESID 52 (I): CB 37.730 37.730 38.553 -0.823 RESID 52 (I): H 8.450 8.450 8.471 -0.021 RESID 53 (V): N 127.010 127.010 127.735 -0.725 RESID 53 (V): HA 4.350 4.350 4.206 0.144 RESID 53 (V): CA 60.630 60.630 61.550 -0.920 RESID 53 (V): CB 34.230 34.230 32.445 1.785 RESID 53 (V): H 8.120 8.120 8.121 -0.001 RESID 54 (Y): N 125.010 125.010 128.118 -3.108 RESID 54 (Y): HA 5.380 5.380 4.915 0.465 RESID 54 (Y): CA 57.430 57.430 57.766 -0.336 RESID 54 (Y): CB 41.030 41.030 38.964 2.066 RESID 54 (Y): H 8.710 8.710 8.762 -0.052 RESID 55 (R): N 123.810 123.810 126.350 -2.540 RESID 55 (R): HA 4.630 4.630 4.124 0.506 RESID 55 (R): CA 55.330 55.330 56.005 -0.675 RESID 55 (R): CB 32.830 32.830 29.100 3.730 RESID 55 (R): H 8.860 8.860 8.421 0.439 RESID 56 (D): N 129.110 129.110 124.812 4.298 RESID 56 (D): HA 4.300 4.300 4.359 -0.059 RESID 56 (D): CA 55.730 55.730 56.590 -0.860 RESID 56 (D): CB 40.130 40.130 40.381 -0.251 RESID 56 (D): H 9.630 9.630 8.787 0.843 RESID 57 (G): N 104.510 104.510 108.370 -3.860 RESID 57 (G): CA 45.630 45.630 45.483 0.148 RESID 57 (G): H 8.710 8.710 8.525 0.185 RESID 58 (N): N 122.110 122.110 118.747 3.363 RESID 58 (N): HA 5.380 5.380 5.356 0.024 RESID 58 (N): CA 50.330 50.330 50.876 -0.546 RESID 58 (N): CB 40.430 40.430 41.806 -1.376 RESID 58 (N): H 8.130 8.130 7.803 0.327 RESID 59 (P): HA 3.770 3.770 3.443 0.327 RESID 59 (P): CA 62.030 62.030 63.109 -1.079 RESID 59 (P): CB 33.430 33.430 31.357 2.073 RESID 60 (Y): N 119.910 119.910 123.334 -3.424 RESID 60 (Y): HA 4.350 4.350 4.706 -0.356 RESID 60 (Y): CA 58.130 58.130 56.930 1.200 RESID 60 (Y): CB 43.430 43.430 42.993 0.437 RESID 60 (Y): H 8.580 8.580 7.349 1.231 RESID 61 (A): N 123.710 123.710 121.689 2.021 RESID 61 (A): HA 4.380 4.380 4.557 -0.177 RESID 61 (A): CA 49.330 49.330 49.609 -0.279 RESID 61 (A): CB 20.230 20.230 21.391 -1.161 RESID 61 (A): H 7.980 7.980 8.989 -1.009 RESID 62 (V): N 120.610 120.610 117.749 2.861 RESID 62 (V): HA 5.480 5.480 4.397 1.083 RESID 62 (V): CA 61.330 61.330 60.974 0.356 RESID 62 (V): CB 36.230 36.230 33.148 3.083 RESID 62 (V): H 6.330 6.330 8.152 -1.822 RESID 63 (C): N 130.310 130.310 124.168 6.142 RESID 63 (C): HA 4.560 4.560 4.593 -0.033 RESID 63 (C): CA 58.430 58.430 57.385 1.045 RESID 63 (C): CB 31.030 31.030 29.927 1.103 RESID 63 (C): H 9.420 9.420 8.552 0.868 RESID 64 (D): N 121.110 121.110 121.658 -0.548 RESID 64 (D): HA 4.410 4.410 4.338 0.072 RESID 64 (D): CA 58.430 58.430 57.489 0.941 RESID 64 (D): CB 42.530 42.530 41.100 1.430 RESID 64 (D): H 9.040 9.040 9.041 -0.001 RESID 65 (K): N 121.910 121.910 119.556 2.354 RESID 65 (K): HA 3.990 3.990 4.373 -0.383 RESID 65 (K): CA 60.130 60.130 59.170 0.960 RESID 65 (K): CB 32.830 32.830 32.535 0.295 RESID 65 (K): H 8.330 8.330 8.219 0.111 RESID 66 (C): N 125.510 125.510 119.201 6.309 RESID 66 (C): HA 4.110 4.110 4.621 -0.511 RESID 66 (C): CA 63.730 63.730 61.719 2.011 RESID 66 (C): CB 30.630 30.630 26.137 4.493 RESID 66 (C): H 8.690 8.690 7.765 0.925 RESID 67 (L): N 125.110 125.110 122.033 3.077 RESID 67 (L): HA 4.030 4.030 4.107 -0.077 RESID 67 (L): CA 58.630 58.630 58.345 0.285 RESID 67 (L): CB 42.230 42.230 41.975 0.255 RESID 67 (L): H 8.460 8.460 8.680 -0.220 RESID 68 (K): N 119.210 119.210 118.332 0.878 RESID 68 (K): HA 3.980 3.980 4.091 -0.111 RESID 68 (K): CA 59.030 59.030 58.286 0.744 RESID 68 (K): CB 32.230 32.230 32.126 0.104 RESID 68 (K): H 7.830 7.830 7.952 -0.122 RESID 69 (F): N 121.710 121.710 118.374 3.336 RESID 69 (F): HA 4.270 4.270 4.172 0.098 RESID 69 (F): CA 60.130 60.130 60.207 -0.077 RESID 69 (F): CB 39.430 39.430 39.242 0.188 RESID 69 (F): H 7.810 7.810 7.283 0.527 N HA C CA CB H RESID 3 (Q): -0.165 -0.329 ----- 1.661 -0.557 0.128 RESID 4 (D): 5.873 0.417 ----- -1.316 1.052 -0.046 RESID 5 (P): ----- -0.220 ----- 0.773 0.208 ----- RESID 6 (Q): -0.195 -0.035 ----- 1.179 1.997 1.141 RESID 7 (E): -2.085 0.132 ----- -0.279 0.364 -0.742 RESID 8 (R): 7.120 0.231 ----- -1.546 1.132 -0.024 RESID 9 (P): ----- -0.131 ----- 0.929 0.402 ----- RESID 10 (R): 3.361 -0.068 ----- 0.988 2.162 -0.063 RESID 11 (K): -0.364 0.298 ----- -0.811 0.923 0.216 RESID 12 (L): -3.366 -0.097 ----- -0.284 0.598 0.971 RESID 13 (P): ----- 0.002 ----- 1.529 -0.452 ----- RESID 14 (Q): 1.433 -0.143 ----- 1.646 -0.526 -0.555 RESID 15 (L): 2.025 -0.220 ----- 1.046 0.190 0.090 RESID 16 (C): 0.418 -0.319 ----- 1.190 -0.245 0.122 RESID 17 (T): 3.289 -0.125 ----- 0.473 0.416 -0.306 RESID 18 (E): 4.857 -0.178 ----- 0.728 0.460 0.379 RESID 19 (L): 0.621 -0.122 ----- -0.416 0.042 0.391 RESID 20 (Q): 3.152 -0.084 ----- -0.721 -0.003 0.068 RESID 21 (T): 2.131 0.092 ----- -1.875 -0.182 0.047 RESID 22 (T): -0.050 0.070 ----- -0.740 3.520 0.515 RESID 23 (I): 5.697 -0.268 ----- -0.389 0.430 0.526 RESID 24 (H): 4.923 -0.581 ----- -0.791 1.168 -1.164 RESID 25 (D): -1.859 0.046 ----- 0.111 1.143 -0.495 RESID 26 (I): 0.565 -0.026 ----- 0.619 -0.503 0.005 RESID 27 (I): 1.525 0.171 ----- -0.250 0.704 0.111 RESID 28 (L): 0.902 0.194 ----- -0.712 2.788 -0.043 RESID 29 (E): 3.552 -0.263 ----- 0.342 0.945 0.514 RESID 30 (C): 4.275 -0.879 ----- -1.259 3.909 -0.660 RESID 31 (V): 4.804 -0.423 ----- 0.041 -0.394 0.096 RESID 32 (Y): 8.118 -0.073 ----- 0.242 0.363 1.065 RESID 33 (C): 6.331 0.112 ----- 1.454 5.135 0.209 RESID 34 (K): 2.948 -0.108 ----- 0.696 -0.660 -0.003 RESID 35 (Q): 2.534 0.114 ----- -0.613 0.523 0.177 RESID 36 (Q): 0.572 0.242 ----- 0.641 0.686 0.064 RESID 37 (L): 4.517 -0.173 ----- 2.496 -0.437 0.346 RESID 38 (L): 3.700 -0.039 ----- -0.224 -1.275 1.356 RESID 39 (R): 4.646 -0.162 ----- -0.975 -2.308 0.311 RESID 40 (R): -2.500 -0.018 ----- -0.736 2.996 0.097 RESID 41 (E): -0.357 0.066 ----- 0.813 1.324 -0.882 RESID 42 (V): 4.369 -0.410 ----- 1.177 -0.052 0.165 RESID 43 (Y): 0.070 -0.032 ----- 0.135 1.561 0.085 RESID 44 (D): 1.345 0.246 ----- 0.891 0.023 1.011 RESID 45 (F): 6.181 -0.317 ----- 1.670 -0.392 0.522 RESID 46 (A): -0.636 0.213 ----- 0.899 -0.216 0.298 RESID 47 (F): 5.373 0.024 ----- 2.072 -0.301 1.382 RESID 48 (R): 0.757 -0.372 ----- 2.264 -3.096 0.736 RESID 49 (D): -1.880 -0.139 ----- 0.198 0.195 -0.565 RESID 50 (L): -5.055 -0.452 ----- 1.222 -3.387 -1.111 RESID 51 (C): -0.554 -0.293 ----- 2.103 -2.270 -0.402 RESID 52 (I): 2.655 -0.299 ----- -1.587 -0.823 -0.021 RESID 53 (V): -0.725 0.144 ----- -0.920 1.785 -0.001 RESID 54 (Y): -3.108 0.465 ----- -0.336 2.066 -0.052 RESID 55 (R): -2.540 0.506 ----- -0.675 3.730 0.439 RESID 56 (D): 4.298 -0.059 ----- -0.860 -0.251 0.843 RESID 57 (G): -3.860 ----- ----- 0.148 ----- 0.185 RESID 58 (N): 3.363 0.024 ----- -0.546 -1.376 0.327 RESID 59 (P): ----- 0.327 ----- -1.079 2.073 ----- RESID 60 (Y): -3.424 -0.356 ----- 1.200 0.437 1.231 RESID 61 (A): 2.021 -0.177 ----- -0.279 -1.161 -1.009 RESID 62 (V): 2.861 1.083 ----- 0.356 3.083 -1.822 RESID 63 (C): 6.142 -0.033 ----- 1.045 1.103 0.868 RESID 64 (D): -0.548 0.072 ----- 0.941 1.430 -0.001 RESID 65 (K): 2.354 -0.383 ----- 0.960 0.295 0.111 RESID 66 (C): 6.309 -0.511 ----- 2.011 4.493 0.925 RESID 67 (L): 3.077 -0.077 ----- 0.285 0.255 -0.220 RESID 68 (K): 0.878 -0.111 ----- 0.744 0.104 -0.122 RESID 69 (F): 3.336 0.098 ----- -0.077 0.188 0.527 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 64 Average Difference: -1.809 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 69 Average Difference: 0.068 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 68 Average Difference: -0.286 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 67 Average Difference: -0.514 +/- 1.667 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 64 Average Difference: -0.126 +/- 0.617 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.310 122.310 123.363 -1.053 RESID 2 (F): HA 4.620 4.620 4.860 -0.240 RESID 2 (F): CA 57.330 57.330 57.446 -0.116 RESID 2 (F): CB 39.430 39.430 42.103 -2.673 RESID 2 (F): H 8.370 8.370 8.491 -0.121 RESID 3 (Q): N 123.510 123.510 123.142 0.368 RESID 3 (Q): HA 4.190 4.190 4.448 -0.258 RESID 3 (Q): CA 56.030 56.030 54.307 1.723 RESID 3 (Q): CB 29.930 29.930 30.180 -0.249 RESID 3 (Q): H 8.250 8.250 8.069 0.181 RESID 4 (D): N 125.010 125.010 119.999 5.011 RESID 4 (D): HA 4.840 4.840 4.383 0.457 RESID 4 (D): CA 52.030 52.030 54.064 -2.034 RESID 4 (D): CB 41.730 41.730 41.503 0.227 RESID 4 (D): H 8.410 8.410 8.448 -0.038 RESID 5 (P): HA 4.120 4.120 4.361 -0.241 RESID 5 (P): CA 64.130 64.130 63.260 0.870 RESID 5 (P): CB 32.330 32.330 32.253 0.077 RESID 6 (Q): N 119.710 119.710 118.459 1.251 RESID 6 (Q): HA 4.150 4.150 4.073 0.077 RESID 6 (Q): CA 56.630 56.630 56.205 0.425 RESID 6 (Q): CB 29.330 29.330 27.816 1.514 RESID 6 (Q): H 8.430 8.430 7.464 0.966 RESID 7 (E): N 122.110 122.110 122.631 -0.521 RESID 7 (E): HA 4.180 4.180 4.311 -0.131 RESID 7 (E): CA 56.130 56.130 54.995 1.135 RESID 7 (E): CB 30.530 30.530 31.080 -0.550 RESID 7 (E): H 7.940 7.940 9.155 -1.215 RESID 8 (R): N 123.410 123.410 117.535 5.875 RESID 8 (R): HA 4.410 4.410 4.259 0.151 RESID 8 (R): CA 54.130 54.130 55.786 -1.656 RESID 8 (R): CB 29.330 29.330 27.883 1.448 RESID 8 (R): H 7.670 7.670 8.853 -1.183 RESID 9 (P): HA 4.340 4.340 4.553 -0.213 RESID 9 (P): CA 63.530 63.530 62.376 1.154 RESID 9 (P): CB 32.630 32.630 32.538 0.092 RESID 10 (R): N 123.810 123.810 118.946 4.864 RESID 10 (R): HA 4.660 4.660 4.723 -0.063 RESID 10 (R): CA 56.830 56.830 55.655 1.175 RESID 10 (R): CB 32.530 32.530 30.729 1.801 RESID 10 (R): H 8.700 8.700 8.787 -0.087 RESID 11 (K): N 118.310 118.310 119.120 -0.810 RESID 11 (K): HA 5.050 5.050 4.752 0.298 RESID 11 (K): CA 53.230 53.230 53.949 -0.719 RESID 11 (K): CB 35.630 35.630 34.088 1.542 RESID 11 (K): H 7.810 7.810 7.592 0.218 RESID 12 (L): N 124.810 124.810 127.878 -3.068 RESID 12 (L): HA 4.150 4.150 4.249 -0.099 RESID 12 (L): CA 59.630 59.630 59.740 -0.110 RESID 12 (L): CB 40.530 40.530 39.870 0.660 RESID 12 (L): H 10.210 10.210 9.320 0.890 RESID 13 (P): HA 4.170 4.170 4.072 0.098 RESID 13 (P): CA 67.330 67.330 65.854 1.476 RESID 13 (P): CB 30.530 30.530 30.987 -0.457 RESID 14 (Q): N 117.710 117.710 116.970 0.740 RESID 14 (Q): HA 4.160 4.160 4.213 -0.053 RESID 14 (Q): CA 59.130 59.130 58.001 1.129 RESID 14 (Q): CB 28.630 28.630 28.947 -0.317 RESID 14 (Q): H 7.100 7.100 7.581 -0.481 RESID 15 (L): N 124.610 124.610 122.598 2.012 RESID 15 (L): HA 4.000 4.000 4.164 -0.164 RESID 15 (L): CA 58.630 58.630 57.923 0.707 RESID 15 (L): CB 42.030 42.030 41.741 0.289 RESID 15 (L): H 8.020 8.020 8.046 -0.026 RESID 16 (C): N 117.210 117.210 116.272 0.938 RESID 16 (C): HA 3.730 3.730 4.052 -0.322 RESID 16 (C): CA 64.830 64.830 63.658 1.172 RESID 16 (C): CB 26.230 26.230 26.405 -0.175 RESID 16 (C): H 8.410 8.410 8.260 0.150 RESID 17 (T): N 117.710 117.710 116.078 1.632 RESID 17 (T): HA 3.990 3.990 4.132 -0.142 RESID 17 (T): CA 66.830 66.830 66.267 0.563 RESID 17 (T): CB 68.830 68.830 68.407 0.423 RESID 17 (T): H 7.670 7.670 7.639 0.031 RESID 18 (E): N 125.410 125.410 121.629 3.781 RESID 18 (E): HA 4.060 4.060 4.226 -0.166 RESID 18 (E): CA 59.830 59.830 59.122 0.708 RESID 18 (E): CB 29.630 29.630 29.557 0.073 RESID 18 (E): H 7.980 7.980 7.724 0.256 RESID 19 (L): N 118.810 118.810 117.863 0.947 RESID 19 (L): HA 4.290 4.290 4.474 -0.184 RESID 19 (L): CA 54.930 54.930 54.984 -0.054 RESID 19 (L): CB 42.230 42.230 42.280 -0.050 RESID 19 (L): H 7.990 7.990 7.733 0.257 RESID 20 (Q): N 118.310 118.310 116.024 2.286 RESID 20 (Q): HA 3.940 3.940 4.095 -0.155 RESID 20 (Q): CA 56.630 56.630 57.163 -0.533 RESID 20 (Q): CB 26.130 26.130 25.860 0.270 RESID 20 (Q): H 7.850 7.850 7.715 0.135 RESID 21 (T): N 115.810 115.810 112.689 3.121 RESID 21 (T): HA 4.920 4.920 4.680 0.240 RESID 21 (T): CA 58.730 58.730 60.197 -1.467 RESID 21 (T): CB 70.330 70.330 70.778 -0.448 RESID 21 (T): H 8.210 8.210 8.355 -0.145 RESID 22 (T): N 112.810 112.810 113.057 -0.247 RESID 22 (T): HA 4.860 4.860 4.756 0.104 RESID 22 (T): CA 59.830 59.830 59.752 0.078 RESID 22 (T): CB 74.030 74.030 71.144 2.885 RESID 22 (T): H 8.620 8.620 7.988 0.632 RESID 23 (I): N 124.310 124.310 117.142 7.168 RESID 23 (I): HA 3.660 3.660 3.803 -0.143 RESID 23 (I): CA 62.730 62.730 63.023 -0.292 RESID 23 (I): CB 38.230 38.230 37.441 0.790 RESID 23 (I): H 9.020 9.020 8.279 0.741 RESID 24 (H): N 119.210 119.210 117.518 1.692 RESID 24 (H): HA 4.380 4.380 4.792 -0.412 RESID 24 (H): CA 56.430 56.430 56.242 0.188 RESID 24 (H): CB 30.730 30.730 27.569 3.161 RESID 24 (H): H 6.870 6.870 7.848 -0.978 RESID 25 (D): N 116.510 116.510 119.489 -2.979 RESID 25 (D): HA 4.750 4.750 4.589 0.161 RESID 25 (D): CA 54.430 54.430 54.706 -0.276 RESID 25 (D): CB 44.330 44.330 42.704 1.626 RESID 25 (D): H 7.220 7.220 7.998 -0.778 RESID 26 (I): N 123.310 123.310 123.111 0.199 RESID 26 (I): HA 3.900 3.900 3.966 -0.066 RESID 26 (I): CA 63.130 63.130 62.396 0.734 RESID 26 (I): CB 37.930 37.930 38.496 -0.566 RESID 26 (I): H 7.690 7.690 7.517 0.173 RESID 27 (I): N 130.910 130.910 129.711 1.199 RESID 27 (I): HA 4.360 4.360 4.237 0.123 RESID 27 (I): CA 58.830 58.830 59.505 -0.675 RESID 27 (I): CB 37.730 37.730 37.665 0.065 RESID 27 (I): H 8.230 8.230 8.193 0.037 RESID 28 (L): N 129.310 129.310 129.203 0.107 RESID 28 (L): HA 4.650 4.650 4.556 0.094 RESID 28 (L): CA 52.530 52.530 53.258 -0.728 RESID 28 (L): CB 48.330 48.330 46.007 2.323 RESID 28 (L): H 8.450 8.450 8.550 -0.100 RESID 29 (E): N 121.810 121.810 119.079 2.731 RESID 29 (E): HA 4.660 4.660 4.946 -0.286 RESID 29 (E): CA 53.730 53.730 53.401 0.329 RESID 29 (E): CB 32.930 32.930 31.790 1.140 RESID 29 (E): H 8.820 8.820 8.514 0.306 RESID 30 (C): N 125.510 125.510 120.512 4.998 RESID 30 (C): HA 4.030 4.030 5.119 -1.089 RESID 30 (C): CA 58.230 58.230 59.421 -1.191 RESID 30 (C): CB 31.830 31.830 28.169 3.661 RESID 30 (C): H 8.240 8.240 8.830 -0.590 RESID 31 (V): N 132.310 132.310 126.604 5.706 RESID 31 (V): HA 3.080 3.080 3.156 -0.076 RESID 31 (V): CA 64.330 64.330 64.277 0.053 RESID 31 (V): CB 31.630 31.630 32.076 -0.446 RESID 31 (V): H 8.880 8.880 8.143 0.737 RESID 32 (Y): N 124.210 124.210 115.339 8.871 RESID 32 (Y): HA 4.450 4.450 4.476 -0.026 RESID 32 (Y): CA 61.030 61.030 60.667 0.363 RESID 32 (Y): CB 40.030 40.030 39.602 0.428 RESID 32 (Y): H 8.620 8.620 7.396 1.224 RESID 33 (C): N 119.810 119.810 116.120 3.690 RESID 33 (C): HA 4.800 4.800 4.395 0.405 RESID 33 (C): CA 59.330 59.330 59.077 0.253 RESID 33 (C): CB 32.230 32.230 27.228 5.002 RESID 33 (C): H 8.090 8.090 7.666 0.424 RESID 34 (K): N 119.810 119.810 116.397 3.413 RESID 34 (K): HA 4.160 4.160 4.176 -0.016 RESID 34 (K): CA 57.830 57.830 57.197 0.633 RESID 34 (K): CB 29.230 29.230 30.831 -1.601 RESID 34 (K): H 7.870 7.870 7.563 0.307 RESID 35 (Q): N 120.610 120.610 116.789 3.821 RESID 35 (Q): HA 4.370 4.370 4.586 -0.216 RESID 35 (Q): CA 55.430 55.430 54.533 0.897 RESID 35 (Q): CB 29.730 29.730 30.126 -0.396 RESID 35 (Q): H 8.250 8.250 8.044 0.206 RESID 36 (Q): N 123.610 123.610 122.204 1.406 RESID 36 (Q): HA 4.360 4.360 4.261 0.099 RESID 36 (Q): CA 56.830 56.830 56.406 0.424 RESID 36 (Q): CB 29.430 29.430 28.991 0.439 RESID 36 (Q): H 8.630 8.630 8.549 0.081 RESID 37 (L): N 131.410 131.410 127.054 4.356 RESID 37 (L): HA 4.100 4.100 4.254 -0.154 RESID 37 (L): CA 57.230 57.230 55.252 1.978 RESID 37 (L): CB 42.130 42.130 42.749 -0.619 RESID 37 (L): H 8.830 8.830 8.573 0.257 RESID 38 (L): N 126.410 126.410 122.741 3.669 RESID 38 (L): HA 4.290 4.290 4.641 -0.351 RESID 38 (L): CA 54.330 54.330 53.603 0.727 RESID 38 (L): CB 42.930 42.930 44.495 -1.565 RESID 38 (L): H 9.780 9.780 8.271 1.509 RESID 39 (R): N 126.610 126.610 121.576 5.034 RESID 39 (R): HA 3.450 3.450 3.823 -0.373 RESID 39 (R): CA 57.930 57.930 59.824 -1.894 RESID 39 (R): CB 27.030 27.030 29.826 -2.796 RESID 39 (R): H 8.880 8.880 8.704 0.176 RESID 40 (R): N 116.410 116.410 118.886 -2.476 RESID 40 (R): HA 4.000 4.000 3.951 0.049 RESID 40 (R): CA 58.530 58.530 59.521 -0.991 RESID 40 (R): CB 32.830 32.830 29.617 3.213 RESID 40 (R): H 8.590 8.590 8.512 0.078 RESID 41 (E): N 117.710 117.710 118.544 -0.834 RESID 41 (E): HA 4.260 4.260 4.223 0.037 RESID 41 (E): CA 58.930 58.930 58.865 0.065 RESID 41 (E): CB 30.530 30.530 28.586 1.944 RESID 41 (E): H 6.800 6.800 7.843 -1.043 RESID 42 (V): N 124.710 124.710 121.299 3.411 RESID 42 (V): HA 3.180 3.180 3.671 -0.491 RESID 42 (V): CA 67.530 67.530 66.533 0.997 RESID 42 (V): CB 31.330 31.330 31.873 -0.543 RESID 42 (V): H 7.760 7.760 8.167 -0.407 RESID 43 (Y): N 118.310 118.310 118.745 -0.435 RESID 43 (Y): HA 4.190 4.190 4.304 -0.114 RESID 43 (Y): CA 59.130 59.130 58.596 0.534 RESID 43 (Y): CB 38.730 38.730 37.426 1.304 RESID 43 (Y): H 7.600 7.600 8.033 -0.433 RESID 44 (D): N 120.910 120.910 120.618 0.292 RESID 44 (D): HA 4.710 4.710 4.414 0.296 RESID 44 (D): CA 58.030 58.030 58.258 -0.228 RESID 44 (D): CB 40.830 40.830 40.883 -0.053 RESID 44 (D): H 8.660 8.660 7.878 0.782 RESID 45 (F): N 125.310 125.310 120.384 4.926 RESID 45 (F): HA 3.930 3.930 4.219 -0.289 RESID 45 (F): CA 62.630 62.630 61.273 1.357 RESID 45 (F): CB 39.030 39.030 39.358 -0.327 RESID 45 (F): H 8.250 8.250 8.167 0.083 RESID 46 (A): N 119.710 119.710 120.616 -0.906 RESID 46 (A): HA 4.500 4.500 4.296 0.204 RESID 46 (A): CA 54.130 54.130 53.433 0.697 RESID 46 (A): CB 18.730 18.730 18.694 0.036 RESID 46 (A): H 7.790 7.790 7.526 0.264 RESID 47 (F): N 123.210 123.210 118.313 4.897 RESID 47 (F): HA 4.550 4.550 4.334 0.216 RESID 47 (F): CA 60.530 60.530 60.443 0.087 RESID 47 (F): CB 39.030 39.030 39.827 -0.797 RESID 47 (F): H 9.040 9.040 8.086 0.954 RESID 48 (R): N 119.810 119.810 117.881 1.929 RESID 48 (R): HA 4.050 4.050 4.482 -0.432 RESID 48 (R): CA 57.130 57.130 54.056 3.074 RESID 48 (R): CB 31.030 31.030 32.262 -1.232 RESID 48 (R): H 8.100 8.100 7.453 0.647 RESID 49 (D): N 120.910 120.910 120.938 -0.028 RESID 49 (D): HA 4.450 4.450 4.627 -0.177 RESID 49 (D): CA 54.530 54.530 54.059 0.471 RESID 49 (D): CB 39.930 39.930 40.234 -0.304 RESID 49 (D): H 8.010 8.010 8.566 -0.556 RESID 50 (L): N 118.510 118.510 123.441 -4.931 RESID 50 (L): HA 4.170 4.170 4.489 -0.319 RESID 50 (L): CA 54.230 54.230 53.566 0.663 RESID 50 (L): CB 41.230 41.230 45.412 -4.182 RESID 50 (L): H 6.720 6.720 7.730 -1.010 RESID 51 (C): N 117.410 117.410 118.585 -1.175 RESID 51 (C): HA 4.910 4.910 5.345 -0.434 RESID 51 (C): CA 58.730 58.730 57.344 1.386 RESID 51 (C): CB 28.730 28.730 31.841 -3.111 RESID 51 (C): H 8.030 8.030 8.458 -0.428 RESID 52 (I): N 125.110 125.110 123.690 1.420 RESID 52 (I): HA 3.990 3.990 4.266 -0.276 RESID 52 (I): CA 59.930 59.930 61.967 -2.037 RESID 52 (I): CB 37.730 37.730 38.583 -0.853 RESID 52 (I): H 8.450 8.450 8.579 -0.129 RESID 53 (V): N 127.010 127.010 123.712 3.298 RESID 53 (V): HA 4.350 4.350 4.449 -0.099 RESID 53 (V): CA 60.630 60.630 61.094 -0.464 RESID 53 (V): CB 34.230 34.230 32.263 1.967 RESID 53 (V): H 8.120 8.120 8.221 -0.101 RESID 54 (Y): N 125.010 125.010 128.076 -3.066 RESID 54 (Y): HA 5.380 5.380 5.098 0.282 RESID 54 (Y): CA 57.430 57.430 57.641 -0.210 RESID 54 (Y): CB 41.030 41.030 39.115 1.915 RESID 54 (Y): H 8.710 8.710 8.836 -0.126 RESID 55 (R): N 123.810 123.810 126.330 -2.520 RESID 55 (R): HA 4.630 4.630 4.364 0.266 RESID 55 (R): CA 55.330 55.330 55.616 -0.286 RESID 55 (R): CB 32.830 32.830 30.063 2.767 RESID 55 (R): H 8.860 8.860 8.494 0.366 RESID 56 (D): N 129.110 129.110 126.423 2.687 RESID 56 (D): HA 4.300 4.300 4.291 0.009 RESID 56 (D): CA 55.730 55.730 56.467 -0.737 RESID 56 (D): CB 40.130 40.130 39.902 0.228 RESID 56 (D): H 9.630 9.630 8.971 0.659 RESID 57 (G): N 104.510 104.510 108.078 -3.568 RESID 57 (G): CA 45.630 45.630 44.954 0.676 RESID 57 (G): H 8.710 8.710 8.397 0.313 RESID 58 (N): N 122.110 122.110 119.192 2.918 RESID 58 (N): HA 5.380 5.380 5.165 0.215 RESID 58 (N): CA 50.330 50.330 50.113 0.217 RESID 58 (N): CB 40.430 40.430 41.502 -1.073 RESID 58 (N): H 8.130 8.130 7.926 0.204 RESID 59 (P): HA 3.770 3.770 3.392 0.378 RESID 59 (P): CA 62.030 62.030 62.524 -0.494 RESID 59 (P): CB 33.430 33.430 31.046 2.384 RESID 60 (Y): N 119.910 119.910 123.535 -3.625 RESID 60 (Y): HA 4.350 4.350 4.719 -0.369 RESID 60 (Y): CA 58.130 58.130 56.781 1.349 RESID 60 (Y): CB 43.430 43.430 42.578 0.852 RESID 60 (Y): H 8.580 8.580 8.200 0.380 RESID 61 (A): N 123.710 123.710 121.132 2.578 RESID 61 (A): HA 4.380 4.380 4.689 -0.309 RESID 61 (A): CA 49.330 49.330 49.165 0.165 RESID 61 (A): CB 20.230 20.230 21.727 -1.497 RESID 61 (A): H 7.980 7.980 8.840 -0.860 RESID 62 (V): N 120.610 120.610 119.328 1.282 RESID 62 (V): HA 5.480 5.480 4.266 1.214 RESID 62 (V): CA 61.330 61.330 61.791 -0.461 RESID 62 (V): CB 36.230 36.230 32.567 3.663 RESID 62 (V): H 6.330 6.330 8.442 -2.112 RESID 63 (C): N 130.310 130.310 124.537 5.773 RESID 63 (C): HA 4.560 4.560 4.686 -0.126 RESID 63 (C): CA 58.430 58.430 57.164 1.266 RESID 63 (C): CB 31.030 31.030 30.116 0.914 RESID 63 (C): H 9.420 9.420 8.681 0.739 RESID 64 (D): N 121.110 121.110 119.946 1.164 RESID 64 (D): HA 4.410 4.410 4.447 -0.037 RESID 64 (D): CA 58.430 58.430 57.608 0.822 RESID 64 (D): CB 42.530 42.530 40.966 1.564 RESID 64 (D): H 9.040 9.040 8.996 0.044 RESID 65 (K): N 121.910 121.910 119.670 2.240 RESID 65 (K): HA 3.990 3.990 4.381 -0.391 RESID 65 (K): CA 60.130 60.130 58.904 1.226 RESID 65 (K): CB 32.830 32.830 32.850 -0.020 RESID 65 (K): H 8.330 8.330 7.575 0.755 RESID 66 (C): N 125.510 125.510 119.700 5.810 RESID 66 (C): HA 4.110 4.110 4.508 -0.398 RESID 66 (C): CA 63.730 63.730 61.859 1.871 RESID 66 (C): CB 30.630 30.630 25.812 4.818 RESID 66 (C): H 8.690 8.690 7.892 0.798 RESID 67 (L): N 125.110 125.110 121.499 3.611 RESID 67 (L): HA 4.030 4.030 4.148 -0.118 RESID 67 (L): CA 58.630 58.630 57.974 0.656 RESID 67 (L): CB 42.230 42.230 42.143 0.087 RESID 67 (L): H 8.460 8.460 8.261 0.199 RESID 68 (K): N 119.210 119.210 118.048 1.162 RESID 68 (K): HA 3.980 3.980 4.144 -0.164 RESID 68 (K): CA 59.030 59.030 58.337 0.693 RESID 68 (K): CB 32.230 32.230 32.339 -0.109 RESID 68 (K): H 7.830 7.830 7.839 -0.009 RESID 69 (F): N 121.710 121.710 118.764 2.946 RESID 69 (F): HA 4.270 4.270 4.201 0.069 RESID 69 (F): CA 60.130 60.130 60.399 -0.269 RESID 69 (F): CB 39.430 39.430 39.506 -0.076 RESID 69 (F): H 7.810 7.810 7.409 0.401 N HA C CA CB H RESID 3 (Q): 0.368 -0.258 ----- 1.723 -0.249 0.181 RESID 4 (D): 5.011 0.457 ----- -2.034 0.227 -0.038 RESID 5 (P): ----- -0.241 ----- 0.870 0.077 ----- RESID 6 (Q): 1.251 0.077 ----- 0.425 1.514 0.966 RESID 7 (E): -0.521 -0.131 ----- 1.135 -0.550 -1.215 RESID 8 (R): 5.875 0.151 ----- -1.656 1.448 -1.183 RESID 9 (P): ----- -0.213 ----- 1.154 0.092 ----- RESID 10 (R): 4.864 -0.063 ----- 1.175 1.801 -0.087 RESID 11 (K): -0.810 0.298 ----- -0.719 1.542 0.218 RESID 12 (L): -3.068 -0.099 ----- -0.110 0.660 0.890 RESID 13 (P): ----- 0.098 ----- 1.476 -0.457 ----- RESID 14 (Q): 0.740 -0.053 ----- 1.129 -0.317 -0.481 RESID 15 (L): 2.012 -0.164 ----- 0.707 0.289 -0.026 RESID 16 (C): 0.938 -0.322 ----- 1.172 -0.175 0.150 RESID 17 (T): 1.632 -0.142 ----- 0.563 0.423 0.031 RESID 18 (E): 3.781 -0.166 ----- 0.708 0.073 0.256 RESID 19 (L): 0.947 -0.184 ----- -0.054 -0.050 0.257 RESID 20 (Q): 2.286 -0.155 ----- -0.533 0.270 0.135 RESID 21 (T): 3.121 0.240 ----- -1.467 -0.448 -0.145 RESID 22 (T): -0.247 0.104 ----- 0.078 2.885 0.632 RESID 23 (I): 7.168 -0.143 ----- -0.292 0.790 0.741 RESID 24 (H): 1.692 -0.412 ----- 0.188 3.161 -0.978 RESID 25 (D): -2.979 0.161 ----- -0.276 1.626 -0.778 RESID 26 (I): 0.199 -0.066 ----- 0.734 -0.566 0.173 RESID 27 (I): 1.199 0.123 ----- -0.675 0.065 0.037 RESID 28 (L): 0.107 0.094 ----- -0.728 2.323 -0.100 RESID 29 (E): 2.731 -0.286 ----- 0.329 1.140 0.306 RESID 30 (C): 4.998 -1.089 ----- -1.191 3.661 -0.590 RESID 31 (V): 5.706 -0.076 ----- 0.053 -0.446 0.737 RESID 32 (Y): 8.871 -0.026 ----- 0.363 0.428 1.224 RESID 33 (C): 3.690 0.405 ----- 0.253 5.002 0.424 RESID 34 (K): 3.413 -0.016 ----- 0.633 -1.601 0.307 RESID 35 (Q): 3.821 -0.216 ----- 0.897 -0.396 0.206 RESID 36 (Q): 1.406 0.099 ----- 0.424 0.439 0.081 RESID 37 (L): 4.356 -0.154 ----- 1.978 -0.619 0.257 RESID 38 (L): 3.669 -0.351 ----- 0.727 -1.565 1.509 RESID 39 (R): 5.034 -0.373 ----- -1.894 -2.796 0.176 RESID 40 (R): -2.476 0.049 ----- -0.991 3.213 0.078 RESID 41 (E): -0.834 0.037 ----- 0.065 1.944 -1.043 RESID 42 (V): 3.411 -0.491 ----- 0.997 -0.543 -0.407 RESID 43 (Y): -0.435 -0.114 ----- 0.534 1.304 -0.433 RESID 44 (D): 0.292 0.296 ----- -0.228 -0.053 0.782 RESID 45 (F): 4.926 -0.289 ----- 1.357 -0.327 0.083 RESID 46 (A): -0.906 0.204 ----- 0.697 0.036 0.264 RESID 47 (F): 4.897 0.216 ----- 0.087 -0.797 0.954 RESID 48 (R): 1.929 -0.432 ----- 3.074 -1.232 0.647 RESID 49 (D): -0.028 -0.177 ----- 0.471 -0.304 -0.556 RESID 50 (L): -4.931 -0.319 ----- 0.663 -4.182 -1.010 RESID 51 (C): -1.175 -0.434 ----- 1.386 -3.111 -0.428 RESID 52 (I): 1.420 -0.276 ----- -2.037 -0.853 -0.129 RESID 53 (V): 3.298 -0.099 ----- -0.464 1.967 -0.101 RESID 54 (Y): -3.066 0.282 ----- -0.210 1.915 -0.126 RESID 55 (R): -2.520 0.266 ----- -0.286 2.767 0.366 RESID 56 (D): 2.687 0.009 ----- -0.737 0.228 0.659 RESID 57 (G): -3.568 ----- ----- 0.676 ----- 0.313 RESID 58 (N): 2.918 0.215 ----- 0.217 -1.073 0.204 RESID 59 (P): ----- 0.378 ----- -0.494 2.384 ----- RESID 60 (Y): -3.625 -0.369 ----- 1.349 0.852 0.380 RESID 61 (A): 2.578 -0.309 ----- 0.165 -1.497 -0.860 RESID 62 (V): 1.282 1.214 ----- -0.461 3.663 -2.112 RESID 63 (C): 5.773 -0.126 ----- 1.266 0.914 0.739 RESID 64 (D): 1.164 -0.037 ----- 0.822 1.564 0.044 RESID 65 (K): 2.240 -0.391 ----- 1.226 -0.020 0.755 RESID 66 (C): 5.810 -0.398 ----- 1.871 4.818 0.798 RESID 67 (L): 3.611 -0.118 ----- 0.656 0.087 0.199 RESID 68 (K): 1.162 -0.164 ----- 0.693 -0.109 -0.009 RESID 69 (F): 2.946 0.069 ----- -0.269 -0.076 0.401 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 64 Average Difference: -1.734 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 69 Average Difference: 0.075 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 68 Average Difference: -0.283 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 67 Average Difference: -0.455 +/- 1.729 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 64 Average Difference: -0.072 +/- 0.637 ppm