For BMRB entry 18832: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 116.313 0.087 RESID 2 (T): HA 4.120 4.120 4.626 -0.506 RESID 2 (T): CA 62.100 62.100 61.382 0.718 RESID 2 (T): CB 69.440 69.440 69.749 -0.309 RESID 2 (T): H 8.150 8.150 7.993 0.157 RESID 3 (R): HA 4.310 4.310 4.634 -0.324 RESID 3 (R): CA 55.750 55.750 55.618 0.132 RESID 3 (R): CB 30.620 30.620 31.030 -0.410 RESID 4 (W): N 123.300 123.300 124.784 -1.484 RESID 4 (W): HA 4.480 4.480 4.761 -0.281 RESID 4 (W): CA 57.560 57.560 55.728 1.832 RESID 4 (W): CB 29.490 29.490 30.297 -0.807 RESID 4 (W): H 8.108 8.108 8.659 -0.551 RESID 5 (V): HA 4.570 4.570 4.290 0.280 RESID 5 (V): CB 30.840 30.840 32.418 -1.578 RESID 6 (P): HA 4.810 4.810 4.692 0.118 RESID 6 (P): CB 32.210 32.210 31.332 0.878 RESID 7 (T): HA 4.270 4.270 3.821 0.449 RESID 7 (T): CA 60.890 60.890 63.130 -2.240 RESID 7 (T): CB 70.140 70.140 68.408 1.732 RESID 8 (K): HA 4.440 4.440 4.411 0.029 RESID 8 (K): CA 55.980 55.980 55.237 0.743 RESID 8 (K): CB 35.050 35.050 33.699 1.351 RESID 10 (E): HA 4.580 4.580 4.383 0.197 RESID 10 (E): CA 55.570 55.570 55.400 0.170 RESID 10 (E): CB 30.780 30.780 30.630 0.151 RESID 11 (E): N 122.500 122.500 123.502 -1.002 RESID 11 (E): HA 4.340 4.340 4.260 0.080 RESID 11 (E): CA 57.140 57.140 58.231 -1.091 RESID 11 (E): CB 29.400 29.400 30.358 -0.958 RESID 11 (E): H 8.271 8.271 8.708 -0.437 RESID 12 (K): HA 4.380 4.380 4.154 0.226 RESID 12 (K): CA 55.790 55.790 56.807 -1.017 RESID 12 (K): CB 33.600 33.600 33.784 -0.184 RESID 13 (Y): HA 5.560 5.560 4.614 0.946 RESID 13 (Y): CA 55.860 55.860 55.816 0.044 RESID 13 (Y): CB 42.440 42.440 40.141 2.299 RESID 14 (G): N 105.320 105.320 106.719 -1.399 RESID 14 (G): CA 45.240 45.240 44.843 0.397 RESID 14 (G): H 8.401 8.401 8.839 -0.438 RESID 15 (V): N 118.900 118.900 118.804 0.096 RESID 15 (V): HA 5.341 5.341 4.654 0.687 RESID 15 (V): CA 59.210 59.210 61.264 -2.054 RESID 15 (V): CB 35.740 35.740 36.647 -0.907 RESID 15 (V): H 8.851 8.851 8.557 0.294 RESID 16 (A): N 129.460 129.460 126.118 3.342 RESID 16 (A): HA 5.000 5.000 5.355 -0.355 RESID 16 (A): CA 52.000 52.000 50.103 1.897 RESID 16 (A): CB 19.330 19.330 21.081 -1.751 RESID 16 (A): H 9.113 9.113 8.478 0.635 RESID 17 (F): N 124.070 124.070 120.378 3.692 RESID 17 (F): HA 4.801 4.801 4.960 -0.159 RESID 17 (F): CA 56.230 56.230 55.788 0.442 RESID 17 (F): CB 40.000 40.000 38.891 1.109 RESID 17 (F): H 8.787 8.787 7.937 0.850 RESID 18 (Y): N 118.210 118.210 123.461 -5.251 RESID 18 (Y): HA 4.483 4.483 4.377 0.106 RESID 18 (Y): CA 55.300 55.300 57.313 -2.013 RESID 18 (Y): CB 42.810 42.810 41.876 0.934 RESID 18 (Y): H 7.281 7.281 7.735 -0.454 RESID 19 (N): N 116.800 116.800 119.327 -2.527 RESID 19 (N): HA 4.710 4.710 4.813 -0.103 RESID 19 (N): CA 52.940 52.940 52.820 0.120 RESID 19 (N): CB 39.060 39.060 38.628 0.432 RESID 19 (N): H 8.134 8.134 8.183 -0.049 RESID 20 (Y): N 122.190 122.190 122.531 -0.341 RESID 20 (Y): HA 4.687 4.687 4.458 0.229 RESID 20 (Y): CA 57.720 57.720 58.775 -1.055 RESID 20 (Y): CB 42.250 42.250 39.718 2.532 RESID 20 (Y): H 8.993 8.993 7.944 1.049 RESID 21 (D): N 128.520 128.520 127.691 0.829 RESID 21 (D): HA 4.790 4.790 4.823 -0.033 RESID 21 (D): CA 52.370 52.370 52.425 -0.055 RESID 21 (D): CB 41.130 41.130 42.496 -1.366 RESID 21 (D): H 7.838 7.838 8.271 -0.433 RESID 22 (A): N 125.240 125.240 125.430 -0.190 RESID 22 (A): HA 4.051 4.051 4.681 -0.630 RESID 22 (A): CA 52.940 52.940 53.099 -0.159 RESID 22 (A): CB 20.450 20.450 19.709 0.741 RESID 22 (A): H 8.103 8.103 8.420 -0.317 RESID 23 (R): N 122.190 122.190 121.005 1.185 RESID 23 (R): HA 4.346 4.346 4.467 -0.121 RESID 23 (R): CA 55.490 55.490 55.855 -0.365 RESID 23 (R): CB 30.700 30.700 31.053 -0.353 RESID 23 (R): H 8.887 8.887 8.608 0.279 RESID 24 (G): N 105.320 105.320 106.198 -0.878 RESID 24 (G): CA 44.500 44.500 44.928 -0.428 RESID 24 (G): H 7.258 7.258 7.516 -0.258 RESID 25 (A): N 122.190 122.190 121.527 0.663 RESID 25 (A): HA 4.166 4.166 4.256 -0.090 RESID 25 (A): CA 54.440 54.440 53.904 0.536 RESID 25 (A): CB 18.770 18.770 19.423 -0.653 RESID 25 (A): H 8.627 8.627 8.348 0.279 RESID 26 (D): N 114.690 114.690 117.571 -2.881 RESID 26 (D): HA 4.700 4.700 4.471 0.229 RESID 26 (D): CA 53.870 53.870 55.994 -2.124 RESID 26 (D): CB 40.390 40.390 40.965 -0.576 RESID 26 (D): H 8.955 8.955 8.628 0.327 RESID 27 (E): N 118.910 118.910 117.716 1.194 RESID 27 (E): HA 5.202 5.202 4.378 0.824 RESID 27 (E): CA 54.930 54.930 56.168 -1.238 RESID 27 (E): CB 32.880 32.880 31.672 1.208 RESID 27 (E): H 7.537 7.537 7.928 -0.391 RESID 28 (L): N 121.490 121.490 120.066 1.424 RESID 28 (L): HA 4.756 4.756 4.626 0.130 RESID 28 (L): CA 53.120 53.120 53.755 -0.635 RESID 28 (L): CB 44.500 44.500 45.740 -1.240 RESID 28 (L): H 8.890 8.890 8.454 0.436 RESID 29 (S): N 115.870 115.870 118.966 -3.096 RESID 29 (S): HA 5.009 5.009 4.710 0.299 RESID 29 (S): CA 58.470 58.470 58.694 -0.223 RESID 29 (S): CB 63.690 63.690 63.407 0.283 RESID 29 (S): H 7.948 7.948 8.465 -0.517 RESID 30 (L): N 121.260 121.260 128.340 -7.080 RESID 30 (L): HA 4.776 4.776 4.759 0.017 RESID 30 (L): CA 52.940 52.940 54.104 -1.164 RESID 30 (L): CB 46.370 46.370 45.441 0.929 RESID 30 (L): H 9.500 9.500 8.124 1.376 RESID 31 (Q): N 123.130 123.130 119.060 4.070 RESID 31 (Q): HA 5.065 5.065 5.298 -0.233 RESID 31 (Q): CA 52.940 52.940 53.949 -1.009 RESID 31 (Q): CB 31.190 31.190 33.113 -1.923 RESID 31 (Q): H 9.147 9.147 8.439 0.708 RESID 32 (I): N 120.790 120.790 120.959 -0.169 RESID 32 (I): HA 3.032 3.032 4.083 -1.051 RESID 32 (I): CA 64.250 64.250 63.341 0.909 RESID 32 (I): CB 37.940 37.940 37.886 0.053 RESID 32 (I): H 8.016 8.016 8.361 -0.345 RESID 33 (G): N 115.870 115.870 115.242 0.628 RESID 33 (G): CA 44.500 44.500 44.681 -0.181 RESID 33 (G): H 8.775 8.775 9.029 -0.254 RESID 34 (D): N 122.430 122.430 122.172 0.258 RESID 34 (D): HA 4.634 4.634 4.921 -0.287 RESID 34 (D): CA 55.860 55.860 54.177 1.683 RESID 34 (D): CB 41.310 41.310 42.599 -1.289 RESID 34 (D): H 8.686 8.686 7.871 0.815 RESID 35 (T): N 117.980 117.980 116.530 1.450 RESID 35 (T): HA 5.154 5.154 4.874 0.280 RESID 35 (T): CA 61.450 61.450 61.853 -0.403 RESID 35 (T): CB 69.090 69.090 70.100 -1.010 RESID 35 (T): H 8.392 8.392 8.505 -0.113 RESID 36 (V): N 118.200 118.200 118.655 -0.455 RESID 36 (V): HA 5.152 5.152 4.707 0.445 RESID 36 (V): CA 57.910 57.910 59.800 -1.890 RESID 36 (V): CB 34.190 34.190 34.798 -0.608 RESID 36 (V): H 9.016 9.016 8.511 0.505 RESID 37 (H): N 122.190 122.190 125.837 -3.647 RESID 37 (H): HA 4.811 4.811 4.967 -0.156 RESID 37 (H): CA 52.560 52.560 53.911 -1.351 RESID 37 (H): CB 31.260 31.260 30.780 0.480 RESID 37 (H): H 8.491 8.491 8.767 -0.276 RESID 38 (I): N 126.650 126.650 127.252 -0.602 RESID 38 (I): HA 3.750 3.750 4.147 -0.397 RESID 38 (I): CA 61.640 61.640 62.478 -0.838 RESID 38 (I): CB 38.880 38.880 38.103 0.777 RESID 38 (I): H 8.638 8.638 8.480 0.158 RESID 39 (L): N 126.180 126.180 123.722 2.458 RESID 39 (L): HA 4.380 4.380 4.904 -0.524 RESID 39 (L): CA 55.490 55.490 55.090 0.401 RESID 39 (L): CB 43.750 43.750 44.019 -0.269 RESID 39 (L): H 9.163 9.163 8.992 0.171 RESID 40 (E): N 115.160 115.160 117.066 -1.906 RESID 40 (E): HA 5.020 5.020 4.842 0.178 RESID 40 (E): CA 55.090 55.090 54.680 0.410 RESID 40 (E): CB 35.730 35.730 34.246 1.484 RESID 40 (E): H 7.852 7.852 7.717 0.135 RESID 41 (T): HA 4.270 4.270 4.481 -0.211 RESID 41 (T): CA 61.250 61.250 60.464 0.786 RESID 41 (T): CB 71.410 71.410 70.459 0.951 RESID 42 (Y): HA 4.550 4.550 4.292 0.258 RESID 43 (E): N 124.100 124.100 120.354 3.746 RESID 43 (E): HA 3.740 3.740 4.145 -0.405 RESID 43 (E): H 8.590 8.590 7.878 0.712 RESID 44 (G): N 110.789 110.789 110.305 0.484 RESID 44 (G): CA 45.440 45.440 45.258 0.182 RESID 44 (G): H 8.432 8.432 8.296 0.136 RESID 45 (W): HA 4.690 4.690 4.580 0.110 RESID 45 (W): CA 57.550 57.550 56.133 1.417 RESID 46 (Y): HA 5.600 5.600 4.562 1.038 RESID 46 (Y): CA 54.060 54.060 54.726 -0.666 RESID 46 (Y): CB 42.650 42.650 41.237 1.413 RESID 47 (R): N 118.100 118.100 119.566 -1.466 RESID 47 (R): HA 5.094 5.094 4.944 0.150 RESID 47 (R): CA 54.060 54.060 54.164 -0.104 RESID 47 (R): CB 33.250 33.250 34.490 -1.240 RESID 47 (R): H 8.492 8.492 8.123 0.369 RESID 48 (G): N 114.000 114.000 110.516 3.484 RESID 48 (G): CA 46.560 46.560 46.167 0.393 RESID 48 (G): H 9.183 9.183 8.975 0.208 RESID 49 (Y): N 116.100 116.100 115.133 0.967 RESID 49 (Y): HA 5.373 5.373 5.303 0.070 RESID 49 (Y): CA 55.110 55.110 55.999 -0.889 RESID 49 (Y): CB 40.750 40.750 40.874 -0.124 RESID 49 (Y): H 8.194 8.194 8.140 0.054 RESID 50 (T): N 112.350 112.350 115.228 -2.878 RESID 50 (T): HA 5.105 5.105 4.608 0.497 RESID 50 (T): CA 59.770 59.770 61.487 -1.717 RESID 50 (T): CB 69.460 69.460 69.596 -0.136 RESID 50 (T): H 9.441 9.441 8.810 0.631 RESID 51 (L): N 121.260 121.260 121.446 -0.186 RESID 51 (L): HA 4.236 4.236 4.037 0.199 RESID 51 (L): CA 56.790 56.790 57.480 -0.690 RESID 51 (L): CB 40.000 40.000 41.183 -1.183 RESID 51 (L): H 8.310 8.310 8.299 0.011 RESID 52 (R): N 116.570 116.570 117.250 -0.680 RESID 52 (R): HA 4.250 4.250 4.222 0.028 RESID 52 (R): CA 57.350 57.350 57.167 0.183 RESID 52 (R): CB 30.510 30.510 30.482 0.028 RESID 52 (R): H 8.047 8.047 8.261 -0.214 RESID 53 (K): N 122.660 122.660 119.716 2.944 RESID 53 (K): HA 4.616 4.616 4.528 0.088 RESID 53 (K): CA 54.620 54.620 55.331 -0.711 RESID 53 (K): CB 32.860 32.860 31.625 1.235 RESID 53 (K): H 7.649 7.649 8.044 -0.395 RESID 54 (K): N 125.010 125.010 120.108 4.902 RESID 54 (K): HA 4.090 4.090 4.175 -0.085 RESID 54 (K): CA 58.470 58.470 58.551 -0.081 RESID 54 (K): CB 32.130 32.130 32.581 -0.451 RESID 54 (K): H 8.496 8.496 8.240 0.256 RESID 55 (S): N 110.240 110.240 112.659 -2.419 RESID 55 (S): HA 4.122 4.122 4.258 -0.136 RESID 55 (S): CA 58.960 58.960 60.007 -1.047 RESID 55 (S): CB 63.310 63.310 63.367 -0.057 RESID 55 (S): H 7.857 7.857 8.243 -0.386 RESID 56 (K): N 124.070 124.070 120.102 3.968 RESID 56 (K): HA 4.668 4.668 4.410 0.258 RESID 56 (K): CA 54.810 54.810 55.748 -0.938 RESID 56 (K): CB 33.250 33.250 33.643 -0.393 RESID 56 (K): H 7.473 7.473 7.825 -0.352 RESID 57 (K): N 125.940 125.940 122.433 3.507 RESID 57 (K): HA 5.341 5.341 5.030 0.311 RESID 57 (K): CA 54.620 54.620 54.577 0.043 RESID 57 (K): CB 34.240 34.240 35.443 -1.202 RESID 57 (K): H 8.474 8.474 8.239 0.235 RESID 58 (G): N 109.540 109.540 111.133 -1.593 RESID 58 (G): CA 45.620 45.620 45.291 0.329 RESID 58 (G): H 9.075 9.075 8.904 0.171 RESID 59 (I): N 113.900 113.900 115.201 -1.301 RESID 59 (I): HA 6.000 6.000 5.030 0.970 RESID 59 (I): CA 59.590 59.590 58.418 1.172 RESID 59 (I): CB 41.140 41.140 40.650 0.490 RESID 59 (I): H 8.628 8.628 7.573 1.055 RESID 60 (F): N 117.040 117.040 115.686 1.354 RESID 60 (F): HA 5.120 5.120 5.275 -0.155 RESID 60 (F): CA 54.060 54.060 54.821 -0.760 RESID 60 (F): CB 37.190 37.190 39.525 -2.334 RESID 60 (F): H 8.724 8.724 8.529 0.195 RESID 61 (P): HA 3.480 3.480 4.521 -1.041 RESID 61 (P): CA 62.200 62.200 62.360 -0.160 RESID 61 (P): CB 31.190 31.190 32.411 -1.221 RESID 62 (A): N 124.770 124.770 127.394 -2.624 RESID 62 (A): HA 3.710 3.710 3.882 -0.172 RESID 62 (A): CA 54.370 54.370 54.319 0.051 RESID 62 (A): CB 17.650 17.650 17.726 -0.076 RESID 62 (A): H 7.898 7.898 8.356 -0.458 RESID 63 (S): N 109.700 109.700 115.316 -5.616 RESID 63 (S): HA 4.200 4.200 4.179 0.021 RESID 63 (S): CA 59.400 59.400 60.606 -1.206 RESID 63 (S): CB 62.380 62.380 62.930 -0.550 RESID 63 (S): H 8.030 8.030 8.572 -0.542 RESID 64 (Y): N 120.300 120.300 112.596 7.704 RESID 64 (Y): HA 4.250 4.250 4.471 -0.221 RESID 64 (Y): CA 57.720 57.720 54.947 2.773 RESID 64 (Y): CB 37.560 37.560 37.290 0.270 RESID 64 (Y): H 7.128 7.128 6.971 0.157 RESID 65 (I): N 118.000 118.000 121.248 -3.248 RESID 65 (I): HA 4.810 4.810 4.720 0.090 RESID 65 (I): CA 56.980 56.980 59.260 -2.280 RESID 65 (I): CB 39.630 39.630 38.987 0.643 RESID 65 (I): H 7.671 7.671 7.464 0.207 RESID 66 (H): N 124.300 124.300 126.966 -2.666 RESID 66 (H): HA 5.130 5.130 4.961 0.169 RESID 66 (H): CA 53.060 53.060 54.482 -1.422 RESID 66 (H): CB 30.510 30.510 33.301 -2.791 RESID 66 (H): H 9.159 9.159 8.855 0.304 RESID 67 (L): N 127.580 127.580 127.929 -0.349 RESID 67 (L): HA 4.570 4.570 4.348 0.222 RESID 67 (L): CA 55.300 55.300 56.031 -0.731 RESID 67 (L): CB 42.060 42.060 42.486 -0.426 RESID 67 (L): H 8.992 8.992 8.783 0.209 RESID 68 (K): N 121.900 121.900 123.270 -1.370 RESID 68 (K): HA 4.490 4.490 4.649 -0.159 RESID 68 (K): CA 55.110 55.110 54.189 0.921 RESID 68 (K): CB 34.610 34.610 34.133 0.477 RESID 68 (K): H 8.499 8.499 8.063 0.436 RESID 69 (E): N 122.190 122.190 120.406 1.784 RESID 69 (E): HA 4.280 4.280 4.314 -0.034 RESID 69 (E): CA 56.610 56.610 55.039 1.571 RESID 69 (E): CB 30.330 30.330 28.918 1.412 RESID 69 (E): H 8.569 8.569 8.487 0.082 RESID 70 (A): N 123.370 123.370 121.004 2.366 RESID 70 (A): HA 4.200 4.200 3.810 0.390 RESID 70 (A): CA 51.810 51.810 52.909 -1.099 RESID 70 (A): CB 19.700 19.700 18.836 0.864 RESID 70 (A): H 8.181 8.181 7.947 0.234 RESID 71 (I): N 120.080 120.080 119.476 0.604 RESID 71 (I): HA 4.070 4.070 4.678 -0.608 RESID 71 (I): CA 60.330 60.330 60.287 0.043 RESID 71 (I): CB 38.690 38.690 39.745 -1.055 RESID 71 (I): H 7.776 7.776 8.260 -0.484 RESID 72 (V): N 124.540 124.540 118.946 5.594 RESID 72 (V): HA 4.070 4.070 4.556 -0.486 RESID 72 (V): CA 61.640 61.640 61.407 0.233 RESID 72 (V): CB 32.690 32.690 33.819 -1.129 RESID 72 (V): H 8.089 8.089 8.022 0.067 RESID 73 (E): N 125.940 125.940 124.914 1.026 RESID 73 (E): HA 4.280 4.280 4.426 -0.146 RESID 73 (E): CA 56.610 56.610 56.748 -0.138 RESID 73 (E): CB 30.710 30.710 30.089 0.621 RESID 73 (E): H 8.464 8.464 8.782 -0.318 N HA C CA CB H RESID 3 (R): ----- -0.324 ----- 0.132 -0.410 ----- RESID 4 (W): -1.484 -0.281 ----- 1.832 -0.807 -0.551 RESID 5 (V): ----- 0.280 ----- ----- -1.578 ----- RESID 6 (P): ----- 0.118 ----- ----- 0.878 ----- RESID 7 (T): ----- 0.449 ----- -2.240 1.732 ----- RESID 8 (K): ----- 0.029 ----- 0.743 1.351 ----- RESID 10 (E): ----- 0.197 ----- 0.170 0.151 ----- RESID 11 (E): -1.002 0.080 ----- -1.091 -0.958 -0.437 RESID 12 (K): ----- 0.226 ----- -1.017 -0.184 ----- RESID 13 (Y): ----- 0.946 ----- 0.044 2.299 ----- RESID 14 (G): -1.399 ----- ----- 0.397 ----- -0.438 RESID 15 (V): 0.096 0.687 ----- -2.054 -0.907 0.294 RESID 16 (A): 3.342 -0.355 ----- 1.897 -1.751 0.635 RESID 17 (F): 3.692 -0.159 ----- 0.442 1.109 0.850 RESID 18 (Y): -5.251 0.106 ----- -2.013 0.934 -0.454 RESID 19 (N): -2.527 -0.103 ----- 0.120 0.432 -0.049 RESID 20 (Y): -0.341 0.229 ----- -1.055 2.532 1.049 RESID 21 (D): 0.829 -0.033 ----- -0.055 -1.366 -0.433 RESID 22 (A): -0.190 -0.630 ----- -0.159 0.741 -0.317 RESID 23 (R): 1.185 -0.121 ----- -0.365 -0.353 0.279 RESID 24 (G): -0.878 ----- ----- -0.428 ----- -0.258 RESID 25 (A): 0.663 -0.090 ----- 0.536 -0.653 0.279 RESID 26 (D): -2.881 0.229 ----- -2.124 -0.576 0.327 RESID 27 (E): 1.194 0.824 ----- -1.238 1.208 -0.391 RESID 28 (L): 1.424 0.130 ----- -0.635 -1.240 0.436 RESID 29 (S): -3.096 0.299 ----- -0.223 0.283 -0.517 RESID 30 (L): -7.080 0.017 ----- -1.164 0.929 1.376 RESID 31 (Q): 4.070 -0.233 ----- -1.009 -1.923 0.708 RESID 32 (I): -0.169 -1.051 ----- 0.909 0.053 -0.345 RESID 33 (G): 0.628 ----- ----- -0.181 ----- -0.254 RESID 34 (D): 0.258 -0.287 ----- 1.683 -1.289 0.815 RESID 35 (T): 1.450 0.280 ----- -0.403 -1.010 -0.113 RESID 36 (V): -0.455 0.445 ----- -1.890 -0.608 0.505 RESID 37 (H): -3.647 -0.156 ----- -1.351 0.480 -0.276 RESID 38 (I): -0.602 -0.397 ----- -0.838 0.777 0.158 RESID 39 (L): 2.458 -0.524 ----- 0.401 -0.269 0.171 RESID 40 (E): -1.906 0.178 ----- 0.410 1.484 0.135 RESID 41 (T): ----- -0.211 ----- 0.786 0.951 ----- RESID 42 (Y): ----- 0.258 ----- ----- ----- ----- RESID 43 (E): 3.746 -0.405 ----- ----- ----- 0.712 RESID 44 (G): 0.484 ----- ----- 0.182 ----- 0.136 RESID 45 (W): ----- 0.110 ----- 1.417 ----- ----- RESID 46 (Y): ----- 1.038 ----- -0.666 1.413 ----- RESID 47 (R): -1.466 0.150 ----- -0.104 -1.240 0.369 RESID 48 (G): 3.484 ----- ----- 0.393 ----- 0.208 RESID 49 (Y): 0.967 0.070 ----- -0.889 -0.124 0.054 RESID 50 (T): -2.878 0.497 ----- -1.717 -0.136 0.631 RESID 51 (L): -0.186 0.199 ----- -0.690 -1.183 0.011 RESID 52 (R): -0.680 0.028 ----- 0.183 0.028 -0.214 RESID 53 (K): 2.944 0.088 ----- -0.711 1.235 -0.395 RESID 54 (K): 4.902 -0.085 ----- -0.081 -0.451 0.256 RESID 55 (S): -2.419 -0.136 ----- -1.047 -0.057 -0.386 RESID 56 (K): 3.968 0.258 ----- -0.938 -0.393 -0.352 RESID 57 (K): 3.507 0.311 ----- 0.043 -1.202 0.235 RESID 58 (G): -1.593 ----- ----- 0.329 ----- 0.171 RESID 59 (I): -1.301 0.970 ----- 1.172 0.490 1.055 RESID 60 (F): 1.354 -0.155 ----- -0.760 -2.334 0.195 RESID 61 (P): ----- -1.041 ----- -0.160 -1.221 ----- RESID 62 (A): -2.624 -0.172 ----- 0.051 -0.076 -0.458 RESID 63 (S): -5.616 0.021 ----- -1.206 -0.550 -0.542 RESID 64 (Y): 7.704 -0.221 ----- 2.773 0.270 0.157 RESID 65 (I): -3.248 0.090 ----- -2.280 0.643 0.207 RESID 66 (H): -2.666 0.169 ----- -1.422 -2.791 0.304 RESID 67 (L): -0.349 0.222 ----- -0.731 -0.426 0.209 RESID 68 (K): -1.370 -0.159 ----- 0.921 0.477 0.436 RESID 69 (E): 1.784 -0.034 ----- 1.571 1.412 0.082 RESID 70 (A): 2.366 0.390 ----- -1.099 0.864 0.234 RESID 71 (I): 0.604 -0.608 ----- 0.043 -1.055 -0.484 RESID 72 (V): 5.594 -0.486 ----- 0.233 -1.129 0.067 RESID 73 (E): 1.026 -0.146 ----- -0.138 0.621 -0.318 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 58 Average Difference: -0.112 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 77 Average Difference: -0.002 +/- 0.427 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: 1.082 ppm Count: 67 Average Difference: 0.233 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 62 Average Difference: 0.077 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 58 Average Difference: -0.102 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 116.025 0.375 RESID 2 (T): HA 4.120 4.120 4.686 -0.566 RESID 2 (T): CA 62.100 62.100 61.559 0.541 RESID 2 (T): CB 69.440 69.440 69.430 0.010 RESID 2 (T): H 8.150 8.150 8.285 -0.135 RESID 3 (R): HA 4.310 4.310 4.224 0.086 RESID 3 (R): CA 55.750 55.750 56.078 -0.327 RESID 3 (R): CB 30.620 30.620 30.889 -0.268 RESID 4 (W): N 123.300 123.300 122.299 1.001 RESID 4 (W): HA 4.480 4.480 4.541 -0.061 RESID 4 (W): CA 57.560 57.560 56.525 1.035 RESID 4 (W): CB 29.490 29.490 29.789 -0.299 RESID 4 (W): H 8.108 8.108 8.355 -0.247 RESID 5 (V): HA 4.570 4.570 4.586 -0.016 RESID 5 (V): CB 30.840 30.840 34.113 -3.273 RESID 6 (P): HA 4.810 4.810 5.250 -0.440 RESID 6 (P): CB 32.210 32.210 32.408 -0.198 RESID 7 (T): HA 4.270 4.270 4.377 -0.107 RESID 7 (T): CA 60.890 60.890 60.675 0.215 RESID 7 (T): CB 70.140 70.140 69.773 0.367 RESID 8 (K): HA 4.440 4.440 4.468 -0.028 RESID 8 (K): CA 55.980 55.980 55.164 0.816 RESID 8 (K): CB 35.050 35.050 33.692 1.358 RESID 10 (E): HA 4.580 4.580 4.220 0.360 RESID 10 (E): CA 55.570 55.570 55.670 -0.101 RESID 10 (E): CB 30.780 30.780 30.051 0.729 RESID 11 (E): N 122.500 122.500 118.490 4.010 RESID 11 (E): HA 4.340 4.340 3.890 0.450 RESID 11 (E): CA 57.140 57.140 59.178 -2.038 RESID 11 (E): CB 29.400 29.400 28.772 0.628 RESID 11 (E): H 8.271 8.271 8.467 -0.196 RESID 12 (K): HA 4.380 4.380 4.319 0.061 RESID 12 (K): CA 55.790 55.790 56.654 -0.864 RESID 12 (K): CB 33.600 33.600 35.201 -1.601 RESID 13 (Y): HA 5.560 5.560 4.561 0.999 RESID 13 (Y): CA 55.860 55.860 55.947 -0.087 RESID 13 (Y): CB 42.440 42.440 39.449 2.991 RESID 14 (G): N 105.320 105.320 106.175 -0.855 RESID 14 (G): CA 45.240 45.240 43.851 1.389 RESID 14 (G): H 8.401 8.401 8.986 -0.585 RESID 15 (V): N 118.900 118.900 118.498 0.402 RESID 15 (V): HA 5.341 5.341 4.605 0.736 RESID 15 (V): CA 59.210 59.210 60.751 -1.541 RESID 15 (V): CB 35.740 35.740 36.188 -0.448 RESID 15 (V): H 8.851 8.851 8.816 0.035 RESID 16 (A): N 129.460 129.460 126.168 3.292 RESID 16 (A): HA 5.000 5.000 5.526 -0.526 RESID 16 (A): CA 52.000 52.000 50.096 1.904 RESID 16 (A): CB 19.330 19.330 21.590 -2.260 RESID 16 (A): H 9.113 9.113 8.653 0.460 RESID 17 (F): N 124.070 124.070 120.828 3.242 RESID 17 (F): HA 4.801 4.801 5.138 -0.337 RESID 17 (F): CA 56.230 56.230 55.605 0.625 RESID 17 (F): CB 40.000 40.000 38.838 1.162 RESID 17 (F): H 8.787 8.787 8.286 0.501 RESID 18 (Y): N 118.210 118.210 123.391 -5.181 RESID 18 (Y): HA 4.483 4.483 4.293 0.190 RESID 18 (Y): CA 55.300 55.300 57.216 -1.916 RESID 18 (Y): CB 42.810 42.810 41.883 0.927 RESID 18 (Y): H 7.281 7.281 7.693 -0.412 RESID 19 (N): N 116.800 116.800 119.345 -2.545 RESID 19 (N): HA 4.710 4.710 4.821 -0.111 RESID 19 (N): CA 52.940 52.940 52.669 0.271 RESID 19 (N): CB 39.060 39.060 38.198 0.862 RESID 19 (N): H 8.134 8.134 8.328 -0.194 RESID 20 (Y): N 122.190 122.190 122.202 -0.012 RESID 20 (Y): HA 4.687 4.687 4.462 0.225 RESID 20 (Y): CA 57.720 57.720 59.008 -1.288 RESID 20 (Y): CB 42.250 42.250 39.801 2.449 RESID 20 (Y): H 8.993 8.993 7.912 1.081 RESID 21 (D): N 128.520 128.520 128.265 0.255 RESID 21 (D): HA 4.790 4.790 4.825 -0.035 RESID 21 (D): CA 52.370 52.370 52.921 -0.551 RESID 21 (D): CB 41.130 41.130 43.028 -1.898 RESID 21 (D): H 7.838 7.838 7.979 -0.141 RESID 22 (A): N 125.240 125.240 128.062 -2.822 RESID 22 (A): HA 4.051 4.051 4.510 -0.459 RESID 22 (A): CA 52.940 52.940 53.327 -0.387 RESID 22 (A): CB 20.450 20.450 19.715 0.735 RESID 22 (A): H 8.103 8.103 8.546 -0.443 RESID 23 (R): N 122.190 122.190 122.064 0.126 RESID 23 (R): HA 4.346 4.346 4.325 0.021 RESID 23 (R): CA 55.490 55.490 56.865 -1.375 RESID 23 (R): CB 30.700 30.700 30.913 -0.213 RESID 23 (R): H 8.887 8.887 8.651 0.236 RESID 24 (G): N 105.320 105.320 106.541 -1.221 RESID 24 (G): CA 44.500 44.500 44.379 0.121 RESID 24 (G): H 7.258 7.258 7.611 -0.353 RESID 25 (A): N 122.190 122.190 121.902 0.288 RESID 25 (A): HA 4.166 4.166 4.279 -0.113 RESID 25 (A): CA 54.440 54.440 53.868 0.572 RESID 25 (A): CB 18.770 18.770 19.284 -0.514 RESID 25 (A): H 8.627 8.627 8.343 0.284 RESID 26 (D): N 114.690 114.690 116.664 -1.974 RESID 26 (D): HA 4.700 4.700 4.419 0.281 RESID 26 (D): CA 53.870 53.870 56.327 -2.457 RESID 26 (D): CB 40.390 40.390 41.085 -0.695 RESID 26 (D): H 8.955 8.955 8.488 0.467 RESID 27 (E): N 118.910 118.910 116.990 1.920 RESID 27 (E): HA 5.202 5.202 4.617 0.585 RESID 27 (E): CA 54.930 54.930 55.607 -0.677 RESID 27 (E): CB 32.880 32.880 31.542 1.338 RESID 27 (E): H 7.537 7.537 7.532 0.005 RESID 28 (L): N 121.490 121.490 120.250 1.240 RESID 28 (L): HA 4.756 4.756 4.645 0.111 RESID 28 (L): CA 53.120 53.120 54.219 -1.099 RESID 28 (L): CB 44.500 44.500 44.847 -0.347 RESID 28 (L): H 8.890 8.890 8.602 0.288 RESID 29 (S): N 115.870 115.870 120.396 -4.526 RESID 29 (S): HA 5.009 5.009 4.834 0.175 RESID 29 (S): CA 58.470 58.470 59.210 -0.740 RESID 29 (S): CB 63.690 63.690 63.755 -0.065 RESID 29 (S): H 7.948 7.948 8.514 -0.566 RESID 30 (L): N 121.260 121.260 127.431 -6.171 RESID 30 (L): HA 4.776 4.776 4.719 0.057 RESID 30 (L): CA 52.940 52.940 53.664 -0.724 RESID 30 (L): CB 46.370 46.370 44.494 1.876 RESID 30 (L): H 9.500 9.500 7.888 1.612 RESID 31 (Q): N 123.130 123.130 119.942 3.188 RESID 31 (Q): HA 5.065 5.065 5.153 -0.088 RESID 31 (Q): CA 52.940 52.940 54.023 -1.083 RESID 31 (Q): CB 31.190 31.190 33.059 -1.869 RESID 31 (Q): H 9.147 9.147 8.452 0.695 RESID 32 (I): N 120.790 120.790 120.703 0.087 RESID 32 (I): HA 3.032 3.032 4.155 -1.123 RESID 32 (I): CA 64.250 64.250 63.166 1.084 RESID 32 (I): CB 37.940 37.940 38.087 -0.147 RESID 32 (I): H 8.016 8.016 8.363 -0.347 RESID 33 (G): N 115.870 115.870 114.258 1.612 RESID 33 (G): CA 44.500 44.500 44.837 -0.337 RESID 33 (G): H 8.775 8.775 9.005 -0.230 RESID 34 (D): N 122.430 122.430 121.961 0.469 RESID 34 (D): HA 4.634 4.634 4.873 -0.239 RESID 34 (D): CA 55.860 55.860 54.198 1.662 RESID 34 (D): CB 41.310 41.310 42.639 -1.329 RESID 34 (D): H 8.686 8.686 7.796 0.889 RESID 35 (T): N 117.980 117.980 117.798 0.182 RESID 35 (T): HA 5.154 5.154 4.855 0.299 RESID 35 (T): CA 61.450 61.450 61.992 -0.542 RESID 35 (T): CB 69.090 69.090 69.822 -0.732 RESID 35 (T): H 8.392 8.392 8.509 -0.117 RESID 36 (V): N 118.200 118.200 120.341 -2.141 RESID 36 (V): HA 5.152 5.152 4.513 0.639 RESID 36 (V): CA 57.910 57.910 59.448 -1.538 RESID 36 (V): CB 34.190 34.190 33.954 0.236 RESID 36 (V): H 9.016 9.016 8.488 0.528 RESID 37 (H): N 122.190 122.190 126.022 -3.832 RESID 37 (H): HA 4.811 4.811 4.850 -0.039 RESID 37 (H): CA 52.560 52.560 53.797 -1.237 RESID 37 (H): CB 31.260 31.260 30.392 0.868 RESID 37 (H): H 8.491 8.491 8.314 0.177 RESID 38 (I): N 126.650 126.650 127.761 -1.111 RESID 38 (I): HA 3.750 3.750 4.017 -0.267 RESID 38 (I): CA 61.640 61.640 60.374 1.266 RESID 38 (I): CB 38.880 38.880 35.439 3.441 RESID 38 (I): H 8.638 8.638 8.486 0.152 RESID 39 (L): N 126.180 126.180 127.579 -1.399 RESID 39 (L): HA 4.380 4.380 4.623 -0.243 RESID 39 (L): CA 55.490 55.490 55.898 -0.408 RESID 39 (L): CB 43.750 43.750 43.870 -0.120 RESID 39 (L): H 9.163 9.163 8.031 1.132 RESID 40 (E): N 115.160 115.160 116.456 -1.296 RESID 40 (E): HA 5.020 5.020 4.738 0.282 RESID 40 (E): CA 55.090 55.090 55.795 -0.705 RESID 40 (E): CB 35.730 35.730 34.113 1.617 RESID 40 (E): H 7.852 7.852 8.145 -0.293 RESID 41 (T): HA 4.270 4.270 4.560 -0.290 RESID 41 (T): CA 61.250 61.250 59.406 1.844 RESID 41 (T): CB 71.410 71.410 70.076 1.334 RESID 42 (Y): HA 4.550 4.550 4.381 0.169 RESID 43 (E): N 124.100 124.100 120.751 3.349 RESID 43 (E): HA 3.740 3.740 4.549 -0.809 RESID 43 (E): H 8.590 8.590 8.451 0.139 RESID 44 (G): N 110.789 110.789 112.566 -1.777 RESID 44 (G): CA 45.440 45.440 45.559 -0.119 RESID 44 (G): H 8.432 8.432 8.402 0.030 RESID 45 (W): HA 4.690 4.690 4.544 0.146 RESID 45 (W): CA 57.550 57.550 55.904 1.645 RESID 46 (Y): HA 5.600 5.600 4.782 0.818 RESID 46 (Y): CA 54.060 54.060 54.486 -0.426 RESID 46 (Y): CB 42.650 42.650 41.333 1.317 RESID 47 (R): N 118.100 118.100 122.364 -4.264 RESID 47 (R): HA 5.094 5.094 5.002 0.092 RESID 47 (R): CA 54.060 54.060 54.507 -0.447 RESID 47 (R): CB 33.250 33.250 33.459 -0.209 RESID 47 (R): H 8.492 8.492 8.821 -0.329 RESID 48 (G): N 114.000 114.000 113.468 0.532 RESID 48 (G): CA 46.560 46.560 44.347 2.213 RESID 48 (G): H 9.183 9.183 8.679 0.504 RESID 49 (Y): N 116.100 116.100 115.322 0.778 RESID 49 (Y): HA 5.373 5.373 5.204 0.169 RESID 49 (Y): CA 55.110 55.110 55.594 -0.485 RESID 49 (Y): CB 40.750 40.750 40.344 0.406 RESID 49 (Y): H 8.194 8.194 7.981 0.213 RESID 50 (T): N 112.350 112.350 116.188 -3.838 RESID 50 (T): HA 5.105 5.105 4.534 0.571 RESID 50 (T): CA 59.770 59.770 61.467 -1.697 RESID 50 (T): CB 69.460 69.460 69.845 -0.385 RESID 50 (T): H 9.441 9.441 8.845 0.596 RESID 51 (L): N 121.260 121.260 120.835 0.425 RESID 51 (L): HA 4.236 4.236 4.092 0.144 RESID 51 (L): CA 56.790 56.790 57.355 -0.565 RESID 51 (L): CB 40.000 40.000 40.950 -0.950 RESID 51 (L): H 8.310 8.310 8.135 0.175 RESID 52 (R): N 116.570 116.570 117.607 -1.037 RESID 52 (R): HA 4.250 4.250 4.168 0.082 RESID 52 (R): CA 57.350 57.350 57.678 -0.328 RESID 52 (R): CB 30.510 30.510 30.270 0.240 RESID 52 (R): H 8.047 8.047 8.457 -0.410 RESID 53 (K): N 122.660 122.660 119.299 3.361 RESID 53 (K): HA 4.616 4.616 4.627 -0.011 RESID 53 (K): CA 54.620 54.620 55.289 -0.669 RESID 53 (K): CB 32.860 32.860 31.811 1.049 RESID 53 (K): H 7.649 7.649 7.896 -0.247 RESID 54 (K): N 125.010 125.010 122.507 2.503 RESID 54 (K): HA 4.090 4.090 4.190 -0.100 RESID 54 (K): CA 58.470 58.470 59.112 -0.642 RESID 54 (K): CB 32.130 32.130 32.169 -0.039 RESID 54 (K): H 8.496 8.496 8.427 0.069 RESID 55 (S): N 110.240 110.240 112.422 -2.182 RESID 55 (S): HA 4.122 4.122 4.210 -0.088 RESID 55 (S): CA 58.960 58.960 60.096 -1.136 RESID 55 (S): CB 63.310 63.310 63.330 -0.020 RESID 55 (S): H 7.857 7.857 8.185 -0.328 RESID 56 (K): N 124.070 124.070 120.316 3.754 RESID 56 (K): HA 4.668 4.668 4.388 0.280 RESID 56 (K): CA 54.810 54.810 55.998 -1.188 RESID 56 (K): CB 33.250 33.250 33.836 -0.586 RESID 56 (K): H 7.473 7.473 7.238 0.235 RESID 57 (K): N 125.940 125.940 119.875 6.065 RESID 57 (K): HA 5.341 5.341 5.030 0.311 RESID 57 (K): CA 54.620 54.620 54.932 -0.312 RESID 57 (K): CB 34.240 34.240 36.526 -2.286 RESID 57 (K): H 8.474 8.474 8.185 0.289 RESID 58 (G): N 109.540 109.540 109.676 -0.136 RESID 58 (G): CA 45.620 45.620 44.390 1.230 RESID 58 (G): H 9.075 9.075 8.920 0.155 RESID 59 (I): N 113.900 113.900 115.756 -1.856 RESID 59 (I): HA 6.000 6.000 4.940 1.060 RESID 59 (I): CA 59.590 59.590 58.822 0.768 RESID 59 (I): CB 41.140 41.140 40.759 0.381 RESID 59 (I): H 8.628 8.628 7.977 0.651 RESID 60 (F): N 117.040 117.040 117.255 -0.215 RESID 60 (F): HA 5.120 5.120 5.242 -0.122 RESID 60 (F): CA 54.060 54.060 54.883 -0.823 RESID 60 (F): CB 37.190 37.190 39.699 -2.509 RESID 60 (F): H 8.724 8.724 8.551 0.173 RESID 61 (P): HA 3.480 3.480 4.498 -1.018 RESID 61 (P): CA 62.200 62.200 62.143 0.057 RESID 61 (P): CB 31.190 31.190 32.541 -1.351 RESID 62 (A): N 124.770 124.770 126.381 -1.611 RESID 62 (A): HA 3.710 3.710 3.986 -0.276 RESID 62 (A): CA 54.370 54.370 54.356 0.014 RESID 62 (A): CB 17.650 17.650 18.108 -0.458 RESID 62 (A): H 7.898 7.898 8.266 -0.368 RESID 63 (S): N 109.700 109.700 115.400 -5.700 RESID 63 (S): HA 4.200 4.200 4.264 -0.064 RESID 63 (S): CA 59.400 59.400 60.382 -0.982 RESID 63 (S): CB 62.380 62.380 62.987 -0.607 RESID 63 (S): H 8.030 8.030 8.488 -0.458 RESID 64 (Y): N 120.300 120.300 112.093 8.207 RESID 64 (Y): HA 4.250 4.250 4.519 -0.269 RESID 64 (Y): CA 57.720 57.720 54.516 3.204 RESID 64 (Y): CB 37.560 37.560 37.464 0.096 RESID 64 (Y): H 7.128 7.128 7.085 0.043 RESID 65 (I): N 118.000 118.000 121.560 -3.560 RESID 65 (I): HA 4.810 4.810 4.909 -0.099 RESID 65 (I): CA 56.980 56.980 59.379 -2.399 RESID 65 (I): CB 39.630 39.630 38.856 0.774 RESID 65 (I): H 7.671 7.671 7.495 0.176 RESID 66 (H): N 124.300 124.300 126.932 -2.632 RESID 66 (H): HA 5.130 5.130 4.950 0.180 RESID 66 (H): CA 53.060 53.060 55.053 -1.993 RESID 66 (H): CB 30.510 30.510 32.907 -2.397 RESID 66 (H): H 9.159 9.159 8.905 0.254 RESID 67 (L): N 127.580 127.580 127.693 -0.113 RESID 67 (L): HA 4.570 4.570 4.281 0.289 RESID 67 (L): CA 55.300 55.300 56.162 -0.862 RESID 67 (L): CB 42.060 42.060 42.154 -0.094 RESID 67 (L): H 8.992 8.992 8.541 0.451 RESID 68 (K): N 121.900 121.900 122.172 -0.272 RESID 68 (K): HA 4.490 4.490 4.802 -0.312 RESID 68 (K): CA 55.110 55.110 54.446 0.664 RESID 68 (K): CB 34.610 34.610 36.045 -1.435 RESID 68 (K): H 8.499 8.499 8.146 0.353 RESID 69 (E): N 122.190 122.190 117.910 4.280 RESID 69 (E): HA 4.280 4.280 4.492 -0.212 RESID 69 (E): CA 56.610 56.610 55.572 1.038 RESID 69 (E): CB 30.330 30.330 28.547 1.783 RESID 69 (E): H 8.569 8.569 8.544 0.025 RESID 70 (A): N 123.370 123.370 122.260 1.110 RESID 70 (A): HA 4.200 4.200 4.250 -0.050 RESID 70 (A): CA 51.810 51.810 53.035 -1.225 RESID 70 (A): CB 19.700 19.700 19.130 0.570 RESID 70 (A): H 8.181 8.181 8.164 0.017 RESID 71 (I): N 120.080 120.080 123.163 -3.083 RESID 71 (I): HA 4.070 4.070 4.404 -0.334 RESID 71 (I): CA 60.330 60.330 60.761 -0.431 RESID 71 (I): CB 38.690 38.690 40.101 -1.411 RESID 71 (I): H 7.776 7.776 8.478 -0.702 RESID 72 (V): N 124.540 124.540 124.977 -0.437 RESID 72 (V): HA 4.070 4.070 4.234 -0.164 RESID 72 (V): CA 61.640 61.640 61.658 -0.018 RESID 72 (V): CB 32.690 32.690 34.423 -1.733 RESID 72 (V): H 8.089 8.089 8.199 -0.110 RESID 73 (E): N 125.940 125.940 125.948 -0.008 RESID 73 (E): HA 4.280 4.280 4.828 -0.548 RESID 73 (E): CA 56.610 56.610 56.252 0.358 RESID 73 (E): CB 30.710 30.710 30.731 -0.021 RESID 73 (E): H 8.464 8.464 8.715 -0.251 N HA C CA CB H RESID 3 (R): ----- 0.086 ----- -0.327 -0.268 ----- RESID 4 (W): 1.001 -0.061 ----- 1.035 -0.299 -0.247 RESID 5 (V): ----- -0.016 ----- ----- -3.273 ----- RESID 6 (P): ----- -0.440 ----- ----- -0.198 ----- RESID 7 (T): ----- -0.107 ----- 0.215 0.367 ----- RESID 8 (K): ----- -0.028 ----- 0.816 1.358 ----- RESID 10 (E): ----- 0.360 ----- -0.101 0.729 ----- RESID 11 (E): 4.010 0.450 ----- -2.038 0.628 -0.196 RESID 12 (K): ----- 0.061 ----- -0.864 -1.601 ----- RESID 13 (Y): ----- 0.999 ----- -0.087 2.991 ----- RESID 14 (G): -0.855 ----- ----- 1.389 ----- -0.585 RESID 15 (V): 0.402 0.736 ----- -1.541 -0.448 0.035 RESID 16 (A): 3.292 -0.526 ----- 1.904 -2.260 0.460 RESID 17 (F): 3.242 -0.337 ----- 0.625 1.162 0.501 RESID 18 (Y): -5.181 0.190 ----- -1.916 0.927 -0.412 RESID 19 (N): -2.545 -0.111 ----- 0.271 0.862 -0.194 RESID 20 (Y): -0.012 0.225 ----- -1.288 2.449 1.081 RESID 21 (D): 0.255 -0.035 ----- -0.551 -1.898 -0.141 RESID 22 (A): -2.822 -0.459 ----- -0.387 0.735 -0.443 RESID 23 (R): 0.126 0.021 ----- -1.375 -0.213 0.236 RESID 24 (G): -1.221 ----- ----- 0.121 ----- -0.353 RESID 25 (A): 0.288 -0.113 ----- 0.572 -0.514 0.284 RESID 26 (D): -1.974 0.281 ----- -2.457 -0.695 0.467 RESID 27 (E): 1.920 0.585 ----- -0.677 1.338 0.005 RESID 28 (L): 1.240 0.111 ----- -1.099 -0.347 0.288 RESID 29 (S): -4.526 0.175 ----- -0.740 -0.065 -0.566 RESID 30 (L): -6.171 0.057 ----- -0.724 1.876 1.612 RESID 31 (Q): 3.188 -0.088 ----- -1.083 -1.869 0.695 RESID 32 (I): 0.087 -1.123 ----- 1.084 -0.147 -0.347 RESID 33 (G): 1.612 ----- ----- -0.337 ----- -0.230 RESID 34 (D): 0.469 -0.239 ----- 1.662 -1.329 0.889 RESID 35 (T): 0.182 0.299 ----- -0.542 -0.732 -0.117 RESID 36 (V): -2.141 0.639 ----- -1.538 0.236 0.528 RESID 37 (H): -3.832 -0.039 ----- -1.237 0.868 0.177 RESID 38 (I): -1.111 -0.267 ----- 1.266 3.441 0.152 RESID 39 (L): -1.399 -0.243 ----- -0.408 -0.120 1.132 RESID 40 (E): -1.296 0.282 ----- -0.705 1.617 -0.293 RESID 41 (T): ----- -0.290 ----- 1.844 1.334 ----- RESID 42 (Y): ----- 0.169 ----- ----- ----- ----- RESID 43 (E): 3.349 -0.809 ----- ----- ----- 0.139 RESID 44 (G): -1.777 ----- ----- -0.119 ----- 0.030 RESID 45 (W): ----- 0.146 ----- 1.645 ----- ----- RESID 46 (Y): ----- 0.818 ----- -0.426 1.317 ----- RESID 47 (R): -4.264 0.092 ----- -0.447 -0.209 -0.329 RESID 48 (G): 0.532 ----- ----- 2.213 ----- 0.504 RESID 49 (Y): 0.778 0.169 ----- -0.485 0.406 0.213 RESID 50 (T): -3.838 0.571 ----- -1.697 -0.385 0.596 RESID 51 (L): 0.425 0.144 ----- -0.565 -0.950 0.175 RESID 52 (R): -1.037 0.082 ----- -0.328 0.240 -0.410 RESID 53 (K): 3.361 -0.011 ----- -0.669 1.049 -0.247 RESID 54 (K): 2.503 -0.100 ----- -0.642 -0.039 0.069 RESID 55 (S): -2.182 -0.088 ----- -1.136 -0.020 -0.328 RESID 56 (K): 3.754 0.280 ----- -1.188 -0.586 0.235 RESID 57 (K): 6.065 0.311 ----- -0.312 -2.286 0.289 RESID 58 (G): -0.136 ----- ----- 1.230 ----- 0.155 RESID 59 (I): -1.856 1.060 ----- 0.768 0.381 0.651 RESID 60 (F): -0.215 -0.122 ----- -0.823 -2.509 0.173 RESID 61 (P): ----- -1.018 ----- 0.057 -1.351 ----- RESID 62 (A): -1.611 -0.276 ----- 0.014 -0.458 -0.368 RESID 63 (S): -5.700 -0.064 ----- -0.982 -0.607 -0.458 RESID 64 (Y): 8.207 -0.269 ----- 3.204 0.096 0.043 RESID 65 (I): -3.560 -0.099 ----- -2.399 0.774 0.176 RESID 66 (H): -2.632 0.180 ----- -1.993 -2.397 0.254 RESID 67 (L): -0.113 0.289 ----- -0.862 -0.094 0.451 RESID 68 (K): -0.272 -0.312 ----- 0.664 -1.435 0.353 RESID 69 (E): 4.280 -0.212 ----- 1.038 1.783 0.025 RESID 70 (A): 1.110 -0.050 ----- -1.225 0.570 0.017 RESID 71 (I): -3.083 -0.334 ----- -0.431 -1.411 -0.702 RESID 72 (V): -0.437 -0.164 ----- -0.018 -1.733 -0.110 RESID 73 (E): -0.008 -0.548 ----- 0.358 -0.021 -0.251 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 58 Average Difference: 0.203 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 77 Average Difference: 0.025 +/- 0.434 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: 1.161 ppm Count: 67 Average Difference: 0.212 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 62 Average Difference: 0.052 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 58 Average Difference: -0.097 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 119.177 -2.777 RESID 2 (T): HA 4.120 4.120 4.468 -0.348 RESID 2 (T): CA 62.100 62.100 62.429 -0.329 RESID 2 (T): CB 69.440 69.440 68.680 0.760 RESID 2 (T): H 8.150 8.150 8.420 -0.270 RESID 3 (R): HA 4.310 4.310 4.586 -0.276 RESID 3 (R): CA 55.750 55.750 55.530 0.220 RESID 3 (R): CB 30.620 30.620 31.219 -0.599 RESID 4 (W): N 123.300 123.300 125.746 -2.446 RESID 4 (W): HA 4.480 4.480 4.125 0.355 RESID 4 (W): CA 57.560 57.560 57.075 0.485 RESID 4 (W): CB 29.490 29.490 29.683 -0.193 RESID 4 (W): H 8.108 8.108 8.466 -0.358 RESID 5 (V): HA 4.570 4.570 4.233 0.337 RESID 5 (V): CB 30.840 30.840 32.359 -1.519 RESID 6 (P): HA 4.810 4.810 4.652 0.158 RESID 6 (P): CB 32.210 32.210 31.303 0.907 RESID 7 (T): HA 4.270 4.270 3.806 0.464 RESID 7 (T): CA 60.890 60.890 62.754 -1.864 RESID 7 (T): CB 70.140 70.140 68.160 1.980 RESID 8 (K): HA 4.440 4.440 4.078 0.362 RESID 8 (K): CA 55.980 55.980 57.558 -1.578 RESID 8 (K): CB 35.050 35.050 32.901 2.149 RESID 10 (E): HA 4.580 4.580 4.449 0.131 RESID 10 (E): CA 55.570 55.570 56.185 -0.615 RESID 10 (E): CB 30.780 30.780 30.753 0.027 RESID 11 (E): N 122.500 122.500 120.070 2.430 RESID 11 (E): HA 4.340 4.340 4.404 -0.064 RESID 11 (E): CA 57.140 57.140 56.220 0.920 RESID 11 (E): CB 29.400 29.400 29.451 -0.051 RESID 11 (E): H 8.271 8.271 8.358 -0.087 RESID 12 (K): HA 4.380 4.380 4.350 0.030 RESID 12 (K): CA 55.790 55.790 54.742 1.048 RESID 12 (K): CB 33.600 33.600 34.560 -0.960 RESID 13 (Y): HA 5.560 5.560 4.992 0.568 RESID 13 (Y): CA 55.860 55.860 55.158 0.702 RESID 13 (Y): CB 42.440 42.440 40.463 1.977 RESID 14 (G): N 105.320 105.320 107.259 -1.939 RESID 14 (G): CA 45.240 45.240 43.961 1.279 RESID 14 (G): H 8.401 8.401 8.915 -0.514 RESID 15 (V): N 118.900 118.900 118.374 0.526 RESID 15 (V): HA 5.341 5.341 4.524 0.817 RESID 15 (V): CA 59.210 59.210 60.828 -1.618 RESID 15 (V): CB 35.740 35.740 36.581 -0.841 RESID 15 (V): H 8.851 8.851 8.734 0.117 RESID 16 (A): N 129.460 129.460 126.113 3.347 RESID 16 (A): HA 5.000 5.000 5.295 -0.295 RESID 16 (A): CA 52.000 52.000 49.905 2.095 RESID 16 (A): CB 19.330 19.330 20.998 -1.668 RESID 16 (A): H 9.113 9.113 8.494 0.619 RESID 17 (F): N 124.070 124.070 120.487 3.583 RESID 17 (F): HA 4.801 4.801 4.922 -0.121 RESID 17 (F): CA 56.230 56.230 55.977 0.253 RESID 17 (F): CB 40.000 40.000 38.677 1.323 RESID 17 (F): H 8.787 8.787 7.704 1.083 RESID 18 (Y): N 118.210 118.210 123.249 -5.039 RESID 18 (Y): HA 4.483 4.483 4.373 0.110 RESID 18 (Y): CA 55.300 55.300 57.395 -2.095 RESID 18 (Y): CB 42.810 42.810 42.243 0.567 RESID 18 (Y): H 7.281 7.281 7.735 -0.454 RESID 19 (N): N 116.800 116.800 119.221 -2.421 RESID 19 (N): HA 4.710 4.710 4.879 -0.169 RESID 19 (N): CA 52.940 52.940 52.932 0.007 RESID 19 (N): CB 39.060 39.060 38.838 0.222 RESID 19 (N): H 8.134 8.134 8.443 -0.309 RESID 20 (Y): N 122.190 122.190 122.777 -0.587 RESID 20 (Y): HA 4.687 4.687 4.637 0.050 RESID 20 (Y): CA 57.720 57.720 57.047 0.673 RESID 20 (Y): CB 42.250 42.250 40.554 1.696 RESID 20 (Y): H 8.993 8.993 8.153 0.840 RESID 21 (D): N 128.520 128.520 126.297 2.223 RESID 21 (D): HA 4.790 4.790 4.661 0.129 RESID 21 (D): CA 52.370 52.370 53.006 -0.636 RESID 21 (D): CB 41.130 41.130 43.801 -2.671 RESID 21 (D): H 7.838 7.838 8.299 -0.461 RESID 22 (A): N 125.240 125.240 124.504 0.736 RESID 22 (A): HA 4.051 4.051 4.011 0.040 RESID 22 (A): CA 52.940 52.940 52.782 0.158 RESID 22 (A): CB 20.450 20.450 19.398 1.052 RESID 22 (A): H 8.103 8.103 8.256 -0.153 RESID 23 (R): N 122.190 122.190 121.610 0.580 RESID 23 (R): HA 4.346 4.346 4.534 -0.188 RESID 23 (R): CA 55.490 55.490 55.712 -0.222 RESID 23 (R): CB 30.700 30.700 30.006 0.694 RESID 23 (R): H 8.887 8.887 8.631 0.256 RESID 24 (G): N 105.320 105.320 106.476 -1.156 RESID 24 (G): CA 44.500 44.500 45.294 -0.794 RESID 24 (G): H 7.258 7.258 7.303 -0.045 RESID 25 (A): N 122.190 122.190 121.468 0.722 RESID 25 (A): HA 4.166 4.166 4.330 -0.164 RESID 25 (A): CA 54.440 54.440 53.669 0.770 RESID 25 (A): CB 18.770 18.770 19.387 -0.617 RESID 25 (A): H 8.627 8.627 8.286 0.341 RESID 26 (D): N 114.690 114.690 116.552 -1.862 RESID 26 (D): HA 4.700 4.700 4.474 0.226 RESID 26 (D): CA 53.870 53.870 56.086 -2.216 RESID 26 (D): CB 40.390 40.390 41.146 -0.756 RESID 26 (D): H 8.955 8.955 8.535 0.420 RESID 27 (E): N 118.910 118.910 116.236 2.674 RESID 27 (E): HA 5.202 5.202 4.750 0.452 RESID 27 (E): CA 54.930 54.930 55.371 -0.441 RESID 27 (E): CB 32.880 32.880 32.538 0.342 RESID 27 (E): H 7.537 7.537 7.357 0.180 RESID 28 (L): N 121.490 121.490 119.971 1.519 RESID 28 (L): HA 4.756 4.756 4.699 0.057 RESID 28 (L): CA 53.120 53.120 53.974 -0.854 RESID 28 (L): CB 44.500 44.500 45.355 -0.855 RESID 28 (L): H 8.890 8.890 8.519 0.371 RESID 29 (S): N 115.870 115.870 118.350 -2.480 RESID 29 (S): HA 5.009 5.009 4.452 0.557 RESID 29 (S): CA 58.470 58.470 58.190 0.280 RESID 29 (S): CB 63.690 63.690 64.070 -0.380 RESID 29 (S): H 7.948 7.948 8.325 -0.377 RESID 30 (L): N 121.260 121.260 124.689 -3.429 RESID 30 (L): HA 4.776 4.776 4.804 -0.028 RESID 30 (L): CA 52.940 52.940 54.489 -1.549 RESID 30 (L): CB 46.370 46.370 46.082 0.288 RESID 30 (L): H 9.500 9.500 8.605 0.895 RESID 31 (Q): N 123.130 123.130 119.084 4.046 RESID 31 (Q): HA 5.065 5.065 5.307 -0.242 RESID 31 (Q): CA 52.940 52.940 53.716 -0.776 RESID 31 (Q): CB 31.190 31.190 32.855 -1.665 RESID 31 (Q): H 9.147 9.147 8.444 0.703 RESID 32 (I): N 120.790 120.790 120.114 0.676 RESID 32 (I): HA 3.032 3.032 4.129 -1.097 RESID 32 (I): CA 64.250 64.250 63.126 1.124 RESID 32 (I): CB 37.940 37.940 37.919 0.021 RESID 32 (I): H 8.016 8.016 8.360 -0.344 RESID 33 (G): N 115.870 115.870 115.399 0.471 RESID 33 (G): CA 44.500 44.500 44.884 -0.384 RESID 33 (G): H 8.775 8.775 9.085 -0.310 RESID 34 (D): N 122.430 122.430 122.168 0.262 RESID 34 (D): HA 4.634 4.634 4.983 -0.349 RESID 34 (D): CA 55.860 55.860 53.842 2.018 RESID 34 (D): CB 41.310 41.310 42.361 -1.051 RESID 34 (D): H 8.686 8.686 7.712 0.974 RESID 35 (T): N 117.980 117.980 117.193 0.787 RESID 35 (T): HA 5.154 5.154 4.787 0.367 RESID 35 (T): CA 61.450 61.450 61.978 -0.528 RESID 35 (T): CB 69.090 69.090 69.904 -0.814 RESID 35 (T): H 8.392 8.392 8.460 -0.068 RESID 36 (V): N 118.200 118.200 116.672 1.528 RESID 36 (V): HA 5.152 5.152 4.721 0.431 RESID 36 (V): CA 57.910 57.910 60.361 -2.451 RESID 36 (V): CB 34.190 34.190 34.995 -0.805 RESID 36 (V): H 9.016 9.016 8.800 0.216 RESID 37 (H): N 122.190 122.190 126.162 -3.972 RESID 37 (H): HA 4.811 4.811 4.973 -0.162 RESID 37 (H): CA 52.560 52.560 53.883 -1.323 RESID 37 (H): CB 31.260 31.260 31.176 0.084 RESID 37 (H): H 8.491 8.491 8.771 -0.280 RESID 38 (I): N 126.650 126.650 126.390 0.260 RESID 38 (I): HA 3.750 3.750 3.939 -0.189 RESID 38 (I): CA 61.640 61.640 62.116 -0.476 RESID 38 (I): CB 38.880 38.880 38.071 0.809 RESID 38 (I): H 8.638 8.638 8.568 0.070 RESID 39 (L): N 126.180 126.180 122.976 3.204 RESID 39 (L): HA 4.380 4.380 4.684 -0.304 RESID 39 (L): CA 55.490 55.490 54.962 0.528 RESID 39 (L): CB 43.750 43.750 43.561 0.189 RESID 39 (L): H 9.163 9.163 8.899 0.264 RESID 40 (E): N 115.160 115.160 116.993 -1.833 RESID 40 (E): HA 5.020 5.020 4.823 0.197 RESID 40 (E): CA 55.090 55.090 55.684 -0.594 RESID 40 (E): CB 35.730 35.730 34.047 1.683 RESID 40 (E): H 7.852 7.852 7.726 0.126 RESID 41 (T): HA 4.270 4.270 4.346 -0.076 RESID 41 (T): CA 61.250 61.250 59.442 1.808 RESID 41 (T): CB 71.410 71.410 70.255 1.155 RESID 42 (Y): HA 4.550 4.550 4.321 0.229 RESID 43 (E): N 124.100 124.100 120.794 3.306 RESID 43 (E): HA 3.740 3.740 4.525 -0.785 RESID 43 (E): H 8.590 8.590 8.447 0.143 RESID 44 (G): N 110.789 110.789 112.464 -1.675 RESID 44 (G): CA 45.440 45.440 45.559 -0.119 RESID 44 (G): H 8.432 8.432 8.292 0.140 RESID 45 (W): HA 4.690 4.690 4.662 0.028 RESID 45 (W): CA 57.550 57.550 55.823 1.727 RESID 46 (Y): HA 5.600 5.600 4.625 0.975 RESID 46 (Y): CA 54.060 54.060 54.771 -0.711 RESID 46 (Y): CB 42.650 42.650 41.460 1.190 RESID 47 (R): N 118.100 118.100 120.998 -2.898 RESID 47 (R): HA 5.094 5.094 4.979 0.115 RESID 47 (R): CA 54.060 54.060 54.489 -0.429 RESID 47 (R): CB 33.250 33.250 33.670 -0.420 RESID 47 (R): H 8.492 8.492 8.228 0.264 RESID 48 (G): N 114.000 114.000 113.172 0.828 RESID 48 (G): CA 46.560 46.560 45.696 0.864 RESID 48 (G): H 9.183 9.183 9.137 0.046 RESID 49 (Y): N 116.100 116.100 114.938 1.162 RESID 49 (Y): HA 5.373 5.373 5.083 0.290 RESID 49 (Y): CA 55.110 55.110 56.026 -0.916 RESID 49 (Y): CB 40.750 40.750 40.627 0.123 RESID 49 (Y): H 8.194 8.194 8.307 -0.113 RESID 50 (T): N 112.350 112.350 113.739 -1.389 RESID 50 (T): HA 5.105 5.105 4.786 0.319 RESID 50 (T): CA 59.770 59.770 60.182 -0.412 RESID 50 (T): CB 69.460 69.460 69.736 -0.275 RESID 50 (T): H 9.441 9.441 8.908 0.533 RESID 51 (L): N 121.260 121.260 123.927 -2.667 RESID 51 (L): HA 4.236 4.236 4.001 0.235 RESID 51 (L): CA 56.790 56.790 58.359 -1.569 RESID 51 (L): CB 40.000 40.000 41.810 -1.810 RESID 51 (L): H 8.310 8.310 8.188 0.122 RESID 52 (R): N 116.570 116.570 117.441 -0.871 RESID 52 (R): HA 4.250 4.250 4.135 0.115 RESID 52 (R): CA 57.350 57.350 58.251 -0.901 RESID 52 (R): CB 30.510 30.510 30.469 0.041 RESID 52 (R): H 8.047 8.047 8.495 -0.448 RESID 53 (K): N 122.660 122.660 116.904 5.756 RESID 53 (K): HA 4.616 4.616 4.645 -0.029 RESID 53 (K): CA 54.620 54.620 55.785 -1.165 RESID 53 (K): CB 32.860 32.860 31.997 0.863 RESID 53 (K): H 7.649 7.649 7.556 0.093 RESID 54 (K): N 125.010 125.010 122.772 2.238 RESID 54 (K): HA 4.090 4.090 4.371 -0.281 RESID 54 (K): CA 58.470 58.470 58.295 0.175 RESID 54 (K): CB 32.130 32.130 32.182 -0.052 RESID 54 (K): H 8.496 8.496 8.953 -0.457 RESID 55 (S): N 110.240 110.240 113.813 -3.573 RESID 55 (S): HA 4.122 4.122 4.230 -0.108 RESID 55 (S): CA 58.960 58.960 60.526 -1.566 RESID 55 (S): CB 63.310 63.310 63.373 -0.063 RESID 55 (S): H 7.857 7.857 7.979 -0.122 RESID 56 (K): N 124.070 124.070 121.437 2.633 RESID 56 (K): HA 4.668 4.668 4.339 0.329 RESID 56 (K): CA 54.810 54.810 56.184 -1.375 RESID 56 (K): CB 33.250 33.250 33.851 -0.601 RESID 56 (K): H 7.473 7.473 7.490 -0.017 RESID 57 (K): N 125.940 125.940 120.396 5.544 RESID 57 (K): HA 5.341 5.341 4.909 0.432 RESID 57 (K): CA 54.620 54.620 54.990 -0.370 RESID 57 (K): CB 34.240 34.240 36.273 -2.033 RESID 57 (K): H 8.474 8.474 8.188 0.286 RESID 58 (G): N 109.540 109.540 108.980 0.560 RESID 58 (G): CA 45.620 45.620 44.882 0.738 RESID 58 (G): H 9.075 9.075 8.906 0.169 RESID 59 (I): N 113.900 113.900 115.389 -1.489 RESID 59 (I): HA 6.000 6.000 5.105 0.895 RESID 59 (I): CA 59.590 59.590 58.435 1.155 RESID 59 (I): CB 41.140 41.140 41.450 -0.310 RESID 59 (I): H 8.628 8.628 8.185 0.443 RESID 60 (F): N 117.040 117.040 117.105 -0.065 RESID 60 (F): HA 5.120 5.120 5.503 -0.383 RESID 60 (F): CA 54.060 54.060 54.824 -0.764 RESID 60 (F): CB 37.190 37.190 39.588 -2.398 RESID 60 (F): H 8.724 8.724 8.472 0.252 RESID 61 (P): HA 3.480 3.480 4.714 -1.234 RESID 61 (P): CA 62.200 62.200 62.270 -0.070 RESID 61 (P): CB 31.190 31.190 32.407 -1.217 RESID 62 (A): N 124.770 124.770 127.096 -2.326 RESID 62 (A): HA 3.710 3.710 4.029 -0.319 RESID 62 (A): CA 54.370 54.370 54.101 0.269 RESID 62 (A): CB 17.650 17.650 18.214 -0.564 RESID 62 (A): H 7.898 7.898 8.193 -0.295 RESID 63 (S): N 109.700 109.700 114.022 -4.322 RESID 63 (S): HA 4.200 4.200 4.177 0.023 RESID 63 (S): CA 59.400 59.400 60.144 -0.744 RESID 63 (S): CB 62.380 62.380 62.910 -0.530 RESID 63 (S): H 8.030 8.030 8.425 -0.396 RESID 64 (Y): N 120.300 120.300 114.694 5.606 RESID 64 (Y): HA 4.250 4.250 4.508 -0.258 RESID 64 (Y): CA 57.720 57.720 55.722 1.998 RESID 64 (Y): CB 37.560 37.560 37.671 -0.111 RESID 64 (Y): H 7.128 7.128 6.873 0.255 RESID 65 (I): N 118.000 118.000 121.241 -3.241 RESID 65 (I): HA 4.810 4.810 4.882 -0.072 RESID 65 (I): CA 56.980 56.980 59.264 -2.284 RESID 65 (I): CB 39.630 39.630 39.422 0.208 RESID 65 (I): H 7.671 7.671 7.526 0.145 RESID 66 (H): N 124.300 124.300 127.042 -2.742 RESID 66 (H): HA 5.130 5.130 5.001 0.129 RESID 66 (H): CA 53.060 53.060 54.329 -1.269 RESID 66 (H): CB 30.510 30.510 33.244 -2.734 RESID 66 (H): H 9.159 9.159 8.674 0.485 RESID 67 (L): N 127.580 127.580 127.833 -0.253 RESID 67 (L): HA 4.570 4.570 4.480 0.090 RESID 67 (L): CA 55.300 55.300 55.571 -0.271 RESID 67 (L): CB 42.060 42.060 42.343 -0.283 RESID 67 (L): H 8.992 8.992 8.776 0.216 RESID 68 (K): N 121.900 121.900 123.712 -1.812 RESID 68 (K): HA 4.490 4.490 4.725 -0.235 RESID 68 (K): CA 55.110 55.110 54.503 0.607 RESID 68 (K): CB 34.610 34.610 34.328 0.282 RESID 68 (K): H 8.499 8.499 8.368 0.131 RESID 69 (E): N 122.190 122.190 119.398 2.792 RESID 69 (E): HA 4.280 4.280 4.324 -0.044 RESID 69 (E): CA 56.610 56.610 56.162 0.448 RESID 69 (E): CB 30.330 30.330 28.211 2.119 RESID 69 (E): H 8.569 8.569 8.591 -0.022 RESID 70 (A): N 123.370 123.370 129.005 -5.635 RESID 70 (A): HA 4.200 4.200 4.359 -0.159 RESID 70 (A): CA 51.810 51.810 51.512 0.298 RESID 70 (A): CB 19.700 19.700 19.168 0.532 RESID 70 (A): H 8.181 8.181 7.886 0.295 RESID 71 (I): N 120.080 120.080 124.381 -4.301 RESID 71 (I): HA 4.070 4.070 3.923 0.147 RESID 71 (I): CA 60.330 60.330 61.735 -1.405 RESID 71 (I): CB 38.690 38.690 38.742 -0.052 RESID 71 (I): H 7.776 7.776 8.272 -0.496 RESID 72 (V): N 124.540 124.540 121.804 2.736 RESID 72 (V): HA 4.070 4.070 4.335 -0.265 RESID 72 (V): CA 61.640 61.640 61.709 -0.069 RESID 72 (V): CB 32.690 32.690 32.339 0.351 RESID 72 (V): H 8.089 8.089 8.183 -0.094 RESID 73 (E): N 125.940 125.940 121.718 4.222 RESID 73 (E): HA 4.280 4.280 4.625 -0.345 RESID 73 (E): CA 56.610 56.610 55.741 0.869 RESID 73 (E): CB 30.710 30.710 30.731 -0.021 RESID 73 (E): H 8.464 8.464 7.990 0.474 N HA C CA CB H RESID 3 (R): ----- -0.276 ----- 0.220 -0.599 ----- RESID 4 (W): -2.446 0.355 ----- 0.485 -0.193 -0.358 RESID 5 (V): ----- 0.337 ----- ----- -1.519 ----- RESID 6 (P): ----- 0.158 ----- ----- 0.907 ----- RESID 7 (T): ----- 0.464 ----- -1.864 1.980 ----- RESID 8 (K): ----- 0.362 ----- -1.578 2.149 ----- RESID 10 (E): ----- 0.131 ----- -0.615 0.027 ----- RESID 11 (E): 2.430 -0.064 ----- 0.920 -0.051 -0.087 RESID 12 (K): ----- 0.030 ----- 1.048 -0.960 ----- RESID 13 (Y): ----- 0.568 ----- 0.702 1.977 ----- RESID 14 (G): -1.939 ----- ----- 1.279 ----- -0.514 RESID 15 (V): 0.526 0.817 ----- -1.618 -0.841 0.117 RESID 16 (A): 3.347 -0.295 ----- 2.095 -1.668 0.619 RESID 17 (F): 3.583 -0.121 ----- 0.253 1.323 1.083 RESID 18 (Y): -5.039 0.110 ----- -2.095 0.567 -0.454 RESID 19 (N): -2.421 -0.169 ----- 0.007 0.222 -0.309 RESID 20 (Y): -0.587 0.050 ----- 0.673 1.696 0.840 RESID 21 (D): 2.223 0.129 ----- -0.636 -2.671 -0.461 RESID 22 (A): 0.736 0.040 ----- 0.158 1.052 -0.153 RESID 23 (R): 0.580 -0.188 ----- -0.222 0.694 0.256 RESID 24 (G): -1.156 ----- ----- -0.794 ----- -0.045 RESID 25 (A): 0.722 -0.164 ----- 0.770 -0.617 0.341 RESID 26 (D): -1.862 0.226 ----- -2.216 -0.756 0.420 RESID 27 (E): 2.674 0.452 ----- -0.441 0.342 0.180 RESID 28 (L): 1.519 0.057 ----- -0.854 -0.855 0.371 RESID 29 (S): -2.480 0.557 ----- 0.280 -0.380 -0.377 RESID 30 (L): -3.429 -0.028 ----- -1.549 0.288 0.895 RESID 31 (Q): 4.046 -0.242 ----- -0.776 -1.665 0.703 RESID 32 (I): 0.676 -1.097 ----- 1.124 0.021 -0.344 RESID 33 (G): 0.471 ----- ----- -0.384 ----- -0.310 RESID 34 (D): 0.262 -0.349 ----- 2.018 -1.051 0.974 RESID 35 (T): 0.787 0.367 ----- -0.528 -0.814 -0.068 RESID 36 (V): 1.528 0.431 ----- -2.451 -0.805 0.216 RESID 37 (H): -3.972 -0.162 ----- -1.323 0.084 -0.280 RESID 38 (I): 0.260 -0.189 ----- -0.476 0.809 0.070 RESID 39 (L): 3.204 -0.304 ----- 0.528 0.189 0.264 RESID 40 (E): -1.833 0.197 ----- -0.594 1.683 0.126 RESID 41 (T): ----- -0.076 ----- 1.808 1.155 ----- RESID 42 (Y): ----- 0.229 ----- ----- ----- ----- RESID 43 (E): 3.306 -0.785 ----- ----- ----- 0.143 RESID 44 (G): -1.675 ----- ----- -0.119 ----- 0.140 RESID 45 (W): ----- 0.028 ----- 1.727 ----- ----- RESID 46 (Y): ----- 0.975 ----- -0.711 1.190 ----- RESID 47 (R): -2.898 0.115 ----- -0.429 -0.420 0.264 RESID 48 (G): 0.828 ----- ----- 0.864 ----- 0.046 RESID 49 (Y): 1.162 0.290 ----- -0.916 0.123 -0.113 RESID 50 (T): -1.389 0.319 ----- -0.412 -0.275 0.533 RESID 51 (L): -2.667 0.235 ----- -1.569 -1.810 0.122 RESID 52 (R): -0.871 0.115 ----- -0.901 0.041 -0.448 RESID 53 (K): 5.756 -0.029 ----- -1.165 0.863 0.093 RESID 54 (K): 2.238 -0.281 ----- 0.175 -0.052 -0.457 RESID 55 (S): -3.573 -0.108 ----- -1.566 -0.063 -0.122 RESID 56 (K): 2.633 0.329 ----- -1.375 -0.601 -0.017 RESID 57 (K): 5.544 0.432 ----- -0.370 -2.033 0.286 RESID 58 (G): 0.560 ----- ----- 0.738 ----- 0.169 RESID 59 (I): -1.489 0.895 ----- 1.155 -0.310 0.443 RESID 60 (F): -0.065 -0.383 ----- -0.764 -2.398 0.252 RESID 61 (P): ----- -1.234 ----- -0.070 -1.217 ----- RESID 62 (A): -2.326 -0.319 ----- 0.269 -0.564 -0.295 RESID 63 (S): -4.322 0.023 ----- -0.744 -0.530 -0.396 RESID 64 (Y): 5.606 -0.258 ----- 1.998 -0.111 0.255 RESID 65 (I): -3.241 -0.072 ----- -2.284 0.208 0.145 RESID 66 (H): -2.742 0.129 ----- -1.269 -2.734 0.485 RESID 67 (L): -0.253 0.090 ----- -0.271 -0.283 0.216 RESID 68 (K): -1.812 -0.235 ----- 0.607 0.282 0.131 RESID 69 (E): 2.792 -0.044 ----- 0.448 2.119 -0.022 RESID 70 (A): -5.635 -0.159 ----- 0.298 0.532 0.295 RESID 71 (I): -4.301 0.147 ----- -1.405 -0.052 -0.496 RESID 72 (V): 2.736 -0.265 ----- -0.069 0.351 -0.094 RESID 73 (E): 4.222 -0.345 ----- 0.869 -0.021 0.474 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 58 Average Difference: 0.039 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 77 Average Difference: -0.001 +/- 0.422 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: 1.113 ppm Count: 67 Average Difference: 0.212 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 62 Average Difference: 0.085 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 58 Average Difference: -0.094 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 113.736 2.664 RESID 2 (T): HA 4.120 4.120 4.706 -0.586 RESID 2 (T): CA 62.100 62.100 61.634 0.466 RESID 2 (T): CB 69.440 69.440 69.518 -0.078 RESID 2 (T): H 8.150 8.150 8.156 -0.006 RESID 3 (R): HA 4.310 4.310 4.373 -0.063 RESID 3 (R): CA 55.750 55.750 57.471 -1.721 RESID 3 (R): CB 30.620 30.620 30.727 -0.107 RESID 4 (W): N 123.300 123.300 120.187 3.113 RESID 4 (W): HA 4.480 4.480 4.759 -0.279 RESID 4 (W): CA 57.560 57.560 56.994 0.566 RESID 4 (W): CB 29.490 29.490 30.100 -0.610 RESID 4 (W): H 8.108 8.108 8.121 -0.013 RESID 5 (V): HA 4.570 4.570 4.266 0.304 RESID 5 (V): CB 30.840 30.840 32.807 -1.967 RESID 6 (P): HA 4.810 4.810 4.467 0.343 RESID 6 (P): CB 32.210 32.210 32.687 -0.477 RESID 7 (T): HA 4.270 4.270 3.939 0.331 RESID 7 (T): CA 60.890 60.890 63.543 -2.653 RESID 7 (T): CB 70.140 70.140 68.855 1.285 RESID 8 (K): HA 4.440 4.440 4.327 0.113 RESID 8 (K): CA 55.980 55.980 55.614 0.366 RESID 8 (K): CB 35.050 35.050 33.574 1.476 RESID 10 (E): HA 4.580 4.580 4.334 0.246 RESID 10 (E): CA 55.570 55.570 55.746 -0.176 RESID 10 (E): CB 30.780 30.780 30.487 0.293 RESID 11 (E): N 122.500 122.500 121.371 1.129 RESID 11 (E): HA 4.340 4.340 4.053 0.287 RESID 11 (E): CA 57.140 57.140 58.969 -1.829 RESID 11 (E): CB 29.400 29.400 29.764 -0.364 RESID 11 (E): H 8.271 8.271 8.707 -0.436 RESID 12 (K): HA 4.380 4.380 4.024 0.356 RESID 12 (K): CA 55.790 55.790 56.682 -0.892 RESID 12 (K): CB 33.600 33.600 32.760 0.840 RESID 13 (Y): HA 5.560 5.560 4.788 0.772 RESID 13 (Y): CA 55.860 55.860 56.477 -0.617 RESID 13 (Y): CB 42.440 42.440 41.780 0.660 RESID 14 (G): N 105.320 105.320 106.429 -1.109 RESID 14 (G): CA 45.240 45.240 45.190 0.050 RESID 14 (G): H 8.401 8.401 8.480 -0.079 RESID 15 (V): N 118.900 118.900 122.471 -3.571 RESID 15 (V): HA 5.341 5.341 4.543 0.798 RESID 15 (V): CA 59.210 59.210 60.897 -1.687 RESID 15 (V): CB 35.740 35.740 34.190 1.550 RESID 15 (V): H 8.851 8.851 8.878 -0.027 RESID 16 (A): N 129.460 129.460 126.219 3.241 RESID 16 (A): HA 5.000 5.000 5.083 -0.083 RESID 16 (A): CA 52.000 52.000 49.808 2.192 RESID 16 (A): CB 19.330 19.330 21.754 -2.424 RESID 16 (A): H 9.113 9.113 8.306 0.807 RESID 17 (F): N 124.070 124.070 122.117 1.953 RESID 17 (F): HA 4.801 4.801 5.059 -0.258 RESID 17 (F): CA 56.230 56.230 55.829 0.401 RESID 17 (F): CB 40.000 40.000 38.429 1.571 RESID 17 (F): H 8.787 8.787 7.491 1.296 RESID 18 (Y): N 118.210 118.210 121.286 -3.076 RESID 18 (Y): HA 4.483 4.483 4.412 0.071 RESID 18 (Y): CA 55.300 55.300 57.627 -2.328 RESID 18 (Y): CB 42.810 42.810 42.289 0.521 RESID 18 (Y): H 7.281 7.281 7.688 -0.407 RESID 19 (N): N 116.800 116.800 119.255 -2.455 RESID 19 (N): HA 4.710 4.710 4.839 -0.129 RESID 19 (N): CA 52.940 52.940 52.686 0.254 RESID 19 (N): CB 39.060 39.060 38.471 0.590 RESID 19 (N): H 8.134 8.134 8.288 -0.154 RESID 20 (Y): N 122.190 122.190 121.972 0.218 RESID 20 (Y): HA 4.687 4.687 4.583 0.104 RESID 20 (Y): CA 57.720 57.720 58.264 -0.544 RESID 20 (Y): CB 42.250 42.250 39.895 2.354 RESID 20 (Y): H 8.993 8.993 7.908 1.085 RESID 21 (D): N 128.520 128.520 123.352 5.168 RESID 21 (D): HA 4.790 4.790 4.634 0.156 RESID 21 (D): CA 52.370 52.370 51.868 0.502 RESID 21 (D): CB 41.130 41.130 44.298 -3.168 RESID 21 (D): H 7.838 7.838 7.934 -0.096 RESID 22 (A): N 125.240 125.240 123.719 1.521 RESID 22 (A): HA 4.051 4.051 4.254 -0.203 RESID 22 (A): CA 52.940 52.940 51.519 1.421 RESID 22 (A): CB 20.450 20.450 20.237 0.213 RESID 22 (A): H 8.103 8.103 8.173 -0.070 RESID 23 (R): N 122.190 122.190 120.751 1.439 RESID 23 (R): HA 4.346 4.346 4.397 -0.051 RESID 23 (R): CA 55.490 55.490 56.013 -0.523 RESID 23 (R): CB 30.700 30.700 31.358 -0.658 RESID 23 (R): H 8.887 8.887 8.650 0.237 RESID 24 (G): N 105.320 105.320 106.301 -0.981 RESID 24 (G): CA 44.500 44.500 44.803 -0.303 RESID 24 (G): H 7.258 7.258 7.457 -0.199 RESID 25 (A): N 122.190 122.190 121.575 0.615 RESID 25 (A): HA 4.166 4.166 4.344 -0.178 RESID 25 (A): CA 54.440 54.440 53.826 0.614 RESID 25 (A): CB 18.770 18.770 19.349 -0.579 RESID 25 (A): H 8.627 8.627 8.254 0.373 RESID 26 (D): N 114.690 114.690 116.631 -1.941 RESID 26 (D): HA 4.700 4.700 4.453 0.247 RESID 26 (D): CA 53.870 53.870 56.164 -2.294 RESID 26 (D): CB 40.390 40.390 41.194 -0.804 RESID 26 (D): H 8.955 8.955 8.649 0.306 RESID 27 (E): N 118.910 118.910 116.299 2.611 RESID 27 (E): HA 5.202 5.202 4.828 0.374 RESID 27 (E): CA 54.930 54.930 55.283 -0.353 RESID 27 (E): CB 32.880 32.880 33.166 -0.285 RESID 27 (E): H 7.537 7.537 7.479 0.058 RESID 28 (L): N 121.490 121.490 119.663 1.827 RESID 28 (L): HA 4.756 4.756 4.687 0.069 RESID 28 (L): CA 53.120 53.120 54.094 -0.974 RESID 28 (L): CB 44.500 44.500 45.517 -1.017 RESID 28 (L): H 8.890 8.890 8.629 0.261 RESID 29 (S): N 115.870 115.870 118.798 -2.928 RESID 29 (S): HA 5.009 5.009 4.247 0.762 RESID 29 (S): CA 58.470 58.470 58.889 -0.419 RESID 29 (S): CB 63.690 63.690 63.523 0.167 RESID 29 (S): H 7.948 7.948 8.363 -0.415 RESID 30 (L): N 121.260 121.260 128.166 -6.906 RESID 30 (L): HA 4.776 4.776 4.652 0.124 RESID 30 (L): CA 52.940 52.940 53.594 -0.655 RESID 30 (L): CB 46.370 46.370 44.779 1.591 RESID 30 (L): H 9.500 9.500 8.380 1.120 RESID 31 (Q): N 123.130 123.130 119.770 3.360 RESID 31 (Q): HA 5.065 5.065 5.131 -0.066 RESID 31 (Q): CA 52.940 52.940 53.808 -0.868 RESID 31 (Q): CB 31.190 31.190 33.600 -2.410 RESID 31 (Q): H 9.147 9.147 8.420 0.727 RESID 32 (I): N 120.790 120.790 120.311 0.479 RESID 32 (I): HA 3.032 3.032 4.132 -1.100 RESID 32 (I): CA 64.250 64.250 63.261 0.989 RESID 32 (I): CB 37.940 37.940 37.967 -0.027 RESID 32 (I): H 8.016 8.016 8.261 -0.245 RESID 33 (G): N 115.870 115.870 114.473 1.397 RESID 33 (G): CA 44.500 44.500 44.795 -0.295 RESID 33 (G): H 8.775 8.775 8.927 -0.152 RESID 34 (D): N 122.430 122.430 121.971 0.459 RESID 34 (D): HA 4.634 4.634 4.907 -0.273 RESID 34 (D): CA 55.860 55.860 54.274 1.586 RESID 34 (D): CB 41.310 41.310 42.400 -1.090 RESID 34 (D): H 8.686 8.686 7.790 0.896 RESID 35 (T): N 117.980 117.980 117.286 0.694 RESID 35 (T): HA 5.154 5.154 4.862 0.292 RESID 35 (T): CA 61.450 61.450 62.240 -0.790 RESID 35 (T): CB 69.090 69.090 70.161 -1.071 RESID 35 (T): H 8.392 8.392 8.579 -0.187 RESID 36 (V): N 118.200 118.200 117.431 0.769 RESID 36 (V): HA 5.152 5.152 4.693 0.459 RESID 36 (V): CA 57.910 57.910 59.998 -2.088 RESID 36 (V): CB 34.190 34.190 34.780 -0.590 RESID 36 (V): H 9.016 9.016 9.102 -0.086 RESID 37 (H): N 122.190 122.190 125.058 -2.868 RESID 37 (H): HA 4.811 4.811 4.825 -0.014 RESID 37 (H): CA 52.560 52.560 53.944 -1.384 RESID 37 (H): CB 31.260 31.260 29.952 1.308 RESID 37 (H): H 8.491 8.491 8.744 -0.253 RESID 38 (I): N 126.650 126.650 127.781 -1.131 RESID 38 (I): HA 3.750 3.750 3.974 -0.224 RESID 38 (I): CA 61.640 61.640 62.542 -0.902 RESID 38 (I): CB 38.880 38.880 37.056 1.824 RESID 38 (I): H 8.638 8.638 8.557 0.081 RESID 39 (L): N 126.180 126.180 129.749 -3.569 RESID 39 (L): HA 4.380 4.380 4.574 -0.194 RESID 39 (L): CA 55.490 55.490 55.448 0.042 RESID 39 (L): CB 43.750 43.750 43.501 0.249 RESID 39 (L): H 9.163 9.163 8.327 0.836 RESID 40 (E): N 115.160 115.160 116.366 -1.206 RESID 40 (E): HA 5.020 5.020 4.491 0.529 RESID 40 (E): CA 55.090 55.090 55.198 -0.108 RESID 40 (E): CB 35.730 35.730 33.634 2.096 RESID 40 (E): H 7.852 7.852 8.013 -0.161 RESID 41 (T): HA 4.270 4.270 4.537 -0.267 RESID 41 (T): CA 61.250 61.250 61.386 -0.136 RESID 41 (T): CB 71.410 71.410 70.957 0.453 RESID 42 (Y): HA 4.550 4.550 4.156 0.394 RESID 43 (E): N 124.100 124.100 118.917 5.183 RESID 43 (E): HA 3.740 3.740 4.120 -0.380 RESID 43 (E): H 8.590 8.590 8.456 0.134 RESID 44 (G): N 110.789 110.789 108.083 2.706 RESID 44 (G): CA 45.440 45.440 45.387 0.053 RESID 44 (G): H 8.432 8.432 8.675 -0.243 RESID 45 (W): HA 4.690 4.690 4.595 0.095 RESID 45 (W): CA 57.550 57.550 55.491 2.059 RESID 46 (Y): HA 5.600 5.600 4.574 1.026 RESID 46 (Y): CA 54.060 54.060 54.693 -0.633 RESID 46 (Y): CB 42.650 42.650 41.132 1.518 RESID 47 (R): N 118.100 118.100 123.010 -4.910 RESID 47 (R): HA 5.094 5.094 4.883 0.211 RESID 47 (R): CA 54.060 54.060 54.995 -0.935 RESID 47 (R): CB 33.250 33.250 32.030 1.220 RESID 47 (R): H 8.492 8.492 8.107 0.385 RESID 48 (G): N 114.000 114.000 113.922 0.078 RESID 48 (G): CA 46.560 46.560 43.905 2.655 RESID 48 (G): H 9.183 9.183 8.158 1.025 RESID 49 (Y): N 116.100 116.100 116.925 -0.825 RESID 49 (Y): HA 5.373 5.373 5.089 0.284 RESID 49 (Y): CA 55.110 55.110 55.196 -0.086 RESID 49 (Y): CB 40.750 40.750 39.855 0.895 RESID 49 (Y): H 8.194 8.194 8.244 -0.050 RESID 50 (T): N 112.350 112.350 116.712 -4.362 RESID 50 (T): HA 5.105 5.105 4.486 0.619 RESID 50 (T): CA 59.770 59.770 62.161 -2.391 RESID 50 (T): CB 69.460 69.460 69.760 -0.299 RESID 50 (T): H 9.441 9.441 8.848 0.593 RESID 51 (L): N 121.260 121.260 122.783 -1.523 RESID 51 (L): HA 4.236 4.236 4.161 0.075 RESID 51 (L): CA 56.790 56.790 58.069 -1.279 RESID 51 (L): CB 40.000 40.000 41.171 -1.171 RESID 51 (L): H 8.310 8.310 8.247 0.063 RESID 52 (R): N 116.570 116.570 119.340 -2.770 RESID 52 (R): HA 4.250 4.250 4.186 0.064 RESID 52 (R): CA 57.350 57.350 57.675 -0.326 RESID 52 (R): CB 30.510 30.510 29.779 0.732 RESID 52 (R): H 8.047 8.047 8.446 -0.399 RESID 53 (K): N 122.660 122.660 119.361 3.299 RESID 53 (K): HA 4.616 4.616 4.600 0.016 RESID 53 (K): CA 54.620 54.620 55.368 -0.748 RESID 53 (K): CB 32.860 32.860 31.782 1.077 RESID 53 (K): H 7.649 7.649 8.096 -0.447 RESID 54 (K): N 125.010 125.010 121.517 3.493 RESID 54 (K): HA 4.090 4.090 4.413 -0.323 RESID 54 (K): CA 58.470 58.470 57.983 0.487 RESID 54 (K): CB 32.130 32.130 32.478 -0.348 RESID 54 (K): H 8.496 8.496 8.754 -0.258 RESID 55 (S): N 110.240 110.240 113.145 -2.905 RESID 55 (S): HA 4.122 4.122 4.360 -0.238 RESID 55 (S): CA 58.960 58.960 59.667 -0.707 RESID 55 (S): CB 63.310 63.310 63.676 -0.366 RESID 55 (S): H 7.857 7.857 7.927 -0.070 RESID 56 (K): N 124.070 124.070 122.080 1.990 RESID 56 (K): HA 4.668 4.668 4.447 0.221 RESID 56 (K): CA 54.810 54.810 55.902 -1.092 RESID 56 (K): CB 33.250 33.250 34.865 -1.615 RESID 56 (K): H 7.473 7.473 7.506 -0.033 RESID 57 (K): N 125.940 125.940 121.352 4.588 RESID 57 (K): HA 5.341 5.341 4.528 0.813 RESID 57 (K): CA 54.620 54.620 55.208 -0.588 RESID 57 (K): CB 34.240 34.240 34.964 -0.724 RESID 57 (K): H 8.474 8.474 8.339 0.135 RESID 58 (G): N 109.540 109.540 109.642 -0.102 RESID 58 (G): CA 45.620 45.620 44.036 1.583 RESID 58 (G): H 9.075 9.075 8.582 0.493 RESID 59 (I): N 113.900 113.900 114.612 -0.712 RESID 59 (I): HA 6.000 6.000 5.118 0.882 RESID 59 (I): CA 59.590 59.590 58.604 0.986 RESID 59 (I): CB 41.140 41.140 41.613 -0.473 RESID 59 (I): H 8.628 8.628 8.122 0.506 RESID 60 (F): N 117.040 117.040 116.937 0.103 RESID 60 (F): HA 5.120 5.120 5.412 -0.292 RESID 60 (F): CA 54.060 54.060 55.334 -1.274 RESID 60 (F): CB 37.190 37.190 40.050 -2.860 RESID 60 (F): H 8.724 8.724 8.684 0.040 RESID 61 (P): HA 3.480 3.480 4.686 -1.206 RESID 61 (P): CA 62.200 62.200 62.148 0.052 RESID 61 (P): CB 31.190 31.190 32.958 -1.768 RESID 62 (A): N 124.770 124.770 126.043 -1.273 RESID 62 (A): HA 3.710 3.710 4.015 -0.305 RESID 62 (A): CA 54.370 54.370 54.207 0.163 RESID 62 (A): CB 17.650 17.650 18.161 -0.511 RESID 62 (A): H 7.898 7.898 8.201 -0.303 RESID 63 (S): N 109.700 109.700 114.703 -5.003 RESID 63 (S): HA 4.200 4.200 4.161 0.039 RESID 63 (S): CA 59.400 59.400 60.535 -1.135 RESID 63 (S): CB 62.380 62.380 62.854 -0.474 RESID 63 (S): H 8.030 8.030 8.379 -0.349 RESID 64 (Y): N 120.300 120.300 112.917 7.383 RESID 64 (Y): HA 4.250 4.250 5.163 -0.913 RESID 64 (Y): CA 57.720 57.720 55.113 2.607 RESID 64 (Y): CB 37.560 37.560 38.235 -0.675 RESID 64 (Y): H 7.128 7.128 7.040 0.088 RESID 65 (I): N 118.000 118.000 121.186 -3.186 RESID 65 (I): HA 4.810 4.810 4.683 0.127 RESID 65 (I): CA 56.980 56.980 59.277 -2.297 RESID 65 (I): CB 39.630 39.630 39.431 0.200 RESID 65 (I): H 7.671 7.671 7.494 0.177 RESID 66 (H): N 124.300 124.300 125.623 -1.323 RESID 66 (H): HA 5.130 5.130 4.860 0.270 RESID 66 (H): CA 53.060 53.060 55.322 -2.262 RESID 66 (H): CB 30.510 30.510 32.672 -2.162 RESID 66 (H): H 9.159 9.159 8.688 0.471 RESID 67 (L): N 127.580 127.580 127.190 0.390 RESID 67 (L): HA 4.570 4.570 4.420 0.150 RESID 67 (L): CA 55.300 55.300 55.733 -0.433 RESID 67 (L): CB 42.060 42.060 42.276 -0.216 RESID 67 (L): H 8.992 8.992 8.470 0.522 RESID 68 (K): N 121.900 121.900 123.078 -1.178 RESID 68 (K): HA 4.490 4.490 4.413 0.077 RESID 68 (K): CA 55.110 55.110 55.458 -0.348 RESID 68 (K): CB 34.610 34.610 33.404 1.206 RESID 68 (K): H 8.499 8.499 7.984 0.515 RESID 69 (E): N 122.190 122.190 119.650 2.540 RESID 69 (E): HA 4.280 4.280 4.532 -0.252 RESID 69 (E): CA 56.610 56.610 55.723 0.887 RESID 69 (E): CB 30.330 30.330 29.525 0.805 RESID 69 (E): H 8.569 8.569 8.506 0.063 RESID 70 (A): N 123.370 123.370 122.681 0.689 RESID 70 (A): HA 4.200 4.200 4.279 -0.079 RESID 70 (A): CA 51.810 51.810 52.442 -0.632 RESID 70 (A): CB 19.700 19.700 18.002 1.698 RESID 70 (A): H 8.181 8.181 8.333 -0.152 RESID 71 (I): N 120.080 120.080 115.326 4.754 RESID 71 (I): HA 4.070 4.070 3.904 0.166 RESID 71 (I): CA 60.330 60.330 60.944 -0.613 RESID 71 (I): CB 38.690 38.690 37.938 0.752 RESID 71 (I): H 7.776 7.776 7.926 -0.150 RESID 72 (V): N 124.540 124.540 121.853 2.687 RESID 72 (V): HA 4.070 4.070 4.396 -0.326 RESID 72 (V): CA 61.640 61.640 62.192 -0.552 RESID 72 (V): CB 32.690 32.690 32.047 0.643 RESID 72 (V): H 8.089 8.089 8.266 -0.177 RESID 73 (E): N 125.940 125.940 126.960 -1.020 RESID 73 (E): HA 4.280 4.280 4.665 -0.385 RESID 73 (E): CA 56.610 56.610 56.554 0.056 RESID 73 (E): CB 30.710 30.710 31.733 -1.023 RESID 73 (E): H 8.464 8.464 8.796 -0.332 N HA C CA CB H RESID 3 (R): ----- -0.063 ----- -1.721 -0.107 ----- RESID 4 (W): 3.113 -0.279 ----- 0.566 -0.610 -0.013 RESID 5 (V): ----- 0.304 ----- ----- -1.967 ----- RESID 6 (P): ----- 0.343 ----- ----- -0.477 ----- RESID 7 (T): ----- 0.331 ----- -2.653 1.285 ----- RESID 8 (K): ----- 0.113 ----- 0.366 1.476 ----- RESID 10 (E): ----- 0.246 ----- -0.176 0.293 ----- RESID 11 (E): 1.129 0.287 ----- -1.829 -0.364 -0.436 RESID 12 (K): ----- 0.356 ----- -0.892 0.840 ----- RESID 13 (Y): ----- 0.772 ----- -0.617 0.660 ----- RESID 14 (G): -1.109 ----- ----- 0.050 ----- -0.079 RESID 15 (V): -3.571 0.798 ----- -1.687 1.550 -0.027 RESID 16 (A): 3.241 -0.083 ----- 2.192 -2.424 0.807 RESID 17 (F): 1.953 -0.258 ----- 0.401 1.571 1.296 RESID 18 (Y): -3.076 0.071 ----- -2.328 0.521 -0.407 RESID 19 (N): -2.455 -0.129 ----- 0.254 0.590 -0.154 RESID 20 (Y): 0.218 0.104 ----- -0.544 2.354 1.085 RESID 21 (D): 5.168 0.156 ----- 0.502 -3.168 -0.096 RESID 22 (A): 1.521 -0.203 ----- 1.421 0.213 -0.070 RESID 23 (R): 1.439 -0.051 ----- -0.523 -0.658 0.237 RESID 24 (G): -0.981 ----- ----- -0.303 ----- -0.199 RESID 25 (A): 0.615 -0.178 ----- 0.614 -0.579 0.373 RESID 26 (D): -1.941 0.247 ----- -2.294 -0.804 0.306 RESID 27 (E): 2.611 0.374 ----- -0.353 -0.285 0.058 RESID 28 (L): 1.827 0.069 ----- -0.974 -1.017 0.261 RESID 29 (S): -2.928 0.762 ----- -0.419 0.167 -0.415 RESID 30 (L): -6.906 0.124 ----- -0.655 1.591 1.120 RESID 31 (Q): 3.360 -0.066 ----- -0.868 -2.410 0.727 RESID 32 (I): 0.479 -1.100 ----- 0.989 -0.027 -0.245 RESID 33 (G): 1.397 ----- ----- -0.295 ----- -0.152 RESID 34 (D): 0.459 -0.273 ----- 1.586 -1.090 0.896 RESID 35 (T): 0.694 0.292 ----- -0.790 -1.071 -0.187 RESID 36 (V): 0.769 0.459 ----- -2.088 -0.590 -0.086 RESID 37 (H): -2.868 -0.014 ----- -1.384 1.308 -0.253 RESID 38 (I): -1.131 -0.224 ----- -0.902 1.824 0.081 RESID 39 (L): -3.569 -0.194 ----- 0.042 0.249 0.836 RESID 40 (E): -1.206 0.529 ----- -0.108 2.096 -0.161 RESID 41 (T): ----- -0.267 ----- -0.136 0.453 ----- RESID 42 (Y): ----- 0.394 ----- ----- ----- ----- RESID 43 (E): 5.183 -0.380 ----- ----- ----- 0.134 RESID 44 (G): 2.706 ----- ----- 0.053 ----- -0.243 RESID 45 (W): ----- 0.095 ----- 2.059 ----- ----- RESID 46 (Y): ----- 1.026 ----- -0.633 1.518 ----- RESID 47 (R): -4.910 0.211 ----- -0.935 1.220 0.385 RESID 48 (G): 0.078 ----- ----- 2.655 ----- 1.025 RESID 49 (Y): -0.825 0.284 ----- -0.086 0.895 -0.050 RESID 50 (T): -4.362 0.619 ----- -2.391 -0.299 0.593 RESID 51 (L): -1.523 0.075 ----- -1.279 -1.171 0.063 RESID 52 (R): -2.770 0.064 ----- -0.326 0.732 -0.399 RESID 53 (K): 3.299 0.016 ----- -0.748 1.077 -0.447 RESID 54 (K): 3.493 -0.323 ----- 0.487 -0.348 -0.258 RESID 55 (S): -2.905 -0.238 ----- -0.707 -0.366 -0.070 RESID 56 (K): 1.990 0.221 ----- -1.092 -1.615 -0.033 RESID 57 (K): 4.588 0.813 ----- -0.588 -0.724 0.135 RESID 58 (G): -0.102 ----- ----- 1.583 ----- 0.493 RESID 59 (I): -0.712 0.882 ----- 0.986 -0.473 0.506 RESID 60 (F): 0.103 -0.292 ----- -1.274 -2.860 0.040 RESID 61 (P): ----- -1.206 ----- 0.052 -1.768 ----- RESID 62 (A): -1.273 -0.305 ----- 0.163 -0.511 -0.303 RESID 63 (S): -5.003 0.039 ----- -1.135 -0.474 -0.349 RESID 64 (Y): 7.383 -0.913 ----- 2.607 -0.675 0.088 RESID 65 (I): -3.186 0.127 ----- -2.297 0.200 0.177 RESID 66 (H): -1.323 0.270 ----- -2.262 -2.162 0.471 RESID 67 (L): 0.390 0.150 ----- -0.433 -0.216 0.522 RESID 68 (K): -1.178 0.077 ----- -0.348 1.206 0.515 RESID 69 (E): 2.540 -0.252 ----- 0.887 0.805 0.063 RESID 70 (A): 0.689 -0.079 ----- -0.632 1.698 -0.152 RESID 71 (I): 4.754 0.166 ----- -0.613 0.752 -0.150 RESID 72 (V): 2.687 -0.326 ----- -0.552 0.643 -0.177 RESID 73 (E): -1.020 -0.385 ----- 0.056 -1.023 -0.332 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 58 Average Difference: -0.167 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 77 Average Difference: -0.038 +/- 0.438 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: 1.219 ppm Count: 67 Average Difference: 0.326 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 62 Average Difference: 0.042 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 58 Average Difference: -0.127 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 114.194 2.206 RESID 2 (T): HA 4.120 4.120 4.703 -0.583 RESID 2 (T): CA 62.100 62.100 61.646 0.454 RESID 2 (T): CB 69.440 69.440 70.296 -0.856 RESID 2 (T): H 8.150 8.150 8.065 0.085 RESID 3 (R): HA 4.310 4.310 4.529 -0.219 RESID 3 (R): CA 55.750 55.750 56.151 -0.401 RESID 3 (R): CB 30.620 30.620 30.196 0.424 RESID 4 (W): N 123.300 123.300 122.028 1.272 RESID 4 (W): HA 4.480 4.480 4.549 -0.069 RESID 4 (W): CA 57.560 57.560 56.368 1.192 RESID 4 (W): CB 29.490 29.490 30.318 -0.828 RESID 4 (W): H 8.108 8.108 7.530 0.578 RESID 5 (V): HA 4.570 4.570 4.612 -0.042 RESID 5 (V): CB 30.840 30.840 33.236 -2.396 RESID 6 (P): HA 4.810 4.810 5.230 -0.420 RESID 6 (P): CB 32.210 32.210 32.571 -0.361 RESID 7 (T): HA 4.270 4.270 4.417 -0.147 RESID 7 (T): CA 60.890 60.890 60.989 -0.099 RESID 7 (T): CB 70.140 70.140 68.823 1.317 RESID 8 (K): HA 4.440 4.440 4.353 0.087 RESID 8 (K): CA 55.980 55.980 56.609 -0.629 RESID 8 (K): CB 35.050 35.050 31.310 3.740 RESID 10 (E): HA 4.580 4.580 4.019 0.561 RESID 10 (E): CA 55.570 55.570 56.970 -1.400 RESID 10 (E): CB 30.780 30.780 30.173 0.607 RESID 11 (E): N 122.500 122.500 122.721 -0.221 RESID 11 (E): HA 4.340 4.340 4.079 0.261 RESID 11 (E): CA 57.140 57.140 58.869 -1.729 RESID 11 (E): CB 29.400 29.400 30.096 -0.696 RESID 11 (E): H 8.271 8.271 8.830 -0.559 RESID 12 (K): HA 4.380 4.380 4.124 0.256 RESID 12 (K): CA 55.790 55.790 56.560 -0.770 RESID 12 (K): CB 33.600 33.600 35.192 -1.592 RESID 13 (Y): HA 5.560 5.560 4.753 0.807 RESID 13 (Y): CA 55.860 55.860 55.332 0.528 RESID 13 (Y): CB 42.440 42.440 39.627 2.813 RESID 14 (G): N 105.320 105.320 106.163 -0.843 RESID 14 (G): CA 45.240 45.240 44.197 1.043 RESID 14 (G): H 8.401 8.401 8.384 0.017 RESID 15 (V): N 118.900 118.900 119.424 -0.524 RESID 15 (V): HA 5.341 5.341 4.476 0.865 RESID 15 (V): CA 59.210 59.210 61.069 -1.859 RESID 15 (V): CB 35.740 35.740 33.310 2.430 RESID 15 (V): H 8.851 8.851 8.715 0.136 RESID 16 (A): N 129.460 129.460 127.718 1.742 RESID 16 (A): HA 5.000 5.000 4.617 0.383 RESID 16 (A): CA 52.000 52.000 50.218 1.782 RESID 16 (A): CB 19.330 19.330 20.270 -0.940 RESID 16 (A): H 9.113 9.113 8.626 0.487 RESID 17 (F): N 124.070 124.070 121.664 2.406 RESID 17 (F): HA 4.801 4.801 4.991 -0.190 RESID 17 (F): CA 56.230 56.230 55.811 0.419 RESID 17 (F): CB 40.000 40.000 38.025 1.975 RESID 17 (F): H 8.787 8.787 7.104 1.683 RESID 18 (Y): N 118.210 118.210 124.208 -5.998 RESID 18 (Y): HA 4.483 4.483 4.497 -0.014 RESID 18 (Y): CA 55.300 55.300 57.872 -2.572 RESID 18 (Y): CB 42.810 42.810 43.046 -0.236 RESID 18 (Y): H 7.281 7.281 7.606 -0.325 RESID 19 (N): N 116.800 116.800 119.813 -3.013 RESID 19 (N): HA 4.710 4.710 4.786 -0.076 RESID 19 (N): CA 52.940 52.940 52.292 0.648 RESID 19 (N): CB 39.060 39.060 38.730 0.330 RESID 19 (N): H 8.134 8.134 7.628 0.506 RESID 20 (Y): N 122.190 122.190 122.216 -0.026 RESID 20 (Y): HA 4.687 4.687 4.604 0.083 RESID 20 (Y): CA 57.720 57.720 59.176 -1.456 RESID 20 (Y): CB 42.250 42.250 40.124 2.126 RESID 20 (Y): H 8.993 8.993 8.102 0.891 RESID 21 (D): N 128.520 128.520 127.485 1.035 RESID 21 (D): HA 4.790 4.790 4.938 -0.148 RESID 21 (D): CA 52.370 52.370 53.170 -0.800 RESID 21 (D): CB 41.130 41.130 42.254 -1.124 RESID 21 (D): H 7.838 7.838 8.198 -0.360 RESID 22 (A): N 125.240 125.240 123.901 1.339 RESID 22 (A): HA 4.051 4.051 4.434 -0.383 RESID 22 (A): CA 52.940 52.940 53.126 -0.186 RESID 22 (A): CB 20.450 20.450 19.666 0.784 RESID 22 (A): H 8.103 8.103 8.543 -0.440 RESID 23 (R): N 122.190 122.190 122.263 -0.073 RESID 23 (R): HA 4.346 4.346 4.586 -0.240 RESID 23 (R): CA 55.490 55.490 56.312 -0.822 RESID 23 (R): CB 30.700 30.700 31.304 -0.604 RESID 23 (R): H 8.887 8.887 9.110 -0.223 RESID 24 (G): N 105.320 105.320 106.378 -1.058 RESID 24 (G): CA 44.500 44.500 44.876 -0.376 RESID 24 (G): H 7.258 7.258 7.575 -0.317 RESID 25 (A): N 122.190 122.190 121.467 0.723 RESID 25 (A): HA 4.166 4.166 4.272 -0.106 RESID 25 (A): CA 54.440 54.440 53.900 0.540 RESID 25 (A): CB 18.770 18.770 19.118 -0.348 RESID 25 (A): H 8.627 8.627 8.476 0.151 RESID 26 (D): N 114.690 114.690 115.816 -1.126 RESID 26 (D): HA 4.700 4.700 4.390 0.310 RESID 26 (D): CA 53.870 53.870 56.044 -2.174 RESID 26 (D): CB 40.390 40.390 41.114 -0.724 RESID 26 (D): H 8.955 8.955 8.632 0.323 RESID 27 (E): N 118.910 118.910 115.834 3.076 RESID 27 (E): HA 5.202 5.202 4.688 0.514 RESID 27 (E): CA 54.930 54.930 55.117 -0.187 RESID 27 (E): CB 32.880 32.880 33.410 -0.530 RESID 27 (E): H 7.537 7.537 7.597 -0.060 RESID 28 (L): N 121.490 121.490 119.799 1.691 RESID 28 (L): HA 4.756 4.756 4.711 0.045 RESID 28 (L): CA 53.120 53.120 54.072 -0.952 RESID 28 (L): CB 44.500 44.500 44.878 -0.378 RESID 28 (L): H 8.890 8.890 8.487 0.403 RESID 29 (S): N 115.870 115.870 118.897 -3.027 RESID 29 (S): HA 5.009 5.009 4.678 0.331 RESID 29 (S): CA 58.470 58.470 59.350 -0.880 RESID 29 (S): CB 63.690 63.690 63.676 0.014 RESID 29 (S): H 7.948 7.948 8.475 -0.527 RESID 30 (L): N 121.260 121.260 128.122 -6.862 RESID 30 (L): HA 4.776 4.776 4.740 0.036 RESID 30 (L): CA 52.940 52.940 54.027 -1.087 RESID 30 (L): CB 46.370 46.370 45.408 0.962 RESID 30 (L): H 9.500 9.500 8.336 1.164 RESID 31 (Q): N 123.130 123.130 122.254 0.876 RESID 31 (Q): HA 5.065 5.065 4.776 0.289 RESID 31 (Q): CA 52.940 52.940 53.905 -0.965 RESID 31 (Q): CB 31.190 31.190 32.741 -1.551 RESID 31 (Q): H 9.147 9.147 8.484 0.663 RESID 32 (I): N 120.790 120.790 120.674 0.116 RESID 32 (I): HA 3.032 3.032 4.196 -1.164 RESID 32 (I): CA 64.250 64.250 63.157 1.093 RESID 32 (I): CB 37.940 37.940 37.925 0.015 RESID 32 (I): H 8.016 8.016 8.622 -0.606 RESID 33 (G): N 115.870 115.870 114.933 0.937 RESID 33 (G): CA 44.500 44.500 44.841 -0.341 RESID 33 (G): H 8.775 8.775 8.929 -0.154 RESID 34 (D): N 122.430 122.430 122.187 0.243 RESID 34 (D): HA 4.634 4.634 4.923 -0.289 RESID 34 (D): CA 55.860 55.860 53.646 2.214 RESID 34 (D): CB 41.310 41.310 42.187 -0.877 RESID 34 (D): H 8.686 8.686 7.728 0.958 RESID 35 (T): N 117.980 117.980 116.622 1.358 RESID 35 (T): HA 5.154 5.154 5.038 0.116 RESID 35 (T): CA 61.450 61.450 61.801 -0.351 RESID 35 (T): CB 69.090 69.090 70.071 -0.981 RESID 35 (T): H 8.392 8.392 8.357 0.035 RESID 36 (V): N 118.200 118.200 116.868 1.332 RESID 36 (V): HA 5.152 5.152 4.582 0.570 RESID 36 (V): CA 57.910 57.910 60.379 -2.469 RESID 36 (V): CB 34.190 34.190 34.691 -0.501 RESID 36 (V): H 9.016 9.016 8.980 0.036 RESID 37 (H): N 122.190 122.190 125.851 -3.661 RESID 37 (H): HA 4.811 4.811 4.934 -0.123 RESID 37 (H): CA 52.560 52.560 53.272 -0.712 RESID 37 (H): CB 31.260 31.260 30.800 0.460 RESID 37 (H): H 8.491 8.491 8.651 -0.160 RESID 38 (I): N 126.650 126.650 126.580 0.070 RESID 38 (I): HA 3.750 3.750 4.200 -0.450 RESID 38 (I): CA 61.640 61.640 62.543 -0.903 RESID 38 (I): CB 38.880 38.880 38.393 0.487 RESID 38 (I): H 8.638 8.638 8.733 -0.095 RESID 39 (L): N 126.180 126.180 122.699 3.481 RESID 39 (L): HA 4.380 4.380 4.977 -0.597 RESID 39 (L): CA 55.490 55.490 54.870 0.620 RESID 39 (L): CB 43.750 43.750 43.763 -0.013 RESID 39 (L): H 9.163 9.163 9.027 0.136 RESID 40 (E): N 115.160 115.160 118.383 -3.223 RESID 40 (E): HA 5.020 5.020 4.806 0.214 RESID 40 (E): CA 55.090 55.090 55.182 -0.092 RESID 40 (E): CB 35.730 35.730 34.120 1.610 RESID 40 (E): H 7.852 7.852 7.873 -0.021 RESID 41 (T): HA 4.270 4.270 4.623 -0.353 RESID 41 (T): CA 61.250 61.250 59.286 1.964 RESID 41 (T): CB 71.410 71.410 70.729 0.681 RESID 42 (Y): HA 4.550 4.550 4.354 0.196 RESID 43 (E): N 124.100 124.100 120.352 3.748 RESID 43 (E): HA 3.740 3.740 4.123 -0.383 RESID 43 (E): H 8.590 8.590 8.056 0.534 RESID 44 (G): N 110.789 110.789 109.412 1.377 RESID 44 (G): CA 45.440 45.440 45.406 0.035 RESID 44 (G): H 8.432 8.432 8.887 -0.455 RESID 45 (W): HA 4.690 4.690 4.742 -0.052 RESID 45 (W): CA 57.550 57.550 56.093 1.457 RESID 46 (Y): HA 5.600 5.600 5.075 0.525 RESID 46 (Y): CA 54.060 54.060 54.745 -0.685 RESID 46 (Y): CB 42.650 42.650 41.311 1.339 RESID 47 (R): N 118.100 118.100 120.418 -2.318 RESID 47 (R): HA 5.094 5.094 5.088 0.006 RESID 47 (R): CA 54.060 54.060 54.174 -0.114 RESID 47 (R): CB 33.250 33.250 34.429 -1.179 RESID 47 (R): H 8.492 8.492 8.901 -0.409 RESID 48 (G): N 114.000 114.000 111.197 2.803 RESID 48 (G): CA 46.560 46.560 45.972 0.588 RESID 48 (G): H 9.183 9.183 8.722 0.461 RESID 49 (Y): N 116.100 116.100 115.409 0.691 RESID 49 (Y): HA 5.373 5.373 5.364 0.009 RESID 49 (Y): CA 55.110 55.110 54.908 0.202 RESID 49 (Y): CB 40.750 40.750 40.765 -0.015 RESID 49 (Y): H 8.194 8.194 8.292 -0.098 RESID 50 (T): N 112.350 112.350 115.715 -3.365 RESID 50 (T): HA 5.105 5.105 4.465 0.640 RESID 50 (T): CA 59.770 59.770 61.279 -1.508 RESID 50 (T): CB 69.460 69.460 69.567 -0.107 RESID 50 (T): H 9.441 9.441 8.717 0.724 RESID 51 (L): N 121.260 121.260 121.657 -0.397 RESID 51 (L): HA 4.236 4.236 4.066 0.170 RESID 51 (L): CA 56.790 56.790 57.115 -0.325 RESID 51 (L): CB 40.000 40.000 41.082 -1.082 RESID 51 (L): H 8.310 8.310 8.205 0.105 RESID 52 (R): N 116.570 116.570 119.243 -2.673 RESID 52 (R): HA 4.250 4.250 4.170 0.080 RESID 52 (R): CA 57.350 57.350 58.565 -1.215 RESID 52 (R): CB 30.510 30.510 30.525 -0.015 RESID 52 (R): H 8.047 8.047 8.260 -0.213 RESID 53 (K): N 122.660 122.660 119.278 3.382 RESID 53 (K): HA 4.616 4.616 4.545 0.071 RESID 53 (K): CA 54.620 54.620 55.411 -0.791 RESID 53 (K): CB 32.860 32.860 31.342 1.518 RESID 53 (K): H 7.649 7.649 8.168 -0.519 RESID 54 (K): N 125.010 125.010 122.494 2.516 RESID 54 (K): HA 4.090 4.090 4.306 -0.216 RESID 54 (K): CA 58.470 58.470 59.291 -0.821 RESID 54 (K): CB 32.130 32.130 32.734 -0.604 RESID 54 (K): H 8.496 8.496 8.162 0.334 RESID 55 (S): N 110.240 110.240 113.770 -3.530 RESID 55 (S): HA 4.122 4.122 4.252 -0.130 RESID 55 (S): CA 58.960 58.960 59.433 -0.473 RESID 55 (S): CB 63.310 63.310 63.457 -0.147 RESID 55 (S): H 7.857 7.857 8.188 -0.331 RESID 56 (K): N 124.070 124.070 121.403 2.667 RESID 56 (K): HA 4.668 4.668 4.231 0.437 RESID 56 (K): CA 54.810 54.810 56.778 -1.968 RESID 56 (K): CB 33.250 33.250 33.172 0.078 RESID 56 (K): H 7.473 7.473 7.925 -0.452 RESID 57 (K): N 125.940 125.940 121.799 4.141 RESID 57 (K): HA 5.341 5.341 5.059 0.282 RESID 57 (K): CA 54.620 54.620 55.026 -0.406 RESID 57 (K): CB 34.240 34.240 36.516 -2.276 RESID 57 (K): H 8.474 8.474 8.179 0.295 RESID 58 (G): N 109.540 109.540 109.214 0.326 RESID 58 (G): CA 45.620 45.620 44.828 0.792 RESID 58 (G): H 9.075 9.075 8.596 0.479 RESID 59 (I): N 113.900 113.900 115.715 -1.815 RESID 59 (I): HA 6.000 6.000 5.062 0.938 RESID 59 (I): CA 59.590 59.590 58.604 0.986 RESID 59 (I): CB 41.140 41.140 40.230 0.910 RESID 59 (I): H 8.628 8.628 7.937 0.691 RESID 60 (F): N 117.040 117.040 117.335 -0.295 RESID 60 (F): HA 5.120 5.120 5.273 -0.153 RESID 60 (F): CA 54.060 54.060 54.803 -0.744 RESID 60 (F): CB 37.190 37.190 39.539 -2.349 RESID 60 (F): H 8.724 8.724 8.439 0.285 RESID 61 (P): HA 3.480 3.480 4.596 -1.116 RESID 61 (P): CA 62.200 62.200 62.618 -0.418 RESID 61 (P): CB 31.190 31.190 32.950 -1.760 RESID 62 (A): N 124.770 124.770 126.208 -1.438 RESID 62 (A): HA 3.710 3.710 4.124 -0.414 RESID 62 (A): CA 54.370 54.370 54.674 -0.304 RESID 62 (A): CB 17.650 17.650 18.186 -0.536 RESID 62 (A): H 7.898 7.898 8.451 -0.553 RESID 63 (S): N 109.700 109.700 113.637 -3.937 RESID 63 (S): HA 4.200 4.200 4.175 0.025 RESID 63 (S): CA 59.400 59.400 60.502 -1.103 RESID 63 (S): CB 62.380 62.380 62.694 -0.314 RESID 63 (S): H 8.030 8.030 8.471 -0.441 RESID 64 (Y): N 120.300 120.300 118.264 2.036 RESID 64 (Y): HA 4.250 4.250 4.668 -0.418 RESID 64 (Y): CA 57.720 57.720 56.864 0.856 RESID 64 (Y): CB 37.560 37.560 37.593 -0.033 RESID 64 (Y): H 7.128 7.128 7.286 -0.158 RESID 65 (I): N 118.000 118.000 118.080 -0.080 RESID 65 (I): HA 4.810 4.810 4.471 0.339 RESID 65 (I): CA 56.980 56.980 58.843 -1.863 RESID 65 (I): CB 39.630 39.630 42.359 -2.729 RESID 65 (I): H 7.671 7.671 7.386 0.285 RESID 66 (H): N 124.300 124.300 122.186 2.114 RESID 66 (H): HA 5.130 5.130 4.852 0.278 RESID 66 (H): CA 53.060 53.060 54.722 -1.662 RESID 66 (H): CB 30.510 30.510 33.637 -3.127 RESID 66 (H): H 9.159 9.159 8.973 0.186 RESID 67 (L): N 127.580 127.580 127.327 0.253 RESID 67 (L): HA 4.570 4.570 4.635 -0.065 RESID 67 (L): CA 55.300 55.300 54.153 1.147 RESID 67 (L): CB 42.060 42.060 40.755 1.304 RESID 67 (L): H 8.992 8.992 8.453 0.539 RESID 68 (K): N 121.900 121.900 124.556 -2.656 RESID 68 (K): HA 4.490 4.490 4.639 -0.149 RESID 68 (K): CA 55.110 55.110 54.821 0.289 RESID 68 (K): CB 34.610 34.610 33.991 0.619 RESID 68 (K): H 8.499 8.499 8.228 0.271 RESID 69 (E): N 122.190 122.190 119.772 2.418 RESID 69 (E): HA 4.280 4.280 4.345 -0.065 RESID 69 (E): CA 56.610 56.610 54.778 1.832 RESID 69 (E): CB 30.330 30.330 29.786 0.544 RESID 69 (E): H 8.569 8.569 8.650 -0.081 RESID 70 (A): N 123.370 123.370 121.540 1.830 RESID 70 (A): HA 4.200 4.200 3.962 0.237 RESID 70 (A): CA 51.810 51.810 53.053 -1.243 RESID 70 (A): CB 19.700 19.700 18.131 1.569 RESID 70 (A): H 8.181 8.181 8.201 -0.020 RESID 71 (I): N 120.080 120.080 119.209 0.871 RESID 71 (I): HA 4.070 4.070 4.579 -0.509 RESID 71 (I): CA 60.330 60.330 59.926 0.404 RESID 71 (I): CB 38.690 38.690 37.763 0.927 RESID 71 (I): H 7.776 7.776 8.296 -0.520 RESID 72 (V): N 124.540 124.540 122.712 1.828 RESID 72 (V): HA 4.070 4.070 4.407 -0.338 RESID 72 (V): CA 61.640 61.640 62.384 -0.744 RESID 72 (V): CB 32.690 32.690 30.542 2.148 RESID 72 (V): H 8.089 8.089 8.694 -0.605 RESID 73 (E): N 125.940 125.940 123.154 2.786 RESID 73 (E): HA 4.280 4.280 4.629 -0.349 RESID 73 (E): CA 56.610 56.610 55.978 0.632 RESID 73 (E): CB 30.710 30.710 30.520 0.190 RESID 73 (E): H 8.464 8.464 8.411 0.053 N HA C CA CB H RESID 3 (R): ----- -0.219 ----- -0.401 0.424 ----- RESID 4 (W): 1.272 -0.069 ----- 1.192 -0.828 0.578 RESID 5 (V): ----- -0.042 ----- ----- -2.396 ----- RESID 6 (P): ----- -0.420 ----- ----- -0.361 ----- RESID 7 (T): ----- -0.147 ----- -0.099 1.317 ----- RESID 8 (K): ----- 0.087 ----- -0.629 3.740 ----- RESID 10 (E): ----- 0.561 ----- -1.400 0.607 ----- RESID 11 (E): -0.221 0.261 ----- -1.729 -0.696 -0.559 RESID 12 (K): ----- 0.256 ----- -0.770 -1.592 ----- RESID 13 (Y): ----- 0.807 ----- 0.528 2.813 ----- RESID 14 (G): -0.843 ----- ----- 1.043 ----- 0.017 RESID 15 (V): -0.524 0.865 ----- -1.859 2.430 0.136 RESID 16 (A): 1.742 0.383 ----- 1.782 -0.940 0.487 RESID 17 (F): 2.406 -0.190 ----- 0.419 1.975 1.683 RESID 18 (Y): -5.998 -0.014 ----- -2.572 -0.236 -0.325 RESID 19 (N): -3.013 -0.076 ----- 0.648 0.330 0.506 RESID 20 (Y): -0.026 0.083 ----- -1.456 2.126 0.891 RESID 21 (D): 1.035 -0.148 ----- -0.800 -1.124 -0.360 RESID 22 (A): 1.339 -0.383 ----- -0.186 0.784 -0.440 RESID 23 (R): -0.073 -0.240 ----- -0.822 -0.604 -0.223 RESID 24 (G): -1.058 ----- ----- -0.376 ----- -0.317 RESID 25 (A): 0.723 -0.106 ----- 0.540 -0.348 0.151 RESID 26 (D): -1.126 0.310 ----- -2.174 -0.724 0.323 RESID 27 (E): 3.076 0.514 ----- -0.187 -0.530 -0.060 RESID 28 (L): 1.691 0.045 ----- -0.952 -0.378 0.403 RESID 29 (S): -3.027 0.331 ----- -0.880 0.014 -0.527 RESID 30 (L): -6.862 0.036 ----- -1.087 0.962 1.164 RESID 31 (Q): 0.876 0.289 ----- -0.965 -1.551 0.663 RESID 32 (I): 0.116 -1.164 ----- 1.093 0.015 -0.606 RESID 33 (G): 0.937 ----- ----- -0.341 ----- -0.154 RESID 34 (D): 0.243 -0.289 ----- 2.214 -0.877 0.958 RESID 35 (T): 1.358 0.116 ----- -0.351 -0.981 0.035 RESID 36 (V): 1.332 0.570 ----- -2.469 -0.501 0.036 RESID 37 (H): -3.661 -0.123 ----- -0.712 0.460 -0.160 RESID 38 (I): 0.070 -0.450 ----- -0.903 0.487 -0.095 RESID 39 (L): 3.481 -0.597 ----- 0.620 -0.013 0.136 RESID 40 (E): -3.223 0.214 ----- -0.092 1.610 -0.021 RESID 41 (T): ----- -0.353 ----- 1.964 0.681 ----- RESID 42 (Y): ----- 0.196 ----- ----- ----- ----- RESID 43 (E): 3.748 -0.383 ----- ----- ----- 0.534 RESID 44 (G): 1.377 ----- ----- 0.035 ----- -0.455 RESID 45 (W): ----- -0.052 ----- 1.457 ----- ----- RESID 46 (Y): ----- 0.525 ----- -0.685 1.339 ----- RESID 47 (R): -2.318 0.006 ----- -0.114 -1.179 -0.409 RESID 48 (G): 2.803 ----- ----- 0.588 ----- 0.461 RESID 49 (Y): 0.691 0.009 ----- 0.202 -0.015 -0.098 RESID 50 (T): -3.365 0.640 ----- -1.508 -0.107 0.724 RESID 51 (L): -0.397 0.170 ----- -0.325 -1.082 0.105 RESID 52 (R): -2.673 0.080 ----- -1.215 -0.015 -0.213 RESID 53 (K): 3.382 0.071 ----- -0.791 1.518 -0.519 RESID 54 (K): 2.516 -0.216 ----- -0.821 -0.604 0.334 RESID 55 (S): -3.530 -0.130 ----- -0.473 -0.147 -0.331 RESID 56 (K): 2.667 0.437 ----- -1.968 0.078 -0.452 RESID 57 (K): 4.141 0.282 ----- -0.406 -2.276 0.295 RESID 58 (G): 0.326 ----- ----- 0.792 ----- 0.479 RESID 59 (I): -1.815 0.938 ----- 0.986 0.910 0.691 RESID 60 (F): -0.295 -0.153 ----- -0.744 -2.349 0.285 RESID 61 (P): ----- -1.116 ----- -0.418 -1.760 ----- RESID 62 (A): -1.438 -0.414 ----- -0.304 -0.536 -0.553 RESID 63 (S): -3.937 0.025 ----- -1.103 -0.314 -0.441 RESID 64 (Y): 2.036 -0.418 ----- 0.856 -0.033 -0.158 RESID 65 (I): -0.080 0.339 ----- -1.863 -2.729 0.285 RESID 66 (H): 2.114 0.278 ----- -1.662 -3.127 0.186 RESID 67 (L): 0.253 -0.065 ----- 1.147 1.304 0.539 RESID 68 (K): -2.656 -0.149 ----- 0.289 0.619 0.271 RESID 69 (E): 2.418 -0.065 ----- 1.832 0.544 -0.081 RESID 70 (A): 1.830 0.237 ----- -1.243 1.569 -0.020 RESID 71 (I): 0.871 -0.509 ----- 0.404 0.927 -0.520 RESID 72 (V): 1.828 -0.338 ----- -0.744 2.148 -0.605 RESID 73 (E): 2.786 -0.349 ----- 0.632 0.190 0.053 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 58 Average Difference: -0.130 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 77 Average Difference: 0.019 +/- 0.425 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: 1.119 ppm Count: 67 Average Difference: 0.282 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 62 Average Difference: -0.002 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 58 Average Difference: -0.083 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.071 1.329 RESID 2 (T): HA 4.120 4.120 4.578 -0.458 RESID 2 (T): CA 62.100 62.100 61.575 0.525 RESID 2 (T): CB 69.440 69.440 69.706 -0.266 RESID 2 (T): H 8.150 8.150 8.087 0.063 RESID 3 (R): HA 4.310 4.310 4.433 -0.123 RESID 3 (R): CA 55.750 55.750 55.411 0.339 RESID 3 (R): CB 30.620 30.620 31.090 -0.470 RESID 4 (W): N 123.300 123.300 120.586 2.714 RESID 4 (W): HA 4.480 4.480 4.528 -0.048 RESID 4 (W): CA 57.560 57.560 56.782 0.778 RESID 4 (W): CB 29.490 29.490 29.585 -0.095 RESID 4 (W): H 8.108 8.108 8.413 -0.305 RESID 5 (V): HA 4.570 4.570 4.152 0.418 RESID 5 (V): CB 30.840 30.840 31.685 -0.845 RESID 6 (P): HA 4.810 4.810 4.510 0.300 RESID 6 (P): CB 32.210 32.210 29.802 2.408 RESID 7 (T): HA 4.270 4.270 3.826 0.444 RESID 7 (T): CA 60.890 60.890 62.929 -2.039 RESID 7 (T): CB 70.140 70.140 68.668 1.472 RESID 8 (K): HA 4.440 4.440 4.402 0.037 RESID 8 (K): CA 55.980 55.980 55.160 0.820 RESID 8 (K): CB 35.050 35.050 33.838 1.212 RESID 10 (E): HA 4.580 4.580 4.397 0.183 RESID 10 (E): CA 55.570 55.570 55.339 0.231 RESID 10 (E): CB 30.780 30.780 31.031 -0.251 RESID 11 (E): N 122.500 122.500 120.229 2.271 RESID 11 (E): HA 4.340 4.340 4.367 -0.027 RESID 11 (E): CA 57.140 57.140 57.368 -0.228 RESID 11 (E): CB 29.400 29.400 30.407 -1.008 RESID 11 (E): H 8.271 8.271 8.737 -0.466 RESID 12 (K): HA 4.380 4.380 4.390 -0.010 RESID 12 (K): CA 55.790 55.790 56.530 -0.740 RESID 12 (K): CB 33.600 33.600 34.680 -1.080 RESID 13 (Y): HA 5.560 5.560 4.767 0.793 RESID 13 (Y): CA 55.860 55.860 55.395 0.465 RESID 13 (Y): CB 42.440 42.440 40.835 1.605 RESID 14 (G): N 105.320 105.320 106.300 -0.980 RESID 14 (G): CA 45.240 45.240 44.592 0.648 RESID 14 (G): H 8.401 8.401 8.765 -0.364 RESID 15 (V): N 118.900 118.900 118.714 0.186 RESID 15 (V): HA 5.341 5.341 4.675 0.666 RESID 15 (V): CA 59.210 59.210 59.964 -0.754 RESID 15 (V): CB 35.740 35.740 34.970 0.770 RESID 15 (V): H 8.851 8.851 8.832 0.019 RESID 16 (A): N 129.460 129.460 127.908 1.552 RESID 16 (A): HA 5.000 5.000 5.486 -0.486 RESID 16 (A): CA 52.000 52.000 50.069 1.931 RESID 16 (A): CB 19.330 19.330 21.310 -1.980 RESID 16 (A): H 9.113 9.113 8.606 0.507 RESID 17 (F): N 124.070 124.070 122.581 1.489 RESID 17 (F): HA 4.801 4.801 5.051 -0.250 RESID 17 (F): CA 56.230 56.230 56.119 0.111 RESID 17 (F): CB 40.000 40.000 38.526 1.474 RESID 17 (F): H 8.787 8.787 8.160 0.627 RESID 18 (Y): N 118.210 118.210 122.418 -4.208 RESID 18 (Y): HA 4.483 4.483 4.344 0.139 RESID 18 (Y): CA 55.300 55.300 57.573 -2.273 RESID 18 (Y): CB 42.810 42.810 42.324 0.486 RESID 18 (Y): H 7.281 7.281 7.560 -0.279 RESID 19 (N): N 116.800 116.800 118.845 -2.045 RESID 19 (N): HA 4.710 4.710 4.843 -0.133 RESID 19 (N): CA 52.940 52.940 52.587 0.353 RESID 19 (N): CB 39.060 39.060 38.072 0.988 RESID 19 (N): H 8.134 8.134 8.224 -0.090 RESID 20 (Y): N 122.190 122.190 122.648 -0.458 RESID 20 (Y): HA 4.687 4.687 4.647 0.040 RESID 20 (Y): CA 57.720 57.720 57.156 0.564 RESID 20 (Y): CB 42.250 42.250 41.226 1.024 RESID 20 (Y): H 8.993 8.993 8.066 0.927 RESID 21 (D): N 128.520 128.520 126.990 1.530 RESID 21 (D): HA 4.790 4.790 4.722 0.068 RESID 21 (D): CA 52.370 52.370 51.792 0.578 RESID 21 (D): CB 41.130 41.130 43.673 -2.543 RESID 21 (D): H 7.838 7.838 8.394 -0.556 RESID 22 (A): N 125.240 125.240 126.400 -1.160 RESID 22 (A): HA 4.051 4.051 3.898 0.153 RESID 22 (A): CA 52.940 52.940 52.880 0.060 RESID 22 (A): CB 20.450 20.450 19.395 1.055 RESID 22 (A): H 8.103 8.103 8.338 -0.235 RESID 23 (R): N 122.190 122.190 122.512 -0.322 RESID 23 (R): HA 4.346 4.346 4.410 -0.064 RESID 23 (R): CA 55.490 55.490 56.532 -1.042 RESID 23 (R): CB 30.700 30.700 31.709 -1.009 RESID 23 (R): H 8.887 8.887 8.811 0.076 RESID 24 (G): N 105.320 105.320 105.605 -0.285 RESID 24 (G): CA 44.500 44.500 45.029 -0.529 RESID 24 (G): H 7.258 7.258 7.573 -0.315 RESID 25 (A): N 122.190 122.190 121.742 0.448 RESID 25 (A): HA 4.166 4.166 4.268 -0.102 RESID 25 (A): CA 54.440 54.440 53.737 0.703 RESID 25 (A): CB 18.770 18.770 19.206 -0.435 RESID 25 (A): H 8.627 8.627 8.356 0.271 RESID 26 (D): N 114.690 114.690 116.609 -1.919 RESID 26 (D): HA 4.700 4.700 4.460 0.240 RESID 26 (D): CA 53.870 53.870 56.054 -2.184 RESID 26 (D): CB 40.390 40.390 41.118 -0.728 RESID 26 (D): H 8.955 8.955 8.575 0.380 RESID 27 (E): N 118.910 118.910 116.308 2.602 RESID 27 (E): HA 5.202 5.202 4.778 0.424 RESID 27 (E): CA 54.930 54.930 55.486 -0.556 RESID 27 (E): CB 32.880 32.880 32.707 0.173 RESID 27 (E): H 7.537 7.537 7.490 0.047 RESID 28 (L): N 121.490 121.490 119.976 1.514 RESID 28 (L): HA 4.756 4.756 4.728 0.028 RESID 28 (L): CA 53.120 53.120 53.984 -0.864 RESID 28 (L): CB 44.500 44.500 44.857 -0.357 RESID 28 (L): H 8.890 8.890 8.553 0.337 RESID 29 (S): N 115.870 115.870 118.420 -2.550 RESID 29 (S): HA 5.009 5.009 4.309 0.700 RESID 29 (S): CA 58.470 58.470 58.693 -0.223 RESID 29 (S): CB 63.690 63.690 63.830 -0.140 RESID 29 (S): H 7.948 7.948 8.410 -0.462 RESID 30 (L): N 121.260 121.260 126.491 -5.231 RESID 30 (L): HA 4.776 4.776 4.803 -0.027 RESID 30 (L): CA 52.940 52.940 54.256 -1.316 RESID 30 (L): CB 46.370 46.370 45.699 0.671 RESID 30 (L): H 9.500 9.500 8.358 1.142 RESID 31 (Q): N 123.130 123.130 119.107 4.023 RESID 31 (Q): HA 5.065 5.065 5.365 -0.300 RESID 31 (Q): CA 52.940 52.940 53.531 -0.591 RESID 31 (Q): CB 31.190 31.190 33.261 -2.071 RESID 31 (Q): H 9.147 9.147 8.437 0.710 RESID 32 (I): N 120.790 120.790 119.948 0.842 RESID 32 (I): HA 3.032 3.032 4.108 -1.076 RESID 32 (I): CA 64.250 64.250 63.258 0.992 RESID 32 (I): CB 37.940 37.940 37.905 0.035 RESID 32 (I): H 8.016 8.016 8.333 -0.317 RESID 33 (G): N 115.870 115.870 115.258 0.612 RESID 33 (G): CA 44.500 44.500 44.864 -0.364 RESID 33 (G): H 8.775 8.775 9.072 -0.297 RESID 34 (D): N 122.430 122.430 122.126 0.304 RESID 34 (D): HA 4.634 4.634 4.985 -0.351 RESID 34 (D): CA 55.860 55.860 53.849 2.011 RESID 34 (D): CB 41.310 41.310 42.355 -1.045 RESID 34 (D): H 8.686 8.686 7.717 0.969 RESID 35 (T): N 117.980 117.980 117.053 0.927 RESID 35 (T): HA 5.154 5.154 4.927 0.227 RESID 35 (T): CA 61.450 61.450 61.807 -0.357 RESID 35 (T): CB 69.090 69.090 70.471 -1.381 RESID 35 (T): H 8.392 8.392 8.443 -0.051 RESID 36 (V): N 118.200 118.200 119.492 -1.292 RESID 36 (V): HA 5.152 5.152 4.545 0.607 RESID 36 (V): CA 57.910 57.910 59.617 -1.708 RESID 36 (V): CB 34.190 34.190 34.473 -0.283 RESID 36 (V): H 9.016 9.016 8.831 0.185 RESID 37 (H): N 122.190 122.190 125.953 -3.763 RESID 37 (H): HA 4.811 4.811 4.935 -0.124 RESID 37 (H): CA 52.560 52.560 53.716 -1.156 RESID 37 (H): CB 31.260 31.260 30.272 0.988 RESID 37 (H): H 8.491 8.491 8.232 0.259 RESID 38 (I): N 126.650 126.650 128.042 -1.392 RESID 38 (I): HA 3.750 3.750 3.900 -0.150 RESID 38 (I): CA 61.640 61.640 62.268 -0.628 RESID 38 (I): CB 38.880 38.880 36.976 1.904 RESID 38 (I): H 8.638 8.638 8.529 0.109 RESID 39 (L): N 126.180 126.180 129.068 -2.888 RESID 39 (L): HA 4.380 4.380 4.532 -0.152 RESID 39 (L): CA 55.490 55.490 55.696 -0.206 RESID 39 (L): CB 43.750 43.750 43.840 -0.090 RESID 39 (L): H 9.163 9.163 8.498 0.665 RESID 40 (E): N 115.160 115.160 114.167 0.993 RESID 40 (E): HA 5.020 5.020 4.544 0.476 RESID 40 (E): CA 55.090 55.090 55.422 -0.332 RESID 40 (E): CB 35.730 35.730 33.657 2.073 RESID 40 (E): H 7.852 7.852 8.104 -0.252 RESID 41 (T): HA 4.270 4.270 4.500 -0.230 RESID 41 (T): CA 61.250 61.250 59.296 1.954 RESID 41 (T): CB 71.410 71.410 70.487 0.923 RESID 42 (Y): HA 4.550 4.550 4.255 0.295 RESID 43 (E): N 124.100 124.100 120.659 3.441 RESID 43 (E): HA 3.740 3.740 4.141 -0.401 RESID 43 (E): H 8.590 8.590 7.928 0.662 RESID 44 (G): N 110.789 110.789 110.197 0.592 RESID 44 (G): CA 45.440 45.440 45.409 0.031 RESID 44 (G): H 8.432 8.432 8.157 0.275 RESID 45 (W): HA 4.690 4.690 4.445 0.245 RESID 45 (W): CA 57.550 57.550 56.116 1.434 RESID 46 (Y): HA 5.600 5.600 4.638 0.962 RESID 46 (Y): CA 54.060 54.060 54.750 -0.690 RESID 46 (Y): CB 42.650 42.650 41.212 1.438 RESID 47 (R): N 118.100 118.100 122.303 -4.203 RESID 47 (R): HA 5.094 5.094 5.010 0.084 RESID 47 (R): CA 54.060 54.060 54.554 -0.494 RESID 47 (R): CB 33.250 33.250 33.453 -0.203 RESID 47 (R): H 8.492 8.492 8.849 -0.357 RESID 48 (G): N 114.000 114.000 113.106 0.894 RESID 48 (G): CA 46.560 46.560 44.927 1.633 RESID 48 (G): H 9.183 9.183 8.680 0.503 RESID 49 (Y): N 116.100 116.100 115.454 0.646 RESID 49 (Y): HA 5.373 5.373 5.228 0.145 RESID 49 (Y): CA 55.110 55.110 55.583 -0.472 RESID 49 (Y): CB 40.750 40.750 40.089 0.661 RESID 49 (Y): H 8.194 8.194 8.062 0.132 RESID 50 (T): N 112.350 112.350 117.355 -5.005 RESID 50 (T): HA 5.105 5.105 4.457 0.648 RESID 50 (T): CA 59.770 59.770 62.079 -2.309 RESID 50 (T): CB 69.460 69.460 69.620 -0.160 RESID 50 (T): H 9.441 9.441 8.725 0.716 RESID 51 (L): N 121.260 121.260 121.785 -0.525 RESID 51 (L): HA 4.236 4.236 4.080 0.156 RESID 51 (L): CA 56.790 56.790 57.328 -0.538 RESID 51 (L): CB 40.000 40.000 40.980 -0.980 RESID 51 (L): H 8.310 8.310 8.635 -0.325 RESID 52 (R): N 116.570 116.570 118.197 -1.627 RESID 52 (R): HA 4.250 4.250 4.222 0.028 RESID 52 (R): CA 57.350 57.350 58.219 -0.869 RESID 52 (R): CB 30.510 30.510 30.681 -0.171 RESID 52 (R): H 8.047 8.047 8.186 -0.139 RESID 53 (K): N 122.660 122.660 118.495 4.165 RESID 53 (K): HA 4.616 4.616 4.490 0.126 RESID 53 (K): CA 54.620 54.620 55.389 -0.769 RESID 53 (K): CB 32.860 32.860 30.716 2.144 RESID 53 (K): H 7.649 7.649 8.122 -0.473 RESID 54 (K): N 125.010 125.010 119.713 5.297 RESID 54 (K): HA 4.090 4.090 4.171 -0.081 RESID 54 (K): CA 58.470 58.470 58.050 0.420 RESID 54 (K): CB 32.130 32.130 32.657 -0.527 RESID 54 (K): H 8.496 8.496 7.995 0.501 RESID 55 (S): N 110.240 110.240 112.225 -1.985 RESID 55 (S): HA 4.122 4.122 4.373 -0.251 RESID 55 (S): CA 58.960 58.960 58.879 0.081 RESID 55 (S): CB 63.310 63.310 63.774 -0.464 RESID 55 (S): H 7.857 7.857 8.087 -0.230 RESID 56 (K): N 124.070 124.070 122.004 2.066 RESID 56 (K): HA 4.668 4.668 4.470 0.198 RESID 56 (K): CA 54.810 54.810 55.882 -1.072 RESID 56 (K): CB 33.250 33.250 34.046 -0.796 RESID 56 (K): H 7.473 7.473 7.951 -0.478 RESID 57 (K): N 125.940 125.940 119.891 6.049 RESID 57 (K): HA 5.341 5.341 4.918 0.423 RESID 57 (K): CA 54.620 54.620 55.000 -0.380 RESID 57 (K): CB 34.240 34.240 36.033 -1.793 RESID 57 (K): H 8.474 8.474 8.253 0.221 RESID 58 (G): N 109.540 109.540 108.531 1.009 RESID 58 (G): CA 45.620 45.620 44.968 0.652 RESID 58 (G): H 9.075 9.075 8.670 0.405 RESID 59 (I): N 113.900 113.900 115.367 -1.467 RESID 59 (I): HA 6.000 6.000 5.106 0.894 RESID 59 (I): CA 59.590 59.590 58.475 1.115 RESID 59 (I): CB 41.140 41.140 41.364 -0.224 RESID 59 (I): H 8.628 8.628 8.192 0.436 RESID 60 (F): N 117.040 117.040 117.105 -0.065 RESID 60 (F): HA 5.120 5.120 5.529 -0.409 RESID 60 (F): CA 54.060 54.060 55.101 -1.041 RESID 60 (F): CB 37.190 37.190 40.410 -3.220 RESID 60 (F): H 8.724 8.724 8.779 -0.055 RESID 61 (P): HA 3.480 3.480 4.411 -0.931 RESID 61 (P): CA 62.200 62.200 62.284 -0.084 RESID 61 (P): CB 31.190 31.190 32.401 -1.211 RESID 62 (A): N 124.770 124.770 126.108 -1.338 RESID 62 (A): HA 3.710 3.710 3.990 -0.280 RESID 62 (A): CA 54.370 54.370 54.381 -0.011 RESID 62 (A): CB 17.650 17.650 18.010 -0.360 RESID 62 (A): H 7.898 7.898 8.317 -0.419 RESID 63 (S): N 109.700 109.700 115.000 -5.300 RESID 63 (S): HA 4.200 4.200 4.160 0.040 RESID 63 (S): CA 59.400 59.400 60.324 -0.924 RESID 63 (S): CB 62.380 62.380 62.976 -0.596 RESID 63 (S): H 8.030 8.030 8.492 -0.462 RESID 64 (Y): N 120.300 120.300 111.902 8.398 RESID 64 (Y): HA 4.250 4.250 4.415 -0.165 RESID 64 (Y): CA 57.720 57.720 54.664 3.056 RESID 64 (Y): CB 37.560 37.560 37.126 0.434 RESID 64 (Y): H 7.128 7.128 6.918 0.210 RESID 65 (I): N 118.000 118.000 121.710 -3.710 RESID 65 (I): HA 4.810 4.810 4.931 -0.121 RESID 65 (I): CA 56.980 56.980 59.406 -2.426 RESID 65 (I): CB 39.630 39.630 38.948 0.682 RESID 65 (I): H 7.671 7.671 7.492 0.179 RESID 66 (H): N 124.300 124.300 127.163 -2.863 RESID 66 (H): HA 5.130 5.130 4.906 0.224 RESID 66 (H): CA 53.060 53.060 54.877 -1.817 RESID 66 (H): CB 30.510 30.510 33.146 -2.636 RESID 66 (H): H 9.159 9.159 8.867 0.292 RESID 67 (L): N 127.580 127.580 127.773 -0.193 RESID 67 (L): HA 4.570 4.570 4.250 0.320 RESID 67 (L): CA 55.300 55.300 55.010 0.290 RESID 67 (L): CB 42.060 42.060 41.177 0.883 RESID 67 (L): H 8.992 8.992 8.499 0.493 RESID 68 (K): N 121.900 121.900 124.592 -2.692 RESID 68 (K): HA 4.490 4.490 4.495 -0.005 RESID 68 (K): CA 55.110 55.110 55.243 -0.133 RESID 68 (K): CB 34.610 34.610 33.743 0.867 RESID 68 (K): H 8.499 8.499 7.882 0.617 RESID 69 (E): N 122.190 122.190 119.761 2.429 RESID 69 (E): HA 4.280 4.280 4.369 -0.089 RESID 69 (E): CA 56.610 56.610 55.388 1.222 RESID 69 (E): CB 30.330 30.330 29.598 0.732 RESID 69 (E): H 8.569 8.569 8.588 -0.019 RESID 70 (A): N 123.370 123.370 120.905 2.465 RESID 70 (A): HA 4.200 4.200 4.032 0.168 RESID 70 (A): CA 51.810 51.810 52.928 -1.117 RESID 70 (A): CB 19.700 19.700 18.805 0.895 RESID 70 (A): H 8.181 8.181 8.152 0.029 RESID 71 (I): N 120.080 120.080 119.614 0.466 RESID 71 (I): HA 4.070 4.070 4.741 -0.671 RESID 71 (I): CA 60.330 60.330 61.190 -0.860 RESID 71 (I): CB 38.690 38.690 37.787 0.903 RESID 71 (I): H 7.776 7.776 9.015 -1.239 RESID 72 (V): N 124.540 124.540 122.924 1.616 RESID 72 (V): HA 4.070 4.070 4.635 -0.565 RESID 72 (V): CA 61.640 61.640 61.058 0.582 RESID 72 (V): CB 32.690 32.690 33.434 -0.744 RESID 72 (V): H 8.089 8.089 8.153 -0.064 RESID 73 (E): N 125.940 125.940 120.057 5.883 RESID 73 (E): HA 4.280 4.280 4.235 0.045 RESID 73 (E): CA 56.610 56.610 57.322 -0.712 RESID 73 (E): CB 30.710 30.710 28.150 2.560 RESID 73 (E): H 8.464 8.464 9.496 -1.032 N HA C CA CB H RESID 3 (R): ----- -0.123 ----- 0.339 -0.470 ----- RESID 4 (W): 2.714 -0.048 ----- 0.778 -0.095 -0.305 RESID 5 (V): ----- 0.418 ----- ----- -0.845 ----- RESID 6 (P): ----- 0.300 ----- ----- 2.408 ----- RESID 7 (T): ----- 0.444 ----- -2.039 1.472 ----- RESID 8 (K): ----- 0.037 ----- 0.820 1.212 ----- RESID 10 (E): ----- 0.183 ----- 0.231 -0.251 ----- RESID 11 (E): 2.271 -0.027 ----- -0.228 -1.008 -0.466 RESID 12 (K): ----- -0.010 ----- -0.740 -1.080 ----- RESID 13 (Y): ----- 0.793 ----- 0.465 1.605 ----- RESID 14 (G): -0.980 ----- ----- 0.648 ----- -0.364 RESID 15 (V): 0.186 0.666 ----- -0.754 0.770 0.019 RESID 16 (A): 1.552 -0.486 ----- 1.931 -1.980 0.507 RESID 17 (F): 1.489 -0.250 ----- 0.111 1.474 0.627 RESID 18 (Y): -4.208 0.139 ----- -2.273 0.486 -0.279 RESID 19 (N): -2.045 -0.133 ----- 0.353 0.988 -0.090 RESID 20 (Y): -0.458 0.040 ----- 0.564 1.024 0.927 RESID 21 (D): 1.530 0.068 ----- 0.578 -2.543 -0.556 RESID 22 (A): -1.160 0.153 ----- 0.060 1.055 -0.235 RESID 23 (R): -0.322 -0.064 ----- -1.042 -1.009 0.076 RESID 24 (G): -0.285 ----- ----- -0.529 ----- -0.315 RESID 25 (A): 0.448 -0.102 ----- 0.703 -0.435 0.271 RESID 26 (D): -1.919 0.240 ----- -2.184 -0.728 0.380 RESID 27 (E): 2.602 0.424 ----- -0.556 0.173 0.047 RESID 28 (L): 1.514 0.028 ----- -0.864 -0.357 0.337 RESID 29 (S): -2.550 0.700 ----- -0.223 -0.140 -0.462 RESID 30 (L): -5.231 -0.027 ----- -1.316 0.671 1.142 RESID 31 (Q): 4.023 -0.300 ----- -0.591 -2.071 0.710 RESID 32 (I): 0.842 -1.076 ----- 0.992 0.035 -0.317 RESID 33 (G): 0.612 ----- ----- -0.364 ----- -0.297 RESID 34 (D): 0.304 -0.351 ----- 2.011 -1.045 0.969 RESID 35 (T): 0.927 0.227 ----- -0.357 -1.381 -0.051 RESID 36 (V): -1.292 0.607 ----- -1.708 -0.283 0.185 RESID 37 (H): -3.763 -0.124 ----- -1.156 0.988 0.259 RESID 38 (I): -1.392 -0.150 ----- -0.628 1.904 0.109 RESID 39 (L): -2.888 -0.152 ----- -0.206 -0.090 0.665 RESID 40 (E): 0.993 0.476 ----- -0.332 2.073 -0.252 RESID 41 (T): ----- -0.230 ----- 1.954 0.923 ----- RESID 42 (Y): ----- 0.295 ----- ----- ----- ----- RESID 43 (E): 3.441 -0.401 ----- ----- ----- 0.662 RESID 44 (G): 0.592 ----- ----- 0.031 ----- 0.275 RESID 45 (W): ----- 0.245 ----- 1.434 ----- ----- RESID 46 (Y): ----- 0.962 ----- -0.690 1.438 ----- RESID 47 (R): -4.203 0.084 ----- -0.494 -0.203 -0.357 RESID 48 (G): 0.894 ----- ----- 1.633 ----- 0.503 RESID 49 (Y): 0.646 0.145 ----- -0.472 0.661 0.132 RESID 50 (T): -5.005 0.648 ----- -2.309 -0.160 0.716 RESID 51 (L): -0.525 0.156 ----- -0.538 -0.980 -0.325 RESID 52 (R): -1.627 0.028 ----- -0.869 -0.171 -0.139 RESID 53 (K): 4.165 0.126 ----- -0.769 2.144 -0.473 RESID 54 (K): 5.297 -0.081 ----- 0.420 -0.527 0.501 RESID 55 (S): -1.985 -0.251 ----- 0.081 -0.464 -0.230 RESID 56 (K): 2.066 0.198 ----- -1.072 -0.796 -0.478 RESID 57 (K): 6.049 0.423 ----- -0.380 -1.793 0.221 RESID 58 (G): 1.009 ----- ----- 0.652 ----- 0.405 RESID 59 (I): -1.467 0.894 ----- 1.115 -0.224 0.436 RESID 60 (F): -0.065 -0.409 ----- -1.041 -3.220 -0.055 RESID 61 (P): ----- -0.931 ----- -0.084 -1.211 ----- RESID 62 (A): -1.338 -0.280 ----- -0.011 -0.360 -0.419 RESID 63 (S): -5.300 0.040 ----- -0.924 -0.596 -0.462 RESID 64 (Y): 8.398 -0.165 ----- 3.056 0.434 0.210 RESID 65 (I): -3.710 -0.121 ----- -2.426 0.682 0.179 RESID 66 (H): -2.863 0.224 ----- -1.817 -2.636 0.292 RESID 67 (L): -0.193 0.320 ----- 0.290 0.883 0.493 RESID 68 (K): -2.692 -0.005 ----- -0.133 0.867 0.617 RESID 69 (E): 2.429 -0.089 ----- 1.222 0.732 -0.019 RESID 70 (A): 2.465 0.168 ----- -1.117 0.895 0.029 RESID 71 (I): 0.466 -0.671 ----- -0.860 0.903 -1.239 RESID 72 (V): 1.616 -0.565 ----- 0.582 -0.744 -0.064 RESID 73 (E): 5.883 0.045 ----- -0.712 2.560 -1.032 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 58 Average Difference: -0.160 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 77 Average Difference: -0.015 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 67 Average Difference: 0.168 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 62 Average Difference: -0.021 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 58 Average Difference: -0.064 +/- 0.475 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 116.510 -0.110 RESID 2 (T): HA 4.120 4.120 4.452 -0.332 RESID 2 (T): CA 62.100 62.100 62.440 -0.340 RESID 2 (T): CB 69.440 69.440 70.639 -1.199 RESID 2 (T): H 8.150 8.150 7.617 0.533 RESID 3 (R): HA 4.310 4.310 4.497 -0.187 RESID 3 (R): CA 55.750 55.750 57.041 -1.292 RESID 3 (R): CB 30.620 30.620 30.806 -0.186 RESID 4 (W): N 123.300 123.300 124.833 -1.533 RESID 4 (W): HA 4.480 4.480 5.099 -0.619 RESID 4 (W): CA 57.560 57.560 56.059 1.501 RESID 4 (W): CB 29.490 29.490 31.725 -2.235 RESID 4 (W): H 8.108 8.108 8.594 -0.486 RESID 5 (V): HA 4.570 4.570 4.529 0.041 RESID 5 (V): CB 30.840 30.840 33.315 -2.474 RESID 6 (P): HA 4.810 4.810 4.636 0.174 RESID 6 (P): CB 32.210 32.210 30.964 1.246 RESID 7 (T): HA 4.270 4.270 3.813 0.457 RESID 7 (T): CA 60.890 60.890 62.726 -1.836 RESID 7 (T): CB 70.140 70.140 69.133 1.006 RESID 8 (K): HA 4.440 4.440 4.322 0.118 RESID 8 (K): CA 55.980 55.980 55.558 0.422 RESID 8 (K): CB 35.050 35.050 33.456 1.594 RESID 10 (E): HA 4.580 4.580 4.490 0.090 RESID 10 (E): CA 55.570 55.570 55.884 -0.314 RESID 10 (E): CB 30.780 30.780 31.723 -0.943 RESID 11 (E): N 122.500 122.500 120.646 1.854 RESID 11 (E): HA 4.340 4.340 4.298 0.042 RESID 11 (E): CA 57.140 57.140 57.628 -0.488 RESID 11 (E): CB 29.400 29.400 30.361 -0.961 RESID 11 (E): H 8.271 8.271 8.593 -0.322 RESID 12 (K): HA 4.380 4.380 4.331 0.049 RESID 12 (K): CA 55.790 55.790 56.618 -0.828 RESID 12 (K): CB 33.600 33.600 34.296 -0.696 RESID 13 (Y): HA 5.560 5.560 4.641 0.919 RESID 13 (Y): CA 55.860 55.860 55.946 -0.086 RESID 13 (Y): CB 42.440 42.440 40.366 2.074 RESID 14 (G): N 105.320 105.320 106.420 -1.100 RESID 14 (G): CA 45.240 45.240 44.771 0.469 RESID 14 (G): H 8.401 8.401 8.947 -0.546 RESID 15 (V): N 118.900 118.900 118.874 0.026 RESID 15 (V): HA 5.341 5.341 4.701 0.640 RESID 15 (V): CA 59.210 59.210 60.365 -1.155 RESID 15 (V): CB 35.740 35.740 36.523 -0.783 RESID 15 (V): H 8.851 8.851 8.858 -0.007 RESID 16 (A): N 129.460 129.460 125.279 4.181 RESID 16 (A): HA 5.000 5.000 4.840 0.160 RESID 16 (A): CA 52.000 52.000 50.211 1.789 RESID 16 (A): CB 19.330 19.330 20.601 -1.271 RESID 16 (A): H 9.113 9.113 8.432 0.681 RESID 17 (F): N 124.070 124.070 122.476 1.594 RESID 17 (F): HA 4.801 4.801 4.796 0.005 RESID 17 (F): CA 56.230 56.230 56.699 -0.469 RESID 17 (F): CB 40.000 40.000 38.380 1.620 RESID 17 (F): H 8.787 8.787 7.336 1.451 RESID 18 (Y): N 118.210 118.210 123.585 -5.375 RESID 18 (Y): HA 4.483 4.483 4.449 0.034 RESID 18 (Y): CA 55.300 55.300 57.719 -2.419 RESID 18 (Y): CB 42.810 42.810 42.739 0.071 RESID 18 (Y): H 7.281 7.281 7.624 -0.343 RESID 19 (N): N 116.800 116.800 120.355 -3.555 RESID 19 (N): HA 4.710 4.710 4.783 -0.073 RESID 19 (N): CA 52.940 52.940 52.562 0.378 RESID 19 (N): CB 39.060 39.060 38.389 0.671 RESID 19 (N): H 8.134 8.134 7.604 0.530 RESID 20 (Y): N 122.190 122.190 121.374 0.816 RESID 20 (Y): HA 4.687 4.687 4.612 0.075 RESID 20 (Y): CA 57.720 57.720 59.196 -1.476 RESID 20 (Y): CB 42.250 42.250 40.395 1.855 RESID 20 (Y): H 8.993 8.993 8.055 0.938 RESID 21 (D): N 128.520 128.520 126.422 2.098 RESID 21 (D): HA 4.790 4.790 4.848 -0.058 RESID 21 (D): CA 52.370 52.370 52.732 -0.362 RESID 21 (D): CB 41.130 41.130 42.542 -1.412 RESID 21 (D): H 7.838 7.838 8.325 -0.487 RESID 22 (A): N 125.240 125.240 126.006 -0.766 RESID 22 (A): HA 4.051 4.051 4.418 -0.367 RESID 22 (A): CA 52.940 52.940 53.139 -0.199 RESID 22 (A): CB 20.450 20.450 19.474 0.976 RESID 22 (A): H 8.103 8.103 8.562 -0.459 RESID 23 (R): N 122.190 122.190 121.604 0.586 RESID 23 (R): HA 4.346 4.346 4.459 -0.113 RESID 23 (R): CA 55.490 55.490 55.720 -0.230 RESID 23 (R): CB 30.700 30.700 30.122 0.578 RESID 23 (R): H 8.887 8.887 8.613 0.274 RESID 24 (G): N 105.320 105.320 106.153 -0.833 RESID 24 (G): CA 44.500 44.500 45.082 -0.582 RESID 24 (G): H 7.258 7.258 7.378 -0.120 RESID 25 (A): N 122.190 122.190 121.900 0.290 RESID 25 (A): HA 4.166 4.166 4.245 -0.079 RESID 25 (A): CA 54.440 54.440 53.974 0.466 RESID 25 (A): CB 18.770 18.770 19.113 -0.343 RESID 25 (A): H 8.627 8.627 8.519 0.108 RESID 26 (D): N 114.690 114.690 115.737 -1.047 RESID 26 (D): HA 4.700 4.700 4.400 0.300 RESID 26 (D): CA 53.870 53.870 56.217 -2.347 RESID 26 (D): CB 40.390 40.390 41.144 -0.754 RESID 26 (D): H 8.955 8.955 8.602 0.353 RESID 27 (E): N 118.910 118.910 115.632 3.278 RESID 27 (E): HA 5.202 5.202 4.721 0.481 RESID 27 (E): CA 54.930 54.930 54.794 0.136 RESID 27 (E): CB 32.880 32.880 33.117 -0.237 RESID 27 (E): H 7.537 7.537 7.634 -0.097 RESID 28 (L): N 121.490 121.490 121.039 0.451 RESID 28 (L): HA 4.756 4.756 4.754 0.002 RESID 28 (L): CA 53.120 53.120 53.805 -0.685 RESID 28 (L): CB 44.500 44.500 44.873 -0.373 RESID 28 (L): H 8.890 8.890 8.349 0.541 RESID 29 (S): N 115.870 115.870 118.598 -2.728 RESID 29 (S): HA 5.009 5.009 4.723 0.286 RESID 29 (S): CA 58.470 58.470 58.938 -0.468 RESID 29 (S): CB 63.690 63.690 63.855 -0.165 RESID 29 (S): H 7.948 7.948 8.438 -0.490 RESID 30 (L): N 121.260 121.260 125.288 -4.028 RESID 30 (L): HA 4.776 4.776 4.710 0.066 RESID 30 (L): CA 52.940 52.940 53.976 -1.036 RESID 30 (L): CB 46.370 46.370 45.483 0.887 RESID 30 (L): H 9.500 9.500 8.345 1.155 RESID 31 (Q): N 123.130 123.130 119.303 3.827 RESID 31 (Q): HA 5.065 5.065 4.843 0.222 RESID 31 (Q): CA 52.940 52.940 53.687 -0.747 RESID 31 (Q): CB 31.190 31.190 32.544 -1.354 RESID 31 (Q): H 9.147 9.147 8.440 0.707 RESID 32 (I): N 120.790 120.790 120.755 0.035 RESID 32 (I): HA 3.032 3.032 4.123 -1.091 RESID 32 (I): CA 64.250 64.250 63.253 0.997 RESID 32 (I): CB 37.940 37.940 37.672 0.268 RESID 32 (I): H 8.016 8.016 8.640 -0.624 RESID 33 (G): N 115.870 115.870 115.503 0.367 RESID 33 (G): CA 44.500 44.500 44.688 -0.188 RESID 33 (G): H 8.775 8.775 8.959 -0.184 RESID 34 (D): N 122.430 122.430 122.618 -0.188 RESID 34 (D): HA 4.634 4.634 4.896 -0.262 RESID 34 (D): CA 55.860 55.860 54.423 1.437 RESID 34 (D): CB 41.310 41.310 41.894 -0.584 RESID 34 (D): H 8.686 8.686 7.834 0.852 RESID 35 (T): N 117.980 117.980 117.350 0.630 RESID 35 (T): HA 5.154 5.154 4.898 0.256 RESID 35 (T): CA 61.450 61.450 61.946 -0.496 RESID 35 (T): CB 69.090 69.090 70.025 -0.935 RESID 35 (T): H 8.392 8.392 8.415 -0.023 RESID 36 (V): N 118.200 118.200 117.699 0.501 RESID 36 (V): HA 5.152 5.152 4.562 0.590 RESID 36 (V): CA 57.910 57.910 60.140 -2.230 RESID 36 (V): CB 34.190 34.190 34.669 -0.479 RESID 36 (V): H 9.016 9.016 9.055 -0.039 RESID 37 (H): N 122.190 122.190 126.681 -4.491 RESID 37 (H): HA 4.811 4.811 4.881 -0.070 RESID 37 (H): CA 52.560 52.560 53.945 -1.385 RESID 37 (H): CB 31.260 31.260 30.730 0.530 RESID 37 (H): H 8.491 8.491 8.282 0.209 RESID 38 (I): N 126.650 126.650 127.048 -0.398 RESID 38 (I): HA 3.750 3.750 4.165 -0.415 RESID 38 (I): CA 61.640 61.640 59.786 1.854 RESID 38 (I): CB 38.880 38.880 36.107 2.773 RESID 38 (I): H 8.638 8.638 8.417 0.221 RESID 39 (L): N 126.180 126.180 123.021 3.159 RESID 39 (L): HA 4.380 4.380 4.852 -0.472 RESID 39 (L): CA 55.490 55.490 54.962 0.528 RESID 39 (L): CB 43.750 43.750 43.884 -0.134 RESID 39 (L): H 9.163 9.163 8.892 0.271 RESID 40 (E): N 115.160 115.160 116.878 -1.718 RESID 40 (E): HA 5.020 5.020 5.029 -0.009 RESID 40 (E): CA 55.090 55.090 55.728 -0.638 RESID 40 (E): CB 35.730 35.730 34.292 1.438 RESID 40 (E): H 7.852 7.852 7.769 0.083 RESID 41 (T): HA 4.270 4.270 4.373 -0.103 RESID 41 (T): CA 61.250 61.250 60.168 1.082 RESID 41 (T): CB 71.410 71.410 70.019 1.391 RESID 42 (Y): HA 4.550 4.550 4.344 0.206 RESID 43 (E): N 124.100 124.100 119.843 4.257 RESID 43 (E): HA 3.740 3.740 4.665 -0.925 RESID 43 (E): H 8.590 8.590 8.368 0.222 RESID 44 (G): N 110.789 110.789 110.228 0.561 RESID 44 (G): CA 45.440 45.440 45.483 -0.043 RESID 44 (G): H 8.432 8.432 8.579 -0.147 RESID 45 (W): HA 4.690 4.690 4.875 -0.185 RESID 45 (W): CA 57.550 57.550 55.953 1.597 RESID 46 (Y): HA 5.600 5.600 4.577 1.023 RESID 46 (Y): CA 54.060 54.060 55.077 -1.017 RESID 46 (Y): CB 42.650 42.650 41.196 1.454 RESID 47 (R): N 118.100 118.100 119.411 -1.311 RESID 47 (R): HA 5.094 5.094 5.035 0.059 RESID 47 (R): CA 54.060 54.060 54.237 -0.177 RESID 47 (R): CB 33.250 33.250 34.568 -1.318 RESID 47 (R): H 8.492 8.492 8.213 0.279 RESID 48 (G): N 114.000 114.000 111.219 2.781 RESID 48 (G): CA 46.560 46.560 45.991 0.569 RESID 48 (G): H 9.183 9.183 8.729 0.454 RESID 49 (Y): N 116.100 116.100 115.301 0.799 RESID 49 (Y): HA 5.373 5.373 5.443 -0.070 RESID 49 (Y): CA 55.110 55.110 55.286 -0.176 RESID 49 (Y): CB 40.750 40.750 40.711 0.039 RESID 49 (Y): H 8.194 8.194 8.224 -0.030 RESID 50 (T): N 112.350 112.350 116.466 -4.116 RESID 50 (T): HA 5.105 5.105 4.483 0.622 RESID 50 (T): CA 59.770 59.770 61.621 -1.851 RESID 50 (T): CB 69.460 69.460 69.567 -0.107 RESID 50 (T): H 9.441 9.441 8.853 0.588 RESID 51 (L): N 121.260 121.260 122.172 -0.912 RESID 51 (L): HA 4.236 4.236 4.004 0.232 RESID 51 (L): CA 56.790 56.790 57.239 -0.449 RESID 51 (L): CB 40.000 40.000 41.017 -1.017 RESID 51 (L): H 8.310 8.310 8.081 0.229 RESID 52 (R): N 116.570 116.570 117.581 -1.011 RESID 52 (R): HA 4.250 4.250 4.140 0.110 RESID 52 (R): CA 57.350 57.350 58.239 -0.889 RESID 52 (R): CB 30.510 30.510 30.622 -0.112 RESID 52 (R): H 8.047 8.047 8.335 -0.288 RESID 53 (K): N 122.660 122.660 117.863 4.797 RESID 53 (K): HA 4.616 4.616 4.598 0.018 RESID 53 (K): CA 54.620 54.620 55.308 -0.688 RESID 53 (K): CB 32.860 32.860 31.928 0.932 RESID 53 (K): H 7.649 7.649 7.500 0.149 RESID 54 (K): N 125.010 125.010 122.126 2.884 RESID 54 (K): HA 4.090 4.090 4.319 -0.229 RESID 54 (K): CA 58.470 58.470 59.083 -0.613 RESID 54 (K): CB 32.130 32.130 32.094 0.036 RESID 54 (K): H 8.496 8.496 8.584 -0.088 RESID 55 (S): N 110.240 110.240 113.748 -3.508 RESID 55 (S): HA 4.122 4.122 4.284 -0.162 RESID 55 (S): CA 58.960 58.960 60.114 -1.154 RESID 55 (S): CB 63.310 63.310 63.392 -0.082 RESID 55 (S): H 7.857 7.857 8.255 -0.398 RESID 56 (K): N 124.070 124.070 121.673 2.397 RESID 56 (K): HA 4.668 4.668 4.269 0.399 RESID 56 (K): CA 54.810 54.810 56.422 -1.613 RESID 56 (K): CB 33.250 33.250 33.390 -0.140 RESID 56 (K): H 7.473 7.473 7.442 0.031 RESID 57 (K): N 125.940 125.940 122.812 3.128 RESID 57 (K): HA 5.341 5.341 5.047 0.294 RESID 57 (K): CA 54.620 54.620 54.883 -0.263 RESID 57 (K): CB 34.240 34.240 36.350 -2.111 RESID 57 (K): H 8.474 8.474 8.267 0.207 RESID 58 (G): N 109.540 109.540 110.767 -1.227 RESID 58 (G): CA 45.620 45.620 44.514 1.106 RESID 58 (G): H 9.075 9.075 8.694 0.381 RESID 59 (I): N 113.900 113.900 115.001 -1.101 RESID 59 (I): HA 6.000 6.000 4.949 1.051 RESID 59 (I): CA 59.590 59.590 58.255 1.335 RESID 59 (I): CB 41.140 41.140 41.665 -0.525 RESID 59 (I): H 8.628 8.628 8.004 0.624 RESID 60 (F): N 117.040 117.040 114.626 2.414 RESID 60 (F): HA 5.120 5.120 5.254 -0.134 RESID 60 (F): CA 54.060 54.060 55.097 -1.037 RESID 60 (F): CB 37.190 37.190 38.828 -1.638 RESID 60 (F): H 8.724 8.724 8.044 0.680 RESID 61 (P): HA 3.480 3.480 4.645 -1.165 RESID 61 (P): CA 62.200 62.200 62.541 -0.341 RESID 61 (P): CB 31.190 31.190 32.518 -1.328 RESID 62 (A): N 124.770 124.770 127.083 -2.313 RESID 62 (A): HA 3.710 3.710 4.071 -0.361 RESID 62 (A): CA 54.370 54.370 54.263 0.107 RESID 62 (A): CB 17.650 17.650 18.087 -0.437 RESID 62 (A): H 7.898 7.898 8.249 -0.351 RESID 63 (S): N 109.700 109.700 112.841 -3.141 RESID 63 (S): HA 4.200 4.200 4.274 -0.074 RESID 63 (S): CA 59.400 59.400 59.320 0.080 RESID 63 (S): CB 62.380 62.380 62.560 -0.180 RESID 63 (S): H 8.030 8.030 8.273 -0.243 RESID 64 (Y): N 120.300 120.300 118.234 2.066 RESID 64 (Y): HA 4.250 4.250 4.425 -0.175 RESID 64 (Y): CA 57.720 57.720 56.342 1.378 RESID 64 (Y): CB 37.560 37.560 38.736 -1.176 RESID 64 (Y): H 7.128 7.128 7.416 -0.288 RESID 65 (I): N 118.000 118.000 118.386 -0.386 RESID 65 (I): HA 4.810 4.810 4.601 0.209 RESID 65 (I): CA 56.980 56.980 58.983 -2.003 RESID 65 (I): CB 39.630 39.630 41.424 -1.794 RESID 65 (I): H 7.671 7.671 7.301 0.370 RESID 66 (H): N 124.300 124.300 124.208 0.092 RESID 66 (H): HA 5.130 5.130 4.928 0.202 RESID 66 (H): CA 53.060 53.060 55.244 -2.184 RESID 66 (H): CB 30.510 30.510 33.080 -2.570 RESID 66 (H): H 9.159 9.159 9.038 0.121 RESID 67 (L): N 127.580 127.580 127.515 0.065 RESID 67 (L): HA 4.570 4.570 4.207 0.363 RESID 67 (L): CA 55.300 55.300 56.330 -1.030 RESID 67 (L): CB 42.060 42.060 42.275 -0.215 RESID 67 (L): H 8.992 8.992 8.509 0.483 RESID 68 (K): N 121.900 121.900 122.461 -0.561 RESID 68 (K): HA 4.490 4.490 4.702 -0.212 RESID 68 (K): CA 55.110 55.110 54.245 0.865 RESID 68 (K): CB 34.610 34.610 35.052 -0.442 RESID 68 (K): H 8.499 8.499 8.170 0.329 RESID 69 (E): N 122.190 122.190 121.707 0.483 RESID 69 (E): HA 4.280 4.280 4.358 -0.078 RESID 69 (E): CA 56.610 56.610 56.073 0.537 RESID 69 (E): CB 30.330 30.330 28.756 1.574 RESID 69 (E): H 8.569 8.569 8.693 -0.124 RESID 70 (A): N 123.370 123.370 127.710 -4.340 RESID 70 (A): HA 4.200 4.200 4.109 0.091 RESID 70 (A): CA 51.810 51.810 52.080 -0.270 RESID 70 (A): CB 19.700 19.700 19.366 0.334 RESID 70 (A): H 8.181 8.181 7.686 0.495 RESID 71 (I): N 120.080 120.080 114.320 5.760 RESID 71 (I): HA 4.070 4.070 4.417 -0.347 RESID 71 (I): CA 60.330 60.330 60.190 0.140 RESID 71 (I): CB 38.690 38.690 40.160 -1.470 RESID 71 (I): H 7.776 7.776 7.973 -0.197 RESID 72 (V): N 124.540 124.540 118.672 5.868 RESID 72 (V): HA 4.070 4.070 4.364 -0.294 RESID 72 (V): CA 61.640 61.640 61.898 -0.258 RESID 72 (V): CB 32.690 32.690 31.542 1.148 RESID 72 (V): H 8.089 8.089 8.401 -0.312 RESID 73 (E): N 125.940 125.940 122.308 3.632 RESID 73 (E): HA 4.280 4.280 4.576 -0.296 RESID 73 (E): CA 56.610 56.610 55.749 0.861 RESID 73 (E): CB 30.710 30.710 29.090 1.621 RESID 73 (E): H 8.464 8.464 8.213 0.251 N HA C CA CB H RESID 3 (R): ----- -0.187 ----- -1.292 -0.186 ----- RESID 4 (W): -1.533 -0.619 ----- 1.501 -2.235 -0.486 RESID 5 (V): ----- 0.041 ----- ----- -2.474 ----- RESID 6 (P): ----- 0.174 ----- ----- 1.246 ----- RESID 7 (T): ----- 0.457 ----- -1.836 1.006 ----- RESID 8 (K): ----- 0.118 ----- 0.422 1.594 ----- RESID 10 (E): ----- 0.090 ----- -0.314 -0.943 ----- RESID 11 (E): 1.854 0.042 ----- -0.488 -0.961 -0.322 RESID 12 (K): ----- 0.049 ----- -0.828 -0.696 ----- RESID 13 (Y): ----- 0.919 ----- -0.086 2.074 ----- RESID 14 (G): -1.100 ----- ----- 0.469 ----- -0.546 RESID 15 (V): 0.026 0.640 ----- -1.155 -0.783 -0.007 RESID 16 (A): 4.181 0.160 ----- 1.789 -1.271 0.681 RESID 17 (F): 1.594 0.005 ----- -0.469 1.620 1.451 RESID 18 (Y): -5.375 0.034 ----- -2.419 0.071 -0.343 RESID 19 (N): -3.555 -0.073 ----- 0.378 0.671 0.530 RESID 20 (Y): 0.816 0.075 ----- -1.476 1.855 0.938 RESID 21 (D): 2.098 -0.058 ----- -0.362 -1.412 -0.487 RESID 22 (A): -0.766 -0.367 ----- -0.199 0.976 -0.459 RESID 23 (R): 0.586 -0.113 ----- -0.230 0.578 0.274 RESID 24 (G): -0.833 ----- ----- -0.582 ----- -0.120 RESID 25 (A): 0.290 -0.079 ----- 0.466 -0.343 0.108 RESID 26 (D): -1.047 0.300 ----- -2.347 -0.754 0.353 RESID 27 (E): 3.278 0.481 ----- 0.136 -0.237 -0.097 RESID 28 (L): 0.451 0.002 ----- -0.685 -0.373 0.541 RESID 29 (S): -2.728 0.286 ----- -0.468 -0.165 -0.490 RESID 30 (L): -4.028 0.066 ----- -1.036 0.887 1.155 RESID 31 (Q): 3.827 0.222 ----- -0.747 -1.354 0.707 RESID 32 (I): 0.035 -1.091 ----- 0.997 0.268 -0.624 RESID 33 (G): 0.367 ----- ----- -0.188 ----- -0.184 RESID 34 (D): -0.188 -0.262 ----- 1.437 -0.584 0.852 RESID 35 (T): 0.630 0.256 ----- -0.496 -0.935 -0.023 RESID 36 (V): 0.501 0.590 ----- -2.230 -0.479 -0.039 RESID 37 (H): -4.491 -0.070 ----- -1.385 0.530 0.209 RESID 38 (I): -0.398 -0.415 ----- 1.854 2.773 0.221 RESID 39 (L): 3.159 -0.472 ----- 0.528 -0.134 0.271 RESID 40 (E): -1.718 -0.009 ----- -0.638 1.438 0.083 RESID 41 (T): ----- -0.103 ----- 1.082 1.391 ----- RESID 42 (Y): ----- 0.206 ----- ----- ----- ----- RESID 43 (E): 4.257 -0.925 ----- ----- ----- 0.222 RESID 44 (G): 0.561 ----- ----- -0.043 ----- -0.147 RESID 45 (W): ----- -0.185 ----- 1.597 ----- ----- RESID 46 (Y): ----- 1.023 ----- -1.017 1.454 ----- RESID 47 (R): -1.311 0.059 ----- -0.177 -1.318 0.279 RESID 48 (G): 2.781 ----- ----- 0.569 ----- 0.454 RESID 49 (Y): 0.799 -0.070 ----- -0.176 0.039 -0.030 RESID 50 (T): -4.116 0.622 ----- -1.851 -0.107 0.588 RESID 51 (L): -0.912 0.232 ----- -0.449 -1.017 0.229 RESID 52 (R): -1.011 0.110 ----- -0.889 -0.112 -0.288 RESID 53 (K): 4.797 0.018 ----- -0.688 0.932 0.149 RESID 54 (K): 2.884 -0.229 ----- -0.613 0.036 -0.088 RESID 55 (S): -3.508 -0.162 ----- -1.154 -0.082 -0.398 RESID 56 (K): 2.397 0.399 ----- -1.613 -0.140 0.031 RESID 57 (K): 3.128 0.294 ----- -0.263 -2.111 0.207 RESID 58 (G): -1.227 ----- ----- 1.106 ----- 0.381 RESID 59 (I): -1.101 1.051 ----- 1.335 -0.525 0.624 RESID 60 (F): 2.414 -0.134 ----- -1.037 -1.638 0.680 RESID 61 (P): ----- -1.165 ----- -0.341 -1.328 ----- RESID 62 (A): -2.313 -0.361 ----- 0.107 -0.437 -0.351 RESID 63 (S): -3.141 -0.074 ----- 0.080 -0.180 -0.243 RESID 64 (Y): 2.066 -0.175 ----- 1.378 -1.176 -0.288 RESID 65 (I): -0.386 0.209 ----- -2.003 -1.794 0.370 RESID 66 (H): 0.092 0.202 ----- -2.184 -2.570 0.121 RESID 67 (L): 0.065 0.363 ----- -1.030 -0.215 0.483 RESID 68 (K): -0.561 -0.212 ----- 0.865 -0.442 0.329 RESID 69 (E): 0.483 -0.078 ----- 0.537 1.574 -0.124 RESID 70 (A): -4.340 0.091 ----- -0.270 0.334 0.495 RESID 71 (I): 5.760 -0.347 ----- 0.140 -1.470 -0.197 RESID 72 (V): 5.868 -0.294 ----- -0.258 1.148 -0.312 RESID 73 (E): 3.632 -0.296 ----- 0.861 1.621 0.251 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 58 Average Difference: -0.239 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 77 Average Difference: 0.003 +/- 0.431 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: 1.072 ppm Count: 67 Average Difference: 0.279 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 62 Average Difference: 0.130 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 58 Average Difference: -0.140 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 118.794 -2.394 RESID 2 (T): HA 4.120 4.120 4.189 -0.069 RESID 2 (T): CA 62.100 62.100 63.379 -1.279 RESID 2 (T): CB 69.440 69.440 69.204 0.236 RESID 2 (T): H 8.150 8.150 8.629 -0.479 RESID 3 (R): HA 4.310 4.310 4.545 -0.235 RESID 3 (R): CA 55.750 55.750 55.854 -0.104 RESID 3 (R): CB 30.620 30.620 31.388 -0.768 RESID 4 (W): N 123.300 123.300 120.765 2.535 RESID 4 (W): HA 4.480 4.480 4.699 -0.219 RESID 4 (W): CA 57.560 57.560 56.210 1.350 RESID 4 (W): CB 29.490 29.490 32.138 -2.648 RESID 4 (W): H 8.108 8.108 7.541 0.567 RESID 5 (V): HA 4.570 4.570 4.575 -0.005 RESID 5 (V): CB 30.840 30.840 34.731 -3.891 RESID 6 (P): HA 4.810 4.810 4.808 0.002 RESID 6 (P): CB 32.210 32.210 31.295 0.915 RESID 7 (T): HA 4.270 4.270 3.798 0.472 RESID 7 (T): CA 60.890 60.890 62.536 -1.646 RESID 7 (T): CB 70.140 70.140 68.799 1.341 RESID 8 (K): HA 4.440 4.440 4.076 0.364 RESID 8 (K): CA 55.980 55.980 57.839 -1.859 RESID 8 (K): CB 35.050 35.050 32.887 2.163 RESID 10 (E): HA 4.580 4.580 4.431 0.149 RESID 10 (E): CA 55.570 55.570 55.671 -0.101 RESID 10 (E): CB 30.780 30.780 32.167 -1.387 RESID 11 (E): N 122.500 122.500 120.494 2.006 RESID 11 (E): HA 4.340 4.340 4.425 -0.085 RESID 11 (E): CA 57.140 57.140 56.171 0.969 RESID 11 (E): CB 29.400 29.400 29.266 0.134 RESID 11 (E): H 8.271 8.271 8.583 -0.312 RESID 12 (K): HA 4.380 4.380 4.105 0.275 RESID 12 (K): CA 55.790 55.790 54.893 0.897 RESID 12 (K): CB 33.600 33.600 34.524 -0.924 RESID 13 (Y): HA 5.560 5.560 4.629 0.931 RESID 13 (Y): CA 55.860 55.860 56.339 -0.479 RESID 13 (Y): CB 42.440 42.440 40.368 2.072 RESID 14 (G): N 105.320 105.320 106.326 -1.006 RESID 14 (G): CA 45.240 45.240 44.798 0.442 RESID 14 (G): H 8.401 8.401 8.675 -0.274 RESID 15 (V): N 118.900 118.900 119.343 -0.443 RESID 15 (V): HA 5.341 5.341 4.736 0.605 RESID 15 (V): CA 59.210 59.210 59.736 -0.526 RESID 15 (V): CB 35.740 35.740 35.198 0.542 RESID 15 (V): H 8.851 8.851 8.838 0.013 RESID 16 (A): N 129.460 129.460 128.750 0.710 RESID 16 (A): HA 5.000 5.000 5.605 -0.605 RESID 16 (A): CA 52.000 52.000 49.767 2.233 RESID 16 (A): CB 19.330 19.330 21.375 -2.045 RESID 16 (A): H 9.113 9.113 8.553 0.560 RESID 17 (F): N 124.070 124.070 120.750 3.320 RESID 17 (F): HA 4.801 4.801 5.134 -0.333 RESID 17 (F): CA 56.230 56.230 55.669 0.561 RESID 17 (F): CB 40.000 40.000 38.878 1.122 RESID 17 (F): H 8.787 8.787 8.289 0.498 RESID 18 (Y): N 118.210 118.210 122.991 -4.781 RESID 18 (Y): HA 4.483 4.483 4.303 0.180 RESID 18 (Y): CA 55.300 55.300 57.227 -1.927 RESID 18 (Y): CB 42.810 42.810 41.958 0.852 RESID 18 (Y): H 7.281 7.281 7.739 -0.458 RESID 19 (N): N 116.800 116.800 119.394 -2.594 RESID 19 (N): HA 4.710 4.710 4.845 -0.135 RESID 19 (N): CA 52.940 52.940 52.868 0.071 RESID 19 (N): CB 39.060 39.060 38.636 0.424 RESID 19 (N): H 8.134 8.134 8.363 -0.229 RESID 20 (Y): N 122.190 122.190 122.565 -0.375 RESID 20 (Y): HA 4.687 4.687 4.567 0.120 RESID 20 (Y): CA 57.720 57.720 57.728 -0.008 RESID 20 (Y): CB 42.250 42.250 39.923 2.326 RESID 20 (Y): H 8.993 8.993 7.918 1.075 RESID 21 (D): N 128.520 128.520 126.311 2.209 RESID 21 (D): HA 4.790 4.790 4.653 0.137 RESID 21 (D): CA 52.370 52.370 52.522 -0.152 RESID 21 (D): CB 41.130 41.130 42.383 -1.253 RESID 21 (D): H 7.838 7.838 8.219 -0.381 RESID 22 (A): N 125.240 125.240 127.177 -1.937 RESID 22 (A): HA 4.051 4.051 4.141 -0.090 RESID 22 (A): CA 52.940 52.940 52.399 0.541 RESID 22 (A): CB 20.450 20.450 19.951 0.499 RESID 22 (A): H 8.103 8.103 8.560 -0.457 RESID 23 (R): N 122.190 122.190 121.647 0.543 RESID 23 (R): HA 4.346 4.346 4.286 0.060 RESID 23 (R): CA 55.490 55.490 56.474 -0.983 RESID 23 (R): CB 30.700 30.700 30.819 -0.119 RESID 23 (R): H 8.887 8.887 8.705 0.182 RESID 24 (G): N 105.320 105.320 105.823 -0.503 RESID 24 (G): CA 44.500 44.500 44.714 -0.214 RESID 24 (G): H 7.258 7.258 7.535 -0.277 RESID 25 (A): N 122.190 122.190 121.740 0.450 RESID 25 (A): HA 4.166 4.166 4.296 -0.130 RESID 25 (A): CA 54.440 54.440 53.704 0.736 RESID 25 (A): CB 18.770 18.770 19.180 -0.410 RESID 25 (A): H 8.627 8.627 8.362 0.265 RESID 26 (D): N 114.690 114.690 116.771 -2.081 RESID 26 (D): HA 4.700 4.700 4.477 0.223 RESID 26 (D): CA 53.870 53.870 55.984 -2.114 RESID 26 (D): CB 40.390 40.390 41.088 -0.698 RESID 26 (D): H 8.955 8.955 8.570 0.385 RESID 27 (E): N 118.910 118.910 116.151 2.759 RESID 27 (E): HA 5.202 5.202 4.773 0.429 RESID 27 (E): CA 54.930 54.930 55.488 -0.558 RESID 27 (E): CB 32.880 32.880 32.886 -0.006 RESID 27 (E): H 7.537 7.537 7.490 0.047 RESID 28 (L): N 121.490 121.490 120.323 1.167 RESID 28 (L): HA 4.756 4.756 4.723 0.033 RESID 28 (L): CA 53.120 53.120 54.071 -0.951 RESID 28 (L): CB 44.500 44.500 44.866 -0.366 RESID 28 (L): H 8.890 8.890 8.704 0.186 RESID 29 (S): N 115.870 115.870 120.015 -4.145 RESID 29 (S): HA 5.009 5.009 4.364 0.645 RESID 29 (S): CA 58.470 58.470 59.208 -0.738 RESID 29 (S): CB 63.690 63.690 63.500 0.190 RESID 29 (S): H 7.948 7.948 8.458 -0.510 RESID 30 (L): N 121.260 121.260 127.185 -5.925 RESID 30 (L): HA 4.776 4.776 4.818 -0.042 RESID 30 (L): CA 52.940 52.940 53.838 -0.898 RESID 30 (L): CB 46.370 46.370 44.556 1.814 RESID 30 (L): H 9.500 9.500 8.076 1.424 RESID 31 (Q): N 123.130 123.130 120.459 2.671 RESID 31 (Q): HA 5.065 5.065 5.127 -0.062 RESID 31 (Q): CA 52.940 52.940 53.924 -0.984 RESID 31 (Q): CB 31.190 31.190 32.881 -1.691 RESID 31 (Q): H 9.147 9.147 8.525 0.622 RESID 32 (I): N 120.790 120.790 121.282 -0.492 RESID 32 (I): HA 3.032 3.032 4.109 -1.077 RESID 32 (I): CA 64.250 64.250 63.072 1.178 RESID 32 (I): CB 37.940 37.940 37.884 0.056 RESID 32 (I): H 8.016 8.016 8.349 -0.333 RESID 33 (G): N 115.870 115.870 115.216 0.654 RESID 33 (G): CA 44.500 44.500 44.808 -0.308 RESID 33 (G): H 8.775 8.775 9.011 -0.236 RESID 34 (D): N 122.430 122.430 122.693 -0.263 RESID 34 (D): HA 4.634 4.634 4.954 -0.320 RESID 34 (D): CA 55.860 55.860 53.825 2.035 RESID 34 (D): CB 41.310 41.310 41.873 -0.563 RESID 34 (D): H 8.686 8.686 7.783 0.903 RESID 35 (T): N 117.980 117.980 118.630 -0.650 RESID 35 (T): HA 5.154 5.154 4.995 0.159 RESID 35 (T): CA 61.450 61.450 62.382 -0.931 RESID 35 (T): CB 69.090 69.090 69.948 -0.858 RESID 35 (T): H 8.392 8.392 8.591 -0.199 RESID 36 (V): N 118.200 118.200 118.157 0.043 RESID 36 (V): HA 5.152 5.152 4.571 0.581 RESID 36 (V): CA 57.910 57.910 59.699 -1.789 RESID 36 (V): CB 34.190 34.190 35.279 -1.089 RESID 36 (V): H 9.016 9.016 8.978 0.038 RESID 37 (H): N 122.190 122.190 123.877 -1.687 RESID 37 (H): HA 4.811 4.811 4.813 -0.002 RESID 37 (H): CA 52.560 52.560 54.051 -1.491 RESID 37 (H): CB 31.260 31.260 30.128 1.132 RESID 37 (H): H 8.491 8.491 8.148 0.343 RESID 38 (I): N 126.650 126.650 126.006 0.644 RESID 38 (I): HA 3.750 3.750 3.894 -0.144 RESID 38 (I): CA 61.640 61.640 62.776 -1.136 RESID 38 (I): CB 38.880 38.880 37.367 1.513 RESID 38 (I): H 8.638 8.638 8.801 -0.163 RESID 39 (L): N 126.180 126.180 128.226 -2.046 RESID 39 (L): HA 4.380 4.380 4.497 -0.117 RESID 39 (L): CA 55.490 55.490 55.706 -0.216 RESID 39 (L): CB 43.750 43.750 43.919 -0.169 RESID 39 (L): H 9.163 9.163 8.867 0.296 RESID 40 (E): N 115.160 115.160 115.928 -0.768 RESID 40 (E): HA 5.020 5.020 4.801 0.219 RESID 40 (E): CA 55.090 55.090 55.358 -0.269 RESID 40 (E): CB 35.730 35.730 34.205 1.525 RESID 40 (E): H 7.852 7.852 8.285 -0.433 RESID 41 (T): HA 4.270 4.270 4.352 -0.082 RESID 41 (T): CA 61.250 61.250 58.995 2.256 RESID 41 (T): CB 71.410 71.410 70.002 1.408 RESID 42 (Y): HA 4.550 4.550 4.346 0.204 RESID 43 (E): N 124.100 124.100 119.040 5.060 RESID 43 (E): HA 3.740 3.740 4.505 -0.765 RESID 43 (E): H 8.590 8.590 8.360 0.230 RESID 44 (G): N 110.789 110.789 108.513 2.276 RESID 44 (G): CA 45.440 45.440 44.814 0.626 RESID 44 (G): H 8.432 8.432 8.119 0.313 RESID 45 (W): HA 4.690 4.690 4.648 0.042 RESID 45 (W): CA 57.550 57.550 56.358 1.192 RESID 46 (Y): HA 5.600 5.600 4.644 0.956 RESID 46 (Y): CA 54.060 54.060 54.800 -0.740 RESID 46 (Y): CB 42.650 42.650 41.579 1.071 RESID 47 (R): N 118.100 118.100 121.507 -3.407 RESID 47 (R): HA 5.094 5.094 4.935 0.159 RESID 47 (R): CA 54.060 54.060 54.531 -0.471 RESID 47 (R): CB 33.250 33.250 33.883 -0.633 RESID 47 (R): H 8.492 8.492 8.732 -0.240 RESID 48 (G): N 114.000 114.000 113.071 0.929 RESID 48 (G): CA 46.560 46.560 45.213 1.347 RESID 48 (G): H 9.183 9.183 8.917 0.266 RESID 49 (Y): N 116.100 116.100 115.102 0.998 RESID 49 (Y): HA 5.373 5.373 5.275 0.098 RESID 49 (Y): CA 55.110 55.110 55.743 -0.633 RESID 49 (Y): CB 40.750 40.750 40.340 0.410 RESID 49 (Y): H 8.194 8.194 8.090 0.104 RESID 50 (T): N 112.350 112.350 116.849 -4.499 RESID 50 (T): HA 5.105 5.105 4.403 0.702 RESID 50 (T): CA 59.770 59.770 61.804 -2.034 RESID 50 (T): CB 69.460 69.460 69.819 -0.359 RESID 50 (T): H 9.441 9.441 8.754 0.687 RESID 51 (L): N 121.260 121.260 120.694 0.566 RESID 51 (L): HA 4.236 4.236 3.970 0.266 RESID 51 (L): CA 56.790 56.790 56.800 -0.010 RESID 51 (L): CB 40.000 40.000 40.876 -0.876 RESID 51 (L): H 8.310 8.310 7.843 0.467 RESID 52 (R): N 116.570 116.570 118.937 -2.367 RESID 52 (R): HA 4.250 4.250 4.088 0.162 RESID 52 (R): CA 57.350 57.350 58.432 -1.082 RESID 52 (R): CB 30.510 30.510 30.421 0.089 RESID 52 (R): H 8.047 8.047 8.463 -0.416 RESID 53 (K): N 122.660 122.660 116.227 6.433 RESID 53 (K): HA 4.616 4.616 4.556 0.060 RESID 53 (K): CA 54.620 54.620 55.223 -0.603 RESID 53 (K): CB 32.860 32.860 32.117 0.743 RESID 53 (K): H 7.649 7.649 7.941 -0.292 RESID 54 (K): N 125.010 125.010 121.685 3.325 RESID 54 (K): HA 4.090 4.090 4.316 -0.226 RESID 54 (K): CA 58.470 58.470 58.597 -0.127 RESID 54 (K): CB 32.130 32.130 32.395 -0.265 RESID 54 (K): H 8.496 8.496 8.463 0.033 RESID 55 (S): N 110.240 110.240 114.703 -4.463 RESID 55 (S): HA 4.122 4.122 4.214 -0.092 RESID 55 (S): CA 58.960 58.960 60.374 -1.414 RESID 55 (S): CB 63.310 63.310 63.442 -0.132 RESID 55 (S): H 7.857 7.857 8.137 -0.280 RESID 56 (K): N 124.070 124.070 120.424 3.646 RESID 56 (K): HA 4.668 4.668 4.234 0.434 RESID 56 (K): CA 54.810 54.810 56.754 -1.944 RESID 56 (K): CB 33.250 33.250 33.042 0.208 RESID 56 (K): H 7.473 7.473 8.048 -0.575 RESID 57 (K): N 125.940 125.940 122.792 3.148 RESID 57 (K): HA 5.341 5.341 4.647 0.694 RESID 57 (K): CA 54.620 54.620 55.197 -0.577 RESID 57 (K): CB 34.240 34.240 35.680 -1.440 RESID 57 (K): H 8.474 8.474 8.193 0.281 RESID 58 (G): N 109.540 109.540 107.124 2.416 RESID 58 (G): CA 45.620 45.620 45.105 0.515 RESID 58 (G): H 9.075 9.075 8.748 0.327 RESID 59 (I): N 113.900 113.900 115.462 -1.562 RESID 59 (I): HA 6.000 6.000 4.985 1.015 RESID 59 (I): CA 59.590 59.590 59.085 0.505 RESID 59 (I): CB 41.140 41.140 41.196 -0.056 RESID 59 (I): H 8.628 8.628 8.185 0.443 RESID 60 (F): N 117.040 117.040 116.985 0.055 RESID 60 (F): HA 5.120 5.120 5.543 -0.423 RESID 60 (F): CA 54.060 54.060 54.779 -0.719 RESID 60 (F): CB 37.190 37.190 40.196 -3.006 RESID 60 (F): H 8.724 8.724 8.585 0.139 RESID 61 (P): HA 3.480 3.480 4.604 -1.124 RESID 61 (P): CA 62.200 62.200 62.001 0.199 RESID 61 (P): CB 31.190 31.190 32.372 -1.182 RESID 62 (A): N 124.770 124.770 127.396 -2.626 RESID 62 (A): HA 3.710 3.710 4.005 -0.295 RESID 62 (A): CA 54.370 54.370 54.158 0.212 RESID 62 (A): CB 17.650 17.650 18.347 -0.697 RESID 62 (A): H 7.898 7.898 8.118 -0.220 RESID 63 (S): N 109.700 109.700 114.355 -4.655 RESID 63 (S): HA 4.200 4.200 4.167 0.033 RESID 63 (S): CA 59.400 59.400 60.787 -1.387 RESID 63 (S): CB 62.380 62.380 62.884 -0.504 RESID 63 (S): H 8.030 8.030 8.305 -0.275 RESID 64 (Y): N 120.300 120.300 113.402 6.898 RESID 64 (Y): HA 4.250 4.250 4.294 -0.044 RESID 64 (Y): CA 57.720 57.720 54.737 2.983 RESID 64 (Y): CB 37.560 37.560 37.396 0.164 RESID 64 (Y): H 7.128 7.128 6.964 0.164 RESID 65 (I): N 118.000 118.000 121.955 -3.955 RESID 65 (I): HA 4.810 4.810 5.046 -0.236 RESID 65 (I): CA 56.980 56.980 59.177 -2.197 RESID 65 (I): CB 39.630 39.630 39.302 0.328 RESID 65 (I): H 7.671 7.671 7.430 0.241 RESID 66 (H): N 124.300 124.300 127.515 -3.215 RESID 66 (H): HA 5.130 5.130 4.942 0.188 RESID 66 (H): CA 53.060 53.060 54.690 -1.630 RESID 66 (H): CB 30.510 30.510 32.674 -2.164 RESID 66 (H): H 9.159 9.159 9.162 -0.003 RESID 67 (L): N 127.580 127.580 128.873 -1.293 RESID 67 (L): HA 4.570 4.570 4.340 0.230 RESID 67 (L): CA 55.300 55.300 56.104 -0.804 RESID 67 (L): CB 42.060 42.060 41.755 0.305 RESID 67 (L): H 8.992 8.992 8.484 0.508 RESID 68 (K): N 121.900 121.900 123.226 -1.326 RESID 68 (K): HA 4.490 4.490 4.444 0.046 RESID 68 (K): CA 55.110 55.110 55.397 -0.287 RESID 68 (K): CB 34.610 34.610 33.157 1.453 RESID 68 (K): H 8.499 8.499 8.304 0.195 RESID 69 (E): N 122.190 122.190 119.371 2.819 RESID 69 (E): HA 4.280 4.280 4.172 0.108 RESID 69 (E): CA 56.610 56.610 56.159 0.451 RESID 69 (E): CB 30.330 30.330 29.726 0.604 RESID 69 (E): H 8.569 8.569 8.705 -0.136 RESID 70 (A): N 123.370 123.370 120.931 2.439 RESID 70 (A): HA 4.200 4.200 3.912 0.288 RESID 70 (A): CA 51.810 51.810 52.349 -0.539 RESID 70 (A): CB 19.700 19.700 17.744 1.956 RESID 70 (A): H 8.181 8.181 7.991 0.190 RESID 71 (I): N 120.080 120.080 118.377 1.703 RESID 71 (I): HA 4.070 4.070 4.470 -0.400 RESID 71 (I): CA 60.330 60.330 60.516 -0.186 RESID 71 (I): CB 38.690 38.690 39.164 -0.474 RESID 71 (I): H 7.776 7.776 7.926 -0.150 RESID 72 (V): N 124.540 124.540 127.583 -3.043 RESID 72 (V): HA 4.070 4.070 4.338 -0.268 RESID 72 (V): CA 61.640 61.640 62.084 -0.444 RESID 72 (V): CB 32.690 32.690 32.488 0.202 RESID 72 (V): H 8.089 8.089 8.590 -0.501 RESID 73 (E): N 125.940 125.940 129.045 -3.105 RESID 73 (E): HA 4.280 4.280 4.442 -0.162 RESID 73 (E): CA 56.610 56.610 56.045 0.565 RESID 73 (E): CB 30.710 30.710 28.953 1.757 RESID 73 (E): H 8.464 8.464 8.937 -0.473 N HA C CA CB H RESID 3 (R): ----- -0.235 ----- -0.104 -0.768 ----- RESID 4 (W): 2.535 -0.219 ----- 1.350 -2.648 0.567 RESID 5 (V): ----- -0.005 ----- ----- -3.891 ----- RESID 6 (P): ----- 0.002 ----- ----- 0.915 ----- RESID 7 (T): ----- 0.472 ----- -1.646 1.341 ----- RESID 8 (K): ----- 0.364 ----- -1.859 2.163 ----- RESID 10 (E): ----- 0.149 ----- -0.101 -1.387 ----- RESID 11 (E): 2.006 -0.085 ----- 0.969 0.134 -0.312 RESID 12 (K): ----- 0.275 ----- 0.897 -0.924 ----- RESID 13 (Y): ----- 0.931 ----- -0.479 2.072 ----- RESID 14 (G): -1.006 ----- ----- 0.442 ----- -0.274 RESID 15 (V): -0.443 0.605 ----- -0.526 0.542 0.013 RESID 16 (A): 0.710 -0.605 ----- 2.233 -2.045 0.560 RESID 17 (F): 3.320 -0.333 ----- 0.561 1.122 0.498 RESID 18 (Y): -4.781 0.180 ----- -1.927 0.852 -0.458 RESID 19 (N): -2.594 -0.135 ----- 0.071 0.424 -0.229 RESID 20 (Y): -0.375 0.120 ----- -0.008 2.326 1.075 RESID 21 (D): 2.209 0.137 ----- -0.152 -1.253 -0.381 RESID 22 (A): -1.937 -0.090 ----- 0.541 0.499 -0.457 RESID 23 (R): 0.543 0.060 ----- -0.983 -0.119 0.182 RESID 24 (G): -0.503 ----- ----- -0.214 ----- -0.277 RESID 25 (A): 0.450 -0.130 ----- 0.736 -0.410 0.265 RESID 26 (D): -2.081 0.223 ----- -2.114 -0.698 0.385 RESID 27 (E): 2.759 0.429 ----- -0.558 -0.006 0.047 RESID 28 (L): 1.167 0.033 ----- -0.951 -0.366 0.186 RESID 29 (S): -4.145 0.645 ----- -0.738 0.190 -0.510 RESID 30 (L): -5.925 -0.042 ----- -0.898 1.814 1.424 RESID 31 (Q): 2.671 -0.062 ----- -0.984 -1.691 0.622 RESID 32 (I): -0.492 -1.077 ----- 1.178 0.056 -0.333 RESID 33 (G): 0.654 ----- ----- -0.308 ----- -0.236 RESID 34 (D): -0.263 -0.320 ----- 2.035 -0.563 0.903 RESID 35 (T): -0.650 0.159 ----- -0.931 -0.858 -0.199 RESID 36 (V): 0.043 0.581 ----- -1.789 -1.089 0.038 RESID 37 (H): -1.687 -0.002 ----- -1.491 1.132 0.343 RESID 38 (I): 0.644 -0.144 ----- -1.136 1.513 -0.163 RESID 39 (L): -2.046 -0.117 ----- -0.216 -0.169 0.296 RESID 40 (E): -0.768 0.219 ----- -0.269 1.525 -0.433 RESID 41 (T): ----- -0.082 ----- 2.256 1.408 ----- RESID 42 (Y): ----- 0.204 ----- ----- ----- ----- RESID 43 (E): 5.060 -0.765 ----- ----- ----- 0.230 RESID 44 (G): 2.276 ----- ----- 0.626 ----- 0.313 RESID 45 (W): ----- 0.042 ----- 1.192 ----- ----- RESID 46 (Y): ----- 0.956 ----- -0.740 1.071 ----- RESID 47 (R): -3.407 0.159 ----- -0.471 -0.633 -0.240 RESID 48 (G): 0.929 ----- ----- 1.347 ----- 0.266 RESID 49 (Y): 0.998 0.098 ----- -0.633 0.410 0.104 RESID 50 (T): -4.499 0.702 ----- -2.034 -0.359 0.687 RESID 51 (L): 0.566 0.266 ----- -0.010 -0.876 0.467 RESID 52 (R): -2.367 0.162 ----- -1.082 0.089 -0.416 RESID 53 (K): 6.433 0.060 ----- -0.603 0.743 -0.292 RESID 54 (K): 3.325 -0.226 ----- -0.127 -0.265 0.033 RESID 55 (S): -4.463 -0.092 ----- -1.414 -0.132 -0.280 RESID 56 (K): 3.646 0.434 ----- -1.944 0.208 -0.575 RESID 57 (K): 3.148 0.694 ----- -0.577 -1.440 0.281 RESID 58 (G): 2.416 ----- ----- 0.515 ----- 0.327 RESID 59 (I): -1.562 1.015 ----- 0.505 -0.056 0.443 RESID 60 (F): 0.055 -0.423 ----- -0.719 -3.006 0.139 RESID 61 (P): ----- -1.124 ----- 0.199 -1.182 ----- RESID 62 (A): -2.626 -0.295 ----- 0.212 -0.697 -0.220 RESID 63 (S): -4.655 0.033 ----- -1.387 -0.504 -0.275 RESID 64 (Y): 6.898 -0.044 ----- 2.983 0.164 0.164 RESID 65 (I): -3.955 -0.236 ----- -2.197 0.328 0.241 RESID 66 (H): -3.215 0.188 ----- -1.630 -2.164 -0.003 RESID 67 (L): -1.293 0.230 ----- -0.804 0.305 0.508 RESID 68 (K): -1.326 0.046 ----- -0.287 1.453 0.195 RESID 69 (E): 2.819 0.108 ----- 0.451 0.604 -0.136 RESID 70 (A): 2.439 0.288 ----- -0.539 1.956 0.190 RESID 71 (I): 1.703 -0.400 ----- -0.186 -0.474 -0.150 RESID 72 (V): -3.043 -0.268 ----- -0.444 0.202 -0.501 RESID 73 (E): -3.105 -0.162 ----- 0.565 1.757 -0.473 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 58 Average Difference: 0.158 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 77 Average Difference: -0.023 +/- 0.425 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: 1.141 ppm Count: 67 Average Difference: 0.263 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 62 Average Difference: 0.018 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 58 Average Difference: -0.064 +/- 0.427 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 113.623 2.777 RESID 2 (T): HA 4.120 4.120 4.588 -0.468 RESID 2 (T): CA 62.100 62.100 61.868 0.232 RESID 2 (T): CB 69.440 69.440 70.549 -1.109 RESID 2 (T): H 8.150 8.150 8.194 -0.044 RESID 3 (R): HA 4.310 4.310 4.170 0.140 RESID 3 (R): CA 55.750 55.750 56.762 -1.012 RESID 3 (R): CB 30.620 30.620 29.638 0.982 RESID 4 (W): N 123.300 123.300 124.949 -1.649 RESID 4 (W): HA 4.480 4.480 4.576 -0.096 RESID 4 (W): CA 57.560 57.560 56.417 1.143 RESID 4 (W): CB 29.490 29.490 30.279 -0.789 RESID 4 (W): H 8.108 8.108 8.151 -0.043 RESID 5 (V): HA 4.570 4.570 4.522 0.048 RESID 5 (V): CB 30.840 30.840 34.624 -3.784 RESID 6 (P): HA 4.810 4.810 4.714 0.096 RESID 6 (P): CB 32.210 32.210 31.472 0.738 RESID 7 (T): HA 4.270 4.270 3.866 0.404 RESID 7 (T): CA 60.890 60.890 63.163 -2.273 RESID 7 (T): CB 70.140 70.140 68.751 1.389 RESID 8 (K): HA 4.440 4.440 4.445 -0.005 RESID 8 (K): CA 55.980 55.980 55.959 0.021 RESID 8 (K): CB 35.050 35.050 31.546 3.504 RESID 10 (E): HA 4.580 4.580 4.189 0.391 RESID 10 (E): CA 55.570 55.570 56.792 -1.222 RESID 10 (E): CB 30.780 30.780 30.547 0.233 RESID 11 (E): N 122.500 122.500 115.942 6.558 RESID 11 (E): HA 4.340 4.340 4.030 0.310 RESID 11 (E): CA 57.140 57.140 57.537 -0.397 RESID 11 (E): CB 29.400 29.400 27.425 1.975 RESID 11 (E): H 8.271 8.271 8.462 -0.191 RESID 12 (K): HA 4.380 4.380 4.264 0.116 RESID 12 (K): CA 55.790 55.790 54.617 1.173 RESID 12 (K): CB 33.600 33.600 35.914 -2.314 RESID 13 (Y): HA 5.560 5.560 5.072 0.488 RESID 13 (Y): CA 55.860 55.860 55.877 -0.017 RESID 13 (Y): CB 42.440 42.440 39.609 2.831 RESID 14 (G): N 105.320 105.320 105.425 -0.105 RESID 14 (G): CA 45.240 45.240 45.290 -0.050 RESID 14 (G): H 8.401 8.401 8.402 -0.001 RESID 15 (V): N 118.900 118.900 118.943 -0.043 RESID 15 (V): HA 5.341 5.341 4.625 0.716 RESID 15 (V): CA 59.210 59.210 60.885 -1.675 RESID 15 (V): CB 35.740 35.740 34.264 1.476 RESID 15 (V): H 8.851 8.851 8.887 -0.036 RESID 16 (A): N 129.460 129.460 125.351 4.109 RESID 16 (A): HA 5.000 5.000 4.779 0.221 RESID 16 (A): CA 52.000 52.000 50.433 1.567 RESID 16 (A): CB 19.330 19.330 20.834 -1.504 RESID 16 (A): H 9.113 9.113 8.658 0.455 RESID 17 (F): N 124.070 124.070 121.932 2.138 RESID 17 (F): HA 4.801 4.801 5.059 -0.258 RESID 17 (F): CA 56.230 56.230 55.989 0.241 RESID 17 (F): CB 40.000 40.000 38.310 1.690 RESID 17 (F): H 8.787 8.787 7.470 1.317 RESID 18 (Y): N 118.210 118.210 124.252 -6.042 RESID 18 (Y): HA 4.483 4.483 4.471 0.012 RESID 18 (Y): CA 55.300 55.300 57.863 -2.563 RESID 18 (Y): CB 42.810 42.810 42.966 -0.156 RESID 18 (Y): H 7.281 7.281 7.592 -0.311 RESID 19 (N): N 116.800 116.800 120.110 -3.310 RESID 19 (N): HA 4.710 4.710 4.765 -0.055 RESID 19 (N): CA 52.940 52.940 52.475 0.465 RESID 19 (N): CB 39.060 39.060 38.401 0.659 RESID 19 (N): H 8.134 8.134 7.608 0.526 RESID 20 (Y): N 122.190 122.190 122.335 -0.145 RESID 20 (Y): HA 4.687 4.687 4.565 0.122 RESID 20 (Y): CA 57.720 57.720 59.164 -1.444 RESID 20 (Y): CB 42.250 42.250 40.210 2.040 RESID 20 (Y): H 8.993 8.993 8.091 0.902 RESID 21 (D): N 128.520 128.520 127.665 0.855 RESID 21 (D): HA 4.790 4.790 4.834 -0.044 RESID 21 (D): CA 52.370 52.370 53.135 -0.765 RESID 21 (D): CB 41.130 41.130 41.634 -0.504 RESID 21 (D): H 7.838 7.838 8.278 -0.440 RESID 22 (A): N 125.240 125.240 126.205 -0.965 RESID 22 (A): HA 4.051 4.051 4.489 -0.438 RESID 22 (A): CA 52.940 52.940 53.524 -0.584 RESID 22 (A): CB 20.450 20.450 19.620 0.830 RESID 22 (A): H 8.103 8.103 8.626 -0.523 RESID 23 (R): N 122.190 122.190 123.857 -1.667 RESID 23 (R): HA 4.346 4.346 4.487 -0.141 RESID 23 (R): CA 55.490 55.490 55.955 -0.465 RESID 23 (R): CB 30.700 30.700 30.218 0.482 RESID 23 (R): H 8.887 8.887 8.619 0.268 RESID 24 (G): N 105.320 105.320 105.641 -0.321 RESID 24 (G): CA 44.500 44.500 45.224 -0.723 RESID 24 (G): H 7.258 7.258 7.407 -0.149 RESID 25 (A): N 122.190 122.190 121.944 0.246 RESID 25 (A): HA 4.166 4.166 4.163 0.003 RESID 25 (A): CA 54.440 54.440 54.017 0.423 RESID 25 (A): CB 18.770 18.770 18.975 -0.205 RESID 25 (A): H 8.627 8.627 8.490 0.137 RESID 26 (D): N 114.690 114.690 116.795 -2.105 RESID 26 (D): HA 4.700 4.700 4.439 0.261 RESID 26 (D): CA 53.870 53.870 56.357 -2.487 RESID 26 (D): CB 40.390 40.390 41.121 -0.731 RESID 26 (D): H 8.955 8.955 8.508 0.447 RESID 27 (E): N 118.910 118.910 116.088 2.822 RESID 27 (E): HA 5.202 5.202 4.568 0.634 RESID 27 (E): CA 54.930 54.930 55.532 -0.603 RESID 27 (E): CB 32.880 32.880 31.379 1.501 RESID 27 (E): H 7.537 7.537 7.693 -0.156 RESID 28 (L): N 121.490 121.490 122.848 -1.358 RESID 28 (L): HA 4.756 4.756 4.593 0.163 RESID 28 (L): CA 53.120 53.120 54.022 -0.902 RESID 28 (L): CB 44.500 44.500 44.292 0.208 RESID 28 (L): H 8.890 8.890 8.427 0.463 RESID 29 (S): N 115.870 115.870 117.934 -2.064 RESID 29 (S): HA 5.009 5.009 4.643 0.366 RESID 29 (S): CA 58.470 58.470 58.967 -0.497 RESID 29 (S): CB 63.690 63.690 64.054 -0.364 RESID 29 (S): H 7.948 7.948 8.489 -0.541 RESID 30 (L): N 121.260 121.260 127.691 -6.431 RESID 30 (L): HA 4.776 4.776 4.677 0.099 RESID 30 (L): CA 52.940 52.940 54.411 -1.471 RESID 30 (L): CB 46.370 46.370 45.611 0.758 RESID 30 (L): H 9.500 9.500 8.294 1.206 RESID 31 (Q): N 123.130 123.130 121.870 1.260 RESID 31 (Q): HA 5.065 5.065 4.850 0.215 RESID 31 (Q): CA 52.940 52.940 53.593 -0.653 RESID 31 (Q): CB 31.190 31.190 32.348 -1.158 RESID 31 (Q): H 9.147 9.147 8.425 0.722 RESID 32 (I): N 120.790 120.790 120.926 -0.136 RESID 32 (I): HA 3.032 3.032 4.077 -1.045 RESID 32 (I): CA 64.250 64.250 63.200 1.050 RESID 32 (I): CB 37.940 37.940 37.742 0.198 RESID 32 (I): H 8.016 8.016 8.628 -0.612 RESID 33 (G): N 115.870 115.870 115.536 0.334 RESID 33 (G): CA 44.500 44.500 44.870 -0.370 RESID 33 (G): H 8.775 8.775 8.981 -0.206 RESID 34 (D): N 122.430 122.430 121.950 0.480 RESID 34 (D): HA 4.634 4.634 4.941 -0.307 RESID 34 (D): CA 55.860 55.860 53.941 1.919 RESID 34 (D): CB 41.310 41.310 42.191 -0.881 RESID 34 (D): H 8.686 8.686 7.748 0.938 RESID 35 (T): N 117.980 117.980 116.801 1.179 RESID 35 (T): HA 5.154 5.154 5.000 0.154 RESID 35 (T): CA 61.450 61.450 61.936 -0.486 RESID 35 (T): CB 69.090 69.090 69.951 -0.861 RESID 35 (T): H 8.392 8.392 8.451 -0.059 RESID 36 (V): N 118.200 118.200 116.842 1.358 RESID 36 (V): HA 5.152 5.152 4.637 0.515 RESID 36 (V): CA 57.910 57.910 60.592 -2.682 RESID 36 (V): CB 34.190 34.190 35.349 -1.159 RESID 36 (V): H 9.016 9.016 9.200 -0.184 RESID 37 (H): N 122.190 122.190 126.143 -3.953 RESID 37 (H): HA 4.811 4.811 4.999 -0.188 RESID 37 (H): CA 52.560 52.560 53.460 -0.900 RESID 37 (H): CB 31.260 31.260 30.038 1.222 RESID 37 (H): H 8.491 8.491 8.958 -0.467 RESID 38 (I): N 126.650 126.650 127.330 -0.680 RESID 38 (I): HA 3.750 3.750 4.045 -0.295 RESID 38 (I): CA 61.640 61.640 62.107 -0.467 RESID 38 (I): CB 38.880 38.880 37.924 0.956 RESID 38 (I): H 8.638 8.638 8.681 -0.043 RESID 39 (L): N 126.180 126.180 123.562 2.618 RESID 39 (L): HA 4.380 4.380 4.613 -0.233 RESID 39 (L): CA 55.490 55.490 54.898 0.592 RESID 39 (L): CB 43.750 43.750 43.427 0.323 RESID 39 (L): H 9.163 9.163 8.799 0.364 RESID 40 (E): N 115.160 115.160 117.059 -1.899 RESID 40 (E): HA 5.020 5.020 4.954 0.066 RESID 40 (E): CA 55.090 55.090 55.336 -0.245 RESID 40 (E): CB 35.730 35.730 34.194 1.536 RESID 40 (E): H 7.852 7.852 7.795 0.057 RESID 41 (T): HA 4.270 4.270 4.599 -0.329 RESID 41 (T): CA 61.250 61.250 60.163 1.087 RESID 41 (T): CB 71.410 71.410 70.869 0.541 RESID 42 (Y): HA 4.550 4.550 4.375 0.175 RESID 43 (E): N 124.100 124.100 119.769 4.331 RESID 43 (E): HA 3.740 3.740 4.128 -0.388 RESID 43 (E): H 8.590 8.590 7.881 0.709 RESID 44 (G): N 110.789 110.789 108.064 2.725 RESID 44 (G): CA 45.440 45.440 45.035 0.405 RESID 44 (G): H 8.432 8.432 8.317 0.115 RESID 45 (W): HA 4.690 4.690 4.624 0.066 RESID 45 (W): CA 57.550 57.550 56.103 1.447 RESID 46 (Y): HA 5.600 5.600 4.625 0.975 RESID 46 (Y): CA 54.060 54.060 54.759 -0.699 RESID 46 (Y): CB 42.650 42.650 41.290 1.360 RESID 47 (R): N 118.100 118.100 119.906 -1.806 RESID 47 (R): HA 5.094 5.094 5.032 0.062 RESID 47 (R): CA 54.060 54.060 54.058 0.002 RESID 47 (R): CB 33.250 33.250 34.410 -1.161 RESID 47 (R): H 8.492 8.492 8.145 0.347 RESID 48 (G): N 114.000 114.000 110.707 3.293 RESID 48 (G): CA 46.560 46.560 46.066 0.494 RESID 48 (G): H 9.183 9.183 8.948 0.235 RESID 49 (Y): N 116.100 116.100 114.653 1.447 RESID 49 (Y): HA 5.373 5.373 5.215 0.158 RESID 49 (Y): CA 55.110 55.110 56.223 -1.113 RESID 49 (Y): CB 40.750 40.750 40.686 0.064 RESID 49 (Y): H 8.194 8.194 8.077 0.117 RESID 50 (T): N 112.350 112.350 113.730 -1.380 RESID 50 (T): HA 5.105 5.105 4.709 0.396 RESID 50 (T): CA 59.770 59.770 60.946 -1.176 RESID 50 (T): CB 69.460 69.460 70.039 -0.579 RESID 50 (T): H 9.441 9.441 8.745 0.696 RESID 51 (L): N 121.260 121.260 120.746 0.514 RESID 51 (L): HA 4.236 4.236 4.139 0.097 RESID 51 (L): CA 56.790 56.790 56.638 0.152 RESID 51 (L): CB 40.000 40.000 41.073 -1.073 RESID 51 (L): H 8.310 8.310 8.122 0.188 RESID 52 (R): N 116.570 116.570 117.341 -0.771 RESID 52 (R): HA 4.250 4.250 4.161 0.089 RESID 52 (R): CA 57.350 57.350 58.287 -0.937 RESID 52 (R): CB 30.510 30.510 30.655 -0.145 RESID 52 (R): H 8.047 8.047 8.371 -0.324 RESID 53 (K): N 122.660 122.660 119.527 3.133 RESID 53 (K): HA 4.616 4.616 4.648 -0.032 RESID 53 (K): CA 54.620 54.620 55.334 -0.714 RESID 53 (K): CB 32.860 32.860 32.264 0.596 RESID 53 (K): H 7.649 7.649 7.860 -0.211 RESID 54 (K): N 125.010 125.010 122.877 2.133 RESID 54 (K): HA 4.090 4.090 4.289 -0.199 RESID 54 (K): CA 58.470 58.470 58.703 -0.232 RESID 54 (K): CB 32.130 32.130 32.407 -0.277 RESID 54 (K): H 8.496 8.496 8.504 -0.008 RESID 55 (S): N 110.240 110.240 113.403 -3.163 RESID 55 (S): HA 4.122 4.122 4.244 -0.122 RESID 55 (S): CA 58.960 58.960 60.083 -1.123 RESID 55 (S): CB 63.310 63.310 63.318 -0.007 RESID 55 (S): H 7.857 7.857 8.249 -0.392 RESID 56 (K): N 124.070 124.070 121.574 2.496 RESID 56 (K): HA 4.668 4.668 4.185 0.483 RESID 56 (K): CA 54.810 54.810 56.893 -2.083 RESID 56 (K): CB 33.250 33.250 32.508 0.742 RESID 56 (K): H 7.473 7.473 8.090 -0.617 RESID 57 (K): N 125.940 125.940 123.507 2.433 RESID 57 (K): HA 5.341 5.341 5.169 0.172 RESID 57 (K): CA 54.620 54.620 54.795 -0.175 RESID 57 (K): CB 34.240 34.240 35.884 -1.644 RESID 57 (K): H 8.474 8.474 8.232 0.242 RESID 58 (G): N 109.540 109.540 110.674 -1.134 RESID 58 (G): CA 45.620 45.620 44.572 1.048 RESID 58 (G): H 9.075 9.075 8.978 0.097 RESID 59 (I): N 113.900 113.900 115.325 -1.425 RESID 59 (I): HA 6.000 6.000 5.007 0.993 RESID 59 (I): CA 59.590 59.590 58.434 1.155 RESID 59 (I): CB 41.140 41.140 41.378 -0.238 RESID 59 (I): H 8.628 8.628 8.074 0.554 RESID 60 (F): N 117.040 117.040 117.014 0.026 RESID 60 (F): HA 5.120 5.120 5.310 -0.190 RESID 60 (F): CA 54.060 54.060 54.718 -0.658 RESID 60 (F): CB 37.190 37.190 39.579 -2.389 RESID 60 (F): H 8.724 8.724 8.318 0.406 RESID 61 (P): HA 3.480 3.480 4.605 -1.125 RESID 61 (P): CA 62.200 62.200 62.521 -0.321 RESID 61 (P): CB 31.190 31.190 33.049 -1.859 RESID 62 (A): N 124.770 124.770 126.064 -1.294 RESID 62 (A): HA 3.710 3.710 4.153 -0.443 RESID 62 (A): CA 54.370 54.370 54.416 -0.046 RESID 62 (A): CB 17.650 17.650 18.204 -0.554 RESID 62 (A): H 7.898 7.898 8.375 -0.477 RESID 63 (S): N 109.700 109.700 113.349 -3.649 RESID 63 (S): HA 4.200 4.200 4.253 -0.053 RESID 63 (S): CA 59.400 59.400 59.250 0.150 RESID 63 (S): CB 62.380 62.380 62.840 -0.460 RESID 63 (S): H 8.030 8.030 8.280 -0.250 RESID 64 (Y): N 120.300 120.300 118.004 2.296 RESID 64 (Y): HA 4.250 4.250 4.337 -0.087 RESID 64 (Y): CA 57.720 57.720 56.310 1.410 RESID 64 (Y): CB 37.560 37.560 38.612 -1.052 RESID 64 (Y): H 7.128 7.128 7.401 -0.273 RESID 65 (I): N 118.000 118.000 118.350 -0.350 RESID 65 (I): HA 4.810 4.810 4.553 0.257 RESID 65 (I): CA 56.980 56.980 58.787 -1.807 RESID 65 (I): CB 39.630 39.630 41.707 -2.077 RESID 65 (I): H 7.671 7.671 7.268 0.403 RESID 66 (H): N 124.300 124.300 122.533 1.767 RESID 66 (H): HA 5.130 5.130 4.889 0.241 RESID 66 (H): CA 53.060 53.060 54.790 -1.730 RESID 66 (H): CB 30.510 30.510 33.183 -2.673 RESID 66 (H): H 9.159 9.159 9.100 0.059 RESID 67 (L): N 127.580 127.580 127.360 0.220 RESID 67 (L): HA 4.570 4.570 4.328 0.242 RESID 67 (L): CA 55.300 55.300 55.522 -0.222 RESID 67 (L): CB 42.060 42.060 40.980 1.080 RESID 67 (L): H 8.992 8.992 8.618 0.374 RESID 68 (K): N 121.900 121.900 125.621 -3.721 RESID 68 (K): HA 4.490 4.490 4.699 -0.209 RESID 68 (K): CA 55.110 55.110 54.535 0.575 RESID 68 (K): CB 34.610 34.610 34.289 0.321 RESID 68 (K): H 8.499 8.499 8.272 0.227 RESID 69 (E): N 122.190 122.190 120.769 1.421 RESID 69 (E): HA 4.280 4.280 4.366 -0.086 RESID 69 (E): CA 56.610 56.610 55.660 0.950 RESID 69 (E): CB 30.330 30.330 29.606 0.724 RESID 69 (E): H 8.569 8.569 8.745 -0.176 RESID 70 (A): N 123.370 123.370 129.131 -5.761 RESID 70 (A): HA 4.200 4.200 4.293 -0.093 RESID 70 (A): CA 51.810 51.810 51.420 0.390 RESID 70 (A): CB 19.700 19.700 18.052 1.648 RESID 70 (A): H 8.181 8.181 8.564 -0.383 RESID 71 (I): N 120.080 120.080 120.688 -0.608 RESID 71 (I): HA 4.070 4.070 3.723 0.347 RESID 71 (I): CA 60.330 60.330 61.925 -1.595 RESID 71 (I): CB 38.690 38.690 38.186 0.504 RESID 71 (I): H 7.776 7.776 8.077 -0.301 RESID 72 (V): N 124.540 124.540 122.401 2.139 RESID 72 (V): HA 4.070 4.070 4.347 -0.277 RESID 72 (V): CA 61.640 61.640 62.548 -0.909 RESID 72 (V): CB 32.690 32.690 32.186 0.504 RESID 72 (V): H 8.089 8.089 8.157 -0.068 RESID 73 (E): N 125.940 125.940 127.254 -1.314 RESID 73 (E): HA 4.280 4.280 4.579 -0.299 RESID 73 (E): CA 56.610 56.610 56.321 0.289 RESID 73 (E): CB 30.710 30.710 29.483 1.226 RESID 73 (E): H 8.464 8.464 8.953 -0.489 N HA C CA CB H RESID 3 (R): ----- 0.140 ----- -1.012 0.982 ----- RESID 4 (W): -1.649 -0.096 ----- 1.143 -0.789 -0.043 RESID 5 (V): ----- 0.048 ----- ----- -3.784 ----- RESID 6 (P): ----- 0.096 ----- ----- 0.738 ----- RESID 7 (T): ----- 0.404 ----- -2.273 1.389 ----- RESID 8 (K): ----- -0.005 ----- 0.021 3.504 ----- RESID 10 (E): ----- 0.391 ----- -1.222 0.233 ----- RESID 11 (E): 6.558 0.310 ----- -0.397 1.975 -0.191 RESID 12 (K): ----- 0.116 ----- 1.173 -2.314 ----- RESID 13 (Y): ----- 0.488 ----- -0.017 2.831 ----- RESID 14 (G): -0.105 ----- ----- -0.050 ----- -0.001 RESID 15 (V): -0.043 0.716 ----- -1.675 1.476 -0.036 RESID 16 (A): 4.109 0.221 ----- 1.567 -1.504 0.455 RESID 17 (F): 2.138 -0.258 ----- 0.241 1.690 1.317 RESID 18 (Y): -6.042 0.012 ----- -2.563 -0.156 -0.311 RESID 19 (N): -3.310 -0.055 ----- 0.465 0.659 0.526 RESID 20 (Y): -0.145 0.122 ----- -1.444 2.040 0.902 RESID 21 (D): 0.855 -0.044 ----- -0.765 -0.504 -0.440 RESID 22 (A): -0.965 -0.438 ----- -0.584 0.830 -0.523 RESID 23 (R): -1.667 -0.141 ----- -0.465 0.482 0.268 RESID 24 (G): -0.321 ----- ----- -0.723 ----- -0.149 RESID 25 (A): 0.246 0.003 ----- 0.423 -0.205 0.137 RESID 26 (D): -2.105 0.261 ----- -2.487 -0.731 0.447 RESID 27 (E): 2.822 0.634 ----- -0.603 1.501 -0.156 RESID 28 (L): -1.358 0.163 ----- -0.902 0.208 0.463 RESID 29 (S): -2.064 0.366 ----- -0.497 -0.364 -0.541 RESID 30 (L): -6.431 0.099 ----- -1.471 0.758 1.206 RESID 31 (Q): 1.260 0.215 ----- -0.653 -1.158 0.722 RESID 32 (I): -0.136 -1.045 ----- 1.050 0.198 -0.612 RESID 33 (G): 0.334 ----- ----- -0.370 ----- -0.206 RESID 34 (D): 0.480 -0.307 ----- 1.919 -0.881 0.938 RESID 35 (T): 1.179 0.154 ----- -0.486 -0.861 -0.059 RESID 36 (V): 1.358 0.515 ----- -2.682 -1.159 -0.184 RESID 37 (H): -3.953 -0.188 ----- -0.900 1.222 -0.467 RESID 38 (I): -0.680 -0.295 ----- -0.467 0.956 -0.043 RESID 39 (L): 2.618 -0.233 ----- 0.592 0.323 0.364 RESID 40 (E): -1.899 0.066 ----- -0.245 1.536 0.057 RESID 41 (T): ----- -0.329 ----- 1.087 0.541 ----- RESID 42 (Y): ----- 0.175 ----- ----- ----- ----- RESID 43 (E): 4.331 -0.388 ----- ----- ----- 0.709 RESID 44 (G): 2.725 ----- ----- 0.405 ----- 0.115 RESID 45 (W): ----- 0.066 ----- 1.447 ----- ----- RESID 46 (Y): ----- 0.975 ----- -0.699 1.360 ----- RESID 47 (R): -1.806 0.062 ----- 0.002 -1.161 0.347 RESID 48 (G): 3.293 ----- ----- 0.494 ----- 0.235 RESID 49 (Y): 1.447 0.158 ----- -1.113 0.064 0.117 RESID 50 (T): -1.380 0.396 ----- -1.176 -0.579 0.696 RESID 51 (L): 0.514 0.097 ----- 0.152 -1.073 0.188 RESID 52 (R): -0.771 0.089 ----- -0.937 -0.145 -0.324 RESID 53 (K): 3.133 -0.032 ----- -0.714 0.596 -0.211 RESID 54 (K): 2.133 -0.199 ----- -0.232 -0.277 -0.008 RESID 55 (S): -3.163 -0.122 ----- -1.123 -0.007 -0.392 RESID 56 (K): 2.496 0.483 ----- -2.083 0.742 -0.617 RESID 57 (K): 2.433 0.172 ----- -0.175 -1.644 0.242 RESID 58 (G): -1.134 ----- ----- 1.048 ----- 0.097 RESID 59 (I): -1.425 0.993 ----- 1.155 -0.238 0.554 RESID 60 (F): 0.026 -0.190 ----- -0.658 -2.389 0.406 RESID 61 (P): ----- -1.125 ----- -0.321 -1.859 ----- RESID 62 (A): -1.294 -0.443 ----- -0.046 -0.554 -0.477 RESID 63 (S): -3.649 -0.053 ----- 0.150 -0.460 -0.250 RESID 64 (Y): 2.296 -0.087 ----- 1.410 -1.052 -0.273 RESID 65 (I): -0.350 0.257 ----- -1.807 -2.077 0.403 RESID 66 (H): 1.767 0.241 ----- -1.730 -2.673 0.059 RESID 67 (L): 0.220 0.242 ----- -0.222 1.080 0.374 RESID 68 (K): -3.721 -0.209 ----- 0.575 0.321 0.227 RESID 69 (E): 1.421 -0.086 ----- 0.950 0.724 -0.176 RESID 70 (A): -5.761 -0.093 ----- 0.390 1.648 -0.383 RESID 71 (I): -0.608 0.347 ----- -1.595 0.504 -0.301 RESID 72 (V): 2.139 -0.277 ----- -0.909 0.504 -0.068 RESID 73 (E): -1.314 -0.299 ----- 0.289 1.226 -0.489 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 58 Average Difference: 0.037 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 77 Average Difference: -0.030 +/- 0.396 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: 1.097 ppm Count: 67 Average Difference: 0.330 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 62 Average Difference: -0.051 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 58 Average Difference: -0.079 +/- 0.449 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 120.027 -3.627 RESID 2 (T): HA 4.120 4.120 4.714 -0.594 RESID 2 (T): CA 62.100 62.100 62.604 -0.504 RESID 2 (T): CB 69.440 69.440 69.397 0.044 RESID 2 (T): H 8.150 8.150 8.392 -0.242 RESID 3 (R): HA 4.310 4.310 4.732 -0.422 RESID 3 (R): CA 55.750 55.750 55.419 0.331 RESID 3 (R): CB 30.620 30.620 31.757 -1.137 RESID 4 (W): N 123.300 123.300 125.935 -2.635 RESID 4 (W): HA 4.480 4.480 4.829 -0.349 RESID 4 (W): CA 57.560 57.560 57.741 -0.181 RESID 4 (W): CB 29.490 29.490 29.763 -0.273 RESID 4 (W): H 8.108 8.108 8.706 -0.598 RESID 5 (V): HA 4.570 4.570 4.174 0.396 RESID 5 (V): CB 30.840 30.840 31.349 -0.509 RESID 6 (P): HA 4.810 4.810 4.309 0.500 RESID 6 (P): CB 32.210 32.210 31.623 0.587 RESID 7 (T): HA 4.270 4.270 3.890 0.380 RESID 7 (T): CA 60.890 60.890 63.025 -2.135 RESID 7 (T): CB 70.140 70.140 67.571 2.569 RESID 8 (K): HA 4.440 4.440 4.557 -0.117 RESID 8 (K): CA 55.980 55.980 54.209 1.771 RESID 8 (K): CB 35.050 35.050 34.460 0.590 RESID 10 (E): HA 4.580 4.580 4.222 0.358 RESID 10 (E): CA 55.570 55.570 56.947 -1.377 RESID 10 (E): CB 30.780 30.780 29.393 1.387 RESID 11 (E): N 122.500 122.500 124.754 -2.254 RESID 11 (E): HA 4.340 4.340 3.876 0.464 RESID 11 (E): CA 57.140 57.140 59.534 -2.394 RESID 11 (E): CB 29.400 29.400 28.950 0.450 RESID 11 (E): H 8.271 8.271 8.749 -0.478 RESID 12 (K): HA 4.380 4.380 4.148 0.232 RESID 12 (K): CA 55.790 55.790 56.511 -0.721 RESID 12 (K): CB 33.600 33.600 35.303 -1.703 RESID 13 (Y): HA 5.560 5.560 4.834 0.726 RESID 13 (Y): CA 55.860 55.860 56.349 -0.489 RESID 13 (Y): CB 42.440 42.440 39.335 3.105 RESID 14 (G): N 105.320 105.320 106.353 -1.033 RESID 14 (G): CA 45.240 45.240 44.102 1.138 RESID 14 (G): H 8.401 8.401 8.531 -0.130 RESID 15 (V): N 118.900 118.900 118.747 0.153 RESID 15 (V): HA 5.341 5.341 4.838 0.503 RESID 15 (V): CA 59.210 59.210 60.822 -1.612 RESID 15 (V): CB 35.740 35.740 35.273 0.468 RESID 15 (V): H 8.851 8.851 8.251 0.600 RESID 16 (A): N 129.460 129.460 126.504 2.956 RESID 16 (A): HA 5.000 5.000 5.763 -0.763 RESID 16 (A): CA 52.000 52.000 49.763 2.237 RESID 16 (A): CB 19.330 19.330 22.079 -2.749 RESID 16 (A): H 9.113 9.113 8.626 0.487 RESID 17 (F): N 124.070 124.070 119.857 4.213 RESID 17 (F): HA 4.801 4.801 5.162 -0.361 RESID 17 (F): CA 56.230 56.230 55.674 0.556 RESID 17 (F): CB 40.000 40.000 39.052 0.948 RESID 17 (F): H 8.787 8.787 8.250 0.537 RESID 18 (Y): N 118.210 118.210 122.827 -4.617 RESID 18 (Y): HA 4.483 4.483 4.289 0.194 RESID 18 (Y): CA 55.300 55.300 57.225 -1.925 RESID 18 (Y): CB 42.810 42.810 41.949 0.861 RESID 18 (Y): H 7.281 7.281 7.862 -0.581 RESID 19 (N): N 116.800 116.800 119.343 -2.543 RESID 19 (N): HA 4.710 4.710 4.882 -0.172 RESID 19 (N): CA 52.940 52.940 52.970 -0.030 RESID 19 (N): CB 39.060 39.060 38.553 0.507 RESID 19 (N): H 8.134 8.134 8.385 -0.251 RESID 20 (Y): N 122.190 122.190 122.943 -0.753 RESID 20 (Y): HA 4.687 4.687 4.654 0.033 RESID 20 (Y): CA 57.720 57.720 56.959 0.761 RESID 20 (Y): CB 42.250 42.250 40.926 1.324 RESID 20 (Y): H 8.993 8.993 8.123 0.870 RESID 21 (D): N 128.520 128.520 126.609 1.911 RESID 21 (D): HA 4.790 4.790 4.570 0.220 RESID 21 (D): CA 52.370 52.370 52.275 0.095 RESID 21 (D): CB 41.130 41.130 43.359 -2.229 RESID 21 (D): H 7.838 7.838 8.130 -0.292 RESID 22 (A): N 125.240 125.240 126.002 -0.762 RESID 22 (A): HA 4.051 4.051 4.030 0.021 RESID 22 (A): CA 52.940 52.940 52.574 0.366 RESID 22 (A): CB 20.450 20.450 19.308 1.142 RESID 22 (A): H 8.103 8.103 8.446 -0.343 RESID 23 (R): N 122.190 122.190 122.855 -0.665 RESID 23 (R): HA 4.346 4.346 4.199 0.147 RESID 23 (R): CA 55.490 55.490 56.960 -1.470 RESID 23 (R): CB 30.700 30.700 30.945 -0.245 RESID 23 (R): H 8.887 8.887 8.690 0.197 RESID 24 (G): N 105.320 105.320 104.980 0.340 RESID 24 (G): CA 44.500 44.500 45.027 -0.527 RESID 24 (G): H 7.258 7.258 7.444 -0.186 RESID 25 (A): N 122.190 122.190 121.224 0.966 RESID 25 (A): HA 4.166 4.166 4.266 -0.100 RESID 25 (A): CA 54.440 54.440 53.865 0.575 RESID 25 (A): CB 18.770 18.770 19.198 -0.428 RESID 25 (A): H 8.627 8.627 8.427 0.200 RESID 26 (D): N 114.690 114.690 115.917 -1.227 RESID 26 (D): HA 4.700 4.700 4.432 0.268 RESID 26 (D): CA 53.870 53.870 55.998 -2.128 RESID 26 (D): CB 40.390 40.390 41.267 -0.877 RESID 26 (D): H 8.955 8.955 8.593 0.362 RESID 27 (E): N 118.910 118.910 117.298 1.612 RESID 27 (E): HA 5.202 5.202 4.517 0.685 RESID 27 (E): CA 54.930 54.930 55.626 -0.696 RESID 27 (E): CB 32.880 32.880 32.144 0.737 RESID 27 (E): H 7.537 7.537 7.477 0.060 RESID 28 (L): N 121.490 121.490 121.464 0.026 RESID 28 (L): HA 4.756 4.756 4.740 0.016 RESID 28 (L): CA 53.120 53.120 53.572 -0.452 RESID 28 (L): CB 44.500 44.500 46.379 -1.879 RESID 28 (L): H 8.890 8.890 8.097 0.793 RESID 29 (S): N 115.870 115.870 121.374 -5.504 RESID 29 (S): HA 5.009 5.009 4.435 0.574 RESID 29 (S): CA 58.470 58.470 58.629 -0.159 RESID 29 (S): CB 63.690 63.690 63.195 0.495 RESID 29 (S): H 7.948 7.948 8.518 -0.570 RESID 30 (L): N 121.260 121.260 127.081 -5.821 RESID 30 (L): HA 4.776 4.776 4.738 0.038 RESID 30 (L): CA 52.940 52.940 54.039 -1.099 RESID 30 (L): CB 46.370 46.370 43.969 2.401 RESID 30 (L): H 9.500 9.500 8.224 1.276 RESID 31 (Q): N 123.130 123.130 120.823 2.307 RESID 31 (Q): HA 5.065 5.065 5.107 -0.042 RESID 31 (Q): CA 52.940 52.940 53.679 -0.739 RESID 31 (Q): CB 31.190 31.190 32.201 -1.011 RESID 31 (Q): H 9.147 9.147 8.619 0.528 RESID 32 (I): N 120.790 120.790 123.136 -2.346 RESID 32 (I): HA 3.032 3.032 3.996 -0.964 RESID 32 (I): CA 64.250 64.250 63.364 0.886 RESID 32 (I): CB 37.940 37.940 37.595 0.345 RESID 32 (I): H 8.016 8.016 8.289 -0.273 RESID 33 (G): N 115.870 115.870 115.755 0.115 RESID 33 (G): CA 44.500 44.500 44.675 -0.175 RESID 33 (G): H 8.775 8.775 8.688 0.087 RESID 34 (D): N 122.430 122.430 121.529 0.901 RESID 34 (D): HA 4.634 4.634 4.950 -0.316 RESID 34 (D): CA 55.860 55.860 53.890 1.970 RESID 34 (D): CB 41.310 41.310 42.667 -1.357 RESID 34 (D): H 8.686 8.686 7.888 0.798 RESID 35 (T): N 117.980 117.980 117.690 0.290 RESID 35 (T): HA 5.154 5.154 5.191 -0.037 RESID 35 (T): CA 61.450 61.450 62.002 -0.552 RESID 35 (T): CB 69.090 69.090 70.143 -1.053 RESID 35 (T): H 8.392 8.392 8.486 -0.094 RESID 36 (V): N 118.200 118.200 117.807 0.393 RESID 36 (V): HA 5.152 5.152 4.701 0.451 RESID 36 (V): CA 57.910 57.910 60.227 -2.317 RESID 36 (V): CB 34.190 34.190 34.589 -0.399 RESID 36 (V): H 9.016 9.016 8.986 0.030 RESID 37 (H): N 122.190 122.190 126.039 -3.849 RESID 37 (H): HA 4.811 4.811 4.963 -0.152 RESID 37 (H): CA 52.560 52.560 53.201 -0.641 RESID 37 (H): CB 31.260 31.260 30.931 0.329 RESID 37 (H): H 8.491 8.491 8.832 -0.341 RESID 38 (I): N 126.650 126.650 126.937 -0.287 RESID 38 (I): HA 3.750 3.750 4.237 -0.487 RESID 38 (I): CA 61.640 61.640 62.254 -0.614 RESID 38 (I): CB 38.880 38.880 37.988 0.892 RESID 38 (I): H 8.638 8.638 8.912 -0.274 RESID 39 (L): N 126.180 126.180 124.486 1.694 RESID 39 (L): HA 4.380 4.380 4.706 -0.326 RESID 39 (L): CA 55.490 55.490 55.564 -0.074 RESID 39 (L): CB 43.750 43.750 43.470 0.280 RESID 39 (L): H 9.163 9.163 8.911 0.252 RESID 40 (E): N 115.160 115.160 117.697 -2.537 RESID 40 (E): HA 5.020 5.020 4.819 0.201 RESID 40 (E): CA 55.090 55.090 55.132 -0.042 RESID 40 (E): CB 35.730 35.730 33.579 2.151 RESID 40 (E): H 7.852 7.852 7.680 0.172 RESID 41 (T): HA 4.270 4.270 4.497 -0.227 RESID 41 (T): CA 61.250 61.250 61.377 -0.127 RESID 41 (T): CB 71.410 71.410 70.664 0.746 RESID 42 (Y): HA 4.550 4.550 4.491 0.059 RESID 43 (E): N 124.100 124.100 120.302 3.798 RESID 43 (E): HA 3.740 3.740 4.342 -0.602 RESID 43 (E): H 8.590 8.590 8.097 0.493 RESID 44 (G): N 110.789 110.789 112.610 -1.821 RESID 44 (G): CA 45.440 45.440 45.631 -0.191 RESID 44 (G): H 8.432 8.432 8.511 -0.079 RESID 45 (W): HA 4.690 4.690 4.675 0.015 RESID 45 (W): CA 57.550 57.550 55.499 2.051 RESID 46 (Y): HA 5.600 5.600 4.844 0.756 RESID 46 (Y): CA 54.060 54.060 54.972 -0.912 RESID 46 (Y): CB 42.650 42.650 40.695 1.955 RESID 47 (R): N 118.100 118.100 119.538 -1.438 RESID 47 (R): HA 5.094 5.094 5.058 0.036 RESID 47 (R): CA 54.060 54.060 54.133 -0.072 RESID 47 (R): CB 33.250 33.250 33.763 -0.513 RESID 47 (R): H 8.492 8.492 8.415 0.077 RESID 48 (G): N 114.000 114.000 109.451 4.549 RESID 48 (G): CA 46.560 46.560 46.203 0.357 RESID 48 (G): H 9.183 9.183 8.707 0.476 RESID 49 (Y): N 116.100 116.100 115.373 0.727 RESID 49 (Y): HA 5.373 5.373 5.122 0.251 RESID 49 (Y): CA 55.110 55.110 55.563 -0.453 RESID 49 (Y): CB 40.750 40.750 40.679 0.071 RESID 49 (Y): H 8.194 8.194 7.982 0.212 RESID 50 (T): N 112.350 112.350 115.090 -2.740 RESID 50 (T): HA 5.105 5.105 4.641 0.464 RESID 50 (T): CA 59.770 59.770 61.309 -1.539 RESID 50 (T): CB 69.460 69.460 69.775 -0.315 RESID 50 (T): H 9.441 9.441 8.832 0.609 RESID 51 (L): N 121.260 121.260 121.924 -0.664 RESID 51 (L): HA 4.236 4.236 4.079 0.157 RESID 51 (L): CA 56.790 56.790 56.916 -0.126 RESID 51 (L): CB 40.000 40.000 41.139 -1.139 RESID 51 (L): H 8.310 8.310 8.244 0.066 RESID 52 (R): N 116.570 116.570 117.753 -1.183 RESID 52 (R): HA 4.250 4.250 4.127 0.123 RESID 52 (R): CA 57.350 57.350 58.471 -1.121 RESID 52 (R): CB 30.510 30.510 30.681 -0.171 RESID 52 (R): H 8.047 8.047 8.340 -0.293 RESID 53 (K): N 122.660 122.660 117.823 4.837 RESID 53 (K): HA 4.616 4.616 4.545 0.071 RESID 53 (K): CA 54.620 54.620 55.391 -0.770 RESID 53 (K): CB 32.860 32.860 32.376 0.484 RESID 53 (K): H 7.649 7.649 7.857 -0.208 RESID 54 (K): N 125.010 125.010 122.000 3.010 RESID 54 (K): HA 4.090 4.090 4.308 -0.218 RESID 54 (K): CA 58.470 58.470 58.276 0.194 RESID 54 (K): CB 32.130 32.130 32.406 -0.276 RESID 54 (K): H 8.496 8.496 8.649 -0.153 RESID 55 (S): N 110.240 110.240 113.656 -3.416 RESID 55 (S): HA 4.122 4.122 4.186 -0.064 RESID 55 (S): CA 58.960 58.960 60.048 -1.088 RESID 55 (S): CB 63.310 63.310 63.517 -0.206 RESID 55 (S): H 7.857 7.857 8.239 -0.382 RESID 56 (K): N 124.070 124.070 121.231 2.839 RESID 56 (K): HA 4.668 4.668 4.361 0.307 RESID 56 (K): CA 54.810 54.810 55.911 -1.101 RESID 56 (K): CB 33.250 33.250 33.491 -0.241 RESID 56 (K): H 7.473 7.473 7.588 -0.115 RESID 57 (K): N 125.940 125.940 120.107 5.833 RESID 57 (K): HA 5.341 5.341 4.863 0.478 RESID 57 (K): CA 54.620 54.620 54.907 -0.287 RESID 57 (K): CB 34.240 34.240 36.360 -2.120 RESID 57 (K): H 8.474 8.474 8.174 0.300 RESID 58 (G): N 109.540 109.540 107.128 2.412 RESID 58 (G): CA 45.620 45.620 45.465 0.155 RESID 58 (G): H 9.075 9.075 8.471 0.604 RESID 59 (I): N 113.900 113.900 115.356 -1.456 RESID 59 (I): HA 6.000 6.000 5.254 0.746 RESID 59 (I): CA 59.590 59.590 57.960 1.630 RESID 59 (I): CB 41.140 41.140 41.193 -0.053 RESID 59 (I): H 8.628 8.628 7.669 0.959 RESID 60 (F): N 117.040 117.040 116.020 1.020 RESID 60 (F): HA 5.120 5.120 5.505 -0.385 RESID 60 (F): CA 54.060 54.060 55.015 -0.955 RESID 60 (F): CB 37.190 37.190 39.893 -2.703 RESID 60 (F): H 8.724 8.724 8.147 0.577 RESID 61 (P): HA 3.480 3.480 4.700 -1.220 RESID 61 (P): CA 62.200 62.200 62.231 -0.031 RESID 61 (P): CB 31.190 31.190 32.349 -1.159 RESID 62 (A): N 124.770 124.770 127.506 -2.736 RESID 62 (A): HA 3.710 3.710 3.992 -0.282 RESID 62 (A): CA 54.370 54.370 54.319 0.051 RESID 62 (A): CB 17.650 17.650 18.195 -0.545 RESID 62 (A): H 7.898 7.898 8.157 -0.259 RESID 63 (S): N 109.700 109.700 114.780 -5.080 RESID 63 (S): HA 4.200 4.200 4.196 0.004 RESID 63 (S): CA 59.400 59.400 60.345 -0.945 RESID 63 (S): CB 62.380 62.380 62.909 -0.529 RESID 63 (S): H 8.030 8.030 8.385 -0.355 RESID 64 (Y): N 120.300 120.300 113.151 7.149 RESID 64 (Y): HA 4.250 4.250 4.453 -0.203 RESID 64 (Y): CA 57.720 57.720 54.780 2.940 RESID 64 (Y): CB 37.560 37.560 36.984 0.576 RESID 64 (Y): H 7.128 7.128 7.087 0.041 RESID 65 (I): N 118.000 118.000 121.010 -3.010 RESID 65 (I): HA 4.810 4.810 4.972 -0.162 RESID 65 (I): CA 56.980 56.980 59.284 -2.304 RESID 65 (I): CB 39.630 39.630 40.237 -0.607 RESID 65 (I): H 7.671 7.671 7.644 0.027 RESID 66 (H): N 124.300 124.300 126.887 -2.587 RESID 66 (H): HA 5.130 5.130 4.908 0.222 RESID 66 (H): CA 53.060 53.060 54.524 -1.464 RESID 66 (H): CB 30.510 30.510 32.650 -2.140 RESID 66 (H): H 9.159 9.159 8.672 0.487 RESID 67 (L): N 127.580 127.580 128.369 -0.789 RESID 67 (L): HA 4.570 4.570 4.378 0.192 RESID 67 (L): CA 55.300 55.300 55.766 -0.466 RESID 67 (L): CB 42.060 42.060 41.021 1.039 RESID 67 (L): H 8.992 8.992 8.652 0.340 RESID 68 (K): N 121.900 121.900 126.084 -4.184 RESID 68 (K): HA 4.490 4.490 4.811 -0.321 RESID 68 (K): CA 55.110 55.110 54.440 0.670 RESID 68 (K): CB 34.610 34.610 34.570 0.040 RESID 68 (K): H 8.499 8.499 8.200 0.299 RESID 69 (E): N 122.190 122.190 120.497 1.693 RESID 69 (E): HA 4.280 4.280 4.148 0.132 RESID 69 (E): CA 56.610 56.610 58.635 -2.025 RESID 69 (E): CB 30.330 30.330 30.337 -0.007 RESID 69 (E): H 8.569 8.569 8.714 -0.145 RESID 70 (A): N 123.370 123.370 119.809 3.561 RESID 70 (A): HA 4.200 4.200 4.474 -0.274 RESID 70 (A): CA 51.810 51.810 51.973 -0.163 RESID 70 (A): CB 19.700 19.700 18.718 0.982 RESID 70 (A): H 8.181 8.181 7.855 0.326 RESID 71 (I): N 120.080 120.080 120.908 -0.828 RESID 71 (I): HA 4.070 4.070 4.614 -0.544 RESID 71 (I): CA 60.330 60.330 60.619 -0.289 RESID 71 (I): CB 38.690 38.690 38.792 -0.102 RESID 71 (I): H 7.776 7.776 8.304 -0.528 RESID 72 (V): N 124.540 124.540 124.559 -0.019 RESID 72 (V): HA 4.070 4.070 4.295 -0.225 RESID 72 (V): CA 61.640 61.640 62.269 -0.629 RESID 72 (V): CB 32.690 32.690 32.333 0.357 RESID 72 (V): H 8.089 8.089 8.518 -0.429 RESID 73 (E): N 125.940 125.940 128.539 -2.599 RESID 73 (E): HA 4.280 4.280 4.268 0.012 RESID 73 (E): CA 56.610 56.610 56.198 0.412 RESID 73 (E): CB 30.710 30.710 29.596 1.113 RESID 73 (E): H 8.464 8.464 8.784 -0.320 N HA C CA CB H RESID 3 (R): ----- -0.422 ----- 0.331 -1.137 ----- RESID 4 (W): -2.635 -0.349 ----- -0.181 -0.273 -0.598 RESID 5 (V): ----- 0.396 ----- ----- -0.509 ----- RESID 6 (P): ----- 0.500 ----- ----- 0.587 ----- RESID 7 (T): ----- 0.380 ----- -2.135 2.569 ----- RESID 8 (K): ----- -0.117 ----- 1.771 0.590 ----- RESID 10 (E): ----- 0.358 ----- -1.377 1.387 ----- RESID 11 (E): -2.254 0.464 ----- -2.394 0.450 -0.478 RESID 12 (K): ----- 0.232 ----- -0.721 -1.703 ----- RESID 13 (Y): ----- 0.726 ----- -0.489 3.105 ----- RESID 14 (G): -1.033 ----- ----- 1.138 ----- -0.130 RESID 15 (V): 0.153 0.503 ----- -1.612 0.468 0.600 RESID 16 (A): 2.956 -0.763 ----- 2.237 -2.749 0.487 RESID 17 (F): 4.213 -0.361 ----- 0.556 0.948 0.537 RESID 18 (Y): -4.617 0.194 ----- -1.925 0.861 -0.581 RESID 19 (N): -2.543 -0.172 ----- -0.030 0.507 -0.251 RESID 20 (Y): -0.753 0.033 ----- 0.761 1.324 0.870 RESID 21 (D): 1.911 0.220 ----- 0.095 -2.229 -0.292 RESID 22 (A): -0.762 0.021 ----- 0.366 1.142 -0.343 RESID 23 (R): -0.665 0.147 ----- -1.470 -0.245 0.197 RESID 24 (G): 0.340 ----- ----- -0.527 ----- -0.186 RESID 25 (A): 0.966 -0.100 ----- 0.575 -0.428 0.200 RESID 26 (D): -1.227 0.268 ----- -2.128 -0.877 0.362 RESID 27 (E): 1.612 0.685 ----- -0.696 0.737 0.060 RESID 28 (L): 0.026 0.016 ----- -0.452 -1.879 0.793 RESID 29 (S): -5.504 0.574 ----- -0.159 0.495 -0.570 RESID 30 (L): -5.821 0.038 ----- -1.099 2.401 1.276 RESID 31 (Q): 2.307 -0.042 ----- -0.739 -1.011 0.528 RESID 32 (I): -2.346 -0.964 ----- 0.886 0.345 -0.273 RESID 33 (G): 0.115 ----- ----- -0.175 ----- 0.087 RESID 34 (D): 0.901 -0.316 ----- 1.970 -1.357 0.798 RESID 35 (T): 0.290 -0.037 ----- -0.552 -1.053 -0.094 RESID 36 (V): 0.393 0.451 ----- -2.317 -0.399 0.030 RESID 37 (H): -3.849 -0.152 ----- -0.641 0.329 -0.341 RESID 38 (I): -0.287 -0.487 ----- -0.614 0.892 -0.274 RESID 39 (L): 1.694 -0.326 ----- -0.074 0.280 0.252 RESID 40 (E): -2.537 0.201 ----- -0.042 2.151 0.172 RESID 41 (T): ----- -0.227 ----- -0.127 0.746 ----- RESID 42 (Y): ----- 0.059 ----- ----- ----- ----- RESID 43 (E): 3.798 -0.602 ----- ----- ----- 0.493 RESID 44 (G): -1.821 ----- ----- -0.191 ----- -0.079 RESID 45 (W): ----- 0.015 ----- 2.051 ----- ----- RESID 46 (Y): ----- 0.756 ----- -0.912 1.955 ----- RESID 47 (R): -1.438 0.036 ----- -0.072 -0.513 0.077 RESID 48 (G): 4.549 ----- ----- 0.357 ----- 0.476 RESID 49 (Y): 0.727 0.251 ----- -0.453 0.071 0.212 RESID 50 (T): -2.740 0.464 ----- -1.539 -0.315 0.609 RESID 51 (L): -0.664 0.157 ----- -0.126 -1.139 0.066 RESID 52 (R): -1.183 0.123 ----- -1.121 -0.171 -0.293 RESID 53 (K): 4.837 0.071 ----- -0.770 0.484 -0.208 RESID 54 (K): 3.010 -0.218 ----- 0.194 -0.276 -0.153 RESID 55 (S): -3.416 -0.064 ----- -1.088 -0.206 -0.382 RESID 56 (K): 2.839 0.307 ----- -1.101 -0.241 -0.115 RESID 57 (K): 5.833 0.478 ----- -0.287 -2.120 0.300 RESID 58 (G): 2.412 ----- ----- 0.155 ----- 0.604 RESID 59 (I): -1.456 0.746 ----- 1.630 -0.053 0.959 RESID 60 (F): 1.020 -0.385 ----- -0.955 -2.703 0.577 RESID 61 (P): ----- -1.220 ----- -0.031 -1.159 ----- RESID 62 (A): -2.736 -0.282 ----- 0.051 -0.545 -0.259 RESID 63 (S): -5.080 0.004 ----- -0.945 -0.529 -0.355 RESID 64 (Y): 7.149 -0.203 ----- 2.940 0.576 0.041 RESID 65 (I): -3.010 -0.162 ----- -2.304 -0.607 0.027 RESID 66 (H): -2.587 0.222 ----- -1.464 -2.140 0.487 RESID 67 (L): -0.789 0.192 ----- -0.466 1.039 0.340 RESID 68 (K): -4.184 -0.321 ----- 0.670 0.040 0.299 RESID 69 (E): 1.693 0.132 ----- -2.025 -0.007 -0.145 RESID 70 (A): 3.561 -0.274 ----- -0.163 0.982 0.326 RESID 71 (I): -0.828 -0.544 ----- -0.289 -0.102 -0.528 RESID 72 (V): -0.019 -0.225 ----- -0.629 0.357 -0.429 RESID 73 (E): -2.599 0.012 ----- 0.412 1.113 -0.320 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 58 Average Difference: 0.271 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 77 Average Difference: 0.004 +/- 0.425 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: 1.154 ppm Count: 67 Average Difference: 0.313 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 62 Average Difference: -0.005 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 58 Average Difference: -0.090 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.282 1.118 RESID 2 (T): HA 4.120 4.120 4.646 -0.526 RESID 2 (T): CA 62.100 62.100 61.639 0.461 RESID 2 (T): CB 69.440 69.440 69.871 -0.431 RESID 2 (T): H 8.150 8.150 8.283 -0.133 RESID 3 (R): HA 4.310 4.310 4.684 -0.374 RESID 3 (R): CA 55.750 55.750 55.972 -0.223 RESID 3 (R): CB 30.620 30.620 29.044 1.575 RESID 4 (W): N 123.300 123.300 123.611 -0.311 RESID 4 (W): HA 4.480 4.480 4.672 -0.192 RESID 4 (W): CA 57.560 57.560 57.996 -0.436 RESID 4 (W): CB 29.490 29.490 30.397 -0.907 RESID 4 (W): H 8.108 8.108 8.228 -0.120 RESID 5 (V): HA 4.570 4.570 4.304 0.266 RESID 5 (V): CB 30.840 30.840 33.675 -2.835 RESID 6 (P): HA 4.810 4.810 4.453 0.357 RESID 6 (P): CB 32.210 32.210 32.670 -0.461 RESID 7 (T): HA 4.270 4.270 3.924 0.346 RESID 7 (T): CA 60.890 60.890 63.611 -2.721 RESID 7 (T): CB 70.140 70.140 69.033 1.107 RESID 8 (K): HA 4.440 4.440 4.346 0.094 RESID 8 (K): CA 55.980 55.980 54.992 0.987 RESID 8 (K): CB 35.050 35.050 34.710 0.340 RESID 10 (E): HA 4.580 4.580 4.303 0.277 RESID 10 (E): CA 55.570 55.570 55.386 0.183 RESID 10 (E): CB 30.780 30.780 30.857 -0.077 RESID 11 (E): N 122.500 122.500 120.258 2.242 RESID 11 (E): HA 4.340 4.340 4.304 0.036 RESID 11 (E): CA 57.140 57.140 56.586 0.554 RESID 11 (E): CB 29.400 29.400 30.498 -1.098 RESID 11 (E): H 8.271 8.271 8.534 -0.263 RESID 12 (K): HA 4.380 4.380 4.189 0.191 RESID 12 (K): CA 55.790 55.790 58.095 -2.305 RESID 12 (K): CB 33.600 33.600 33.505 0.095 RESID 13 (Y): HA 5.560 5.560 5.147 0.413 RESID 13 (Y): CA 55.860 55.860 54.985 0.875 RESID 13 (Y): CB 42.440 42.440 41.233 1.207 RESID 14 (G): N 105.320 105.320 106.832 -1.512 RESID 14 (G): CA 45.240 45.240 44.208 1.032 RESID 14 (G): H 8.401 8.401 9.012 -0.611 RESID 15 (V): N 118.900 118.900 118.641 0.259 RESID 15 (V): HA 5.341 5.341 4.706 0.635 RESID 15 (V): CA 59.210 59.210 60.403 -1.193 RESID 15 (V): CB 35.740 35.740 36.383 -0.643 RESID 15 (V): H 8.851 8.851 8.793 0.058 RESID 16 (A): N 129.460 129.460 126.098 3.362 RESID 16 (A): HA 5.000 5.000 5.142 -0.142 RESID 16 (A): CA 52.000 52.000 50.124 1.875 RESID 16 (A): CB 19.330 19.330 20.897 -1.567 RESID 16 (A): H 9.113 9.113 8.598 0.515 RESID 17 (F): N 124.070 124.070 120.449 3.621 RESID 17 (F): HA 4.801 4.801 4.878 -0.077 RESID 17 (F): CA 56.230 56.230 56.107 0.123 RESID 17 (F): CB 40.000 40.000 38.588 1.412 RESID 17 (F): H 8.787 8.787 7.638 1.149 RESID 18 (Y): N 118.210 118.210 123.528 -5.318 RESID 18 (Y): HA 4.483 4.483 4.356 0.127 RESID 18 (Y): CA 55.300 55.300 57.380 -2.080 RESID 18 (Y): CB 42.810 42.810 42.121 0.689 RESID 18 (Y): H 7.281 7.281 7.671 -0.390 RESID 19 (N): N 116.800 116.800 119.083 -2.283 RESID 19 (N): HA 4.710 4.710 4.818 -0.108 RESID 19 (N): CA 52.940 52.940 52.659 0.281 RESID 19 (N): CB 39.060 39.060 38.282 0.778 RESID 19 (N): H 8.134 8.134 8.321 -0.187 RESID 20 (Y): N 122.190 122.190 122.110 0.080 RESID 20 (Y): HA 4.687 4.687 4.456 0.231 RESID 20 (Y): CA 57.720 57.720 58.892 -1.172 RESID 20 (Y): CB 42.250 42.250 39.871 2.379 RESID 20 (Y): H 8.993 8.993 7.922 1.071 RESID 21 (D): N 128.520 128.520 127.523 0.997 RESID 21 (D): HA 4.790 4.790 4.847 -0.057 RESID 21 (D): CA 52.370 52.370 52.062 0.308 RESID 21 (D): CB 41.130 41.130 42.223 -1.093 RESID 21 (D): H 7.838 7.838 8.268 -0.430 RESID 22 (A): N 125.240 125.240 126.115 -0.875 RESID 22 (A): HA 4.051 4.051 4.608 -0.557 RESID 22 (A): CA 52.940 52.940 53.310 -0.370 RESID 22 (A): CB 20.450 20.450 19.696 0.754 RESID 22 (A): H 8.103 8.103 8.488 -0.385 RESID 23 (R): N 122.190 122.190 123.321 -1.131 RESID 23 (R): HA 4.346 4.346 4.546 -0.200 RESID 23 (R): CA 55.490 55.490 55.781 -0.291 RESID 23 (R): CB 30.700 30.700 30.331 0.369 RESID 23 (R): H 8.887 8.887 8.846 0.041 RESID 24 (G): N 105.320 105.320 106.308 -0.988 RESID 24 (G): CA 44.500 44.500 45.581 -1.081 RESID 24 (G): H 7.258 7.258 7.654 -0.396 RESID 25 (A): N 122.190 122.190 121.826 0.364 RESID 25 (A): HA 4.166 4.166 4.247 -0.081 RESID 25 (A): CA 54.440 54.440 53.902 0.538 RESID 25 (A): CB 18.770 18.770 19.163 -0.393 RESID 25 (A): H 8.627 8.627 8.468 0.159 RESID 26 (D): N 114.690 114.690 115.825 -1.135 RESID 26 (D): HA 4.700 4.700 4.501 0.199 RESID 26 (D): CA 53.870 53.870 55.605 -1.735 RESID 26 (D): CB 40.390 40.390 41.094 -0.704 RESID 26 (D): H 8.955 8.955 8.538 0.417 RESID 27 (E): N 118.910 118.910 116.569 2.341 RESID 27 (E): HA 5.202 5.202 4.606 0.596 RESID 27 (E): CA 54.930 54.930 55.461 -0.531 RESID 27 (E): CB 32.880 32.880 33.197 -0.317 RESID 27 (E): H 7.537 7.537 7.448 0.089 RESID 28 (L): N 121.490 121.490 124.915 -3.425 RESID 28 (L): HA 4.756 4.756 4.684 0.072 RESID 28 (L): CA 53.120 53.120 53.938 -0.818 RESID 28 (L): CB 44.500 44.500 44.421 0.079 RESID 28 (L): H 8.890 8.890 8.446 0.444 RESID 29 (S): N 115.870 115.870 119.415 -3.545 RESID 29 (S): HA 5.009 5.009 4.694 0.315 RESID 29 (S): CA 58.470 58.470 58.526 -0.056 RESID 29 (S): CB 63.690 63.690 64.235 -0.545 RESID 29 (S): H 7.948 7.948 8.401 -0.453 RESID 30 (L): N 121.260 121.260 123.465 -2.205 RESID 30 (L): HA 4.776 4.776 4.693 0.083 RESID 30 (L): CA 52.940 52.940 54.229 -1.289 RESID 30 (L): CB 46.370 46.370 45.574 0.796 RESID 30 (L): H 9.500 9.500 8.015 1.485 RESID 31 (Q): N 123.130 123.130 119.811 3.319 RESID 31 (Q): HA 5.065 5.065 5.008 0.057 RESID 31 (Q): CA 52.940 52.940 53.916 -0.976 RESID 31 (Q): CB 31.190 31.190 32.725 -1.535 RESID 31 (Q): H 9.147 9.147 8.434 0.713 RESID 32 (I): N 120.790 120.790 119.876 0.914 RESID 32 (I): HA 3.032 3.032 4.186 -1.154 RESID 32 (I): CA 64.250 64.250 63.340 0.910 RESID 32 (I): CB 37.940 37.940 37.770 0.170 RESID 32 (I): H 8.016 8.016 8.416 -0.400 RESID 33 (G): N 115.870 115.870 115.096 0.774 RESID 33 (G): CA 44.500 44.500 44.762 -0.262 RESID 33 (G): H 8.775 8.775 8.963 -0.189 RESID 34 (D): N 122.430 122.430 122.066 0.364 RESID 34 (D): HA 4.634 4.634 5.004 -0.370 RESID 34 (D): CA 55.860 55.860 53.520 2.340 RESID 34 (D): CB 41.310 41.310 42.361 -1.052 RESID 34 (D): H 8.686 8.686 7.803 0.883 RESID 35 (T): N 117.980 117.980 115.474 2.506 RESID 35 (T): HA 5.154 5.154 4.959 0.195 RESID 35 (T): CA 61.450 61.450 61.766 -0.316 RESID 35 (T): CB 69.090 69.090 70.338 -1.248 RESID 35 (T): H 8.392 8.392 8.356 0.036 RESID 36 (V): N 118.200 118.200 116.180 2.020 RESID 36 (V): HA 5.152 5.152 4.502 0.650 RESID 36 (V): CA 57.910 57.910 60.441 -2.531 RESID 36 (V): CB 34.190 34.190 34.608 -0.418 RESID 36 (V): H 9.016 9.016 8.749 0.267 RESID 37 (H): N 122.190 122.190 126.133 -3.943 RESID 37 (H): HA 4.811 4.811 5.035 -0.224 RESID 37 (H): CA 52.560 52.560 53.792 -1.232 RESID 37 (H): CB 31.260 31.260 30.555 0.705 RESID 37 (H): H 8.491 8.491 8.973 -0.482 RESID 38 (I): N 126.650 126.650 126.775 -0.125 RESID 38 (I): HA 3.750 3.750 4.072 -0.322 RESID 38 (I): CA 61.640 61.640 61.866 -0.226 RESID 38 (I): CB 38.880 38.880 38.172 0.708 RESID 38 (I): H 8.638 8.638 8.398 0.240 RESID 39 (L): N 126.180 126.180 123.217 2.963 RESID 39 (L): HA 4.380 4.380 4.601 -0.222 RESID 39 (L): CA 55.490 55.490 55.120 0.370 RESID 39 (L): CB 43.750 43.750 43.105 0.645 RESID 39 (L): H 9.163 9.163 8.589 0.574 RESID 40 (E): N 115.160 115.160 119.703 -4.543 RESID 40 (E): HA 5.020 5.020 4.596 0.424 RESID 40 (E): CA 55.090 55.090 55.426 -0.336 RESID 40 (E): CB 35.730 35.730 33.681 2.049 RESID 40 (E): H 7.852 7.852 7.779 0.073 RESID 41 (T): HA 4.270 4.270 4.490 -0.220 RESID 41 (T): CA 61.250 61.250 60.143 1.107 RESID 41 (T): CB 71.410 71.410 70.268 1.142 RESID 42 (Y): HA 4.550 4.550 4.186 0.364 RESID 43 (E): N 124.100 124.100 118.423 5.677 RESID 43 (E): HA 3.740 3.740 4.112 -0.372 RESID 43 (E): H 8.590 8.590 8.553 0.037 RESID 44 (G): N 110.789 110.789 110.538 0.251 RESID 44 (G): CA 45.440 45.440 45.133 0.307 RESID 44 (G): H 8.432 8.432 8.590 -0.158 RESID 45 (W): HA 4.690 4.690 4.562 0.128 RESID 45 (W): CA 57.550 57.550 56.471 1.079 RESID 46 (Y): HA 5.600 5.600 4.800 0.800 RESID 46 (Y): CA 54.060 54.060 54.909 -0.849 RESID 46 (Y): CB 42.650 42.650 40.943 1.707 RESID 47 (R): N 118.100 118.100 121.229 -3.129 RESID 47 (R): HA 5.094 5.094 4.812 0.282 RESID 47 (R): CA 54.060 54.060 54.388 -0.328 RESID 47 (R): CB 33.250 33.250 33.836 -0.586 RESID 47 (R): H 8.492 8.492 8.932 -0.440 RESID 48 (G): N 114.000 114.000 110.762 3.238 RESID 48 (G): CA 46.560 46.560 46.002 0.558 RESID 48 (G): H 9.183 9.183 8.861 0.322 RESID 49 (Y): N 116.100 116.100 115.389 0.711 RESID 49 (Y): HA 5.373 5.373 5.128 0.245 RESID 49 (Y): CA 55.110 55.110 55.936 -0.826 RESID 49 (Y): CB 40.750 40.750 40.439 0.311 RESID 49 (Y): H 8.194 8.194 8.116 0.078 RESID 50 (T): N 112.350 112.350 113.844 -1.494 RESID 50 (T): HA 5.105 5.105 4.581 0.524 RESID 50 (T): CA 59.770 59.770 60.289 -0.519 RESID 50 (T): CB 69.460 69.460 69.861 -0.401 RESID 50 (T): H 9.441 9.441 8.864 0.577 RESID 51 (L): N 121.260 121.260 121.871 -0.611 RESID 51 (L): HA 4.236 4.236 4.049 0.187 RESID 51 (L): CA 56.790 56.790 57.382 -0.592 RESID 51 (L): CB 40.000 40.000 41.416 -1.416 RESID 51 (L): H 8.310 8.310 8.266 0.044 RESID 52 (R): N 116.570 116.570 117.647 -1.077 RESID 52 (R): HA 4.250 4.250 4.139 0.111 RESID 52 (R): CA 57.350 57.350 58.662 -1.312 RESID 52 (R): CB 30.510 30.510 30.448 0.062 RESID 52 (R): H 8.047 8.047 8.452 -0.405 RESID 53 (K): N 122.660 122.660 119.104 3.556 RESID 53 (K): HA 4.616 4.616 4.614 0.002 RESID 53 (K): CA 54.620 54.620 55.658 -1.038 RESID 53 (K): CB 32.860 32.860 31.366 1.494 RESID 53 (K): H 7.649 7.649 7.846 -0.197 RESID 54 (K): N 125.010 125.010 121.984 3.026 RESID 54 (K): HA 4.090 4.090 4.223 -0.133 RESID 54 (K): CA 58.470 58.470 58.760 -0.290 RESID 54 (K): CB 32.130 32.130 32.367 -0.237 RESID 54 (K): H 8.496 8.496 8.238 0.258 RESID 55 (S): N 110.240 110.240 115.407 -5.167 RESID 55 (S): HA 4.122 4.122 4.164 -0.042 RESID 55 (S): CA 58.960 58.960 60.196 -1.236 RESID 55 (S): CB 63.310 63.310 63.244 0.066 RESID 55 (S): H 7.857 7.857 8.369 -0.512 RESID 56 (K): N 124.070 124.070 121.281 2.789 RESID 56 (K): HA 4.668 4.668 4.288 0.380 RESID 56 (K): CA 54.810 54.810 56.434 -1.625 RESID 56 (K): CB 33.250 33.250 33.297 -0.048 RESID 56 (K): H 7.473 7.473 7.721 -0.248 RESID 57 (K): N 125.940 125.940 122.198 3.742 RESID 57 (K): HA 5.341 5.341 4.815 0.526 RESID 57 (K): CA 54.620 54.620 55.228 -0.608 RESID 57 (K): CB 34.240 34.240 36.513 -2.273 RESID 57 (K): H 8.474 8.474 8.271 0.203 RESID 58 (G): N 109.540 109.540 109.074 0.466 RESID 58 (G): CA 45.620 45.620 45.078 0.542 RESID 58 (G): H 9.075 9.075 8.995 0.080 RESID 59 (I): N 113.900 113.900 115.606 -1.706 RESID 59 (I): HA 6.000 6.000 4.990 1.010 RESID 59 (I): CA 59.590 59.590 58.510 1.080 RESID 59 (I): CB 41.140 41.140 40.673 0.467 RESID 59 (I): H 8.628 8.628 8.093 0.535 RESID 60 (F): N 117.040 117.040 117.382 -0.342 RESID 60 (F): HA 5.120 5.120 5.339 -0.219 RESID 60 (F): CA 54.060 54.060 54.737 -0.677 RESID 60 (F): CB 37.190 37.190 40.027 -2.837 RESID 60 (F): H 8.724 8.724 8.542 0.182 RESID 61 (P): HA 3.480 3.480 4.619 -1.139 RESID 61 (P): CA 62.200 62.200 62.270 -0.070 RESID 61 (P): CB 31.190 31.190 32.592 -1.402 RESID 62 (A): N 124.770 124.770 125.595 -0.825 RESID 62 (A): HA 3.710 3.710 3.984 -0.274 RESID 62 (A): CA 54.370 54.370 54.410 -0.040 RESID 62 (A): CB 17.650 17.650 18.040 -0.390 RESID 62 (A): H 7.898 7.898 8.332 -0.434 RESID 63 (S): N 109.700 109.700 113.609 -3.909 RESID 63 (S): HA 4.200 4.200 4.218 -0.018 RESID 63 (S): CA 59.400 59.400 60.217 -0.817 RESID 63 (S): CB 62.380 62.380 63.012 -0.632 RESID 63 (S): H 8.030 8.030 8.181 -0.151 RESID 64 (Y): N 120.300 120.300 114.768 5.532 RESID 64 (Y): HA 4.250 4.250 4.630 -0.380 RESID 64 (Y): CA 57.720 57.720 55.378 2.342 RESID 64 (Y): CB 37.560 37.560 38.131 -0.571 RESID 64 (Y): H 7.128 7.128 6.825 0.303 RESID 65 (I): N 118.000 118.000 121.345 -3.345 RESID 65 (I): HA 4.810 4.810 4.739 0.071 RESID 65 (I): CA 56.980 56.980 59.297 -2.317 RESID 65 (I): CB 39.630 39.630 38.863 0.767 RESID 65 (I): H 7.671 7.671 7.435 0.236 RESID 66 (H): N 124.300 124.300 126.995 -2.695 RESID 66 (H): HA 5.130 5.130 4.987 0.143 RESID 66 (H): CA 53.060 53.060 54.776 -1.716 RESID 66 (H): CB 30.510 30.510 32.853 -2.343 RESID 66 (H): H 9.159 9.159 8.769 0.390 RESID 67 (L): N 127.580 127.580 127.234 0.346 RESID 67 (L): HA 4.570 4.570 4.261 0.309 RESID 67 (L): CA 55.300 55.300 56.119 -0.819 RESID 67 (L): CB 42.060 42.060 42.193 -0.133 RESID 67 (L): H 8.992 8.992 8.595 0.397 RESID 68 (K): N 121.900 121.900 121.866 0.034 RESID 68 (K): HA 4.490 4.490 4.716 -0.226 RESID 68 (K): CA 55.110 55.110 54.467 0.643 RESID 68 (K): CB 34.610 34.610 34.913 -0.302 RESID 68 (K): H 8.499 8.499 8.329 0.170 RESID 69 (E): N 122.190 122.190 120.664 1.526 RESID 69 (E): HA 4.280 4.280 4.232 0.048 RESID 69 (E): CA 56.610 56.610 55.992 0.618 RESID 69 (E): CB 30.330 30.330 29.625 0.705 RESID 69 (E): H 8.569 8.569 8.677 -0.108 RESID 70 (A): N 123.370 123.370 128.450 -5.080 RESID 70 (A): HA 4.200 4.200 4.252 -0.052 RESID 70 (A): CA 51.810 51.810 52.565 -0.755 RESID 70 (A): CB 19.700 19.700 19.089 0.611 RESID 70 (A): H 8.181 8.181 8.069 0.112 RESID 71 (I): N 120.080 120.080 121.250 -1.170 RESID 71 (I): HA 4.070 4.070 4.559 -0.489 RESID 71 (I): CA 60.330 60.330 60.972 -0.642 RESID 71 (I): CB 38.690 38.690 39.040 -0.350 RESID 71 (I): H 7.776 7.776 8.284 -0.508 RESID 72 (V): N 124.540 124.540 125.951 -1.411 RESID 72 (V): HA 4.070 4.070 4.378 -0.308 RESID 72 (V): CA 61.640 61.640 61.081 0.559 RESID 72 (V): CB 32.690 32.690 35.488 -2.798 RESID 72 (V): H 8.089 8.089 8.304 -0.215 RESID 73 (E): N 125.940 125.940 125.348 0.592 RESID 73 (E): HA 4.280 4.280 4.325 -0.045 RESID 73 (E): CA 56.610 56.610 57.279 -0.669 RESID 73 (E): CB 30.710 30.710 29.901 0.809 RESID 73 (E): H 8.464 8.464 8.600 -0.136 N HA C CA CB H RESID 3 (R): ----- -0.374 ----- -0.223 1.575 ----- RESID 4 (W): -0.311 -0.192 ----- -0.436 -0.907 -0.120 RESID 5 (V): ----- 0.266 ----- ----- -2.835 ----- RESID 6 (P): ----- 0.357 ----- ----- -0.461 ----- RESID 7 (T): ----- 0.346 ----- -2.721 1.107 ----- RESID 8 (K): ----- 0.094 ----- 0.987 0.340 ----- RESID 10 (E): ----- 0.277 ----- 0.183 -0.077 ----- RESID 11 (E): 2.242 0.036 ----- 0.554 -1.098 -0.263 RESID 12 (K): ----- 0.191 ----- -2.305 0.095 ----- RESID 13 (Y): ----- 0.413 ----- 0.875 1.207 ----- RESID 14 (G): -1.512 ----- ----- 1.032 ----- -0.611 RESID 15 (V): 0.259 0.635 ----- -1.193 -0.643 0.058 RESID 16 (A): 3.362 -0.142 ----- 1.875 -1.567 0.515 RESID 17 (F): 3.621 -0.077 ----- 0.123 1.412 1.149 RESID 18 (Y): -5.318 0.127 ----- -2.080 0.689 -0.390 RESID 19 (N): -2.283 -0.108 ----- 0.281 0.778 -0.187 RESID 20 (Y): 0.080 0.231 ----- -1.172 2.379 1.071 RESID 21 (D): 0.997 -0.057 ----- 0.308 -1.093 -0.430 RESID 22 (A): -0.875 -0.557 ----- -0.370 0.754 -0.385 RESID 23 (R): -1.131 -0.200 ----- -0.291 0.369 0.041 RESID 24 (G): -0.988 ----- ----- -1.081 ----- -0.396 RESID 25 (A): 0.364 -0.081 ----- 0.538 -0.393 0.159 RESID 26 (D): -1.135 0.199 ----- -1.735 -0.704 0.417 RESID 27 (E): 2.341 0.596 ----- -0.531 -0.317 0.089 RESID 28 (L): -3.425 0.072 ----- -0.818 0.079 0.444 RESID 29 (S): -3.545 0.315 ----- -0.056 -0.545 -0.453 RESID 30 (L): -2.205 0.083 ----- -1.289 0.796 1.485 RESID 31 (Q): 3.319 0.057 ----- -0.976 -1.535 0.713 RESID 32 (I): 0.914 -1.154 ----- 0.910 0.170 -0.400 RESID 33 (G): 0.774 ----- ----- -0.262 ----- -0.189 RESID 34 (D): 0.364 -0.370 ----- 2.340 -1.052 0.883 RESID 35 (T): 2.506 0.195 ----- -0.316 -1.248 0.036 RESID 36 (V): 2.020 0.650 ----- -2.531 -0.418 0.267 RESID 37 (H): -3.943 -0.224 ----- -1.232 0.705 -0.482 RESID 38 (I): -0.125 -0.322 ----- -0.226 0.708 0.240 RESID 39 (L): 2.963 -0.222 ----- 0.370 0.645 0.574 RESID 40 (E): -4.543 0.424 ----- -0.336 2.049 0.073 RESID 41 (T): ----- -0.220 ----- 1.107 1.142 ----- RESID 42 (Y): ----- 0.364 ----- ----- ----- ----- RESID 43 (E): 5.677 -0.372 ----- ----- ----- 0.037 RESID 44 (G): 0.251 ----- ----- 0.307 ----- -0.158 RESID 45 (W): ----- 0.128 ----- 1.079 ----- ----- RESID 46 (Y): ----- 0.800 ----- -0.849 1.707 ----- RESID 47 (R): -3.129 0.282 ----- -0.328 -0.586 -0.440 RESID 48 (G): 3.238 ----- ----- 0.558 ----- 0.322 RESID 49 (Y): 0.711 0.245 ----- -0.826 0.311 0.078 RESID 50 (T): -1.494 0.524 ----- -0.519 -0.401 0.577 RESID 51 (L): -0.611 0.187 ----- -0.592 -1.416 0.044 RESID 52 (R): -1.077 0.111 ----- -1.312 0.062 -0.405 RESID 53 (K): 3.556 0.002 ----- -1.038 1.494 -0.197 RESID 54 (K): 3.026 -0.133 ----- -0.290 -0.237 0.258 RESID 55 (S): -5.167 -0.042 ----- -1.236 0.066 -0.512 RESID 56 (K): 2.789 0.380 ----- -1.625 -0.048 -0.248 RESID 57 (K): 3.742 0.526 ----- -0.608 -2.273 0.203 RESID 58 (G): 0.466 ----- ----- 0.542 ----- 0.080 RESID 59 (I): -1.706 1.010 ----- 1.080 0.467 0.535 RESID 60 (F): -0.342 -0.219 ----- -0.677 -2.837 0.182 RESID 61 (P): ----- -1.139 ----- -0.070 -1.402 ----- RESID 62 (A): -0.825 -0.274 ----- -0.040 -0.390 -0.434 RESID 63 (S): -3.909 -0.018 ----- -0.817 -0.632 -0.151 RESID 64 (Y): 5.532 -0.380 ----- 2.342 -0.571 0.303 RESID 65 (I): -3.345 0.071 ----- -2.317 0.767 0.236 RESID 66 (H): -2.695 0.143 ----- -1.716 -2.343 0.390 RESID 67 (L): 0.346 0.309 ----- -0.819 -0.133 0.397 RESID 68 (K): 0.034 -0.226 ----- 0.643 -0.302 0.170 RESID 69 (E): 1.526 0.048 ----- 0.618 0.705 -0.108 RESID 70 (A): -5.080 -0.052 ----- -0.755 0.611 0.112 RESID 71 (I): -1.170 -0.489 ----- -0.642 -0.350 -0.508 RESID 72 (V): -1.411 -0.308 ----- 0.559 -2.798 -0.215 RESID 73 (E): 0.592 -0.045 ----- -0.669 0.809 -0.136 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 58 Average Difference: 0.079 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 77 Average Difference: -0.014 +/- 0.417 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: 1.107 ppm Count: 67 Average Difference: 0.302 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 62 Average Difference: 0.130 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 58 Average Difference: -0.072 +/- 0.444 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 114.651 1.749 RESID 2 (T): HA 4.120 4.120 4.630 -0.510 RESID 2 (T): CA 62.100 62.100 61.652 0.448 RESID 2 (T): CB 69.440 69.440 69.123 0.317 RESID 2 (T): H 8.150 8.150 8.055 0.095 RESID 3 (R): HA 4.310 4.310 4.594 -0.284 RESID 3 (R): CA 55.750 55.750 55.863 -0.113 RESID 3 (R): CB 30.620 30.620 28.979 1.641 RESID 4 (W): N 123.300 123.300 120.744 2.556 RESID 4 (W): HA 4.480 4.480 4.783 -0.303 RESID 4 (W): CA 57.560 57.560 56.974 0.586 RESID 4 (W): CB 29.490 29.490 31.190 -1.700 RESID 4 (W): H 8.108 8.108 7.712 0.396 RESID 5 (V): HA 4.570 4.570 4.489 0.081 RESID 5 (V): CB 30.840 30.840 32.806 -1.966 RESID 6 (P): HA 4.810 4.810 4.560 0.250 RESID 6 (P): CB 32.210 32.210 32.162 0.048 RESID 7 (T): HA 4.270 4.270 4.176 0.094 RESID 7 (T): CA 60.890 60.890 60.606 0.284 RESID 7 (T): CB 70.140 70.140 67.132 3.008 RESID 8 (K): HA 4.440 4.440 4.202 0.238 RESID 8 (K): CA 55.980 55.980 56.128 -0.148 RESID 8 (K): CB 35.050 35.050 33.012 2.038 RESID 10 (E): HA 4.580 4.580 4.394 0.186 RESID 10 (E): CA 55.570 55.570 54.968 0.602 RESID 10 (E): CB 30.780 30.780 31.719 -0.939 RESID 11 (E): N 122.500 122.500 120.395 2.105 RESID 11 (E): HA 4.340 4.340 4.441 -0.101 RESID 11 (E): CA 57.140 57.140 56.987 0.152 RESID 11 (E): CB 29.400 29.400 30.702 -1.302 RESID 11 (E): H 8.271 8.271 8.745 -0.474 RESID 12 (K): HA 4.380 4.380 4.396 -0.016 RESID 12 (K): CA 55.790 55.790 56.286 -0.496 RESID 12 (K): CB 33.600 33.600 34.880 -1.280 RESID 13 (Y): HA 5.560 5.560 4.553 1.007 RESID 13 (Y): CA 55.860 55.860 55.767 0.093 RESID 13 (Y): CB 42.440 42.440 39.616 2.824 RESID 14 (G): N 105.320 105.320 105.712 -0.392 RESID 14 (G): CA 45.240 45.240 43.962 1.278 RESID 14 (G): H 8.401 8.401 8.851 -0.450 RESID 15 (V): N 118.900 118.900 118.440 0.460 RESID 15 (V): HA 5.341 5.341 4.522 0.819 RESID 15 (V): CA 59.210 59.210 60.798 -1.588 RESID 15 (V): CB 35.740 35.740 34.502 1.238 RESID 15 (V): H 8.851 8.851 8.810 0.041 RESID 16 (A): N 129.460 129.460 128.227 1.233 RESID 16 (A): HA 5.000 5.000 5.277 -0.277 RESID 16 (A): CA 52.000 52.000 49.926 2.074 RESID 16 (A): CB 19.330 19.330 20.892 -1.562 RESID 16 (A): H 9.113 9.113 8.524 0.589 RESID 17 (F): N 124.070 124.070 120.473 3.597 RESID 17 (F): HA 4.801 4.801 4.873 -0.072 RESID 17 (F): CA 56.230 56.230 55.955 0.275 RESID 17 (F): CB 40.000 40.000 38.649 1.351 RESID 17 (F): H 8.787 8.787 7.660 1.127 RESID 18 (Y): N 118.210 118.210 123.365 -5.155 RESID 18 (Y): HA 4.483 4.483 4.351 0.132 RESID 18 (Y): CA 55.300 55.300 57.309 -2.009 RESID 18 (Y): CB 42.810 42.810 41.986 0.824 RESID 18 (Y): H 7.281 7.281 7.658 -0.377 RESID 19 (N): N 116.800 116.800 119.380 -2.580 RESID 19 (N): HA 4.710 4.710 4.838 -0.128 RESID 19 (N): CA 52.940 52.940 52.839 0.101 RESID 19 (N): CB 39.060 39.060 38.706 0.354 RESID 19 (N): H 8.134 8.134 8.359 -0.225 RESID 20 (Y): N 122.190 122.190 122.371 -0.181 RESID 20 (Y): HA 4.687 4.687 4.561 0.126 RESID 20 (Y): CA 57.720 57.720 58.059 -0.339 RESID 20 (Y): CB 42.250 42.250 40.124 2.126 RESID 20 (Y): H 8.993 8.993 7.948 1.045 RESID 21 (D): N 128.520 128.520 125.422 3.098 RESID 21 (D): HA 4.790 4.790 4.587 0.203 RESID 21 (D): CA 52.370 52.370 52.292 0.078 RESID 21 (D): CB 41.130 41.130 43.142 -2.012 RESID 21 (D): H 7.838 7.838 8.045 -0.207 RESID 22 (A): N 125.240 125.240 126.304 -1.064 RESID 22 (A): HA 4.051 4.051 3.982 0.069 RESID 22 (A): CA 52.940 52.940 52.913 0.027 RESID 22 (A): CB 20.450 20.450 19.491 0.959 RESID 22 (A): H 8.103 8.103 8.285 -0.182 RESID 23 (R): N 122.190 122.190 123.541 -1.351 RESID 23 (R): HA 4.346 4.346 4.180 0.166 RESID 23 (R): CA 55.490 55.490 56.982 -1.492 RESID 23 (R): CB 30.700 30.700 30.576 0.124 RESID 23 (R): H 8.887 8.887 8.630 0.257 RESID 24 (G): N 105.320 105.320 104.782 0.538 RESID 24 (G): CA 44.500 44.500 44.627 -0.127 RESID 24 (G): H 7.258 7.258 7.560 -0.302 RESID 25 (A): N 122.190 122.190 121.546 0.644 RESID 25 (A): HA 4.166 4.166 4.245 -0.079 RESID 25 (A): CA 54.440 54.440 54.081 0.359 RESID 25 (A): CB 18.770 18.770 19.018 -0.248 RESID 25 (A): H 8.627 8.627 8.468 0.159 RESID 26 (D): N 114.690 114.690 116.476 -1.786 RESID 26 (D): HA 4.700 4.700 4.488 0.212 RESID 26 (D): CA 53.870 53.870 55.993 -2.123 RESID 26 (D): CB 40.390 40.390 40.724 -0.334 RESID 26 (D): H 8.955 8.955 8.536 0.419 RESID 27 (E): N 118.910 118.910 116.565 2.345 RESID 27 (E): HA 5.202 5.202 4.722 0.480 RESID 27 (E): CA 54.930 54.930 55.337 -0.407 RESID 27 (E): CB 32.880 32.880 32.057 0.823 RESID 27 (E): H 7.537 7.537 7.520 0.017 RESID 28 (L): N 121.490 121.490 123.635 -2.145 RESID 28 (L): HA 4.756 4.756 4.739 0.017 RESID 28 (L): CA 53.120 53.120 53.874 -0.755 RESID 28 (L): CB 44.500 44.500 44.909 -0.409 RESID 28 (L): H 8.890 8.890 8.625 0.265 RESID 29 (S): N 115.870 115.870 119.557 -3.687 RESID 29 (S): HA 5.009 5.009 4.486 0.523 RESID 29 (S): CA 58.470 58.470 58.845 -0.375 RESID 29 (S): CB 63.690 63.690 63.726 -0.036 RESID 29 (S): H 7.948 7.948 8.368 -0.420 RESID 30 (L): N 121.260 121.260 126.073 -4.813 RESID 30 (L): HA 4.776 4.776 4.724 0.052 RESID 30 (L): CA 52.940 52.940 54.235 -1.295 RESID 30 (L): CB 46.370 46.370 45.371 0.999 RESID 30 (L): H 9.500 9.500 8.188 1.312 RESID 31 (Q): N 123.130 123.130 118.840 4.290 RESID 31 (Q): HA 5.065 5.065 5.254 -0.189 RESID 31 (Q): CA 52.940 52.940 53.908 -0.968 RESID 31 (Q): CB 31.190 31.190 32.996 -1.806 RESID 31 (Q): H 9.147 9.147 8.417 0.730 RESID 32 (I): N 120.790 120.790 120.884 -0.094 RESID 32 (I): HA 3.032 3.032 4.130 -1.098 RESID 32 (I): CA 64.250 64.250 63.118 1.132 RESID 32 (I): CB 37.940 37.940 37.900 0.040 RESID 32 (I): H 8.016 8.016 8.384 -0.368 RESID 33 (G): N 115.870 115.870 115.475 0.395 RESID 33 (G): CA 44.500 44.500 44.824 -0.324 RESID 33 (G): H 8.775 8.775 9.024 -0.249 RESID 34 (D): N 122.430 122.430 122.217 0.213 RESID 34 (D): HA 4.634 4.634 4.941 -0.307 RESID 34 (D): CA 55.860 55.860 53.888 1.972 RESID 34 (D): CB 41.310 41.310 42.204 -0.894 RESID 34 (D): H 8.686 8.686 7.702 0.984 RESID 35 (T): N 117.980 117.980 118.577 -0.597 RESID 35 (T): HA 5.154 5.154 4.859 0.295 RESID 35 (T): CA 61.450 61.450 61.925 -0.475 RESID 35 (T): CB 69.090 69.090 69.855 -0.765 RESID 35 (T): H 8.392 8.392 8.496 -0.104 RESID 36 (V): N 118.200 118.200 120.037 -1.837 RESID 36 (V): HA 5.152 5.152 4.718 0.434 RESID 36 (V): CA 57.910 57.910 59.609 -1.699 RESID 36 (V): CB 34.190 34.190 34.555 -0.365 RESID 36 (V): H 9.016 9.016 9.083 -0.067 RESID 37 (H): N 122.190 122.190 126.369 -4.179 RESID 37 (H): HA 4.811 4.811 4.896 -0.085 RESID 37 (H): CA 52.560 52.560 54.033 -1.473 RESID 37 (H): CB 31.260 31.260 30.252 1.008 RESID 37 (H): H 8.491 8.491 8.726 -0.235 RESID 38 (I): N 126.650 126.650 128.380 -1.730 RESID 38 (I): HA 3.750 3.750 3.980 -0.230 RESID 38 (I): CA 61.640 61.640 62.924 -1.284 RESID 38 (I): CB 38.880 38.880 37.304 1.576 RESID 38 (I): H 8.638 8.638 8.717 -0.079 RESID 39 (L): N 126.180 126.180 128.657 -2.477 RESID 39 (L): HA 4.380 4.380 4.666 -0.286 RESID 39 (L): CA 55.490 55.490 55.344 0.146 RESID 39 (L): CB 43.750 43.750 43.888 -0.138 RESID 39 (L): H 9.163 9.163 8.906 0.257 RESID 40 (E): N 115.160 115.160 116.589 -1.429 RESID 40 (E): HA 5.020 5.020 4.581 0.439 RESID 40 (E): CA 55.090 55.090 55.401 -0.311 RESID 40 (E): CB 35.730 35.730 34.219 1.511 RESID 40 (E): H 7.852 7.852 8.188 -0.336 RESID 41 (T): HA 4.270 4.270 4.453 -0.183 RESID 41 (T): CA 61.250 61.250 60.056 1.194 RESID 41 (T): CB 71.410 71.410 70.705 0.705 RESID 42 (Y): HA 4.550 4.550 4.285 0.265 RESID 43 (E): N 124.100 124.100 119.807 4.293 RESID 43 (E): HA 3.740 3.740 4.060 -0.320 RESID 43 (E): H 8.590 8.590 8.265 0.325 RESID 44 (G): N 110.789 110.789 109.910 0.879 RESID 44 (G): CA 45.440 45.440 44.992 0.448 RESID 44 (G): H 8.432 8.432 8.428 0.004 RESID 45 (W): HA 4.690 4.690 4.444 0.246 RESID 45 (W): CA 57.550 57.550 56.297 1.253 RESID 46 (Y): HA 5.600 5.600 4.544 1.056 RESID 46 (Y): CA 54.060 54.060 54.500 -0.440 RESID 46 (Y): CB 42.650 42.650 41.408 1.242 RESID 47 (R): N 118.100 118.100 122.694 -4.594 RESID 47 (R): HA 5.094 5.094 4.915 0.179 RESID 47 (R): CA 54.060 54.060 54.667 -0.607 RESID 47 (R): CB 33.250 33.250 33.239 0.011 RESID 47 (R): H 8.492 8.492 8.302 0.190 RESID 48 (G): N 114.000 114.000 113.494 0.506 RESID 48 (G): CA 46.560 46.560 44.978 1.582 RESID 48 (G): H 9.183 9.183 8.418 0.765 RESID 49 (Y): N 116.100 116.100 115.617 0.483 RESID 49 (Y): HA 5.373 5.373 5.316 0.057 RESID 49 (Y): CA 55.110 55.110 55.109 0.001 RESID 49 (Y): CB 40.750 40.750 40.617 0.133 RESID 49 (Y): H 8.194 8.194 8.141 0.053 RESID 50 (T): N 112.350 112.350 116.516 -4.166 RESID 50 (T): HA 5.105 5.105 4.578 0.527 RESID 50 (T): CA 59.770 59.770 61.739 -1.969 RESID 50 (T): CB 69.460 69.460 69.884 -0.424 RESID 50 (T): H 9.441 9.441 8.716 0.725 RESID 51 (L): N 121.260 121.260 122.228 -0.968 RESID 51 (L): HA 4.236 4.236 4.107 0.129 RESID 51 (L): CA 56.790 56.790 57.065 -0.275 RESID 51 (L): CB 40.000 40.000 41.136 -1.136 RESID 51 (L): H 8.310 8.310 8.692 -0.382 RESID 52 (R): N 116.570 116.570 118.346 -1.776 RESID 52 (R): HA 4.250 4.250 4.213 0.037 RESID 52 (R): CA 57.350 57.350 58.391 -1.041 RESID 52 (R): CB 30.510 30.510 30.730 -0.220 RESID 52 (R): H 8.047 8.047 8.258 -0.211 RESID 53 (K): N 122.660 122.660 119.084 3.576 RESID 53 (K): HA 4.616 4.616 4.569 0.047 RESID 53 (K): CA 54.620 54.620 55.239 -0.619 RESID 53 (K): CB 32.860 32.860 30.875 1.986 RESID 53 (K): H 7.649 7.649 8.117 -0.468 RESID 54 (K): N 125.010 125.010 120.608 4.402 RESID 54 (K): HA 4.090 4.090 4.180 -0.090 RESID 54 (K): CA 58.470 58.470 58.742 -0.272 RESID 54 (K): CB 32.130 32.130 32.576 -0.446 RESID 54 (K): H 8.496 8.496 8.147 0.349 RESID 55 (S): N 110.240 110.240 113.675 -3.435 RESID 55 (S): HA 4.122 4.122 4.274 -0.152 RESID 55 (S): CA 58.960 58.960 59.725 -0.765 RESID 55 (S): CB 63.310 63.310 63.469 -0.159 RESID 55 (S): H 7.857 7.857 8.270 -0.413 RESID 56 (K): N 124.070 124.070 121.807 2.263 RESID 56 (K): HA 4.668 4.668 4.271 0.397 RESID 56 (K): CA 54.810 54.810 56.101 -1.291 RESID 56 (K): CB 33.250 33.250 32.374 0.876 RESID 56 (K): H 7.473 7.473 8.148 -0.675 RESID 57 (K): N 125.940 125.940 124.764 1.176 RESID 57 (K): HA 5.341 5.341 4.591 0.750 RESID 57 (K): CA 54.620 54.620 54.998 -0.378 RESID 57 (K): CB 34.240 34.240 35.308 -1.068 RESID 57 (K): H 8.474 8.474 8.323 0.151 RESID 58 (G): N 109.540 109.540 109.559 -0.019 RESID 58 (G): CA 45.620 45.620 44.876 0.744 RESID 58 (G): H 9.075 9.075 8.541 0.534 RESID 59 (I): N 113.900 113.900 115.469 -1.569 RESID 59 (I): HA 6.000 6.000 5.044 0.956 RESID 59 (I): CA 59.590 59.590 59.063 0.527 RESID 59 (I): CB 41.140 41.140 41.242 -0.102 RESID 59 (I): H 8.628 8.628 8.186 0.442 RESID 60 (F): N 117.040 117.040 117.087 -0.047 RESID 60 (F): HA 5.120 5.120 5.405 -0.285 RESID 60 (F): CA 54.060 54.060 55.075 -1.015 RESID 60 (F): CB 37.190 37.190 40.073 -2.883 RESID 60 (F): H 8.724 8.724 8.758 -0.034 RESID 61 (P): HA 3.480 3.480 4.499 -1.019 RESID 61 (P): CA 62.200 62.200 62.144 0.056 RESID 61 (P): CB 31.190 31.190 32.491 -1.301 RESID 62 (A): N 124.770 124.770 125.132 -0.362 RESID 62 (A): HA 3.710 3.710 3.919 -0.209 RESID 62 (A): CA 54.370 54.370 54.334 0.036 RESID 62 (A): CB 17.650 17.650 17.885 -0.235 RESID 62 (A): H 7.898 7.898 8.252 -0.354 RESID 63 (S): N 109.700 109.700 115.712 -6.012 RESID 63 (S): HA 4.200 4.200 4.175 0.025 RESID 63 (S): CA 59.400 59.400 61.197 -1.797 RESID 63 (S): CB 62.380 62.380 62.889 -0.509 RESID 63 (S): H 8.030 8.030 8.512 -0.482 RESID 64 (Y): N 120.300 120.300 112.197 8.103 RESID 64 (Y): HA 4.250 4.250 4.471 -0.221 RESID 64 (Y): CA 57.720 57.720 54.875 2.845 RESID 64 (Y): CB 37.560 37.560 37.228 0.332 RESID 64 (Y): H 7.128 7.128 6.917 0.211 RESID 65 (I): N 118.000 118.000 121.519 -3.519 RESID 65 (I): HA 4.810 4.810 4.816 -0.006 RESID 65 (I): CA 56.980 56.980 59.047 -2.067 RESID 65 (I): CB 39.630 39.630 38.916 0.714 RESID 65 (I): H 7.671 7.671 7.372 0.299 RESID 66 (H): N 124.300 124.300 127.052 -2.752 RESID 66 (H): HA 5.130 5.130 4.912 0.218 RESID 66 (H): CA 53.060 53.060 54.469 -1.409 RESID 66 (H): CB 30.510 30.510 33.767 -3.257 RESID 66 (H): H 9.159 9.159 8.847 0.312 RESID 67 (L): N 127.580 127.580 127.127 0.453 RESID 67 (L): HA 4.570 4.570 4.424 0.146 RESID 67 (L): CA 55.300 55.300 54.178 1.122 RESID 67 (L): CB 42.060 42.060 40.659 1.401 RESID 67 (L): H 8.992 8.992 8.492 0.500 RESID 68 (K): N 121.900 121.900 125.119 -3.219 RESID 68 (K): HA 4.490 4.490 4.506 -0.016 RESID 68 (K): CA 55.110 55.110 54.719 0.391 RESID 68 (K): CB 34.610 34.610 33.402 1.208 RESID 68 (K): H 8.499 8.499 8.175 0.324 RESID 69 (E): N 122.190 122.190 119.620 2.570 RESID 69 (E): HA 4.280 4.280 4.695 -0.415 RESID 69 (E): CA 56.610 56.610 55.285 1.325 RESID 69 (E): CB 30.330 30.330 30.813 -0.483 RESID 69 (E): H 8.569 8.569 8.570 -0.001 RESID 70 (A): N 123.370 123.370 128.446 -5.076 RESID 70 (A): HA 4.200 4.200 4.115 0.085 RESID 70 (A): CA 51.810 51.810 52.352 -0.542 RESID 70 (A): CB 19.700 19.700 18.685 1.015 RESID 70 (A): H 8.181 8.181 8.810 -0.629 RESID 71 (I): N 120.080 120.080 124.986 -4.906 RESID 71 (I): HA 4.070 4.070 3.956 0.114 RESID 71 (I): CA 60.330 60.330 61.792 -1.462 RESID 71 (I): CB 38.690 38.690 38.212 0.478 RESID 71 (I): H 7.776 7.776 7.851 -0.075 RESID 72 (V): N 124.540 124.540 129.041 -4.501 RESID 72 (V): HA 4.070 4.070 4.286 -0.216 RESID 72 (V): CA 61.640 61.640 61.831 -0.191 RESID 72 (V): CB 32.690 32.690 33.710 -1.020 RESID 72 (V): H 8.089 8.089 8.317 -0.228 RESID 73 (E): N 125.940 125.940 125.103 0.837 RESID 73 (E): HA 4.280 4.280 4.635 -0.355 RESID 73 (E): CA 56.610 56.610 56.212 0.398 RESID 73 (E): CB 30.710 30.710 30.255 0.455 RESID 73 (E): H 8.464 8.464 8.773 -0.309 N HA C CA CB H RESID 3 (R): ----- -0.284 ----- -0.113 1.641 ----- RESID 4 (W): 2.556 -0.303 ----- 0.586 -1.700 0.396 RESID 5 (V): ----- 0.081 ----- ----- -1.966 ----- RESID 6 (P): ----- 0.250 ----- ----- 0.048 ----- RESID 7 (T): ----- 0.094 ----- 0.284 3.008 ----- RESID 8 (K): ----- 0.238 ----- -0.148 2.038 ----- RESID 10 (E): ----- 0.186 ----- 0.602 -0.939 ----- RESID 11 (E): 2.105 -0.101 ----- 0.152 -1.302 -0.474 RESID 12 (K): ----- -0.016 ----- -0.496 -1.280 ----- RESID 13 (Y): ----- 1.007 ----- 0.093 2.824 ----- RESID 14 (G): -0.392 ----- ----- 1.278 ----- -0.450 RESID 15 (V): 0.460 0.819 ----- -1.588 1.238 0.041 RESID 16 (A): 1.233 -0.277 ----- 2.074 -1.562 0.589 RESID 17 (F): 3.597 -0.072 ----- 0.275 1.351 1.127 RESID 18 (Y): -5.155 0.132 ----- -2.009 0.824 -0.377 RESID 19 (N): -2.580 -0.128 ----- 0.101 0.354 -0.225 RESID 20 (Y): -0.181 0.126 ----- -0.339 2.126 1.045 RESID 21 (D): 3.098 0.203 ----- 0.078 -2.012 -0.207 RESID 22 (A): -1.064 0.069 ----- 0.027 0.959 -0.182 RESID 23 (R): -1.351 0.166 ----- -1.492 0.124 0.257 RESID 24 (G): 0.538 ----- ----- -0.127 ----- -0.302 RESID 25 (A): 0.644 -0.079 ----- 0.359 -0.248 0.159 RESID 26 (D): -1.786 0.212 ----- -2.123 -0.334 0.419 RESID 27 (E): 2.345 0.480 ----- -0.407 0.823 0.017 RESID 28 (L): -2.145 0.017 ----- -0.755 -0.409 0.265 RESID 29 (S): -3.687 0.523 ----- -0.375 -0.036 -0.420 RESID 30 (L): -4.813 0.052 ----- -1.295 0.999 1.312 RESID 31 (Q): 4.290 -0.189 ----- -0.968 -1.806 0.730 RESID 32 (I): -0.094 -1.098 ----- 1.132 0.040 -0.368 RESID 33 (G): 0.395 ----- ----- -0.324 ----- -0.249 RESID 34 (D): 0.213 -0.307 ----- 1.972 -0.894 0.984 RESID 35 (T): -0.597 0.295 ----- -0.475 -0.765 -0.104 RESID 36 (V): -1.837 0.434 ----- -1.699 -0.365 -0.067 RESID 37 (H): -4.179 -0.085 ----- -1.473 1.008 -0.235 RESID 38 (I): -1.730 -0.230 ----- -1.284 1.576 -0.079 RESID 39 (L): -2.477 -0.286 ----- 0.146 -0.138 0.257 RESID 40 (E): -1.429 0.439 ----- -0.311 1.511 -0.336 RESID 41 (T): ----- -0.183 ----- 1.194 0.705 ----- RESID 42 (Y): ----- 0.265 ----- ----- ----- ----- RESID 43 (E): 4.293 -0.320 ----- ----- ----- 0.325 RESID 44 (G): 0.879 ----- ----- 0.448 ----- 0.004 RESID 45 (W): ----- 0.246 ----- 1.253 ----- ----- RESID 46 (Y): ----- 1.056 ----- -0.440 1.242 ----- RESID 47 (R): -4.594 0.179 ----- -0.607 0.011 0.190 RESID 48 (G): 0.506 ----- ----- 1.582 ----- 0.765 RESID 49 (Y): 0.483 0.057 ----- 0.001 0.133 0.053 RESID 50 (T): -4.166 0.527 ----- -1.969 -0.424 0.725 RESID 51 (L): -0.968 0.129 ----- -0.275 -1.136 -0.382 RESID 52 (R): -1.776 0.037 ----- -1.041 -0.220 -0.211 RESID 53 (K): 3.576 0.047 ----- -0.619 1.986 -0.468 RESID 54 (K): 4.402 -0.090 ----- -0.272 -0.446 0.349 RESID 55 (S): -3.435 -0.152 ----- -0.765 -0.159 -0.413 RESID 56 (K): 2.263 0.397 ----- -1.291 0.876 -0.675 RESID 57 (K): 1.176 0.750 ----- -0.378 -1.068 0.151 RESID 58 (G): -0.019 ----- ----- 0.744 ----- 0.534 RESID 59 (I): -1.569 0.956 ----- 0.527 -0.102 0.442 RESID 60 (F): -0.047 -0.285 ----- -1.015 -2.883 -0.034 RESID 61 (P): ----- -1.019 ----- 0.056 -1.301 ----- RESID 62 (A): -0.362 -0.209 ----- 0.036 -0.235 -0.354 RESID 63 (S): -6.012 0.025 ----- -1.797 -0.509 -0.482 RESID 64 (Y): 8.103 -0.221 ----- 2.845 0.332 0.211 RESID 65 (I): -3.519 -0.006 ----- -2.067 0.714 0.299 RESID 66 (H): -2.752 0.218 ----- -1.409 -3.257 0.312 RESID 67 (L): 0.453 0.146 ----- 1.122 1.401 0.500 RESID 68 (K): -3.219 -0.016 ----- 0.391 1.208 0.324 RESID 69 (E): 2.570 -0.415 ----- 1.325 -0.483 -0.001 RESID 70 (A): -5.076 0.085 ----- -0.542 1.015 -0.629 RESID 71 (I): -4.906 0.114 ----- -1.462 0.478 -0.075 RESID 72 (V): -4.501 -0.216 ----- -0.191 -1.020 -0.228 RESID 73 (E): 0.837 -0.355 ----- 0.398 0.455 -0.309 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 58 Average Difference: 0.511 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 77 Average Difference: -0.035 +/- 0.423 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: 1.066 ppm Count: 67 Average Difference: 0.185 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 62 Average Difference: -0.070 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 58 Average Difference: -0.078 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 111.800 4.600 RESID 2 (T): HA 4.120 4.120 4.063 0.057 RESID 2 (T): CA 62.100 62.100 63.270 -1.170 RESID 2 (T): CB 69.440 69.440 68.072 1.368 RESID 2 (T): H 8.150 8.150 8.399 -0.249 RESID 3 (R): HA 4.310 4.310 4.406 -0.096 RESID 3 (R): CA 55.750 55.750 55.382 0.368 RESID 3 (R): CB 30.620 30.620 31.491 -0.870 RESID 4 (W): N 123.300 123.300 121.009 2.291 RESID 4 (W): HA 4.480 4.480 4.603 -0.123 RESID 4 (W): CA 57.560 57.560 57.230 0.330 RESID 4 (W): CB 29.490 29.490 29.984 -0.494 RESID 4 (W): H 8.108 8.108 8.651 -0.543 RESID 5 (V): HA 4.570 4.570 4.297 0.273 RESID 5 (V): CB 30.840 30.840 32.028 -1.188 RESID 6 (P): HA 4.810 4.810 4.512 0.298 RESID 6 (P): CB 32.210 32.210 32.619 -0.409 RESID 7 (T): HA 4.270 4.270 3.968 0.302 RESID 7 (T): CA 60.890 60.890 64.460 -3.570 RESID 7 (T): CB 70.140 70.140 68.828 1.312 RESID 8 (K): HA 4.440 4.440 4.342 0.098 RESID 8 (K): CA 55.980 55.980 55.645 0.335 RESID 8 (K): CB 35.050 35.050 34.206 0.843 RESID 10 (E): HA 4.580 4.580 4.421 0.159 RESID 10 (E): CA 55.570 55.570 56.051 -0.481 RESID 10 (E): CB 30.780 30.780 31.045 -0.265 RESID 11 (E): N 122.500 122.500 123.843 -1.343 RESID 11 (E): HA 4.340 4.340 4.595 -0.255 RESID 11 (E): CA 57.140 57.140 56.478 0.662 RESID 11 (E): CB 29.400 29.400 29.887 -0.487 RESID 11 (E): H 8.271 8.271 8.784 -0.513 RESID 12 (K): HA 4.380 4.380 4.449 -0.069 RESID 12 (K): CA 55.790 55.790 55.244 0.546 RESID 12 (K): CB 33.600 33.600 35.425 -1.825 RESID 13 (Y): HA 5.560 5.560 4.735 0.825 RESID 13 (Y): CA 55.860 55.860 56.090 -0.230 RESID 13 (Y): CB 42.440 42.440 39.971 2.469 RESID 14 (G): N 105.320 105.320 106.899 -1.579 RESID 14 (G): CA 45.240 45.240 44.297 0.943 RESID 14 (G): H 8.401 8.401 9.080 -0.679 RESID 15 (V): N 118.900 118.900 118.260 0.640 RESID 15 (V): HA 5.341 5.341 4.710 0.631 RESID 15 (V): CA 59.210 59.210 60.949 -1.739 RESID 15 (V): CB 35.740 35.740 36.761 -1.021 RESID 15 (V): H 8.851 8.851 8.834 0.017 RESID 16 (A): N 129.460 129.460 125.396 4.064 RESID 16 (A): HA 5.000 5.000 5.417 -0.417 RESID 16 (A): CA 52.000 52.000 50.491 1.509 RESID 16 (A): CB 19.330 19.330 21.052 -1.722 RESID 16 (A): H 9.113 9.113 8.548 0.565 RESID 17 (F): N 124.070 124.070 120.700 3.370 RESID 17 (F): HA 4.801 4.801 4.902 -0.101 RESID 17 (F): CA 56.230 56.230 55.664 0.566 RESID 17 (F): CB 40.000 40.000 38.751 1.249 RESID 17 (F): H 8.787 8.787 8.274 0.513 RESID 18 (Y): N 118.210 118.210 123.744 -5.534 RESID 18 (Y): HA 4.483 4.483 4.262 0.221 RESID 18 (Y): CA 55.300 55.300 57.152 -1.852 RESID 18 (Y): CB 42.810 42.810 41.838 0.972 RESID 18 (Y): H 7.281 7.281 7.615 -0.334 RESID 19 (N): N 116.800 116.800 119.326 -2.526 RESID 19 (N): HA 4.710 4.710 4.842 -0.132 RESID 19 (N): CA 52.940 52.940 52.892 0.048 RESID 19 (N): CB 39.060 39.060 38.697 0.363 RESID 19 (N): H 8.134 8.134 8.146 -0.012 RESID 20 (Y): N 122.190 122.190 123.141 -0.951 RESID 20 (Y): HA 4.687 4.687 4.712 -0.025 RESID 20 (Y): CA 57.720 57.720 57.007 0.713 RESID 20 (Y): CB 42.250 42.250 40.841 1.409 RESID 20 (Y): H 8.993 8.993 8.086 0.907 RESID 21 (D): N 128.520 128.520 124.881 3.639 RESID 21 (D): HA 4.790 4.790 4.622 0.168 RESID 21 (D): CA 52.370 52.370 51.967 0.404 RESID 21 (D): CB 41.130 41.130 44.552 -3.422 RESID 21 (D): H 7.838 7.838 8.313 -0.475 RESID 22 (A): N 125.240 125.240 123.013 2.227 RESID 22 (A): HA 4.051 4.051 4.178 -0.127 RESID 22 (A): CA 52.940 52.940 51.750 1.190 RESID 22 (A): CB 20.450 20.450 19.821 0.629 RESID 22 (A): H 8.103 8.103 8.120 -0.017 RESID 23 (R): N 122.190 122.190 123.767 -1.577 RESID 23 (R): HA 4.346 4.346 4.410 -0.064 RESID 23 (R): CA 55.490 55.490 55.271 0.219 RESID 23 (R): CB 30.700 30.700 30.192 0.508 RESID 23 (R): H 8.887 8.887 8.625 0.262 RESID 24 (G): N 105.320 105.320 105.557 -0.237 RESID 24 (G): CA 44.500 44.500 44.564 -0.064 RESID 24 (G): H 7.258 7.258 7.290 -0.032 RESID 25 (A): N 122.190 122.190 121.069 1.121 RESID 25 (A): HA 4.166 4.166 4.087 0.079 RESID 25 (A): CA 54.440 54.440 54.305 0.135 RESID 25 (A): CB 18.770 18.770 19.151 -0.381 RESID 25 (A): H 8.627 8.627 8.336 0.291 RESID 26 (D): N 114.690 114.690 117.267 -2.577 RESID 26 (D): HA 4.700 4.700 4.344 0.356 RESID 26 (D): CA 53.870 53.870 56.540 -2.670 RESID 26 (D): CB 40.390 40.390 41.094 -0.704 RESID 26 (D): H 8.955 8.955 8.593 0.362 RESID 27 (E): N 118.910 118.910 116.667 2.243 RESID 27 (E): HA 5.202 5.202 4.614 0.588 RESID 27 (E): CA 54.930 54.930 55.101 -0.171 RESID 27 (E): CB 32.880 32.880 32.297 0.583 RESID 27 (E): H 7.537 7.537 7.709 -0.172 RESID 28 (L): N 121.490 121.490 119.735 1.755 RESID 28 (L): HA 4.756 4.756 4.706 0.050 RESID 28 (L): CA 53.120 53.120 53.851 -0.731 RESID 28 (L): CB 44.500 44.500 45.623 -1.123 RESID 28 (L): H 8.890 8.890 8.588 0.302 RESID 29 (S): N 115.870 115.870 119.098 -3.228 RESID 29 (S): HA 5.009 5.009 4.395 0.614 RESID 29 (S): CA 58.470 58.470 58.374 0.096 RESID 29 (S): CB 63.690 63.690 63.089 0.601 RESID 29 (S): H 7.948 7.948 8.348 -0.400 RESID 30 (L): N 121.260 121.260 127.262 -6.002 RESID 30 (L): HA 4.776 4.776 4.673 0.103 RESID 30 (L): CA 52.940 52.940 54.259 -1.319 RESID 30 (L): CB 46.370 46.370 44.321 2.049 RESID 30 (L): H 9.500 9.500 8.244 1.256 RESID 31 (Q): N 123.130 123.130 119.444 3.686 RESID 31 (Q): HA 5.065 5.065 5.167 -0.102 RESID 31 (Q): CA 52.940 52.940 53.448 -0.508 RESID 31 (Q): CB 31.190 31.190 33.105 -1.915 RESID 31 (Q): H 9.147 9.147 8.520 0.627 RESID 32 (I): N 120.790 120.790 120.563 0.227 RESID 32 (I): HA 3.032 3.032 4.029 -0.997 RESID 32 (I): CA 64.250 64.250 63.453 0.797 RESID 32 (I): CB 37.940 37.940 37.732 0.208 RESID 32 (I): H 8.016 8.016 8.380 -0.364 RESID 33 (G): N 115.870 115.870 115.728 0.142 RESID 33 (G): CA 44.500 44.500 44.831 -0.331 RESID 33 (G): H 8.775 8.775 9.057 -0.282 RESID 34 (D): N 122.430 122.430 122.562 -0.132 RESID 34 (D): HA 4.634 4.634 4.977 -0.343 RESID 34 (D): CA 55.860 55.860 53.831 2.029 RESID 34 (D): CB 41.310 41.310 42.301 -0.991 RESID 34 (D): H 8.686 8.686 7.821 0.865 RESID 35 (T): N 117.980 117.980 117.906 0.074 RESID 35 (T): HA 5.154 5.154 4.767 0.387 RESID 35 (T): CA 61.450 61.450 62.581 -1.131 RESID 35 (T): CB 69.090 69.090 69.730 -0.640 RESID 35 (T): H 8.392 8.392 8.490 -0.098 RESID 36 (V): N 118.200 118.200 116.791 1.409 RESID 36 (V): HA 5.152 5.152 4.602 0.550 RESID 36 (V): CA 57.910 57.910 60.013 -2.103 RESID 36 (V): CB 34.190 34.190 35.234 -1.044 RESID 36 (V): H 9.016 9.016 8.745 0.271 RESID 37 (H): N 122.190 122.190 125.897 -3.707 RESID 37 (H): HA 4.811 4.811 4.981 -0.170 RESID 37 (H): CA 52.560 52.560 54.453 -1.893 RESID 37 (H): CB 31.260 31.260 30.947 0.313 RESID 37 (H): H 8.491 8.491 8.092 0.399 RESID 38 (I): N 126.650 126.650 127.239 -0.589 RESID 38 (I): HA 3.750 3.750 4.107 -0.357 RESID 38 (I): CA 61.640 61.640 62.655 -1.015 RESID 38 (I): CB 38.880 38.880 37.964 0.916 RESID 38 (I): H 8.638 8.638 8.543 0.095 RESID 39 (L): N 126.180 126.180 123.896 2.284 RESID 39 (L): HA 4.380 4.380 4.695 -0.315 RESID 39 (L): CA 55.490 55.490 55.381 0.109 RESID 39 (L): CB 43.750 43.750 43.286 0.464 RESID 39 (L): H 9.163 9.163 8.895 0.268 RESID 40 (E): N 115.160 115.160 117.479 -2.319 RESID 40 (E): HA 5.020 5.020 4.540 0.480 RESID 40 (E): CA 55.090 55.090 54.969 0.121 RESID 40 (E): CB 35.730 35.730 33.661 2.069 RESID 40 (E): H 7.852 7.852 7.670 0.182 RESID 41 (T): HA 4.270 4.270 4.484 -0.214 RESID 41 (T): CA 61.250 61.250 60.695 0.555 RESID 41 (T): CB 71.410 71.410 70.041 1.369 RESID 42 (Y): HA 4.550 4.550 4.363 0.187 RESID 43 (E): N 124.100 124.100 118.575 5.525 RESID 43 (E): HA 3.740 3.740 4.521 -0.781 RESID 43 (E): H 8.590 8.590 8.287 0.303 RESID 44 (G): N 110.789 110.789 110.347 0.442 RESID 44 (G): CA 45.440 45.440 45.319 0.121 RESID 44 (G): H 8.432 8.432 8.809 -0.377 RESID 45 (W): HA 4.690 4.690 4.609 0.081 RESID 45 (W): CA 57.550 57.550 55.916 1.634 RESID 46 (Y): HA 5.600 5.600 4.744 0.856 RESID 46 (Y): CA 54.060 54.060 54.992 -0.932 RESID 46 (Y): CB 42.650 42.650 40.989 1.661 RESID 47 (R): N 118.100 118.100 119.405 -1.305 RESID 47 (R): HA 5.094 5.094 5.048 0.046 RESID 47 (R): CA 54.060 54.060 54.047 0.013 RESID 47 (R): CB 33.250 33.250 34.626 -1.376 RESID 47 (R): H 8.492 8.492 8.160 0.332 RESID 48 (G): N 114.000 114.000 109.726 4.274 RESID 48 (G): CA 46.560 46.560 46.102 0.458 RESID 48 (G): H 9.183 9.183 8.891 0.292 RESID 49 (Y): N 116.100 116.100 115.119 0.981 RESID 49 (Y): HA 5.373 5.373 5.158 0.215 RESID 49 (Y): CA 55.110 55.110 56.206 -1.095 RESID 49 (Y): CB 40.750 40.750 40.577 0.173 RESID 49 (Y): H 8.194 8.194 8.068 0.126 RESID 50 (T): N 112.350 112.350 114.575 -2.225 RESID 50 (T): HA 5.105 5.105 4.606 0.499 RESID 50 (T): CA 59.770 59.770 61.496 -1.726 RESID 50 (T): CB 69.460 69.460 69.958 -0.498 RESID 50 (T): H 9.441 9.441 8.699 0.742 RESID 51 (L): N 121.260 121.260 123.226 -1.966 RESID 51 (L): HA 4.236 4.236 4.069 0.167 RESID 51 (L): CA 56.790 56.790 58.191 -1.401 RESID 51 (L): CB 40.000 40.000 41.712 -1.712 RESID 51 (L): H 8.310 8.310 8.265 0.045 RESID 52 (R): N 116.570 116.570 117.297 -0.727 RESID 52 (R): HA 4.250 4.250 4.207 0.043 RESID 52 (R): CA 57.350 57.350 57.958 -0.608 RESID 52 (R): CB 30.510 30.510 30.524 -0.014 RESID 52 (R): H 8.047 8.047 8.288 -0.241 RESID 53 (K): N 122.660 122.660 119.143 3.517 RESID 53 (K): HA 4.616 4.616 4.524 0.092 RESID 53 (K): CA 54.620 54.620 55.354 -0.734 RESID 53 (K): CB 32.860 32.860 32.651 0.209 RESID 53 (K): H 7.649 7.649 7.551 0.098 RESID 54 (K): N 125.010 125.010 119.070 5.940 RESID 54 (K): HA 4.090 4.090 4.136 -0.046 RESID 54 (K): CA 58.470 58.470 58.559 -0.090 RESID 54 (K): CB 32.130 32.130 32.131 -0.001 RESID 54 (K): H 8.496 8.496 8.385 0.111 RESID 55 (S): N 110.240 110.240 114.237 -3.997 RESID 55 (S): HA 4.122 4.122 4.128 -0.006 RESID 55 (S): CA 58.960 58.960 60.092 -1.131 RESID 55 (S): CB 63.310 63.310 63.336 -0.026 RESID 55 (S): H 7.857 7.857 8.187 -0.330 RESID 56 (K): N 124.070 124.070 121.056 3.014 RESID 56 (K): HA 4.668 4.668 4.294 0.374 RESID 56 (K): CA 54.810 54.810 56.326 -1.516 RESID 56 (K): CB 33.250 33.250 33.022 0.228 RESID 56 (K): H 7.473 7.473 8.057 -0.584 RESID 57 (K): N 125.940 125.940 122.073 3.867 RESID 57 (K): HA 5.341 5.341 5.012 0.329 RESID 57 (K): CA 54.620 54.620 54.401 0.219 RESID 57 (K): CB 34.240 34.240 36.209 -1.969 RESID 57 (K): H 8.474 8.474 8.103 0.371 RESID 58 (G): N 109.540 109.540 105.737 3.803 RESID 58 (G): CA 45.620 45.620 45.562 0.058 RESID 58 (G): H 9.075 9.075 8.458 0.617 RESID 59 (I): N 113.900 113.900 115.962 -2.062 RESID 59 (I): HA 6.000 6.000 5.067 0.933 RESID 59 (I): CA 59.590 59.590 58.536 1.054 RESID 59 (I): CB 41.140 41.140 40.766 0.374 RESID 59 (I): H 8.628 8.628 7.795 0.833 RESID 60 (F): N 117.040 117.040 116.837 0.203 RESID 60 (F): HA 5.120 5.120 5.525 -0.405 RESID 60 (F): CA 54.060 54.060 54.694 -0.634 RESID 60 (F): CB 37.190 37.190 40.256 -3.066 RESID 60 (F): H 8.724 8.724 8.594 0.130 RESID 61 (P): HA 3.480 3.480 4.718 -1.238 RESID 61 (P): CA 62.200 62.200 62.275 -0.075 RESID 61 (P): CB 31.190 31.190 32.776 -1.585 RESID 62 (A): N 124.770 124.770 127.242 -2.472 RESID 62 (A): HA 3.710 3.710 3.992 -0.282 RESID 62 (A): CA 54.370 54.370 53.854 0.516 RESID 62 (A): CB 17.650 17.650 18.201 -0.551 RESID 62 (A): H 7.898 7.898 8.343 -0.445 RESID 63 (S): N 109.700 109.700 114.415 -4.715 RESID 63 (S): HA 4.200 4.200 4.139 0.061 RESID 63 (S): CA 59.400 59.400 60.298 -0.898 RESID 63 (S): CB 62.380 62.380 62.933 -0.553 RESID 63 (S): H 8.030 8.030 8.331 -0.301 RESID 64 (Y): N 120.300 120.300 111.652 8.648 RESID 64 (Y): HA 4.250 4.250 4.576 -0.326 RESID 64 (Y): CA 57.720 57.720 54.357 3.363 RESID 64 (Y): CB 37.560 37.560 37.205 0.355 RESID 64 (Y): H 7.128 7.128 6.940 0.188 RESID 65 (I): N 118.000 118.000 121.822 -3.822 RESID 65 (I): HA 4.810 4.810 4.859 -0.049 RESID 65 (I): CA 56.980 56.980 59.624 -2.644 RESID 65 (I): CB 39.630 39.630 38.484 1.146 RESID 65 (I): H 7.671 7.671 7.453 0.218 RESID 66 (H): N 124.300 124.300 127.588 -3.288 RESID 66 (H): HA 5.130 5.130 4.941 0.189 RESID 66 (H): CA 53.060 53.060 54.903 -1.843 RESID 66 (H): CB 30.510 30.510 32.686 -2.176 RESID 66 (H): H 9.159 9.159 9.165 -0.006 RESID 67 (L): N 127.580 127.580 128.115 -0.535 RESID 67 (L): HA 4.570 4.570 4.310 0.260 RESID 67 (L): CA 55.300 55.300 56.218 -0.918 RESID 67 (L): CB 42.060 42.060 42.263 -0.202 RESID 67 (L): H 8.992 8.992 8.599 0.393 RESID 68 (K): N 121.900 121.900 122.005 -0.105 RESID 68 (K): HA 4.490 4.490 4.686 -0.196 RESID 68 (K): CA 55.110 55.110 54.540 0.570 RESID 68 (K): CB 34.610 34.610 34.759 -0.149 RESID 68 (K): H 8.499 8.499 8.195 0.304 RESID 69 (E): N 122.190 122.190 120.590 1.600 RESID 69 (E): HA 4.280 4.280 4.461 -0.181 RESID 69 (E): CA 56.610 56.610 55.043 1.567 RESID 69 (E): CB 30.330 30.330 31.197 -0.867 RESID 69 (E): H 8.569 8.569 8.674 -0.105 RESID 70 (A): N 123.370 123.370 128.429 -5.059 RESID 70 (A): HA 4.200 4.200 4.079 0.121 RESID 70 (A): CA 51.810 51.810 52.420 -0.610 RESID 70 (A): CB 19.700 19.700 18.589 1.111 RESID 70 (A): H 8.181 8.181 8.386 -0.205 RESID 71 (I): N 120.080 120.080 124.489 -4.409 RESID 71 (I): HA 4.070 4.070 4.149 -0.079 RESID 71 (I): CA 60.330 60.330 61.205 -0.875 RESID 71 (I): CB 38.690 38.690 38.869 -0.179 RESID 71 (I): H 7.776 7.776 8.037 -0.261 RESID 72 (V): N 124.540 124.540 123.225 1.315 RESID 72 (V): HA 4.070 4.070 4.312 -0.242 RESID 72 (V): CA 61.640 61.640 61.707 -0.067 RESID 72 (V): CB 32.690 32.690 32.092 0.598 RESID 72 (V): H 8.089 8.089 8.110 -0.021 RESID 73 (E): N 125.940 125.940 126.509 -0.569 RESID 73 (E): HA 4.280 4.280 4.374 -0.094 RESID 73 (E): CA 56.610 56.610 56.469 0.141 RESID 73 (E): CB 30.710 30.710 30.348 0.362 RESID 73 (E): H 8.464 8.464 8.770 -0.306 N HA C CA CB H RESID 3 (R): ----- -0.096 ----- 0.368 -0.870 ----- RESID 4 (W): 2.291 -0.123 ----- 0.330 -0.494 -0.543 RESID 5 (V): ----- 0.273 ----- ----- -1.188 ----- RESID 6 (P): ----- 0.298 ----- ----- -0.409 ----- RESID 7 (T): ----- 0.302 ----- -3.570 1.312 ----- RESID 8 (K): ----- 0.098 ----- 0.335 0.843 ----- RESID 10 (E): ----- 0.159 ----- -0.481 -0.265 ----- RESID 11 (E): -1.343 -0.255 ----- 0.662 -0.487 -0.513 RESID 12 (K): ----- -0.069 ----- 0.546 -1.825 ----- RESID 13 (Y): ----- 0.825 ----- -0.230 2.469 ----- RESID 14 (G): -1.579 ----- ----- 0.943 ----- -0.679 RESID 15 (V): 0.640 0.631 ----- -1.739 -1.021 0.017 RESID 16 (A): 4.064 -0.417 ----- 1.509 -1.722 0.565 RESID 17 (F): 3.370 -0.101 ----- 0.566 1.249 0.513 RESID 18 (Y): -5.534 0.221 ----- -1.852 0.972 -0.334 RESID 19 (N): -2.526 -0.132 ----- 0.048 0.363 -0.012 RESID 20 (Y): -0.951 -0.025 ----- 0.713 1.409 0.907 RESID 21 (D): 3.639 0.168 ----- 0.404 -3.422 -0.475 RESID 22 (A): 2.227 -0.127 ----- 1.190 0.629 -0.017 RESID 23 (R): -1.577 -0.064 ----- 0.219 0.508 0.262 RESID 24 (G): -0.237 ----- ----- -0.064 ----- -0.032 RESID 25 (A): 1.121 0.079 ----- 0.135 -0.381 0.291 RESID 26 (D): -2.577 0.356 ----- -2.670 -0.704 0.362 RESID 27 (E): 2.243 0.588 ----- -0.171 0.583 -0.172 RESID 28 (L): 1.755 0.050 ----- -0.731 -1.123 0.302 RESID 29 (S): -3.228 0.614 ----- 0.096 0.601 -0.400 RESID 30 (L): -6.002 0.103 ----- -1.319 2.049 1.256 RESID 31 (Q): 3.686 -0.102 ----- -0.508 -1.915 0.627 RESID 32 (I): 0.227 -0.997 ----- 0.797 0.208 -0.364 RESID 33 (G): 0.142 ----- ----- -0.331 ----- -0.282 RESID 34 (D): -0.132 -0.343 ----- 2.029 -0.991 0.865 RESID 35 (T): 0.074 0.387 ----- -1.131 -0.640 -0.098 RESID 36 (V): 1.409 0.550 ----- -2.103 -1.044 0.271 RESID 37 (H): -3.707 -0.170 ----- -1.893 0.313 0.399 RESID 38 (I): -0.589 -0.357 ----- -1.015 0.916 0.095 RESID 39 (L): 2.284 -0.315 ----- 0.109 0.464 0.268 RESID 40 (E): -2.319 0.480 ----- 0.121 2.069 0.182 RESID 41 (T): ----- -0.214 ----- 0.555 1.369 ----- RESID 42 (Y): ----- 0.187 ----- ----- ----- ----- RESID 43 (E): 5.525 -0.781 ----- ----- ----- 0.303 RESID 44 (G): 0.442 ----- ----- 0.121 ----- -0.377 RESID 45 (W): ----- 0.081 ----- 1.634 ----- ----- RESID 46 (Y): ----- 0.856 ----- -0.932 1.661 ----- RESID 47 (R): -1.305 0.046 ----- 0.013 -1.376 0.332 RESID 48 (G): 4.274 ----- ----- 0.458 ----- 0.292 RESID 49 (Y): 0.981 0.215 ----- -1.095 0.173 0.126 RESID 50 (T): -2.225 0.499 ----- -1.726 -0.498 0.742 RESID 51 (L): -1.966 0.167 ----- -1.401 -1.712 0.045 RESID 52 (R): -0.727 0.043 ----- -0.608 -0.014 -0.241 RESID 53 (K): 3.517 0.092 ----- -0.734 0.209 0.098 RESID 54 (K): 5.940 -0.046 ----- -0.090 -0.001 0.111 RESID 55 (S): -3.997 -0.006 ----- -1.131 -0.026 -0.330 RESID 56 (K): 3.014 0.374 ----- -1.516 0.228 -0.584 RESID 57 (K): 3.867 0.329 ----- 0.219 -1.969 0.371 RESID 58 (G): 3.803 ----- ----- 0.058 ----- 0.617 RESID 59 (I): -2.062 0.933 ----- 1.054 0.374 0.833 RESID 60 (F): 0.203 -0.405 ----- -0.634 -3.066 0.130 RESID 61 (P): ----- -1.238 ----- -0.075 -1.585 ----- RESID 62 (A): -2.472 -0.282 ----- 0.516 -0.551 -0.445 RESID 63 (S): -4.715 0.061 ----- -0.898 -0.553 -0.301 RESID 64 (Y): 8.648 -0.326 ----- 3.363 0.355 0.188 RESID 65 (I): -3.822 -0.049 ----- -2.644 1.146 0.218 RESID 66 (H): -3.288 0.189 ----- -1.843 -2.176 -0.006 RESID 67 (L): -0.535 0.260 ----- -0.918 -0.202 0.393 RESID 68 (K): -0.105 -0.196 ----- 0.570 -0.149 0.304 RESID 69 (E): 1.600 -0.181 ----- 1.567 -0.867 -0.105 RESID 70 (A): -5.059 0.121 ----- -0.610 1.111 -0.205 RESID 71 (I): -4.409 -0.079 ----- -0.875 -0.179 -0.261 RESID 72 (V): 1.315 -0.242 ----- -0.067 0.598 -0.021 RESID 73 (E): -0.569 -0.094 ----- 0.141 0.362 -0.306 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 58 Average Difference: -0.127 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 77 Average Difference: -0.032 +/- 0.414 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: 1.199 ppm Count: 67 Average Difference: 0.259 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 62 Average Difference: 0.121 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 58 Average Difference: -0.085 +/- 0.416 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.992 0.408 RESID 2 (T): HA 4.120 4.120 4.533 -0.413 RESID 2 (T): CA 62.100 62.100 61.613 0.487 RESID 2 (T): CB 69.440 69.440 68.852 0.588 RESID 2 (T): H 8.150 8.150 8.334 -0.184 RESID 3 (R): HA 4.310 4.310 4.703 -0.393 RESID 3 (R): CA 55.750 55.750 55.235 0.515 RESID 3 (R): CB 30.620 30.620 31.381 -0.761 RESID 4 (W): N 123.300 123.300 123.825 -0.525 RESID 4 (W): HA 4.480 4.480 4.982 -0.502 RESID 4 (W): CA 57.560 57.560 56.450 1.110 RESID 4 (W): CB 29.490 29.490 30.447 -0.957 RESID 4 (W): H 8.108 8.108 8.731 -0.623 RESID 5 (V): HA 4.570 4.570 4.469 0.101 RESID 5 (V): CB 30.840 30.840 32.733 -1.893 RESID 6 (P): HA 4.810 4.810 4.324 0.486 RESID 6 (P): CB 32.210 32.210 32.314 -0.104 RESID 7 (T): HA 4.270 4.270 4.007 0.263 RESID 7 (T): CA 60.890 60.890 62.679 -1.789 RESID 7 (T): CB 70.140 70.140 68.781 1.359 RESID 8 (K): HA 4.440 4.440 4.244 0.196 RESID 8 (K): CA 55.980 55.980 56.209 -0.229 RESID 8 (K): CB 35.050 35.050 31.713 3.337 RESID 10 (E): HA 4.580 4.580 4.489 0.091 RESID 10 (E): CA 55.570 55.570 56.466 -0.896 RESID 10 (E): CB 30.780 30.780 31.746 -0.966 RESID 11 (E): N 122.500 122.500 122.803 -0.303 RESID 11 (E): HA 4.340 4.340 4.451 -0.111 RESID 11 (E): CA 57.140 57.140 56.451 0.689 RESID 11 (E): CB 29.400 29.400 30.258 -0.858 RESID 11 (E): H 8.271 8.271 8.761 -0.490 RESID 12 (K): HA 4.380 4.380 4.021 0.359 RESID 12 (K): CA 55.790 55.790 55.780 0.010 RESID 12 (K): CB 33.600 33.600 32.946 0.654 RESID 13 (Y): HA 5.560 5.560 4.648 0.912 RESID 13 (Y): CA 55.860 55.860 55.275 0.585 RESID 13 (Y): CB 42.440 42.440 39.484 2.956 RESID 14 (G): N 105.320 105.320 106.153 -0.833 RESID 14 (G): CA 45.240 45.240 43.425 1.815 RESID 14 (G): H 8.401 8.401 8.982 -0.581 RESID 15 (V): N 118.900 118.900 117.944 0.956 RESID 15 (V): HA 5.341 5.341 4.696 0.645 RESID 15 (V): CA 59.210 59.210 60.419 -1.209 RESID 15 (V): CB 35.740 35.740 35.471 0.269 RESID 15 (V): H 8.851 8.851 8.743 0.108 RESID 16 (A): N 129.460 129.460 126.564 2.896 RESID 16 (A): HA 5.000 5.000 5.121 -0.121 RESID 16 (A): CA 52.000 52.000 50.183 1.817 RESID 16 (A): CB 19.330 19.330 21.117 -1.787 RESID 16 (A): H 9.113 9.113 8.466 0.647 RESID 17 (F): N 124.070 124.070 120.442 3.628 RESID 17 (F): HA 4.801 4.801 4.912 -0.111 RESID 17 (F): CA 56.230 56.230 56.093 0.137 RESID 17 (F): CB 40.000 40.000 38.615 1.385 RESID 17 (F): H 8.787 8.787 7.668 1.119 RESID 18 (Y): N 118.210 118.210 123.767 -5.557 RESID 18 (Y): HA 4.483 4.483 4.432 0.051 RESID 18 (Y): CA 55.300 55.300 57.429 -2.129 RESID 18 (Y): CB 42.810 42.810 42.508 0.302 RESID 18 (Y): H 7.281 7.281 7.672 -0.391 RESID 19 (N): N 116.800 116.800 118.904 -2.104 RESID 19 (N): HA 4.710 4.710 4.846 -0.136 RESID 19 (N): CA 52.940 52.940 52.651 0.289 RESID 19 (N): CB 39.060 39.060 38.797 0.263 RESID 19 (N): H 8.134 8.134 8.499 -0.365 RESID 20 (Y): N 122.190 122.190 122.726 -0.536 RESID 20 (Y): HA 4.687 4.687 4.444 0.243 RESID 20 (Y): CA 57.720 57.720 59.098 -1.378 RESID 20 (Y): CB 42.250 42.250 39.983 2.267 RESID 20 (Y): H 8.993 8.993 7.863 1.130 RESID 21 (D): N 128.520 128.520 126.377 2.143 RESID 21 (D): HA 4.790 4.790 4.868 -0.078 RESID 21 (D): CA 52.370 52.370 52.691 -0.321 RESID 21 (D): CB 41.130 41.130 41.835 -0.705 RESID 21 (D): H 7.838 7.838 8.290 -0.452 RESID 22 (A): N 125.240 125.240 125.925 -0.685 RESID 22 (A): HA 4.051 4.051 4.603 -0.552 RESID 22 (A): CA 52.940 52.940 53.132 -0.192 RESID 22 (A): CB 20.450 20.450 20.061 0.389 RESID 22 (A): H 8.103 8.103 8.761 -0.658 RESID 23 (R): N 122.190 122.190 122.278 -0.088 RESID 23 (R): HA 4.346 4.346 4.522 -0.176 RESID 23 (R): CA 55.490 55.490 55.642 -0.152 RESID 23 (R): CB 30.700 30.700 30.221 0.479 RESID 23 (R): H 8.887 8.887 8.614 0.273 RESID 24 (G): N 105.320 105.320 106.592 -1.272 RESID 24 (G): CA 44.500 44.500 45.409 -0.909 RESID 24 (G): H 7.258 7.258 7.542 -0.284 RESID 25 (A): N 122.190 122.190 121.408 0.782 RESID 25 (A): HA 4.166 4.166 4.323 -0.157 RESID 25 (A): CA 54.440 54.440 53.847 0.593 RESID 25 (A): CB 18.770 18.770 19.418 -0.648 RESID 25 (A): H 8.627 8.627 8.347 0.280 RESID 26 (D): N 114.690 114.690 116.283 -1.593 RESID 26 (D): HA 4.700 4.700 4.395 0.305 RESID 26 (D): CA 53.870 53.870 56.184 -2.314 RESID 26 (D): CB 40.390 40.390 40.767 -0.377 RESID 26 (D): H 8.955 8.955 8.648 0.307 RESID 27 (E): N 118.910 118.910 116.102 2.808 RESID 27 (E): HA 5.202 5.202 4.575 0.627 RESID 27 (E): CA 54.930 54.930 55.558 -0.628 RESID 27 (E): CB 32.880 32.880 33.160 -0.280 RESID 27 (E): H 7.537 7.537 7.463 0.074 RESID 28 (L): N 121.490 121.490 121.175 0.315 RESID 28 (L): HA 4.756 4.756 4.771 -0.015 RESID 28 (L): CA 53.120 53.120 53.748 -0.628 RESID 28 (L): CB 44.500 44.500 44.852 -0.352 RESID 28 (L): H 8.890 8.890 8.551 0.339 RESID 29 (S): N 115.870 115.870 119.555 -3.685 RESID 29 (S): HA 5.009 5.009 4.706 0.303 RESID 29 (S): CA 58.470 58.470 58.692 -0.222 RESID 29 (S): CB 63.690 63.690 63.809 -0.119 RESID 29 (S): H 7.948 7.948 8.489 -0.541 RESID 30 (L): N 121.260 121.260 125.563 -4.303 RESID 30 (L): HA 4.776 4.776 4.720 0.056 RESID 30 (L): CA 52.940 52.940 54.056 -1.116 RESID 30 (L): CB 46.370 46.370 44.920 1.450 RESID 30 (L): H 9.500 9.500 8.129 1.371 RESID 31 (Q): N 123.130 123.130 119.639 3.491 RESID 31 (Q): HA 5.065 5.065 5.120 -0.055 RESID 31 (Q): CA 52.940 52.940 53.570 -0.630 RESID 31 (Q): CB 31.190 31.190 32.649 -1.459 RESID 31 (Q): H 9.147 9.147 8.479 0.667 RESID 32 (I): N 120.790 120.790 120.699 0.091 RESID 32 (I): HA 3.032 3.032 4.236 -1.204 RESID 32 (I): CA 64.250 64.250 62.680 1.570 RESID 32 (I): CB 37.940 37.940 38.131 -0.191 RESID 32 (I): H 8.016 8.016 8.146 -0.130 RESID 33 (G): N 115.870 115.870 114.552 1.318 RESID 33 (G): CA 44.500 44.500 44.745 -0.245 RESID 33 (G): H 8.775 8.775 8.844 -0.069 RESID 34 (D): N 122.430 122.430 122.013 0.417 RESID 34 (D): HA 4.634 4.634 4.933 -0.299 RESID 34 (D): CA 55.860 55.860 54.041 1.819 RESID 34 (D): CB 41.310 41.310 42.493 -1.183 RESID 34 (D): H 8.686 8.686 7.762 0.924 RESID 35 (T): N 117.980 117.980 116.576 1.404 RESID 35 (T): HA 5.154 5.154 4.966 0.188 RESID 35 (T): CA 61.450 61.450 61.491 -0.041 RESID 35 (T): CB 69.090 69.090 70.093 -1.003 RESID 35 (T): H 8.392 8.392 8.390 0.002 RESID 36 (V): N 118.200 118.200 116.403 1.797 RESID 36 (V): HA 5.152 5.152 4.566 0.586 RESID 36 (V): CA 57.910 57.910 60.179 -2.269 RESID 36 (V): CB 34.190 34.190 35.031 -0.841 RESID 36 (V): H 9.016 9.016 9.077 -0.061 RESID 37 (H): N 122.190 122.190 125.896 -3.706 RESID 37 (H): HA 4.811 4.811 4.887 -0.076 RESID 37 (H): CA 52.560 52.560 53.723 -1.163 RESID 37 (H): CB 31.260 31.260 30.708 0.552 RESID 37 (H): H 8.491 8.491 8.306 0.185 RESID 38 (I): N 126.650 126.650 127.702 -1.052 RESID 38 (I): HA 3.750 3.750 4.158 -0.408 RESID 38 (I): CA 61.640 61.640 62.497 -0.857 RESID 38 (I): CB 38.880 38.880 38.337 0.543 RESID 38 (I): H 8.638 8.638 8.906 -0.268 RESID 39 (L): N 126.180 126.180 124.217 1.963 RESID 39 (L): HA 4.380 4.380 4.803 -0.423 RESID 39 (L): CA 55.490 55.490 54.969 0.521 RESID 39 (L): CB 43.750 43.750 43.470 0.280 RESID 39 (L): H 9.163 9.163 9.033 0.130 RESID 40 (E): N 115.160 115.160 117.715 -2.555 RESID 40 (E): HA 5.020 5.020 4.561 0.459 RESID 40 (E): CA 55.090 55.090 55.354 -0.264 RESID 40 (E): CB 35.730 35.730 33.539 2.191 RESID 40 (E): H 7.852 7.852 7.668 0.184 RESID 41 (T): HA 4.270 4.270 4.590 -0.320 RESID 41 (T): CA 61.250 61.250 60.628 0.622 RESID 41 (T): CB 71.410 71.410 70.237 1.173 RESID 42 (Y): HA 4.550 4.550 4.219 0.331 RESID 43 (E): N 124.100 124.100 119.562 4.538 RESID 43 (E): HA 3.740 3.740 4.190 -0.450 RESID 43 (E): H 8.590 8.590 8.526 0.064 RESID 44 (G): N 110.789 110.789 111.500 -0.711 RESID 44 (G): CA 45.440 45.440 44.964 0.476 RESID 44 (G): H 8.432 8.432 8.486 -0.054 RESID 45 (W): HA 4.690 4.690 4.623 0.067 RESID 45 (W): CA 57.550 57.550 56.405 1.145 RESID 46 (Y): HA 5.600 5.600 4.722 0.878 RESID 46 (Y): CA 54.060 54.060 54.930 -0.870 RESID 46 (Y): CB 42.650 42.650 40.850 1.800 RESID 47 (R): N 118.100 118.100 120.497 -2.397 RESID 47 (R): HA 5.094 5.094 5.020 0.074 RESID 47 (R): CA 54.060 54.060 54.069 -0.009 RESID 47 (R): CB 33.250 33.250 34.278 -1.028 RESID 47 (R): H 8.492 8.492 8.195 0.297 RESID 48 (G): N 114.000 114.000 110.566 3.434 RESID 48 (G): CA 46.560 46.560 45.863 0.697 RESID 48 (G): H 9.183 9.183 8.887 0.296 RESID 49 (Y): N 116.100 116.100 115.209 0.891 RESID 49 (Y): HA 5.373 5.373 5.286 0.087 RESID 49 (Y): CA 55.110 55.110 55.507 -0.397 RESID 49 (Y): CB 40.750 40.750 40.258 0.492 RESID 49 (Y): H 8.194 8.194 7.962 0.232 RESID 50 (T): N 112.350 112.350 115.886 -3.536 RESID 50 (T): HA 5.105 5.105 4.474 0.631 RESID 50 (T): CA 59.770 59.770 61.745 -1.975 RESID 50 (T): CB 69.460 69.460 69.831 -0.371 RESID 50 (T): H 9.441 9.441 8.575 0.866 RESID 51 (L): N 121.260 121.260 120.463 0.797 RESID 51 (L): HA 4.236 4.236 4.143 0.093 RESID 51 (L): CA 56.790 56.790 56.602 0.188 RESID 51 (L): CB 40.000 40.000 41.158 -1.158 RESID 51 (L): H 8.310 8.310 8.202 0.108 RESID 52 (R): N 116.570 116.570 118.207 -1.637 RESID 52 (R): HA 4.250 4.250 4.134 0.116 RESID 52 (R): CA 57.350 57.350 58.477 -1.127 RESID 52 (R): CB 30.510 30.510 30.735 -0.225 RESID 52 (R): H 8.047 8.047 8.245 -0.198 RESID 53 (K): N 122.660 122.660 117.675 4.985 RESID 53 (K): HA 4.616 4.616 4.519 0.097 RESID 53 (K): CA 54.620 54.620 55.677 -1.057 RESID 53 (K): CB 32.860 32.860 32.350 0.510 RESID 53 (K): H 7.649 7.649 7.897 -0.248 RESID 54 (K): N 125.010 125.010 120.985 4.025 RESID 54 (K): HA 4.090 4.090 4.180 -0.090 RESID 54 (K): CA 58.470 58.470 58.724 -0.254 RESID 54 (K): CB 32.130 32.130 32.576 -0.446 RESID 54 (K): H 8.496 8.496 8.593 -0.097 RESID 55 (S): N 110.240 110.240 113.282 -3.042 RESID 55 (S): HA 4.122 4.122 4.169 -0.047 RESID 55 (S): CA 58.960 58.960 59.415 -0.455 RESID 55 (S): CB 63.310 63.310 63.308 0.002 RESID 55 (S): H 7.857 7.857 8.179 -0.322 RESID 56 (K): N 124.070 124.070 122.051 2.019 RESID 56 (K): HA 4.668 4.668 4.329 0.339 RESID 56 (K): CA 54.810 54.810 56.162 -1.352 RESID 56 (K): CB 33.250 33.250 33.347 -0.097 RESID 56 (K): H 7.473 7.473 7.838 -0.365 RESID 57 (K): N 125.940 125.940 121.794 4.146 RESID 57 (K): HA 5.341 5.341 4.992 0.349 RESID 57 (K): CA 54.620 54.620 54.680 -0.060 RESID 57 (K): CB 34.240 34.240 36.756 -2.516 RESID 57 (K): H 8.474 8.474 8.242 0.232 RESID 58 (G): N 109.540 109.540 107.778 1.762 RESID 58 (G): CA 45.620 45.620 45.148 0.472 RESID 58 (G): H 9.075 9.075 8.631 0.444 RESID 59 (I): N 113.900 113.900 115.639 -1.739 RESID 59 (I): HA 6.000 6.000 4.992 1.008 RESID 59 (I): CA 59.590 59.590 58.338 1.252 RESID 59 (I): CB 41.140 41.140 40.620 0.520 RESID 59 (I): H 8.628 8.628 8.154 0.474 RESID 60 (F): N 117.040 117.040 117.235 -0.195 RESID 60 (F): HA 5.120 5.120 5.322 -0.202 RESID 60 (F): CA 54.060 54.060 54.792 -0.732 RESID 60 (F): CB 37.190 37.190 39.340 -2.150 RESID 60 (F): H 8.724 8.724 8.366 0.358 RESID 61 (P): HA 3.480 3.480 4.734 -1.254 RESID 61 (P): CA 62.200 62.200 62.169 0.031 RESID 61 (P): CB 31.190 31.190 32.589 -1.399 RESID 62 (A): N 124.770 124.770 126.473 -1.703 RESID 62 (A): HA 3.710 3.710 3.961 -0.251 RESID 62 (A): CA 54.370 54.370 54.425 -0.055 RESID 62 (A): CB 17.650 17.650 17.991 -0.341 RESID 62 (A): H 7.898 7.898 8.293 -0.395 RESID 63 (S): N 109.700 109.700 115.194 -5.494 RESID 63 (S): HA 4.200 4.200 4.264 -0.064 RESID 63 (S): CA 59.400 59.400 60.748 -1.348 RESID 63 (S): CB 62.380 62.380 63.063 -0.683 RESID 63 (S): H 8.030 8.030 8.605 -0.575 RESID 64 (Y): N 120.300 120.300 113.109 7.191 RESID 64 (Y): HA 4.250 4.250 4.604 -0.354 RESID 64 (Y): CA 57.720 57.720 55.251 2.469 RESID 64 (Y): CB 37.560 37.560 37.206 0.354 RESID 64 (Y): H 7.128 7.128 7.057 0.071 RESID 65 (I): N 118.000 118.000 120.881 -2.881 RESID 65 (I): HA 4.810 4.810 4.943 -0.133 RESID 65 (I): CA 56.980 56.980 59.197 -2.217 RESID 65 (I): CB 39.630 39.630 40.321 -0.691 RESID 65 (I): H 7.671 7.671 7.543 0.128 RESID 66 (H): N 124.300 124.300 126.679 -2.379 RESID 66 (H): HA 5.130 5.130 4.977 0.153 RESID 66 (H): CA 53.060 53.060 54.371 -1.311 RESID 66 (H): CB 30.510 30.510 33.233 -2.723 RESID 66 (H): H 9.159 9.159 8.654 0.505 RESID 67 (L): N 127.580 127.580 128.604 -1.024 RESID 67 (L): HA 4.570 4.570 4.431 0.139 RESID 67 (L): CA 55.300 55.300 55.941 -0.640 RESID 67 (L): CB 42.060 42.060 42.458 -0.398 RESID 67 (L): H 8.992 8.992 8.879 0.114 RESID 68 (K): N 121.900 121.900 124.304 -2.404 RESID 68 (K): HA 4.490 4.490 4.665 -0.175 RESID 68 (K): CA 55.110 55.110 54.267 0.842 RESID 68 (K): CB 34.610 34.610 33.810 0.800 RESID 68 (K): H 8.499 8.499 8.348 0.151 RESID 69 (E): N 122.190 122.190 119.799 2.391 RESID 69 (E): HA 4.280 4.280 4.385 -0.105 RESID 69 (E): CA 56.610 56.610 55.879 0.731 RESID 69 (E): CB 30.330 30.330 30.311 0.020 RESID 69 (E): H 8.569 8.569 8.397 0.172 RESID 70 (A): N 123.370 123.370 121.287 2.083 RESID 70 (A): HA 4.200 4.200 4.548 -0.348 RESID 70 (A): CA 51.810 51.810 50.934 0.876 RESID 70 (A): CB 19.700 19.700 20.167 -0.467 RESID 70 (A): H 8.181 8.181 8.058 0.123 RESID 71 (I): N 120.080 120.080 118.337 1.743 RESID 71 (I): HA 4.070 4.070 4.544 -0.474 RESID 71 (I): CA 60.330 60.330 60.524 -0.194 RESID 71 (I): CB 38.690 38.690 36.586 2.104 RESID 71 (I): H 7.776 7.776 8.345 -0.569 RESID 72 (V): N 124.540 124.540 123.347 1.193 RESID 72 (V): HA 4.070 4.070 4.411 -0.341 RESID 72 (V): CA 61.640 61.640 61.849 -0.209 RESID 72 (V): CB 32.690 32.690 31.753 0.936 RESID 72 (V): H 8.089 8.089 8.257 -0.168 RESID 73 (E): N 125.940 125.940 127.121 -1.181 RESID 73 (E): HA 4.280 4.280 4.603 -0.323 RESID 73 (E): CA 56.610 56.610 55.921 0.689 RESID 73 (E): CB 30.710 30.710 31.211 -0.501 RESID 73 (E): H 8.464 8.464 8.579 -0.116 N HA C CA CB H RESID 3 (R): ----- -0.393 ----- 0.515 -0.761 ----- RESID 4 (W): -0.525 -0.502 ----- 1.110 -0.957 -0.623 RESID 5 (V): ----- 0.101 ----- ----- -1.893 ----- RESID 6 (P): ----- 0.486 ----- ----- -0.104 ----- RESID 7 (T): ----- 0.263 ----- -1.789 1.359 ----- RESID 8 (K): ----- 0.196 ----- -0.229 3.337 ----- RESID 10 (E): ----- 0.091 ----- -0.896 -0.966 ----- RESID 11 (E): -0.303 -0.111 ----- 0.689 -0.858 -0.490 RESID 12 (K): ----- 0.359 ----- 0.010 0.654 ----- RESID 13 (Y): ----- 0.912 ----- 0.585 2.956 ----- RESID 14 (G): -0.833 ----- ----- 1.815 ----- -0.581 RESID 15 (V): 0.956 0.645 ----- -1.209 0.269 0.108 RESID 16 (A): 2.896 -0.121 ----- 1.817 -1.787 0.647 RESID 17 (F): 3.628 -0.111 ----- 0.137 1.385 1.119 RESID 18 (Y): -5.557 0.051 ----- -2.129 0.302 -0.391 RESID 19 (N): -2.104 -0.136 ----- 0.289 0.263 -0.365 RESID 20 (Y): -0.536 0.243 ----- -1.378 2.267 1.130 RESID 21 (D): 2.143 -0.078 ----- -0.321 -0.705 -0.452 RESID 22 (A): -0.685 -0.552 ----- -0.192 0.389 -0.658 RESID 23 (R): -0.088 -0.176 ----- -0.152 0.479 0.273 RESID 24 (G): -1.272 ----- ----- -0.909 ----- -0.284 RESID 25 (A): 0.782 -0.157 ----- 0.593 -0.648 0.280 RESID 26 (D): -1.593 0.305 ----- -2.314 -0.377 0.307 RESID 27 (E): 2.808 0.627 ----- -0.628 -0.280 0.074 RESID 28 (L): 0.315 -0.015 ----- -0.628 -0.352 0.339 RESID 29 (S): -3.685 0.303 ----- -0.222 -0.119 -0.541 RESID 30 (L): -4.303 0.056 ----- -1.116 1.450 1.371 RESID 31 (Q): 3.491 -0.055 ----- -0.630 -1.459 0.667 RESID 32 (I): 0.091 -1.204 ----- 1.570 -0.191 -0.130 RESID 33 (G): 1.318 ----- ----- -0.245 ----- -0.069 RESID 34 (D): 0.417 -0.299 ----- 1.819 -1.183 0.924 RESID 35 (T): 1.404 0.188 ----- -0.041 -1.003 0.002 RESID 36 (V): 1.797 0.586 ----- -2.269 -0.841 -0.061 RESID 37 (H): -3.706 -0.076 ----- -1.163 0.552 0.185 RESID 38 (I): -1.052 -0.408 ----- -0.857 0.543 -0.268 RESID 39 (L): 1.963 -0.423 ----- 0.521 0.280 0.130 RESID 40 (E): -2.555 0.459 ----- -0.264 2.191 0.184 RESID 41 (T): ----- -0.320 ----- 0.622 1.173 ----- RESID 42 (Y): ----- 0.331 ----- ----- ----- ----- RESID 43 (E): 4.538 -0.450 ----- ----- ----- 0.064 RESID 44 (G): -0.711 ----- ----- 0.476 ----- -0.054 RESID 45 (W): ----- 0.067 ----- 1.145 ----- ----- RESID 46 (Y): ----- 0.878 ----- -0.870 1.800 ----- RESID 47 (R): -2.397 0.074 ----- -0.009 -1.028 0.297 RESID 48 (G): 3.434 ----- ----- 0.697 ----- 0.296 RESID 49 (Y): 0.891 0.087 ----- -0.397 0.492 0.232 RESID 50 (T): -3.536 0.631 ----- -1.975 -0.371 0.866 RESID 51 (L): 0.797 0.093 ----- 0.188 -1.158 0.108 RESID 52 (R): -1.637 0.116 ----- -1.127 -0.225 -0.198 RESID 53 (K): 4.985 0.097 ----- -1.057 0.510 -0.248 RESID 54 (K): 4.025 -0.090 ----- -0.254 -0.446 -0.097 RESID 55 (S): -3.042 -0.047 ----- -0.455 0.002 -0.322 RESID 56 (K): 2.019 0.339 ----- -1.352 -0.097 -0.365 RESID 57 (K): 4.146 0.349 ----- -0.060 -2.516 0.232 RESID 58 (G): 1.762 ----- ----- 0.472 ----- 0.444 RESID 59 (I): -1.739 1.008 ----- 1.252 0.520 0.474 RESID 60 (F): -0.195 -0.202 ----- -0.732 -2.150 0.358 RESID 61 (P): ----- -1.254 ----- 0.031 -1.399 ----- RESID 62 (A): -1.703 -0.251 ----- -0.055 -0.341 -0.395 RESID 63 (S): -5.494 -0.064 ----- -1.348 -0.683 -0.575 RESID 64 (Y): 7.191 -0.354 ----- 2.469 0.354 0.071 RESID 65 (I): -2.881 -0.133 ----- -2.217 -0.691 0.128 RESID 66 (H): -2.379 0.153 ----- -1.311 -2.723 0.505 RESID 67 (L): -1.024 0.139 ----- -0.640 -0.398 0.114 RESID 68 (K): -2.404 -0.175 ----- 0.842 0.800 0.151 RESID 69 (E): 2.391 -0.105 ----- 0.731 0.020 0.172 RESID 70 (A): 2.083 -0.348 ----- 0.876 -0.467 0.123 RESID 71 (I): 1.743 -0.474 ----- -0.194 2.104 -0.569 RESID 72 (V): 1.193 -0.341 ----- -0.209 0.936 -0.168 RESID 73 (E): -1.181 -0.323 ----- 0.689 -0.501 -0.116 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 58 Average Difference: -0.112 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 77 Average Difference: 0.008 +/- 0.433 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: 67 Average Difference: 0.170 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 62 Average Difference: 0.028 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 58 Average Difference: -0.072 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.612 0.788 RESID 2 (T): HA 4.120 4.120 4.637 -0.517 RESID 2 (T): CA 62.100 62.100 61.766 0.334 RESID 2 (T): CB 69.440 69.440 69.730 -0.290 RESID 2 (T): H 8.150 8.150 8.349 -0.199 RESID 3 (R): HA 4.310 4.310 4.499 -0.189 RESID 3 (R): CA 55.750 55.750 55.547 0.203 RESID 3 (R): CB 30.620 30.620 31.314 -0.694 RESID 4 (W): N 123.300 123.300 121.881 1.419 RESID 4 (W): HA 4.480 4.480 4.501 -0.021 RESID 4 (W): CA 57.560 57.560 57.207 0.353 RESID 4 (W): CB 29.490 29.490 29.349 0.141 RESID 4 (W): H 8.108 8.108 8.456 -0.348 RESID 5 (V): HA 4.570 4.570 4.133 0.437 RESID 5 (V): CB 30.840 30.840 31.649 -0.809 RESID 6 (P): HA 4.810 4.810 5.041 -0.231 RESID 6 (P): CB 32.210 32.210 33.285 -1.075 RESID 7 (T): HA 4.270 4.270 4.499 -0.229 RESID 7 (T): CA 60.890 60.890 61.407 -0.517 RESID 7 (T): CB 70.140 70.140 68.511 1.629 RESID 8 (K): HA 4.440 4.440 4.410 0.030 RESID 8 (K): CA 55.980 55.980 55.401 0.579 RESID 8 (K): CB 35.050 35.050 33.828 1.222 RESID 10 (E): HA 4.580 4.580 4.329 0.251 RESID 10 (E): CA 55.570 55.570 56.222 -0.652 RESID 10 (E): CB 30.780 30.780 30.433 0.347 RESID 11 (E): N 122.500 122.500 118.392 4.108 RESID 11 (E): HA 4.340 4.340 4.031 0.309 RESID 11 (E): CA 57.140 57.140 57.465 -0.325 RESID 11 (E): CB 29.400 29.400 29.013 0.387 RESID 11 (E): H 8.271 8.271 8.582 -0.311 RESID 12 (K): HA 4.380 4.380 4.209 0.171 RESID 12 (K): CA 55.790 55.790 55.156 0.634 RESID 12 (K): CB 33.600 33.600 35.219 -1.619 RESID 13 (Y): HA 5.560 5.560 4.756 0.804 RESID 13 (Y): CA 55.860 55.860 54.612 1.248 RESID 13 (Y): CB 42.440 42.440 39.738 2.702 RESID 14 (G): N 105.320 105.320 105.353 -0.033 RESID 14 (G): CA 45.240 45.240 44.159 1.081 RESID 14 (G): H 8.401 8.401 8.374 0.027 RESID 15 (V): N 118.900 118.900 118.726 0.174 RESID 15 (V): HA 5.341 5.341 4.618 0.723 RESID 15 (V): CA 59.210 59.210 60.974 -1.764 RESID 15 (V): CB 35.740 35.740 34.078 1.662 RESID 15 (V): H 8.851 8.851 8.817 0.034 RESID 16 (A): N 129.460 129.460 127.169 2.291 RESID 16 (A): HA 5.000 5.000 4.747 0.253 RESID 16 (A): CA 52.000 52.000 50.231 1.769 RESID 16 (A): CB 19.330 19.330 20.720 -1.390 RESID 16 (A): H 9.113 9.113 8.579 0.534 RESID 17 (F): N 124.070 124.070 122.068 2.002 RESID 17 (F): HA 4.801 4.801 4.993 -0.192 RESID 17 (F): CA 56.230 56.230 56.085 0.145 RESID 17 (F): CB 40.000 40.000 38.153 1.847 RESID 17 (F): H 8.787 8.787 7.400 1.387 RESID 18 (Y): N 118.210 118.210 124.390 -6.180 RESID 18 (Y): HA 4.483 4.483 4.481 0.002 RESID 18 (Y): CA 55.300 55.300 57.904 -2.604 RESID 18 (Y): CB 42.810 42.810 42.988 -0.178 RESID 18 (Y): H 7.281 7.281 7.603 -0.322 RESID 19 (N): N 116.800 116.800 120.984 -4.184 RESID 19 (N): HA 4.710 4.710 4.812 -0.102 RESID 19 (N): CA 52.940 52.940 52.708 0.232 RESID 19 (N): CB 39.060 39.060 38.434 0.625 RESID 19 (N): H 8.134 8.134 7.786 0.348 RESID 20 (Y): N 122.190 122.190 122.932 -0.742 RESID 20 (Y): HA 4.687 4.687 4.631 0.056 RESID 20 (Y): CA 57.720 57.720 58.577 -0.857 RESID 20 (Y): CB 42.250 42.250 40.164 2.086 RESID 20 (Y): H 8.993 8.993 8.094 0.899 RESID 21 (D): N 128.520 128.520 127.856 0.664 RESID 21 (D): HA 4.790 4.790 4.866 -0.076 RESID 21 (D): CA 52.370 52.370 52.768 -0.398 RESID 21 (D): CB 41.130 41.130 42.560 -1.430 RESID 21 (D): H 7.838 7.838 8.400 -0.562 RESID 22 (A): N 125.240 125.240 126.463 -1.223 RESID 22 (A): HA 4.051 4.051 4.523 -0.472 RESID 22 (A): CA 52.940 52.940 52.805 0.135 RESID 22 (A): CB 20.450 20.450 19.868 0.582 RESID 22 (A): H 8.103 8.103 8.595 -0.492 RESID 23 (R): N 122.190 122.190 123.797 -1.607 RESID 23 (R): HA 4.346 4.346 4.291 0.055 RESID 23 (R): CA 55.490 55.490 57.289 -1.800 RESID 23 (R): CB 30.700 30.700 30.929 -0.229 RESID 23 (R): H 8.887 8.887 9.008 -0.121 RESID 24 (G): N 105.320 105.320 105.160 0.160 RESID 24 (G): CA 44.500 44.500 45.123 -0.623 RESID 24 (G): H 7.258 7.258 7.512 -0.254 RESID 25 (A): N 122.190 122.190 121.363 0.827 RESID 25 (A): HA 4.166 4.166 4.273 -0.107 RESID 25 (A): CA 54.440 54.440 53.756 0.684 RESID 25 (A): CB 18.770 18.770 19.168 -0.398 RESID 25 (A): H 8.627 8.627 8.393 0.234 RESID 26 (D): N 114.690 114.690 117.334 -2.644 RESID 26 (D): HA 4.700 4.700 4.411 0.289 RESID 26 (D): CA 53.870 53.870 56.139 -2.269 RESID 26 (D): CB 40.390 40.390 40.832 -0.442 RESID 26 (D): H 8.955 8.955 8.487 0.468 RESID 27 (E): N 118.910 118.910 115.713 3.197 RESID 27 (E): HA 5.202 5.202 4.518 0.684 RESID 27 (E): CA 54.930 54.930 55.554 -0.624 RESID 27 (E): CB 32.880 32.880 32.682 0.198 RESID 27 (E): H 7.537 7.537 7.517 0.020 RESID 28 (L): N 121.490 121.490 122.487 -0.997 RESID 28 (L): HA 4.756 4.756 4.683 0.073 RESID 28 (L): CA 53.120 53.120 53.791 -0.671 RESID 28 (L): CB 44.500 44.500 44.473 0.027 RESID 28 (L): H 8.890 8.890 8.473 0.417 RESID 29 (S): N 115.870 115.870 119.490 -3.620 RESID 29 (S): HA 5.009 5.009 4.723 0.286 RESID 29 (S): CA 58.470 58.470 58.591 -0.121 RESID 29 (S): CB 63.690 63.690 63.810 -0.120 RESID 29 (S): H 7.948 7.948 8.515 -0.567 RESID 30 (L): N 121.260 121.260 126.171 -4.911 RESID 30 (L): HA 4.776 4.776 4.701 0.075 RESID 30 (L): CA 52.940 52.940 54.126 -1.186 RESID 30 (L): CB 46.370 46.370 44.934 1.436 RESID 30 (L): H 9.500 9.500 8.294 1.206 RESID 31 (Q): N 123.130 123.130 120.433 2.697 RESID 31 (Q): HA 5.065 5.065 4.865 0.200 RESID 31 (Q): CA 52.940 52.940 53.857 -0.917 RESID 31 (Q): CB 31.190 31.190 31.896 -0.706 RESID 31 (Q): H 9.147 9.147 8.525 0.622 RESID 32 (I): N 120.790 120.790 123.161 -2.371 RESID 32 (I): HA 3.032 3.032 3.979 -0.947 RESID 32 (I): CA 64.250 64.250 63.287 0.963 RESID 32 (I): CB 37.940 37.940 37.313 0.627 RESID 32 (I): H 8.016 8.016 8.727 -0.711 RESID 33 (G): N 115.870 115.870 115.991 -0.121 RESID 33 (G): CA 44.500 44.500 44.675 -0.175 RESID 33 (G): H 8.775 8.775 8.940 -0.165 RESID 34 (D): N 122.430 122.430 122.318 0.112 RESID 34 (D): HA 4.634 4.634 4.952 -0.318 RESID 34 (D): CA 55.860 55.860 53.943 1.917 RESID 34 (D): CB 41.310 41.310 42.297 -0.987 RESID 34 (D): H 8.686 8.686 7.974 0.712 RESID 35 (T): N 117.980 117.980 117.236 0.744 RESID 35 (T): HA 5.154 5.154 5.209 -0.055 RESID 35 (T): CA 61.450 61.450 61.416 0.034 RESID 35 (T): CB 69.090 69.090 70.033 -0.943 RESID 35 (T): H 8.392 8.392 8.421 -0.029 RESID 36 (V): N 118.200 118.200 116.667 1.533 RESID 36 (V): HA 5.152 5.152 4.628 0.524 RESID 36 (V): CA 57.910 57.910 60.343 -2.433 RESID 36 (V): CB 34.190 34.190 34.899 -0.709 RESID 36 (V): H 9.016 9.016 9.069 -0.053 RESID 37 (H): N 122.190 122.190 125.810 -3.620 RESID 37 (H): HA 4.811 4.811 4.886 -0.075 RESID 37 (H): CA 52.560 52.560 54.142 -1.581 RESID 37 (H): CB 31.260 31.260 30.067 1.193 RESID 37 (H): H 8.491 8.491 8.721 -0.230 RESID 38 (I): N 126.650 126.650 126.343 0.307 RESID 38 (I): HA 3.750 3.750 4.121 -0.371 RESID 38 (I): CA 61.640 61.640 62.597 -0.957 RESID 38 (I): CB 38.880 38.880 38.142 0.737 RESID 38 (I): H 8.638 8.638 8.466 0.172 RESID 39 (L): N 126.180 126.180 121.987 4.193 RESID 39 (L): HA 4.380 4.380 4.991 -0.611 RESID 39 (L): CA 55.490 55.490 54.960 0.530 RESID 39 (L): CB 43.750 43.750 43.927 -0.177 RESID 39 (L): H 9.163 9.163 8.999 0.164 RESID 40 (E): N 115.160 115.160 118.676 -3.516 RESID 40 (E): HA 5.020 5.020 4.710 0.310 RESID 40 (E): CA 55.090 55.090 55.463 -0.373 RESID 40 (E): CB 35.730 35.730 34.377 1.353 RESID 40 (E): H 7.852 7.852 7.893 -0.041 RESID 41 (T): HA 4.270 4.270 4.456 -0.186 RESID 41 (T): CA 61.250 61.250 59.402 1.848 RESID 41 (T): CB 71.410 71.410 70.124 1.287 RESID 42 (Y): HA 4.550 4.550 4.324 0.226 RESID 43 (E): N 124.100 124.100 119.991 4.109 RESID 43 (E): HA 3.740 3.740 4.136 -0.396 RESID 43 (E): H 8.590 8.590 7.897 0.693 RESID 44 (G): N 110.789 110.789 108.095 2.694 RESID 44 (G): CA 45.440 45.440 45.218 0.222 RESID 44 (G): H 8.432 8.432 8.475 -0.043 RESID 45 (W): HA 4.690 4.690 4.837 -0.147 RESID 45 (W): CA 57.550 57.550 56.153 1.397 RESID 46 (Y): HA 5.600 5.600 4.824 0.776 RESID 46 (Y): CA 54.060 54.060 54.778 -0.718 RESID 46 (Y): CB 42.650 42.650 41.398 1.252 RESID 47 (R): N 118.100 118.100 121.553 -3.453 RESID 47 (R): HA 5.094 5.094 5.085 0.009 RESID 47 (R): CA 54.060 54.060 54.312 -0.252 RESID 47 (R): CB 33.250 33.250 33.956 -0.707 RESID 47 (R): H 8.492 8.492 8.705 -0.213 RESID 48 (G): N 114.000 114.000 111.523 2.477 RESID 48 (G): CA 46.560 46.560 45.686 0.874 RESID 48 (G): H 9.183 9.183 8.794 0.389 RESID 49 (Y): N 116.100 116.100 115.540 0.560 RESID 49 (Y): HA 5.373 5.373 5.167 0.206 RESID 49 (Y): CA 55.110 55.110 55.391 -0.281 RESID 49 (Y): CB 40.750 40.750 40.555 0.195 RESID 49 (Y): H 8.194 8.194 7.960 0.234 RESID 50 (T): N 112.350 112.350 116.044 -3.694 RESID 50 (T): HA 5.105 5.105 4.552 0.553 RESID 50 (T): CA 59.770 59.770 61.525 -1.755 RESID 50 (T): CB 69.460 69.460 69.733 -0.273 RESID 50 (T): H 9.441 9.441 8.879 0.562 RESID 51 (L): N 121.260 121.260 121.519 -0.259 RESID 51 (L): HA 4.236 4.236 4.111 0.126 RESID 51 (L): CA 56.790 56.790 57.427 -0.637 RESID 51 (L): CB 40.000 40.000 40.903 -0.903 RESID 51 (L): H 8.310 8.310 8.267 0.043 RESID 52 (R): N 116.570 116.570 117.871 -1.301 RESID 52 (R): HA 4.250 4.250 4.202 0.048 RESID 52 (R): CA 57.350 57.350 57.987 -0.637 RESID 52 (R): CB 30.510 30.510 30.521 -0.011 RESID 52 (R): H 8.047 8.047 8.407 -0.360 RESID 53 (K): N 122.660 122.660 119.451 3.209 RESID 53 (K): HA 4.616 4.616 4.588 0.028 RESID 53 (K): CA 54.620 54.620 55.896 -1.276 RESID 53 (K): CB 32.860 32.860 31.047 1.813 RESID 53 (K): H 7.649 7.649 8.185 -0.536 RESID 54 (K): N 125.010 125.010 122.684 2.326 RESID 54 (K): HA 4.090 4.090 4.271 -0.181 RESID 54 (K): CA 58.470 58.470 59.240 -0.770 RESID 54 (K): CB 32.130 32.130 32.414 -0.284 RESID 54 (K): H 8.496 8.496 7.886 0.610 RESID 55 (S): N 110.240 110.240 113.688 -3.448 RESID 55 (S): HA 4.122 4.122 4.200 -0.078 RESID 55 (S): CA 58.960 58.960 60.292 -1.332 RESID 55 (S): CB 63.310 63.310 63.094 0.216 RESID 55 (S): H 7.857 7.857 8.364 -0.507 RESID 56 (K): N 124.070 124.070 121.770 2.300 RESID 56 (K): HA 4.668 4.668 4.345 0.323 RESID 56 (K): CA 54.810 54.810 56.207 -1.397 RESID 56 (K): CB 33.250 33.250 33.758 -0.507 RESID 56 (K): H 7.473 7.473 7.381 0.092 RESID 57 (K): N 125.940 125.940 118.965 6.975 RESID 57 (K): HA 5.341 5.341 4.965 0.376 RESID 57 (K): CA 54.620 54.620 54.835 -0.215 RESID 57 (K): CB 34.240 34.240 36.534 -2.294 RESID 57 (K): H 8.474 8.474 8.151 0.323 RESID 58 (G): N 109.540 109.540 108.753 0.787 RESID 58 (G): CA 45.620 45.620 45.303 0.317 RESID 58 (G): H 9.075 9.075 8.678 0.397 RESID 59 (I): N 113.900 113.900 114.951 -1.051 RESID 59 (I): HA 6.000 6.000 4.961 1.039 RESID 59 (I): CA 59.590 59.590 58.672 0.918 RESID 59 (I): CB 41.140 41.140 41.236 -0.096 RESID 59 (I): H 8.628 8.628 7.955 0.673 RESID 60 (F): N 117.040 117.040 114.877 2.163 RESID 60 (F): HA 5.120 5.120 5.303 -0.183 RESID 60 (F): CA 54.060 54.060 55.152 -1.092 RESID 60 (F): CB 37.190 37.190 38.979 -1.789 RESID 60 (F): H 8.724 8.724 8.148 0.576 RESID 61 (P): HA 3.480 3.480 4.691 -1.211 RESID 61 (P): CA 62.200 62.200 62.446 -0.245 RESID 61 (P): CB 31.190 31.190 32.637 -1.447 RESID 62 (A): N 124.770 124.770 125.563 -0.793 RESID 62 (A): HA 3.710 3.710 4.124 -0.414 RESID 62 (A): CA 54.370 54.370 54.428 -0.058 RESID 62 (A): CB 17.650 17.650 18.117 -0.467 RESID 62 (A): H 7.898 7.898 8.324 -0.426 RESID 63 (S): N 109.700 109.700 112.401 -2.701 RESID 63 (S): HA 4.200 4.200 4.287 -0.087 RESID 63 (S): CA 59.400 59.400 59.046 0.354 RESID 63 (S): CB 62.380 62.380 62.366 0.014 RESID 63 (S): H 8.030 8.030 8.227 -0.197 RESID 64 (Y): N 120.300 120.300 118.076 2.224 RESID 64 (Y): HA 4.250 4.250 4.404 -0.154 RESID 64 (Y): CA 57.720 57.720 56.579 1.141 RESID 64 (Y): CB 37.560 37.560 38.894 -1.334 RESID 64 (Y): H 7.128 7.128 7.413 -0.285 RESID 65 (I): N 118.000 118.000 118.403 -0.403 RESID 65 (I): HA 4.810 4.810 4.617 0.193 RESID 65 (I): CA 56.980 56.980 58.633 -1.653 RESID 65 (I): CB 39.630 39.630 41.357 -1.727 RESID 65 (I): H 7.671 7.671 7.247 0.424 RESID 66 (H): N 124.300 124.300 122.309 1.991 RESID 66 (H): HA 5.130 5.130 4.831 0.299 RESID 66 (H): CA 53.060 53.060 55.065 -2.005 RESID 66 (H): CB 30.510 30.510 32.816 -2.306 RESID 66 (H): H 9.159 9.159 8.648 0.511 RESID 67 (L): N 127.580 127.580 127.598 -0.018 RESID 67 (L): HA 4.570 4.570 4.257 0.313 RESID 67 (L): CA 55.300 55.300 55.602 -0.302 RESID 67 (L): CB 42.060 42.060 40.772 1.288 RESID 67 (L): H 8.992 8.992 8.557 0.435 RESID 68 (K): N 121.900 121.900 125.566 -3.666 RESID 68 (K): HA 4.490 4.490 4.556 -0.066 RESID 68 (K): CA 55.110 55.110 53.561 1.549 RESID 68 (K): CB 34.610 34.610 34.639 -0.029 RESID 68 (K): H 8.499 8.499 8.099 0.400 RESID 69 (E): N 122.190 122.190 120.722 1.468 RESID 69 (E): HA 4.280 4.280 4.330 -0.050 RESID 69 (E): CA 56.610 56.610 55.320 1.290 RESID 69 (E): CB 30.330 30.330 29.708 0.622 RESID 69 (E): H 8.569 8.569 8.599 -0.030 RESID 70 (A): N 123.370 123.370 128.144 -4.774 RESID 70 (A): HA 4.200 4.200 4.013 0.187 RESID 70 (A): CA 51.810 51.810 52.250 -0.440 RESID 70 (A): CB 19.700 19.700 18.651 1.049 RESID 70 (A): H 8.181 8.181 8.166 0.015 RESID 71 (I): N 120.080 120.080 124.054 -3.974 RESID 71 (I): HA 4.070 4.070 4.120 -0.050 RESID 71 (I): CA 60.330 60.330 61.836 -1.506 RESID 71 (I): CB 38.690 38.690 38.599 0.091 RESID 71 (I): H 7.776 7.776 8.356 -0.580 RESID 72 (V): N 124.540 124.540 124.078 0.462 RESID 72 (V): HA 4.070 4.070 4.488 -0.418 RESID 72 (V): CA 61.640 61.640 62.123 -0.483 RESID 72 (V): CB 32.690 32.690 31.403 1.287 RESID 72 (V): H 8.089 8.089 8.305 -0.216 RESID 73 (E): N 125.940 125.940 128.344 -2.404 RESID 73 (E): HA 4.280 4.280 4.597 -0.317 RESID 73 (E): CA 56.610 56.610 56.788 -0.178 RESID 73 (E): CB 30.710 30.710 29.894 0.816 RESID 73 (E): H 8.464 8.464 8.947 -0.483 N HA C CA CB H RESID 3 (R): ----- -0.189 ----- 0.203 -0.694 ----- RESID 4 (W): 1.419 -0.021 ----- 0.353 0.141 -0.348 RESID 5 (V): ----- 0.437 ----- ----- -0.809 ----- RESID 6 (P): ----- -0.231 ----- ----- -1.075 ----- RESID 7 (T): ----- -0.229 ----- -0.517 1.629 ----- RESID 8 (K): ----- 0.030 ----- 0.579 1.222 ----- RESID 10 (E): ----- 0.251 ----- -0.652 0.347 ----- RESID 11 (E): 4.108 0.309 ----- -0.325 0.387 -0.311 RESID 12 (K): ----- 0.171 ----- 0.634 -1.619 ----- RESID 13 (Y): ----- 0.804 ----- 1.248 2.702 ----- RESID 14 (G): -0.033 ----- ----- 1.081 ----- 0.027 RESID 15 (V): 0.174 0.723 ----- -1.764 1.662 0.034 RESID 16 (A): 2.291 0.253 ----- 1.769 -1.390 0.534 RESID 17 (F): 2.002 -0.192 ----- 0.145 1.847 1.387 RESID 18 (Y): -6.180 0.002 ----- -2.604 -0.178 -0.322 RESID 19 (N): -4.184 -0.102 ----- 0.232 0.625 0.348 RESID 20 (Y): -0.742 0.056 ----- -0.857 2.086 0.899 RESID 21 (D): 0.664 -0.076 ----- -0.398 -1.430 -0.562 RESID 22 (A): -1.223 -0.472 ----- 0.135 0.582 -0.492 RESID 23 (R): -1.607 0.055 ----- -1.800 -0.229 -0.121 RESID 24 (G): 0.160 ----- ----- -0.623 ----- -0.254 RESID 25 (A): 0.827 -0.107 ----- 0.684 -0.398 0.234 RESID 26 (D): -2.644 0.289 ----- -2.269 -0.442 0.468 RESID 27 (E): 3.197 0.684 ----- -0.624 0.198 0.020 RESID 28 (L): -0.997 0.073 ----- -0.671 0.027 0.417 RESID 29 (S): -3.620 0.286 ----- -0.121 -0.120 -0.567 RESID 30 (L): -4.911 0.075 ----- -1.186 1.436 1.206 RESID 31 (Q): 2.697 0.200 ----- -0.917 -0.706 0.622 RESID 32 (I): -2.371 -0.947 ----- 0.963 0.627 -0.711 RESID 33 (G): -0.121 ----- ----- -0.175 ----- -0.165 RESID 34 (D): 0.112 -0.318 ----- 1.917 -0.987 0.712 RESID 35 (T): 0.744 -0.055 ----- 0.034 -0.943 -0.029 RESID 36 (V): 1.533 0.524 ----- -2.433 -0.709 -0.053 RESID 37 (H): -3.620 -0.075 ----- -1.581 1.193 -0.230 RESID 38 (I): 0.307 -0.371 ----- -0.957 0.737 0.172 RESID 39 (L): 4.193 -0.611 ----- 0.530 -0.177 0.164 RESID 40 (E): -3.516 0.310 ----- -0.373 1.353 -0.041 RESID 41 (T): ----- -0.186 ----- 1.848 1.287 ----- RESID 42 (Y): ----- 0.226 ----- ----- ----- ----- RESID 43 (E): 4.109 -0.396 ----- ----- ----- 0.693 RESID 44 (G): 2.694 ----- ----- 0.222 ----- -0.043 RESID 45 (W): ----- -0.147 ----- 1.397 ----- ----- RESID 46 (Y): ----- 0.776 ----- -0.718 1.252 ----- RESID 47 (R): -3.453 0.009 ----- -0.252 -0.707 -0.213 RESID 48 (G): 2.477 ----- ----- 0.874 ----- 0.389 RESID 49 (Y): 0.560 0.206 ----- -0.281 0.195 0.234 RESID 50 (T): -3.694 0.553 ----- -1.755 -0.273 0.562 RESID 51 (L): -0.259 0.126 ----- -0.637 -0.903 0.043 RESID 52 (R): -1.301 0.048 ----- -0.637 -0.011 -0.360 RESID 53 (K): 3.209 0.028 ----- -1.276 1.813 -0.536 RESID 54 (K): 2.326 -0.181 ----- -0.770 -0.284 0.610 RESID 55 (S): -3.448 -0.078 ----- -1.332 0.216 -0.507 RESID 56 (K): 2.300 0.323 ----- -1.397 -0.507 0.092 RESID 57 (K): 6.975 0.376 ----- -0.215 -2.294 0.323 RESID 58 (G): 0.787 ----- ----- 0.317 ----- 0.397 RESID 59 (I): -1.051 1.039 ----- 0.918 -0.096 0.673 RESID 60 (F): 2.163 -0.183 ----- -1.092 -1.789 0.576 RESID 61 (P): ----- -1.211 ----- -0.245 -1.447 ----- RESID 62 (A): -0.793 -0.414 ----- -0.058 -0.467 -0.426 RESID 63 (S): -2.701 -0.087 ----- 0.354 0.014 -0.197 RESID 64 (Y): 2.224 -0.154 ----- 1.141 -1.334 -0.285 RESID 65 (I): -0.403 0.193 ----- -1.653 -1.727 0.424 RESID 66 (H): 1.991 0.299 ----- -2.005 -2.306 0.511 RESID 67 (L): -0.018 0.313 ----- -0.302 1.288 0.435 RESID 68 (K): -3.666 -0.066 ----- 1.549 -0.029 0.400 RESID 69 (E): 1.468 -0.050 ----- 1.290 0.622 -0.030 RESID 70 (A): -4.774 0.187 ----- -0.440 1.049 0.015 RESID 71 (I): -3.974 -0.050 ----- -1.506 0.091 -0.580 RESID 72 (V): 0.462 -0.418 ----- -0.483 1.287 -0.216 RESID 73 (E): -2.404 -0.317 ----- -0.178 0.816 -0.483 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 58 Average Difference: 0.151 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 77 Average Difference: -0.010 +/- 0.406 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: 1.088 ppm Count: 67 Average Difference: 0.259 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 62 Average Difference: -0.038 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 58 Average Difference: -0.092 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.781 0.619 RESID 2 (T): HA 4.120 4.120 4.448 -0.328 RESID 2 (T): CA 62.100 62.100 61.400 0.700 RESID 2 (T): CB 69.440 69.440 68.885 0.555 RESID 2 (T): H 8.150 8.150 7.796 0.354 RESID 3 (R): HA 4.310 4.310 4.320 -0.010 RESID 3 (R): CA 55.750 55.750 56.666 -0.916 RESID 3 (R): CB 30.620 30.620 30.330 0.290 RESID 4 (W): N 123.300 123.300 116.163 7.137 RESID 4 (W): HA 4.480 4.480 4.664 -0.184 RESID 4 (W): CA 57.560 57.560 57.756 -0.196 RESID 4 (W): CB 29.490 29.490 29.325 0.165 RESID 4 (W): H 8.108 8.108 7.876 0.232 RESID 5 (V): HA 4.570 4.570 4.563 0.007 RESID 5 (V): CB 30.840 30.840 33.076 -2.236 RESID 6 (P): HA 4.810 4.810 5.146 -0.336 RESID 6 (P): CB 32.210 32.210 31.365 0.845 RESID 7 (T): HA 4.270 4.270 3.876 0.394 RESID 7 (T): CA 60.890 60.890 63.355 -2.465 RESID 7 (T): CB 70.140 70.140 68.930 1.210 RESID 8 (K): HA 4.440 4.440 4.463 -0.023 RESID 8 (K): CA 55.980 55.980 56.162 -0.182 RESID 8 (K): CB 35.050 35.050 32.740 2.310 RESID 10 (E): HA 4.580 4.580 4.240 0.340 RESID 10 (E): CA 55.570 55.570 56.518 -0.948 RESID 10 (E): CB 30.780 30.780 30.319 0.461 RESID 11 (E): N 122.500 122.500 119.054 3.446 RESID 11 (E): HA 4.340 4.340 4.176 0.164 RESID 11 (E): CA 57.140 57.140 56.605 0.535 RESID 11 (E): CB 29.400 29.400 30.131 -0.731 RESID 11 (E): H 8.271 8.271 8.424 -0.153 RESID 12 (K): HA 4.380 4.380 3.994 0.386 RESID 12 (K): CA 55.790 55.790 58.579 -2.789 RESID 12 (K): CB 33.600 33.600 32.565 1.035 RESID 13 (Y): HA 5.560 5.560 4.637 0.923 RESID 13 (Y): CA 55.860 55.860 55.672 0.188 RESID 13 (Y): CB 42.440 42.440 40.665 1.775 RESID 14 (G): N 105.320 105.320 106.604 -1.284 RESID 14 (G): CA 45.240 45.240 44.285 0.955 RESID 14 (G): H 8.401 8.401 8.734 -0.333 RESID 15 (V): N 118.900 118.900 118.648 0.252 RESID 15 (V): HA 5.341 5.341 4.493 0.848 RESID 15 (V): CA 59.210 59.210 60.840 -1.630 RESID 15 (V): CB 35.740 35.740 36.040 -0.300 RESID 15 (V): H 8.851 8.851 8.844 0.007 RESID 16 (A): N 129.460 129.460 127.166 2.294 RESID 16 (A): HA 5.000 5.000 5.055 -0.055 RESID 16 (A): CA 52.000 52.000 50.133 1.867 RESID 16 (A): CB 19.330 19.330 21.029 -1.699 RESID 16 (A): H 9.113 9.113 8.647 0.466 RESID 17 (F): N 124.070 124.070 120.479 3.591 RESID 17 (F): HA 4.801 4.801 4.900 -0.099 RESID 17 (F): CA 56.230 56.230 55.664 0.566 RESID 17 (F): CB 40.000 40.000 38.861 1.139 RESID 17 (F): H 8.787 8.787 7.969 0.818 RESID 18 (Y): N 118.210 118.210 123.505 -5.295 RESID 18 (Y): HA 4.483 4.483 4.315 0.168 RESID 18 (Y): CA 55.300 55.300 57.171 -1.871 RESID 18 (Y): CB 42.810 42.810 41.681 1.129 RESID 18 (Y): H 7.281 7.281 7.667 -0.386 RESID 19 (N): N 116.800 116.800 119.272 -2.472 RESID 19 (N): HA 4.710 4.710 4.798 -0.088 RESID 19 (N): CA 52.940 52.940 52.765 0.175 RESID 19 (N): CB 39.060 39.060 38.510 0.550 RESID 19 (N): H 8.134 8.134 8.078 0.056 RESID 20 (Y): N 122.190 122.190 122.470 -0.280 RESID 20 (Y): HA 4.687 4.687 4.549 0.138 RESID 20 (Y): CA 57.720 57.720 58.560 -0.840 RESID 20 (Y): CB 42.250 42.250 40.076 2.174 RESID 20 (Y): H 8.993 8.993 7.977 1.016 RESID 21 (D): N 128.520 128.520 127.492 1.028 RESID 21 (D): HA 4.790 4.790 4.902 -0.112 RESID 21 (D): CA 52.370 52.370 53.055 -0.685 RESID 21 (D): CB 41.130 41.130 43.017 -1.887 RESID 21 (D): H 7.838 7.838 8.177 -0.339 RESID 22 (A): N 125.240 125.240 124.930 0.310 RESID 22 (A): HA 4.051 4.051 4.587 -0.536 RESID 22 (A): CA 52.940 52.940 53.108 -0.168 RESID 22 (A): CB 20.450 20.450 19.853 0.597 RESID 22 (A): H 8.103 8.103 8.788 -0.685 RESID 23 (R): N 122.190 122.190 121.072 1.118 RESID 23 (R): HA 4.346 4.346 4.586 -0.240 RESID 23 (R): CA 55.490 55.490 55.760 -0.270 RESID 23 (R): CB 30.700 30.700 30.137 0.563 RESID 23 (R): H 8.887 8.887 8.871 0.016 RESID 24 (G): N 105.320 105.320 108.193 -2.873 RESID 24 (G): CA 44.500 44.500 45.491 -0.991 RESID 24 (G): H 7.258 7.258 7.588 -0.330 RESID 25 (A): N 122.190 122.190 121.460 0.730 RESID 25 (A): HA 4.166 4.166 4.289 -0.123 RESID 25 (A): CA 54.440 54.440 53.837 0.602 RESID 25 (A): CB 18.770 18.770 19.421 -0.651 RESID 25 (A): H 8.627 8.627 8.308 0.319 RESID 26 (D): N 114.690 114.690 116.593 -1.903 RESID 26 (D): HA 4.700 4.700 4.422 0.278 RESID 26 (D): CA 53.870 53.870 56.064 -2.194 RESID 26 (D): CB 40.390 40.390 41.084 -0.694 RESID 26 (D): H 8.955 8.955 8.628 0.327 RESID 27 (E): N 118.910 118.910 116.512 2.398 RESID 27 (E): HA 5.202 5.202 4.454 0.748 RESID 27 (E): CA 54.930 54.930 55.643 -0.713 RESID 27 (E): CB 32.880 32.880 32.947 -0.067 RESID 27 (E): H 7.537 7.537 7.358 0.179 RESID 28 (L): N 121.490 121.490 121.082 0.408 RESID 28 (L): HA 4.756 4.756 4.777 -0.021 RESID 28 (L): CA 53.120 53.120 53.607 -0.487 RESID 28 (L): CB 44.500 44.500 45.298 -0.798 RESID 28 (L): H 8.890 8.890 8.263 0.627 RESID 29 (S): N 115.870 115.870 118.861 -2.991 RESID 29 (S): HA 5.009 5.009 4.709 0.300 RESID 29 (S): CA 58.470 58.470 58.658 -0.188 RESID 29 (S): CB 63.690 63.690 63.932 -0.242 RESID 29 (S): H 7.948 7.948 8.501 -0.553 RESID 30 (L): N 121.260 121.260 125.138 -3.878 RESID 30 (L): HA 4.776 4.776 4.779 -0.003 RESID 30 (L): CA 52.940 52.940 54.410 -1.470 RESID 30 (L): CB 46.370 46.370 45.340 1.030 RESID 30 (L): H 9.500 9.500 8.227 1.273 RESID 31 (Q): N 123.130 123.130 118.810 4.320 RESID 31 (Q): HA 5.065 5.065 5.314 -0.249 RESID 31 (Q): CA 52.940 52.940 53.451 -0.511 RESID 31 (Q): CB 31.190 31.190 32.995 -1.805 RESID 31 (Q): H 9.147 9.147 8.426 0.721 RESID 32 (I): N 120.790 120.790 120.043 0.747 RESID 32 (I): HA 3.032 3.032 4.050 -1.018 RESID 32 (I): CA 64.250 64.250 63.492 0.758 RESID 32 (I): CB 37.940 37.940 37.892 0.049 RESID 32 (I): H 8.016 8.016 8.328 -0.312 RESID 33 (G): N 115.870 115.870 115.158 0.712 RESID 33 (G): CA 44.500 44.500 44.846 -0.346 RESID 33 (G): H 8.775 8.775 9.032 -0.257 RESID 34 (D): N 122.430 122.430 122.789 -0.359 RESID 34 (D): HA 4.634 4.634 4.977 -0.343 RESID 34 (D): CA 55.860 55.860 53.910 1.950 RESID 34 (D): CB 41.310 41.310 41.980 -0.669 RESID 34 (D): H 8.686 8.686 7.793 0.893 RESID 35 (T): N 117.980 117.980 117.903 0.077 RESID 35 (T): HA 5.154 5.154 4.803 0.351 RESID 35 (T): CA 61.450 61.450 62.329 -0.879 RESID 35 (T): CB 69.090 69.090 69.720 -0.630 RESID 35 (T): H 8.392 8.392 8.645 -0.253 RESID 36 (V): N 118.200 118.200 117.452 0.748 RESID 36 (V): HA 5.152 5.152 4.757 0.395 RESID 36 (V): CA 57.910 57.910 60.251 -2.341 RESID 36 (V): CB 34.190 34.190 35.297 -1.107 RESID 36 (V): H 9.016 9.016 8.933 0.083 RESID 37 (H): N 122.190 122.190 125.719 -3.529 RESID 37 (H): HA 4.811 4.811 5.001 -0.190 RESID 37 (H): CA 52.560 52.560 54.295 -1.735 RESID 37 (H): CB 31.260 31.260 31.012 0.247 RESID 37 (H): H 8.491 8.491 8.529 -0.038 RESID 38 (I): N 126.650 126.650 126.673 -0.023 RESID 38 (I): HA 3.750 3.750 4.110 -0.360 RESID 38 (I): CA 61.640 61.640 62.276 -0.637 RESID 38 (I): CB 38.880 38.880 38.205 0.675 RESID 38 (I): H 8.638 8.638 8.532 0.106 RESID 39 (L): N 126.180 126.180 121.836 4.344 RESID 39 (L): HA 4.380 4.380 4.872 -0.492 RESID 39 (L): CA 55.490 55.490 54.767 0.723 RESID 39 (L): CB 43.750 43.750 43.596 0.154 RESID 39 (L): H 9.163 9.163 9.036 0.127 RESID 40 (E): N 115.160 115.160 117.946 -2.786 RESID 40 (E): HA 5.020 5.020 5.203 -0.183 RESID 40 (E): CA 55.090 55.090 55.532 -0.442 RESID 40 (E): CB 35.730 35.730 34.255 1.475 RESID 40 (E): H 7.852 7.852 7.719 0.133 RESID 41 (T): HA 4.270 4.270 4.745 -0.475 RESID 41 (T): CA 61.250 61.250 59.660 1.590 RESID 41 (T): CB 71.410 71.410 70.194 1.216 RESID 42 (Y): HA 4.550 4.550 4.386 0.164 RESID 43 (E): N 124.100 124.100 120.847 3.253 RESID 43 (E): HA 3.740 3.740 4.559 -0.819 RESID 43 (E): H 8.590 8.590 8.463 0.127 RESID 44 (G): N 110.789 110.789 111.765 -0.976 RESID 44 (G): CA 45.440 45.440 45.422 0.018 RESID 44 (G): H 8.432 8.432 8.659 -0.227 RESID 45 (W): HA 4.690 4.690 4.637 0.053 RESID 45 (W): CA 57.550 57.550 55.823 1.727 RESID 46 (Y): HA 5.600 5.600 4.956 0.644 RESID 46 (Y): CA 54.060 54.060 54.384 -0.324 RESID 46 (Y): CB 42.650 42.650 41.444 1.206 RESID 47 (R): N 118.100 118.100 121.152 -3.052 RESID 47 (R): HA 5.094 5.094 5.127 -0.033 RESID 47 (R): CA 54.060 54.060 54.166 -0.106 RESID 47 (R): CB 33.250 33.250 34.242 -0.992 RESID 47 (R): H 8.492 8.492 8.480 0.012 RESID 48 (G): N 114.000 114.000 111.195 2.805 RESID 48 (G): CA 46.560 46.560 46.041 0.519 RESID 48 (G): H 9.183 9.183 9.033 0.150 RESID 49 (Y): N 116.100 116.100 115.586 0.514 RESID 49 (Y): HA 5.373 5.373 5.160 0.213 RESID 49 (Y): CA 55.110 55.110 56.125 -1.015 RESID 49 (Y): CB 40.750 40.750 40.746 0.004 RESID 49 (Y): H 8.194 8.194 8.137 0.057 RESID 50 (T): N 112.350 112.350 115.738 -3.388 RESID 50 (T): HA 5.105 5.105 4.587 0.518 RESID 50 (T): CA 59.770 59.770 61.766 -1.996 RESID 50 (T): CB 69.460 69.460 69.682 -0.222 RESID 50 (T): H 9.441 9.441 8.850 0.591 RESID 51 (L): N 121.260 121.260 120.880 0.380 RESID 51 (L): HA 4.236 4.236 4.135 0.101 RESID 51 (L): CA 56.790 56.790 57.393 -0.603 RESID 51 (L): CB 40.000 40.000 41.196 -1.196 RESID 51 (L): H 8.310 8.310 8.612 -0.302 RESID 52 (R): N 116.570 116.570 118.067 -1.497 RESID 52 (R): HA 4.250 4.250 4.235 0.015 RESID 52 (R): CA 57.350 57.350 57.454 -0.104 RESID 52 (R): CB 30.510 30.510 30.711 -0.201 RESID 52 (R): H 8.047 8.047 8.305 -0.258 RESID 53 (K): N 122.660 122.660 119.560 3.100 RESID 53 (K): HA 4.616 4.616 4.582 0.034 RESID 53 (K): CA 54.620 54.620 55.476 -0.856 RESID 53 (K): CB 32.860 32.860 31.338 1.522 RESID 53 (K): H 7.649 7.649 8.211 -0.562 RESID 54 (K): N 125.010 125.010 122.458 2.552 RESID 54 (K): HA 4.090 4.090 4.108 -0.018 RESID 54 (K): CA 58.470 58.470 58.399 0.071 RESID 54 (K): CB 32.130 32.130 32.365 -0.235 RESID 54 (K): H 8.496 8.496 8.177 0.319 RESID 55 (S): N 110.240 110.240 113.971 -3.731 RESID 55 (S): HA 4.122 4.122 4.235 -0.113 RESID 55 (S): CA 58.960 58.960 59.730 -0.770 RESID 55 (S): CB 63.310 63.310 63.275 0.035 RESID 55 (S): H 7.857 7.857 8.385 -0.528 RESID 56 (K): N 124.070 124.070 120.498 3.572 RESID 56 (K): HA 4.668 4.668 4.447 0.221 RESID 56 (K): CA 54.810 54.810 56.158 -1.348 RESID 56 (K): CB 33.250 33.250 33.530 -0.280 RESID 56 (K): H 7.473 7.473 8.019 -0.546 RESID 57 (K): N 125.940 125.940 119.787 6.153 RESID 57 (K): HA 5.341 5.341 5.128 0.213 RESID 57 (K): CA 54.620 54.620 54.628 -0.008 RESID 57 (K): CB 34.240 34.240 36.944 -2.704 RESID 57 (K): H 8.474 8.474 8.182 0.292 RESID 58 (G): N 109.540 109.540 108.076 1.464 RESID 58 (G): CA 45.620 45.620 45.221 0.399 RESID 58 (G): H 9.075 9.075 8.954 0.121 RESID 59 (I): N 113.900 113.900 115.393 -1.493 RESID 59 (I): HA 6.000 6.000 5.130 0.870 RESID 59 (I): CA 59.590 59.590 58.375 1.215 RESID 59 (I): CB 41.140 41.140 41.552 -0.412 RESID 59 (I): H 8.628 8.628 7.941 0.687 RESID 60 (F): N 117.040 117.040 116.934 0.106 RESID 60 (F): HA 5.120 5.120 5.268 -0.148 RESID 60 (F): CA 54.060 54.060 54.704 -0.644 RESID 60 (F): CB 37.190 37.190 40.204 -3.014 RESID 60 (F): H 8.724 8.724 8.680 0.044 RESID 61 (P): HA 3.480 3.480 4.577 -1.097 RESID 61 (P): CA 62.200 62.200 62.290 -0.090 RESID 61 (P): CB 31.190 31.190 32.650 -1.460 RESID 62 (A): N 124.770 124.770 126.951 -2.181 RESID 62 (A): HA 3.710 3.710 3.983 -0.273 RESID 62 (A): CA 54.370 54.370 54.130 0.240 RESID 62 (A): CB 17.650 17.650 18.235 -0.585 RESID 62 (A): H 7.898 7.898 8.268 -0.370 RESID 63 (S): N 109.700 109.700 115.525 -5.825 RESID 63 (S): HA 4.200 4.200 4.107 0.093 RESID 63 (S): CA 59.400 59.400 61.091 -1.691 RESID 63 (S): CB 62.380 62.380 62.541 -0.161 RESID 63 (S): H 8.030 8.030 8.386 -0.357 RESID 64 (Y): N 120.300 120.300 112.535 7.765 RESID 64 (Y): HA 4.250 4.250 4.505 -0.255 RESID 64 (Y): CA 57.720 57.720 54.530 3.190 RESID 64 (Y): CB 37.560 37.560 37.525 0.035 RESID 64 (Y): H 7.128 7.128 6.862 0.266 RESID 65 (I): N 118.000 118.000 121.425 -3.425 RESID 65 (I): HA 4.810 4.810 4.384 0.426 RESID 65 (I): CA 56.980 56.980 59.684 -2.704 RESID 65 (I): CB 39.630 39.630 38.675 0.955 RESID 65 (I): H 7.671 7.671 7.281 0.390 RESID 66 (H): N 124.300 124.300 126.392 -2.092 RESID 66 (H): HA 5.130 5.130 4.873 0.257 RESID 66 (H): CA 53.060 53.060 54.931 -1.871 RESID 66 (H): CB 30.510 30.510 32.753 -2.243 RESID 66 (H): H 9.159 9.159 8.673 0.486 RESID 67 (L): N 127.580 127.580 128.865 -1.285 RESID 67 (L): HA 4.570 4.570 4.185 0.385 RESID 67 (L): CA 55.300 55.300 55.055 0.245 RESID 67 (L): CB 42.060 42.060 41.376 0.684 RESID 67 (L): H 8.992 8.992 8.328 0.664 RESID 68 (K): N 121.900 121.900 124.001 -2.101 RESID 68 (K): HA 4.490 4.490 4.268 0.222 RESID 68 (K): CA 55.110 55.110 55.125 -0.015 RESID 68 (K): CB 34.610 34.610 32.956 1.654 RESID 68 (K): H 8.499 8.499 7.928 0.571 RESID 69 (E): N 122.190 122.190 119.332 2.858 RESID 69 (E): HA 4.280 4.280 4.173 0.107 RESID 69 (E): CA 56.610 56.610 58.264 -1.654 RESID 69 (E): CB 30.330 30.330 30.935 -0.605 RESID 69 (E): H 8.569 8.569 8.482 0.087 RESID 70 (A): N 123.370 123.370 120.740 2.630 RESID 70 (A): HA 4.200 4.200 4.461 -0.261 RESID 70 (A): CA 51.810 51.810 51.905 -0.095 RESID 70 (A): CB 19.700 19.700 19.398 0.302 RESID 70 (A): H 8.181 8.181 7.821 0.360 RESID 71 (I): N 120.080 120.080 123.208 -3.128 RESID 71 (I): HA 4.070 4.070 4.538 -0.468 RESID 71 (I): CA 60.330 60.330 60.726 -0.396 RESID 71 (I): CB 38.690 38.690 41.306 -2.616 RESID 71 (I): H 7.776 7.776 8.225 -0.449 RESID 72 (V): N 124.540 124.540 122.227 2.313 RESID 72 (V): HA 4.070 4.070 4.406 -0.336 RESID 72 (V): CA 61.640 61.640 60.804 0.836 RESID 72 (V): CB 32.690 32.690 32.833 -0.143 RESID 72 (V): H 8.089 8.089 8.131 -0.042 RESID 73 (E): N 125.940 125.940 119.337 6.603 RESID 73 (E): HA 4.280 4.280 4.179 0.101 RESID 73 (E): CA 56.610 56.610 56.461 0.149 RESID 73 (E): CB 30.710 30.710 30.052 0.657 RESID 73 (E): H 8.464 8.464 8.716 -0.252 N HA C CA CB H RESID 3 (R): ----- -0.010 ----- -0.916 0.290 ----- RESID 4 (W): 7.137 -0.184 ----- -0.196 0.165 0.232 RESID 5 (V): ----- 0.007 ----- ----- -2.236 ----- RESID 6 (P): ----- -0.336 ----- ----- 0.845 ----- RESID 7 (T): ----- 0.394 ----- -2.465 1.210 ----- RESID 8 (K): ----- -0.023 ----- -0.182 2.310 ----- RESID 10 (E): ----- 0.340 ----- -0.948 0.461 ----- RESID 11 (E): 3.446 0.164 ----- 0.535 -0.731 -0.153 RESID 12 (K): ----- 0.386 ----- -2.789 1.035 ----- RESID 13 (Y): ----- 0.923 ----- 0.188 1.775 ----- RESID 14 (G): -1.284 ----- ----- 0.955 ----- -0.333 RESID 15 (V): 0.252 0.848 ----- -1.630 -0.300 0.007 RESID 16 (A): 2.294 -0.055 ----- 1.867 -1.699 0.466 RESID 17 (F): 3.591 -0.099 ----- 0.566 1.139 0.818 RESID 18 (Y): -5.295 0.168 ----- -1.871 1.129 -0.386 RESID 19 (N): -2.472 -0.088 ----- 0.175 0.550 0.056 RESID 20 (Y): -0.280 0.138 ----- -0.840 2.174 1.016 RESID 21 (D): 1.028 -0.112 ----- -0.685 -1.887 -0.339 RESID 22 (A): 0.310 -0.536 ----- -0.168 0.597 -0.685 RESID 23 (R): 1.118 -0.240 ----- -0.270 0.563 0.016 RESID 24 (G): -2.873 ----- ----- -0.991 ----- -0.330 RESID 25 (A): 0.730 -0.123 ----- 0.602 -0.651 0.319 RESID 26 (D): -1.903 0.278 ----- -2.194 -0.694 0.327 RESID 27 (E): 2.398 0.748 ----- -0.713 -0.067 0.179 RESID 28 (L): 0.408 -0.021 ----- -0.487 -0.798 0.627 RESID 29 (S): -2.991 0.300 ----- -0.188 -0.242 -0.553 RESID 30 (L): -3.878 -0.003 ----- -1.470 1.030 1.273 RESID 31 (Q): 4.320 -0.249 ----- -0.511 -1.805 0.721 RESID 32 (I): 0.747 -1.018 ----- 0.758 0.049 -0.312 RESID 33 (G): 0.712 ----- ----- -0.346 ----- -0.257 RESID 34 (D): -0.359 -0.343 ----- 1.950 -0.669 0.893 RESID 35 (T): 0.077 0.351 ----- -0.879 -0.630 -0.253 RESID 36 (V): 0.748 0.395 ----- -2.341 -1.107 0.083 RESID 37 (H): -3.529 -0.190 ----- -1.735 0.247 -0.038 RESID 38 (I): -0.023 -0.360 ----- -0.637 0.675 0.106 RESID 39 (L): 4.344 -0.492 ----- 0.723 0.154 0.127 RESID 40 (E): -2.786 -0.183 ----- -0.442 1.475 0.133 RESID 41 (T): ----- -0.475 ----- 1.590 1.216 ----- RESID 42 (Y): ----- 0.164 ----- ----- ----- ----- RESID 43 (E): 3.253 -0.819 ----- ----- ----- 0.127 RESID 44 (G): -0.976 ----- ----- 0.018 ----- -0.227 RESID 45 (W): ----- 0.053 ----- 1.727 ----- ----- RESID 46 (Y): ----- 0.644 ----- -0.324 1.206 ----- RESID 47 (R): -3.052 -0.033 ----- -0.106 -0.992 0.012 RESID 48 (G): 2.805 ----- ----- 0.519 ----- 0.150 RESID 49 (Y): 0.514 0.213 ----- -1.015 0.004 0.057 RESID 50 (T): -3.388 0.518 ----- -1.996 -0.222 0.591 RESID 51 (L): 0.380 0.101 ----- -0.603 -1.196 -0.302 RESID 52 (R): -1.497 0.015 ----- -0.104 -0.201 -0.258 RESID 53 (K): 3.100 0.034 ----- -0.856 1.522 -0.562 RESID 54 (K): 2.552 -0.018 ----- 0.071 -0.235 0.319 RESID 55 (S): -3.731 -0.113 ----- -0.770 0.035 -0.528 RESID 56 (K): 3.572 0.221 ----- -1.348 -0.280 -0.546 RESID 57 (K): 6.153 0.213 ----- -0.008 -2.704 0.292 RESID 58 (G): 1.464 ----- ----- 0.399 ----- 0.121 RESID 59 (I): -1.493 0.870 ----- 1.215 -0.412 0.687 RESID 60 (F): 0.106 -0.148 ----- -0.644 -3.014 0.044 RESID 61 (P): ----- -1.097 ----- -0.090 -1.460 ----- RESID 62 (A): -2.181 -0.273 ----- 0.240 -0.585 -0.370 RESID 63 (S): -5.825 0.093 ----- -1.691 -0.161 -0.357 RESID 64 (Y): 7.765 -0.255 ----- 3.190 0.035 0.266 RESID 65 (I): -3.425 0.426 ----- -2.704 0.955 0.390 RESID 66 (H): -2.092 0.257 ----- -1.871 -2.243 0.486 RESID 67 (L): -1.285 0.385 ----- 0.245 0.684 0.664 RESID 68 (K): -2.101 0.222 ----- -0.015 1.654 0.571 RESID 69 (E): 2.858 0.107 ----- -1.654 -0.605 0.087 RESID 70 (A): 2.630 -0.261 ----- -0.095 0.302 0.360 RESID 71 (I): -3.128 -0.468 ----- -0.396 -2.616 -0.449 RESID 72 (V): 2.313 -0.336 ----- 0.836 -0.143 -0.042 RESID 73 (E): 6.603 0.101 ----- 0.149 0.657 -0.252 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 58 Average Difference: -0.319 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 77 Average Difference: 0.002 +/- 0.421 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: 1.203 ppm Count: 67 Average Difference: 0.343 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 62 Average Difference: 0.063 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 58 Average Difference: -0.094 +/- 0.435 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 112.876 3.524 RESID 2 (T): HA 4.120 4.120 4.282 -0.162 RESID 2 (T): CA 62.100 62.100 63.189 -1.089 RESID 2 (T): CB 69.440 69.440 69.134 0.306 RESID 2 (T): H 8.150 8.150 8.536 -0.386 RESID 3 (R): HA 4.310 4.310 4.572 -0.262 RESID 3 (R): CA 55.750 55.750 55.981 -0.231 RESID 3 (R): CB 30.620 30.620 30.385 0.235 RESID 4 (W): N 123.300 123.300 121.758 1.542 RESID 4 (W): HA 4.480 4.480 4.830 -0.350 RESID 4 (W): CA 57.560 57.560 57.623 -0.063 RESID 4 (W): CB 29.490 29.490 30.022 -0.532 RESID 4 (W): H 8.108 8.108 8.097 0.011 RESID 5 (V): HA 4.570 4.570 4.291 0.279 RESID 5 (V): CB 30.840 30.840 32.129 -1.289 RESID 6 (P): HA 4.810 4.810 4.595 0.215 RESID 6 (P): CB 32.210 32.210 31.424 0.786 RESID 7 (T): HA 4.270 4.270 3.874 0.396 RESID 7 (T): CA 60.890 60.890 63.171 -2.281 RESID 7 (T): CB 70.140 70.140 68.871 1.269 RESID 8 (K): HA 4.440 4.440 4.463 -0.023 RESID 8 (K): CA 55.980 55.980 56.252 -0.272 RESID 8 (K): CB 35.050 35.050 32.550 2.500 RESID 10 (E): HA 4.580 4.580 4.158 0.422 RESID 10 (E): CA 55.570 55.570 57.148 -1.579 RESID 10 (E): CB 30.780 30.780 29.942 0.838 RESID 11 (E): N 122.500 122.500 123.078 -0.578 RESID 11 (E): HA 4.340 4.340 4.188 0.152 RESID 11 (E): CA 57.140 57.140 58.117 -0.977 RESID 11 (E): CB 29.400 29.400 30.184 -0.784 RESID 11 (E): H 8.271 8.271 8.752 -0.481 RESID 12 (K): HA 4.380 4.380 4.160 0.220 RESID 12 (K): CA 55.790 55.790 56.730 -0.940 RESID 12 (K): CB 33.600 33.600 34.036 -0.436 RESID 13 (Y): HA 5.560 5.560 4.658 0.902 RESID 13 (Y): CA 55.860 55.860 55.822 0.038 RESID 13 (Y): CB 42.440 42.440 39.915 2.525 RESID 14 (G): N 105.320 105.320 106.959 -1.639 RESID 14 (G): CA 45.240 45.240 44.223 1.017 RESID 14 (G): H 8.401 8.401 8.800 -0.399 RESID 15 (V): N 118.900 118.900 118.435 0.465 RESID 15 (V): HA 5.341 5.341 4.677 0.664 RESID 15 (V): CA 59.210 59.210 60.459 -1.249 RESID 15 (V): CB 35.740 35.740 35.798 -0.058 RESID 15 (V): H 8.851 8.851 8.835 0.016 RESID 16 (A): N 129.460 129.460 126.761 2.699 RESID 16 (A): HA 5.000 5.000 5.193 -0.193 RESID 16 (A): CA 52.000 52.000 50.099 1.901 RESID 16 (A): CB 19.330 19.330 20.736 -1.406 RESID 16 (A): H 9.113 9.113 8.461 0.652 RESID 17 (F): N 124.070 124.070 120.400 3.670 RESID 17 (F): HA 4.801 4.801 4.882 -0.081 RESID 17 (F): CA 56.230 56.230 55.966 0.264 RESID 17 (F): CB 40.000 40.000 38.688 1.312 RESID 17 (F): H 8.787 8.787 7.646 1.141 RESID 18 (Y): N 118.210 118.210 123.500 -5.290 RESID 18 (Y): HA 4.483 4.483 4.345 0.138 RESID 18 (Y): CA 55.300 55.300 57.261 -1.961 RESID 18 (Y): CB 42.810 42.810 41.902 0.908 RESID 18 (Y): H 7.281 7.281 7.656 -0.375 RESID 19 (N): N 116.800 116.800 119.156 -2.356 RESID 19 (N): HA 4.710 4.710 4.861 -0.151 RESID 19 (N): CA 52.940 52.940 52.819 0.121 RESID 19 (N): CB 39.060 39.060 38.336 0.725 RESID 19 (N): H 8.134 8.134 8.292 -0.158 RESID 20 (Y): N 122.190 122.190 122.546 -0.356 RESID 20 (Y): HA 4.687 4.687 4.711 -0.024 RESID 20 (Y): CA 57.720 57.720 57.108 0.612 RESID 20 (Y): CB 42.250 42.250 41.038 1.212 RESID 20 (Y): H 8.993 8.993 8.066 0.927 RESID 21 (D): N 128.520 128.520 124.524 3.996 RESID 21 (D): HA 4.790 4.790 4.611 0.179 RESID 21 (D): CA 52.370 52.370 51.751 0.619 RESID 21 (D): CB 41.130 41.130 44.519 -3.389 RESID 21 (D): H 7.838 7.838 8.178 -0.340 RESID 22 (A): N 125.240 125.240 123.005 2.235 RESID 22 (A): HA 4.051 4.051 4.213 -0.162 RESID 22 (A): CA 52.940 52.940 51.417 1.523 RESID 22 (A): CB 20.450 20.450 20.295 0.155 RESID 22 (A): H 8.103 8.103 8.087 0.016 RESID 23 (R): N 122.190 122.190 120.679 1.511 RESID 23 (R): HA 4.346 4.346 4.583 -0.237 RESID 23 (R): CA 55.490 55.490 55.251 0.239 RESID 23 (R): CB 30.700 30.700 30.810 -0.110 RESID 23 (R): H 8.887 8.887 8.721 0.166 RESID 24 (G): N 105.320 105.320 107.098 -1.778 RESID 24 (G): CA 44.500 44.500 44.802 -0.302 RESID 24 (G): H 7.258 7.258 7.487 -0.229 RESID 25 (A): N 122.190 122.190 121.409 0.781 RESID 25 (A): HA 4.166 4.166 4.201 -0.035 RESID 25 (A): CA 54.440 54.440 54.029 0.410 RESID 25 (A): CB 18.770 18.770 19.301 -0.531 RESID 25 (A): H 8.627 8.627 8.262 0.365 RESID 26 (D): N 114.690 114.690 116.775 -2.085 RESID 26 (D): HA 4.700 4.700 4.400 0.300 RESID 26 (D): CA 53.870 53.870 55.913 -2.043 RESID 26 (D): CB 40.390 40.390 41.223 -0.833 RESID 26 (D): H 8.955 8.955 8.733 0.222 RESID 27 (E): N 118.910 118.910 115.864 3.046 RESID 27 (E): HA 5.202 5.202 4.643 0.559 RESID 27 (E): CA 54.930 54.930 55.464 -0.534 RESID 27 (E): CB 32.880 32.880 33.465 -0.584 RESID 27 (E): H 7.537 7.537 7.387 0.150 RESID 28 (L): N 121.490 121.490 120.357 1.133 RESID 28 (L): HA 4.756 4.756 4.740 0.016 RESID 28 (L): CA 53.120 53.120 53.797 -0.677 RESID 28 (L): CB 44.500 44.500 45.303 -0.803 RESID 28 (L): H 8.890 8.890 8.593 0.297 RESID 29 (S): N 115.870 115.870 119.349 -3.479 RESID 29 (S): HA 5.009 5.009 4.345 0.664 RESID 29 (S): CA 58.470 58.470 58.285 0.185 RESID 29 (S): CB 63.690 63.690 64.035 -0.345 RESID 29 (S): H 7.948 7.948 8.372 -0.424 RESID 30 (L): N 121.260 121.260 124.708 -3.448 RESID 30 (L): HA 4.776 4.776 4.760 0.016 RESID 30 (L): CA 52.940 52.940 54.435 -1.495 RESID 30 (L): CB 46.370 46.370 45.703 0.667 RESID 30 (L): H 9.500 9.500 8.354 1.146 RESID 31 (Q): N 123.130 123.130 119.155 3.975 RESID 31 (Q): HA 5.065 5.065 5.319 -0.254 RESID 31 (Q): CA 52.940 52.940 53.492 -0.552 RESID 31 (Q): CB 31.190 31.190 33.506 -2.316 RESID 31 (Q): H 9.147 9.147 8.445 0.702 RESID 32 (I): N 120.790 120.790 119.932 0.858 RESID 32 (I): HA 3.032 3.032 4.101 -1.069 RESID 32 (I): CA 64.250 64.250 63.425 0.825 RESID 32 (I): CB 37.940 37.940 37.891 0.049 RESID 32 (I): H 8.016 8.016 8.360 -0.344 RESID 33 (G): N 115.870 115.870 115.439 0.431 RESID 33 (G): CA 44.500 44.500 44.960 -0.460 RESID 33 (G): H 8.775 8.775 9.007 -0.232 RESID 34 (D): N 122.430 122.430 122.007 0.423 RESID 34 (D): HA 4.634 4.634 4.988 -0.354 RESID 34 (D): CA 55.860 55.860 53.839 2.021 RESID 34 (D): CB 41.310 41.310 42.212 -0.902 RESID 34 (D): H 8.686 8.686 7.671 1.015 RESID 35 (T): N 117.980 117.980 116.976 1.004 RESID 35 (T): HA 5.154 5.154 4.878 0.276 RESID 35 (T): CA 61.450 61.450 61.533 -0.083 RESID 35 (T): CB 69.090 69.090 70.302 -1.212 RESID 35 (T): H 8.392 8.392 8.453 -0.061 RESID 36 (V): N 118.200 118.200 118.217 -0.017 RESID 36 (V): HA 5.152 5.152 4.552 0.600 RESID 36 (V): CA 57.910 57.910 60.058 -2.148 RESID 36 (V): CB 34.190 34.190 34.936 -0.746 RESID 36 (V): H 9.016 9.016 8.654 0.362 RESID 37 (H): N 122.190 122.190 125.206 -3.016 RESID 37 (H): HA 4.811 4.811 4.957 -0.146 RESID 37 (H): CA 52.560 52.560 53.335 -0.775 RESID 37 (H): CB 31.260 31.260 30.935 0.325 RESID 37 (H): H 8.491 8.491 8.084 0.407 RESID 38 (I): N 126.650 126.650 127.469 -0.819 RESID 38 (I): HA 3.750 3.750 3.938 -0.188 RESID 38 (I): CA 61.640 61.640 62.041 -0.401 RESID 38 (I): CB 38.880 38.880 38.079 0.801 RESID 38 (I): H 8.638 8.638 8.812 -0.174 RESID 39 (L): N 126.180 126.180 123.884 2.296 RESID 39 (L): HA 4.380 4.380 4.823 -0.443 RESID 39 (L): CA 55.490 55.490 54.911 0.579 RESID 39 (L): CB 43.750 43.750 43.880 -0.130 RESID 39 (L): H 9.163 9.163 8.482 0.681 RESID 40 (E): N 115.160 115.160 117.093 -1.933 RESID 40 (E): HA 5.020 5.020 4.766 0.254 RESID 40 (E): CA 55.090 55.090 55.370 -0.279 RESID 40 (E): CB 35.730 35.730 33.807 1.923 RESID 40 (E): H 7.852 7.852 7.699 0.153 RESID 41 (T): HA 4.270 4.270 4.309 -0.039 RESID 41 (T): CA 61.250 61.250 59.478 1.772 RESID 41 (T): CB 71.410 71.410 70.349 1.062 RESID 42 (Y): HA 4.550 4.550 4.304 0.246 RESID 43 (E): N 124.100 124.100 119.964 4.136 RESID 43 (E): HA 3.740 3.740 4.591 -0.851 RESID 43 (E): H 8.590 8.590 8.417 0.173 RESID 44 (G): N 110.789 110.789 111.197 -0.408 RESID 44 (G): CA 45.440 45.440 45.682 -0.242 RESID 44 (G): H 8.432 8.432 8.583 -0.151 RESID 45 (W): HA 4.690 4.690 4.664 0.026 RESID 45 (W): CA 57.550 57.550 55.874 1.675 RESID 46 (Y): HA 5.600 5.600 4.554 1.046 RESID 46 (Y): CA 54.060 54.060 54.762 -0.702 RESID 46 (Y): CB 42.650 42.650 41.512 1.138 RESID 47 (R): N 118.100 118.100 120.722 -2.622 RESID 47 (R): HA 5.094 5.094 4.920 0.174 RESID 47 (R): CA 54.060 54.060 54.653 -0.592 RESID 47 (R): CB 33.250 33.250 33.718 -0.468 RESID 47 (R): H 8.492 8.492 8.195 0.297 RESID 48 (G): N 114.000 114.000 113.031 0.969 RESID 48 (G): CA 46.560 46.560 45.062 1.498 RESID 48 (G): H 9.183 9.183 8.911 0.272 RESID 49 (Y): N 116.100 116.100 115.007 1.093 RESID 49 (Y): HA 5.373 5.373 5.195 0.178 RESID 49 (Y): CA 55.110 55.110 55.867 -0.757 RESID 49 (Y): CB 40.750 40.750 40.078 0.672 RESID 49 (Y): H 8.194 8.194 7.999 0.195 RESID 50 (T): N 112.350 112.350 116.970 -4.620 RESID 50 (T): HA 5.105 5.105 4.495 0.610 RESID 50 (T): CA 59.770 59.770 62.051 -2.281 RESID 50 (T): CB 69.460 69.460 69.744 -0.284 RESID 50 (T): H 9.441 9.441 8.564 0.877 RESID 51 (L): N 121.260 121.260 121.407 -0.147 RESID 51 (L): HA 4.236 4.236 4.122 0.114 RESID 51 (L): CA 56.790 56.790 57.325 -0.535 RESID 51 (L): CB 40.000 40.000 40.988 -0.988 RESID 51 (L): H 8.310 8.310 8.502 -0.192 RESID 52 (R): N 116.570 116.570 117.287 -0.717 RESID 52 (R): HA 4.250 4.250 4.216 0.034 RESID 52 (R): CA 57.350 57.350 57.087 0.263 RESID 52 (R): CB 30.510 30.510 30.670 -0.160 RESID 52 (R): H 8.047 8.047 8.361 -0.314 RESID 53 (K): N 122.660 122.660 119.878 2.782 RESID 53 (K): HA 4.616 4.616 4.572 0.044 RESID 53 (K): CA 54.620 54.620 55.306 -0.686 RESID 53 (K): CB 32.860 32.860 32.149 0.711 RESID 53 (K): H 7.649 7.649 7.353 0.296 RESID 54 (K): N 125.010 125.010 120.820 4.190 RESID 54 (K): HA 4.090 4.090 4.105 -0.015 RESID 54 (K): CA 58.470 58.470 58.643 -0.173 RESID 54 (K): CB 32.130 32.130 32.651 -0.521 RESID 54 (K): H 8.496 8.496 8.430 0.066 RESID 55 (S): N 110.240 110.240 113.770 -3.530 RESID 55 (S): HA 4.122 4.122 4.304 -0.182 RESID 55 (S): CA 58.960 58.960 59.466 -0.506 RESID 55 (S): CB 63.310 63.310 63.443 -0.133 RESID 55 (S): H 7.857 7.857 8.236 -0.379 RESID 56 (K): N 124.070 124.070 121.044 3.026 RESID 56 (K): HA 4.668 4.668 4.336 0.332 RESID 56 (K): CA 54.810 54.810 56.303 -1.493 RESID 56 (K): CB 33.250 33.250 33.221 0.029 RESID 56 (K): H 7.473 7.473 7.917 -0.444 RESID 57 (K): N 125.940 125.940 123.234 2.706 RESID 57 (K): HA 5.341 5.341 4.850 0.491 RESID 57 (K): CA 54.620 54.620 54.704 -0.084 RESID 57 (K): CB 34.240 34.240 35.547 -1.307 RESID 57 (K): H 8.474 8.474 8.291 0.183 RESID 58 (G): N 109.540 109.540 111.495 -1.955 RESID 58 (G): CA 45.620 45.620 45.101 0.519 RESID 58 (G): H 9.075 9.075 8.988 0.087 RESID 59 (I): N 113.900 113.900 115.227 -1.327 RESID 59 (I): HA 6.000 6.000 5.029 0.971 RESID 59 (I): CA 59.590 59.590 58.624 0.966 RESID 59 (I): CB 41.140 41.140 41.502 -0.362 RESID 59 (I): H 8.628 8.628 8.232 0.396 RESID 60 (F): N 117.040 117.040 116.826 0.214 RESID 60 (F): HA 5.120 5.120 5.502 -0.382 RESID 60 (F): CA 54.060 54.060 54.870 -0.810 RESID 60 (F): CB 37.190 37.190 39.950 -2.760 RESID 60 (F): H 8.724 8.724 8.347 0.377 RESID 61 (P): HA 3.480 3.480 4.677 -1.197 RESID 61 (P): CA 62.200 62.200 62.320 -0.120 RESID 61 (P): CB 31.190 31.190 32.796 -1.606 RESID 62 (A): N 124.770 124.770 126.870 -2.100 RESID 62 (A): HA 3.710 3.710 4.008 -0.298 RESID 62 (A): CA 54.370 54.370 54.242 0.128 RESID 62 (A): CB 17.650 17.650 18.211 -0.561 RESID 62 (A): H 7.898 7.898 8.351 -0.453 RESID 63 (S): N 109.700 109.700 115.236 -5.536 RESID 63 (S): HA 4.200 4.200 4.096 0.104 RESID 63 (S): CA 59.400 59.400 61.122 -1.722 RESID 63 (S): CB 62.380 62.380 62.960 -0.580 RESID 63 (S): H 8.030 8.030 8.385 -0.355 RESID 64 (Y): N 120.300 120.300 112.039 8.261 RESID 64 (Y): HA 4.250 4.250 4.589 -0.339 RESID 64 (Y): CA 57.720 57.720 54.835 2.885 RESID 64 (Y): CB 37.560 37.560 37.542 0.018 RESID 64 (Y): H 7.128 7.128 6.972 0.156 RESID 65 (I): N 118.000 118.000 121.560 -3.560 RESID 65 (I): HA 4.810 4.810 4.557 0.253 RESID 65 (I): CA 56.980 56.980 59.394 -2.413 RESID 65 (I): CB 39.630 39.630 38.221 1.409 RESID 65 (I): H 7.671 7.671 7.275 0.396 RESID 66 (H): N 124.300 124.300 127.396 -3.096 RESID 66 (H): HA 5.130 5.130 4.908 0.222 RESID 66 (H): CA 53.060 53.060 54.644 -1.583 RESID 66 (H): CB 30.510 30.510 33.261 -2.751 RESID 66 (H): H 9.159 9.159 8.790 0.369 RESID 67 (L): N 127.580 127.580 127.812 -0.232 RESID 67 (L): HA 4.570 4.570 4.378 0.192 RESID 67 (L): CA 55.300 55.300 55.259 0.041 RESID 67 (L): CB 42.060 42.060 41.280 0.780 RESID 67 (L): H 8.992 8.992 8.537 0.455 RESID 68 (K): N 121.900 121.900 124.297 -2.397 RESID 68 (K): HA 4.490 4.490 4.745 -0.255 RESID 68 (K): CA 55.110 55.110 53.749 1.361 RESID 68 (K): CB 34.610 34.610 34.358 0.252 RESID 68 (K): H 8.499 8.499 8.191 0.308 RESID 69 (E): N 122.190 122.190 120.592 1.598 RESID 69 (E): HA 4.280 4.280 4.625 -0.345 RESID 69 (E): CA 56.610 56.610 55.336 1.274 RESID 69 (E): CB 30.330 30.330 28.795 1.535 RESID 69 (E): H 8.569 8.569 8.634 -0.065 RESID 70 (A): N 123.370 123.370 121.828 1.542 RESID 70 (A): HA 4.200 4.200 3.565 0.635 RESID 70 (A): CA 51.810 51.810 52.527 -0.717 RESID 70 (A): CB 19.700 19.700 17.236 2.464 RESID 70 (A): H 8.181 8.181 7.689 0.492 RESID 71 (I): N 120.080 120.080 115.451 4.629 RESID 71 (I): HA 4.070 4.070 4.289 -0.219 RESID 71 (I): CA 60.330 60.330 61.298 -0.968 RESID 71 (I): CB 38.690 38.690 39.066 -0.376 RESID 71 (I): H 7.776 7.776 8.095 -0.319 RESID 72 (V): N 124.540 124.540 121.327 3.213 RESID 72 (V): HA 4.070 4.070 4.319 -0.249 RESID 72 (V): CA 61.640 61.640 62.264 -0.624 RESID 72 (V): CB 32.690 32.690 31.706 0.984 RESID 72 (V): H 8.089 8.089 8.140 -0.051 RESID 73 (E): N 125.940 125.940 123.400 2.540 RESID 73 (E): HA 4.280 4.280 4.634 -0.354 RESID 73 (E): CA 56.610 56.610 56.205 0.405 RESID 73 (E): CB 30.710 30.710 29.658 1.052 RESID 73 (E): H 8.464 8.464 8.520 -0.056 N HA C CA CB H RESID 3 (R): ----- -0.262 ----- -0.231 0.235 ----- RESID 4 (W): 1.542 -0.350 ----- -0.063 -0.532 0.011 RESID 5 (V): ----- 0.279 ----- ----- -1.289 ----- RESID 6 (P): ----- 0.215 ----- ----- 0.786 ----- RESID 7 (T): ----- 0.396 ----- -2.281 1.269 ----- RESID 8 (K): ----- -0.023 ----- -0.272 2.500 ----- RESID 10 (E): ----- 0.422 ----- -1.579 0.838 ----- RESID 11 (E): -0.578 0.152 ----- -0.977 -0.784 -0.481 RESID 12 (K): ----- 0.220 ----- -0.940 -0.436 ----- RESID 13 (Y): ----- 0.902 ----- 0.038 2.525 ----- RESID 14 (G): -1.639 ----- ----- 1.017 ----- -0.399 RESID 15 (V): 0.465 0.664 ----- -1.249 -0.058 0.016 RESID 16 (A): 2.699 -0.193 ----- 1.901 -1.406 0.652 RESID 17 (F): 3.670 -0.081 ----- 0.264 1.312 1.141 RESID 18 (Y): -5.290 0.138 ----- -1.961 0.908 -0.375 RESID 19 (N): -2.356 -0.151 ----- 0.121 0.725 -0.158 RESID 20 (Y): -0.356 -0.024 ----- 0.612 1.212 0.927 RESID 21 (D): 3.996 0.179 ----- 0.619 -3.389 -0.340 RESID 22 (A): 2.235 -0.162 ----- 1.523 0.155 0.016 RESID 23 (R): 1.511 -0.237 ----- 0.239 -0.110 0.166 RESID 24 (G): -1.778 ----- ----- -0.302 ----- -0.229 RESID 25 (A): 0.781 -0.035 ----- 0.410 -0.531 0.365 RESID 26 (D): -2.085 0.300 ----- -2.043 -0.833 0.222 RESID 27 (E): 3.046 0.559 ----- -0.534 -0.584 0.150 RESID 28 (L): 1.133 0.016 ----- -0.677 -0.803 0.297 RESID 29 (S): -3.479 0.664 ----- 0.185 -0.345 -0.424 RESID 30 (L): -3.448 0.016 ----- -1.495 0.667 1.146 RESID 31 (Q): 3.975 -0.254 ----- -0.552 -2.316 0.702 RESID 32 (I): 0.858 -1.069 ----- 0.825 0.049 -0.344 RESID 33 (G): 0.431 ----- ----- -0.460 ----- -0.232 RESID 34 (D): 0.423 -0.354 ----- 2.021 -0.902 1.015 RESID 35 (T): 1.004 0.276 ----- -0.083 -1.212 -0.061 RESID 36 (V): -0.017 0.600 ----- -2.148 -0.746 0.362 RESID 37 (H): -3.016 -0.146 ----- -0.775 0.325 0.407 RESID 38 (I): -0.819 -0.188 ----- -0.401 0.801 -0.174 RESID 39 (L): 2.296 -0.443 ----- 0.579 -0.130 0.681 RESID 40 (E): -1.933 0.254 ----- -0.279 1.923 0.153 RESID 41 (T): ----- -0.039 ----- 1.772 1.062 ----- RESID 42 (Y): ----- 0.246 ----- ----- ----- ----- RESID 43 (E): 4.136 -0.851 ----- ----- ----- 0.173 RESID 44 (G): -0.408 ----- ----- -0.242 ----- -0.151 RESID 45 (W): ----- 0.026 ----- 1.675 ----- ----- RESID 46 (Y): ----- 1.046 ----- -0.702 1.138 ----- RESID 47 (R): -2.622 0.174 ----- -0.592 -0.468 0.297 RESID 48 (G): 0.969 ----- ----- 1.498 ----- 0.272 RESID 49 (Y): 1.093 0.178 ----- -0.757 0.672 0.195 RESID 50 (T): -4.620 0.610 ----- -2.281 -0.284 0.877 RESID 51 (L): -0.147 0.114 ----- -0.535 -0.988 -0.192 RESID 52 (R): -0.717 0.034 ----- 0.263 -0.160 -0.314 RESID 53 (K): 2.782 0.044 ----- -0.686 0.711 0.296 RESID 54 (K): 4.190 -0.015 ----- -0.173 -0.521 0.066 RESID 55 (S): -3.530 -0.182 ----- -0.506 -0.133 -0.379 RESID 56 (K): 3.026 0.332 ----- -1.493 0.029 -0.444 RESID 57 (K): 2.706 0.491 ----- -0.084 -1.307 0.183 RESID 58 (G): -1.955 ----- ----- 0.519 ----- 0.087 RESID 59 (I): -1.327 0.971 ----- 0.966 -0.362 0.396 RESID 60 (F): 0.214 -0.382 ----- -0.810 -2.760 0.377 RESID 61 (P): ----- -1.197 ----- -0.120 -1.606 ----- RESID 62 (A): -2.100 -0.298 ----- 0.128 -0.561 -0.453 RESID 63 (S): -5.536 0.104 ----- -1.722 -0.580 -0.355 RESID 64 (Y): 8.261 -0.339 ----- 2.885 0.018 0.156 RESID 65 (I): -3.560 0.253 ----- -2.413 1.409 0.396 RESID 66 (H): -3.096 0.222 ----- -1.583 -2.751 0.369 RESID 67 (L): -0.232 0.192 ----- 0.041 0.780 0.455 RESID 68 (K): -2.397 -0.255 ----- 1.361 0.252 0.308 RESID 69 (E): 1.598 -0.345 ----- 1.274 1.535 -0.065 RESID 70 (A): 1.542 0.635 ----- -0.717 2.464 0.492 RESID 71 (I): 4.629 -0.219 ----- -0.968 -0.376 -0.319 RESID 72 (V): 3.213 -0.249 ----- -0.624 0.984 -0.051 RESID 73 (E): 2.540 -0.354 ----- 0.405 1.052 -0.056 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 58 Average Difference: -0.266 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 77 Average Difference: -0.023 +/- 0.446 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: 1.145 ppm Count: 67 Average Difference: 0.213 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 62 Average Difference: 0.010 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 58 Average Difference: -0.128 +/- 0.420 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 114.422 1.978 RESID 2 (T): HA 4.120 4.120 4.554 -0.434 RESID 2 (T): CA 62.100 62.100 62.933 -0.833 RESID 2 (T): CB 69.440 69.440 69.592 -0.152 RESID 2 (T): H 8.150 8.150 9.070 -0.920 RESID 3 (R): HA 4.310 4.310 4.527 -0.217 RESID 3 (R): CA 55.750 55.750 56.426 -0.676 RESID 3 (R): CB 30.620 30.620 31.119 -0.499 RESID 4 (W): N 123.300 123.300 121.318 1.982 RESID 4 (W): HA 4.480 4.480 4.906 -0.426 RESID 4 (W): CA 57.560 57.560 56.152 1.408 RESID 4 (W): CB 29.490 29.490 30.707 -1.217 RESID 4 (W): H 8.108 8.108 7.952 0.156 RESID 5 (V): HA 4.570 4.570 3.838 0.732 RESID 5 (V): CB 30.840 30.840 30.730 0.110 RESID 6 (P): HA 4.810 4.810 4.596 0.214 RESID 6 (P): CB 32.210 32.210 32.050 0.160 RESID 7 (T): HA 4.270 4.270 4.330 -0.060 RESID 7 (T): CA 60.890 60.890 61.112 -0.222 RESID 7 (T): CB 70.140 70.140 69.673 0.467 RESID 8 (K): HA 4.440 4.440 4.156 0.284 RESID 8 (K): CA 55.980 55.980 56.126 -0.146 RESID 8 (K): CB 35.050 35.050 33.251 1.799 RESID 10 (E): HA 4.580 4.580 4.253 0.327 RESID 10 (E): CA 55.570 55.570 56.624 -1.054 RESID 10 (E): CB 30.780 30.780 30.312 0.468 RESID 11 (E): N 122.500 122.500 118.143 4.357 RESID 11 (E): HA 4.340 4.340 4.013 0.327 RESID 11 (E): CA 57.140 57.140 57.466 -0.326 RESID 11 (E): CB 29.400 29.400 29.855 -0.455 RESID 11 (E): H 8.271 8.271 8.594 -0.323 RESID 12 (K): HA 4.380 4.380 3.732 0.648 RESID 12 (K): CA 55.790 55.790 57.455 -1.665 RESID 12 (K): CB 33.600 33.600 32.444 1.156 RESID 13 (Y): HA 5.560 5.560 4.590 0.970 RESID 13 (Y): CA 55.860 55.860 55.244 0.616 RESID 13 (Y): CB 42.440 42.440 40.203 2.237 RESID 14 (G): N 105.320 105.320 106.902 -1.582 RESID 14 (G): CA 45.240 45.240 43.625 1.615 RESID 14 (G): H 8.401 8.401 9.121 -0.720 RESID 15 (V): N 118.900 118.900 118.436 0.464 RESID 15 (V): HA 5.341 5.341 4.491 0.850 RESID 15 (V): CA 59.210 59.210 60.756 -1.546 RESID 15 (V): CB 35.740 35.740 36.535 -0.795 RESID 15 (V): H 8.851 8.851 8.615 0.236 RESID 16 (A): N 129.460 129.460 126.145 3.315 RESID 16 (A): HA 5.000 5.000 5.559 -0.559 RESID 16 (A): CA 52.000 52.000 49.893 2.107 RESID 16 (A): CB 19.330 19.330 21.224 -1.894 RESID 16 (A): H 9.113 9.113 8.463 0.650 RESID 17 (F): N 124.070 124.070 122.525 1.545 RESID 17 (F): HA 4.801 4.801 4.876 -0.075 RESID 17 (F): CA 56.230 56.230 56.521 -0.291 RESID 17 (F): CB 40.000 40.000 38.594 1.406 RESID 17 (F): H 8.787 8.787 7.625 1.162 RESID 18 (Y): N 118.210 118.210 122.308 -4.098 RESID 18 (Y): HA 4.483 4.483 4.390 0.093 RESID 18 (Y): CA 55.300 55.300 57.453 -2.153 RESID 18 (Y): CB 42.810 42.810 42.075 0.735 RESID 18 (Y): H 7.281 7.281 7.575 -0.294 RESID 19 (N): N 116.800 116.800 119.244 -2.444 RESID 19 (N): HA 4.710 4.710 4.806 -0.096 RESID 19 (N): CA 52.940 52.940 52.927 0.013 RESID 19 (N): CB 39.060 39.060 38.631 0.429 RESID 19 (N): H 8.134 8.134 8.208 -0.074 RESID 20 (Y): N 122.190 122.190 122.921 -0.731 RESID 20 (Y): HA 4.687 4.687 4.487 0.200 RESID 20 (Y): CA 57.720 57.720 58.608 -0.888 RESID 20 (Y): CB 42.250 42.250 39.692 2.558 RESID 20 (Y): H 8.993 8.993 7.906 1.087 RESID 21 (D): N 128.520 128.520 128.445 0.075 RESID 21 (D): HA 4.790 4.790 4.967 -0.177 RESID 21 (D): CA 52.370 52.370 53.233 -0.862 RESID 21 (D): CB 41.130 41.130 42.225 -1.095 RESID 21 (D): H 7.838 7.838 8.475 -0.637 RESID 22 (A): N 125.240 125.240 123.497 1.743 RESID 22 (A): HA 4.051 4.051 4.562 -0.511 RESID 22 (A): CA 52.940 52.940 52.565 0.375 RESID 22 (A): CB 20.450 20.450 19.908 0.542 RESID 22 (A): H 8.103 8.103 8.595 -0.492 RESID 23 (R): N 122.190 122.190 120.691 1.499 RESID 23 (R): HA 4.346 4.346 4.560 -0.214 RESID 23 (R): CA 55.490 55.490 55.690 -0.199 RESID 23 (R): CB 30.700 30.700 31.487 -0.787 RESID 23 (R): H 8.887 8.887 8.976 -0.089 RESID 24 (G): N 105.320 105.320 106.385 -1.065 RESID 24 (G): CA 44.500 44.500 44.994 -0.494 RESID 24 (G): H 7.258 7.258 7.611 -0.352 RESID 25 (A): N 122.190 122.190 121.345 0.845 RESID 25 (A): HA 4.166 4.166 4.245 -0.079 RESID 25 (A): CA 54.440 54.440 53.897 0.543 RESID 25 (A): CB 18.770 18.770 19.459 -0.689 RESID 25 (A): H 8.627 8.627 8.334 0.293 RESID 26 (D): N 114.690 114.690 117.014 -2.324 RESID 26 (D): HA 4.700 4.700 4.438 0.262 RESID 26 (D): CA 53.870 53.870 55.969 -2.099 RESID 26 (D): CB 40.390 40.390 40.991 -0.601 RESID 26 (D): H 8.955 8.955 8.682 0.273 RESID 27 (E): N 118.910 118.910 116.984 1.926 RESID 27 (E): HA 5.202 5.202 4.483 0.719 RESID 27 (E): CA 54.930 54.930 55.429 -0.499 RESID 27 (E): CB 32.880 32.880 32.092 0.788 RESID 27 (E): H 7.537 7.537 7.848 -0.311 RESID 28 (L): N 121.490 121.490 120.386 1.104 RESID 28 (L): HA 4.756 4.756 4.684 0.072 RESID 28 (L): CA 53.120 53.120 53.754 -0.634 RESID 28 (L): CB 44.500 44.500 45.645 -1.145 RESID 28 (L): H 8.890 8.890 8.415 0.475 RESID 29 (S): N 115.870 115.870 119.485 -3.615 RESID 29 (S): HA 5.009 5.009 4.800 0.209 RESID 29 (S): CA 58.470 58.470 58.318 0.152 RESID 29 (S): CB 63.690 63.690 63.445 0.245 RESID 29 (S): H 7.948 7.948 8.483 -0.535 RESID 30 (L): N 121.260 121.260 125.599 -4.339 RESID 30 (L): HA 4.776 4.776 4.775 0.001 RESID 30 (L): CA 52.940 52.940 54.055 -1.115 RESID 30 (L): CB 46.370 46.370 45.304 1.066 RESID 30 (L): H 9.500 9.500 8.224 1.276 RESID 31 (Q): N 123.130 123.130 118.551 4.579 RESID 31 (Q): HA 5.065 5.065 5.385 -0.320 RESID 31 (Q): CA 52.940 52.940 53.250 -0.310 RESID 31 (Q): CB 31.190 31.190 33.316 -2.126 RESID 31 (Q): H 9.147 9.147 8.186 0.961 RESID 32 (I): N 120.790 120.790 120.072 0.718 RESID 32 (I): HA 3.032 3.032 4.076 -1.044 RESID 32 (I): CA 64.250 64.250 63.403 0.847 RESID 32 (I): CB 37.940 37.940 37.790 0.150 RESID 32 (I): H 8.016 8.016 8.316 -0.300 RESID 33 (G): N 115.870 115.870 115.489 0.381 RESID 33 (G): CA 44.500 44.500 44.668 -0.168 RESID 33 (G): H 8.775 8.775 9.032 -0.257 RESID 34 (D): N 122.430 122.430 122.305 0.125 RESID 34 (D): HA 4.634 4.634 4.927 -0.293 RESID 34 (D): CA 55.860 55.860 54.035 1.825 RESID 34 (D): CB 41.310 41.310 42.426 -1.117 RESID 34 (D): H 8.686 8.686 7.853 0.833 RESID 35 (T): N 117.980 117.980 117.181 0.799 RESID 35 (T): HA 5.154 5.154 4.773 0.381 RESID 35 (T): CA 61.450 61.450 62.010 -0.560 RESID 35 (T): CB 69.090 69.090 69.906 -0.816 RESID 35 (T): H 8.392 8.392 8.514 -0.122 RESID 36 (V): N 118.200 118.200 117.610 0.590 RESID 36 (V): HA 5.152 5.152 4.506 0.646 RESID 36 (V): CA 57.910 57.910 59.772 -1.862 RESID 36 (V): CB 34.190 34.190 34.816 -0.626 RESID 36 (V): H 9.016 9.016 8.667 0.349 RESID 37 (H): N 122.190 122.190 125.810 -3.620 RESID 37 (H): HA 4.811 4.811 4.906 -0.095 RESID 37 (H): CA 52.560 52.560 54.013 -1.453 RESID 37 (H): CB 31.260 31.260 29.783 1.477 RESID 37 (H): H 8.491 8.491 7.971 0.520 RESID 38 (I): N 126.650 126.650 128.307 -1.657 RESID 38 (I): HA 3.750 3.750 3.885 -0.135 RESID 38 (I): CA 61.640 61.640 62.901 -1.261 RESID 38 (I): CB 38.880 38.880 37.310 1.570 RESID 38 (I): H 8.638 8.638 8.618 0.020 RESID 39 (L): N 126.180 126.180 129.294 -3.114 RESID 39 (L): HA 4.380 4.380 4.576 -0.196 RESID 39 (L): CA 55.490 55.490 56.551 -1.061 RESID 39 (L): CB 43.750 43.750 44.079 -0.329 RESID 39 (L): H 9.163 9.163 8.994 0.169 RESID 40 (E): N 115.160 115.160 114.810 0.350 RESID 40 (E): HA 5.020 5.020 4.738 0.282 RESID 40 (E): CA 55.090 55.090 54.775 0.315 RESID 40 (E): CB 35.730 35.730 33.717 2.013 RESID 40 (E): H 7.852 7.852 8.233 -0.381 RESID 41 (T): HA 4.270 4.270 4.577 -0.307 RESID 41 (T): CA 61.250 61.250 59.967 1.283 RESID 41 (T): CB 71.410 71.410 69.717 1.693 RESID 42 (Y): HA 4.550 4.550 4.532 0.018 RESID 43 (E): N 124.100 124.100 121.225 2.875 RESID 43 (E): HA 3.740 3.740 4.594 -0.854 RESID 43 (E): H 8.590 8.590 8.593 -0.003 RESID 44 (G): N 110.789 110.789 113.545 -2.756 RESID 44 (G): CA 45.440 45.440 45.711 -0.271 RESID 44 (G): H 8.432 8.432 8.789 -0.357 RESID 45 (W): HA 4.690 4.690 4.601 0.089 RESID 45 (W): CA 57.550 57.550 55.863 1.687 RESID 46 (Y): HA 5.600 5.600 5.129 0.471 RESID 46 (Y): CA 54.060 54.060 54.605 -0.545 RESID 46 (Y): CB 42.650 42.650 41.039 1.611 RESID 47 (R): N 118.100 118.100 122.162 -4.062 RESID 47 (R): HA 5.094 5.094 4.730 0.364 RESID 47 (R): CA 54.060 54.060 54.597 -0.537 RESID 47 (R): CB 33.250 33.250 33.274 -0.024 RESID 47 (R): H 8.492 8.492 8.636 -0.144 RESID 48 (G): N 114.000 114.000 111.849 2.151 RESID 48 (G): CA 46.560 46.560 45.605 0.956 RESID 48 (G): H 9.183 9.183 9.013 0.170 RESID 49 (Y): N 116.100 116.100 115.128 0.972 RESID 49 (Y): HA 5.373 5.373 5.223 0.150 RESID 49 (Y): CA 55.110 55.110 55.746 -0.636 RESID 49 (Y): CB 40.750 40.750 40.607 0.143 RESID 49 (Y): H 8.194 8.194 8.039 0.155 RESID 50 (T): N 112.350 112.350 116.166 -3.816 RESID 50 (T): HA 5.105 5.105 4.489 0.616 RESID 50 (T): CA 59.770 59.770 60.937 -1.167 RESID 50 (T): CB 69.460 69.460 69.794 -0.334 RESID 50 (T): H 9.441 9.441 8.829 0.612 RESID 51 (L): N 121.260 121.260 120.815 0.445 RESID 51 (L): HA 4.236 4.236 4.143 0.093 RESID 51 (L): CA 56.790 56.790 56.816 -0.026 RESID 51 (L): CB 40.000 40.000 41.086 -1.086 RESID 51 (L): H 8.310 8.310 7.925 0.385 RESID 52 (R): N 116.570 116.570 118.598 -2.028 RESID 52 (R): HA 4.250 4.250 4.134 0.116 RESID 52 (R): CA 57.350 57.350 58.513 -1.163 RESID 52 (R): CB 30.510 30.510 30.380 0.130 RESID 52 (R): H 8.047 8.047 8.426 -0.379 RESID 53 (K): N 122.660 122.660 117.242 5.418 RESID 53 (K): HA 4.616 4.616 4.645 -0.029 RESID 53 (K): CA 54.620 54.620 55.366 -0.746 RESID 53 (K): CB 32.860 32.860 31.535 1.325 RESID 53 (K): H 7.649 7.649 8.014 -0.365 RESID 54 (K): N 125.010 125.010 120.972 4.038 RESID 54 (K): HA 4.090 4.090 4.310 -0.220 RESID 54 (K): CA 58.470 58.470 58.697 -0.227 RESID 54 (K): CB 32.130 32.130 32.444 -0.314 RESID 54 (K): H 8.496 8.496 8.435 0.061 RESID 55 (S): N 110.240 110.240 115.337 -5.097 RESID 55 (S): HA 4.122 4.122 4.176 -0.054 RESID 55 (S): CA 58.960 58.960 60.213 -1.253 RESID 55 (S): CB 63.310 63.310 63.145 0.165 RESID 55 (S): H 7.857 7.857 8.133 -0.276 RESID 56 (K): N 124.070 124.070 123.458 0.612 RESID 56 (K): HA 4.668 4.668 4.206 0.462 RESID 56 (K): CA 54.810 54.810 56.151 -1.341 RESID 56 (K): CB 33.250 33.250 32.564 0.686 RESID 56 (K): H 7.473 7.473 8.009 -0.536 RESID 57 (K): N 125.940 125.940 125.269 0.671 RESID 57 (K): HA 5.341 5.341 4.652 0.689 RESID 57 (K): CA 54.620 54.620 55.951 -1.331 RESID 57 (K): CB 34.240 34.240 34.732 -0.492 RESID 57 (K): H 8.474 8.474 8.143 0.331 RESID 58 (G): N 109.540 109.540 108.015 1.525 RESID 58 (G): CA 45.620 45.620 44.783 0.837 RESID 58 (G): H 9.075 9.075 8.548 0.527 RESID 59 (I): N 113.900 113.900 115.379 -1.479 RESID 59 (I): HA 6.000 6.000 4.871 1.129 RESID 59 (I): CA 59.590 59.590 58.425 1.165 RESID 59 (I): CB 41.140 41.140 40.707 0.433 RESID 59 (I): H 8.628 8.628 7.728 0.900 RESID 60 (F): N 117.040 117.040 116.798 0.242 RESID 60 (F): HA 5.120 5.120 5.303 -0.183 RESID 60 (F): CA 54.060 54.060 54.511 -0.451 RESID 60 (F): CB 37.190 37.190 39.781 -2.591 RESID 60 (F): H 8.724 8.724 8.549 0.175 RESID 61 (P): HA 3.480 3.480 4.671 -1.191 RESID 61 (P): CA 62.200 62.200 62.173 0.027 RESID 61 (P): CB 31.190 31.190 32.574 -1.384 RESID 62 (A): N 124.770 124.770 125.929 -1.159 RESID 62 (A): HA 3.710 3.710 4.000 -0.290 RESID 62 (A): CA 54.370 54.370 54.251 0.119 RESID 62 (A): CB 17.650 17.650 17.933 -0.283 RESID 62 (A): H 7.898 7.898 8.296 -0.398 RESID 63 (S): N 109.700 109.700 113.928 -4.228 RESID 63 (S): HA 4.200 4.200 4.222 -0.022 RESID 63 (S): CA 59.400 59.400 60.159 -0.759 RESID 63 (S): CB 62.380 62.380 62.659 -0.279 RESID 63 (S): H 8.030 8.030 8.166 -0.136 RESID 64 (Y): N 120.300 120.300 115.291 5.009 RESID 64 (Y): HA 4.250 4.250 4.309 -0.059 RESID 64 (Y): CA 57.720 57.720 55.457 2.263 RESID 64 (Y): CB 37.560 37.560 37.730 -0.170 RESID 64 (Y): H 7.128 7.128 6.836 0.292 RESID 65 (I): N 118.000 118.000 121.197 -3.197 RESID 65 (I): HA 4.810 4.810 5.015 -0.205 RESID 65 (I): CA 56.980 56.980 59.240 -2.260 RESID 65 (I): CB 39.630 39.630 39.546 0.084 RESID 65 (I): H 7.671 7.671 7.446 0.225 RESID 66 (H): N 124.300 124.300 127.174 -2.874 RESID 66 (H): HA 5.130 5.130 4.900 0.230 RESID 66 (H): CA 53.060 53.060 54.682 -1.622 RESID 66 (H): CB 30.510 30.510 33.198 -2.688 RESID 66 (H): H 9.159 9.159 8.868 0.291 RESID 67 (L): N 127.580 127.580 128.180 -0.600 RESID 67 (L): HA 4.570 4.570 4.303 0.267 RESID 67 (L): CA 55.300 55.300 56.445 -1.145 RESID 67 (L): CB 42.060 42.060 42.269 -0.209 RESID 67 (L): H 8.992 8.992 8.753 0.239 RESID 68 (K): N 121.900 121.900 122.568 -0.668 RESID 68 (K): HA 4.490 4.490 4.651 -0.161 RESID 68 (K): CA 55.110 55.110 54.403 0.708 RESID 68 (K): CB 34.610 34.610 36.013 -1.403 RESID 68 (K): H 8.499 8.499 8.393 0.105 RESID 69 (E): N 122.190 122.190 121.465 0.725 RESID 69 (E): HA 4.280 4.280 4.166 0.114 RESID 69 (E): CA 56.610 56.610 56.051 0.559 RESID 69 (E): CB 30.330 30.330 29.516 0.814 RESID 69 (E): H 8.569 8.569 8.638 -0.069 RESID 70 (A): N 123.370 123.370 127.845 -4.475 RESID 70 (A): HA 4.200 4.200 4.046 0.154 RESID 70 (A): CA 51.810 51.810 51.398 0.412 RESID 70 (A): CB 19.700 19.700 18.488 1.212 RESID 70 (A): H 8.181 8.181 8.007 0.174 RESID 71 (I): N 120.080 120.080 122.221 -2.141 RESID 71 (I): HA 4.070 4.070 4.177 -0.107 RESID 71 (I): CA 60.330 60.330 61.898 -1.569 RESID 71 (I): CB 38.690 38.690 38.380 0.310 RESID 71 (I): H 7.776 7.776 7.879 -0.103 RESID 72 (V): N 124.540 124.540 127.103 -2.563 RESID 72 (V): HA 4.070 4.070 4.211 -0.141 RESID 72 (V): CA 61.640 61.640 61.748 -0.108 RESID 72 (V): CB 32.690 32.690 30.983 1.707 RESID 72 (V): H 8.089 8.089 8.365 -0.276 RESID 73 (E): N 125.940 125.940 124.415 1.525 RESID 73 (E): HA 4.280 4.280 4.162 0.118 RESID 73 (E): CA 56.610 56.610 56.350 0.260 RESID 73 (E): CB 30.710 30.710 29.956 0.754 RESID 73 (E): H 8.464 8.464 8.601 -0.137 N HA C CA CB H RESID 3 (R): ----- -0.217 ----- -0.676 -0.499 ----- RESID 4 (W): 1.982 -0.426 ----- 1.408 -1.217 0.156 RESID 5 (V): ----- 0.732 ----- ----- 0.110 ----- RESID 6 (P): ----- 0.214 ----- ----- 0.160 ----- RESID 7 (T): ----- -0.060 ----- -0.222 0.467 ----- RESID 8 (K): ----- 0.284 ----- -0.146 1.799 ----- RESID 10 (E): ----- 0.327 ----- -1.054 0.468 ----- RESID 11 (E): 4.357 0.327 ----- -0.326 -0.455 -0.323 RESID 12 (K): ----- 0.648 ----- -1.665 1.156 ----- RESID 13 (Y): ----- 0.970 ----- 0.616 2.237 ----- RESID 14 (G): -1.582 ----- ----- 1.615 ----- -0.720 RESID 15 (V): 0.464 0.850 ----- -1.546 -0.795 0.236 RESID 16 (A): 3.315 -0.559 ----- 2.107 -1.894 0.650 RESID 17 (F): 1.545 -0.075 ----- -0.291 1.406 1.162 RESID 18 (Y): -4.098 0.093 ----- -2.153 0.735 -0.294 RESID 19 (N): -2.444 -0.096 ----- 0.013 0.429 -0.074 RESID 20 (Y): -0.731 0.200 ----- -0.888 2.558 1.087 RESID 21 (D): 0.075 -0.177 ----- -0.862 -1.095 -0.637 RESID 22 (A): 1.743 -0.511 ----- 0.375 0.542 -0.492 RESID 23 (R): 1.499 -0.214 ----- -0.199 -0.787 -0.089 RESID 24 (G): -1.065 ----- ----- -0.494 ----- -0.352 RESID 25 (A): 0.845 -0.079 ----- 0.543 -0.689 0.293 RESID 26 (D): -2.324 0.262 ----- -2.099 -0.601 0.273 RESID 27 (E): 1.926 0.719 ----- -0.499 0.788 -0.311 RESID 28 (L): 1.104 0.072 ----- -0.634 -1.145 0.475 RESID 29 (S): -3.615 0.209 ----- 0.152 0.245 -0.535 RESID 30 (L): -4.339 0.001 ----- -1.115 1.066 1.276 RESID 31 (Q): 4.579 -0.320 ----- -0.310 -2.126 0.961 RESID 32 (I): 0.718 -1.044 ----- 0.847 0.150 -0.300 RESID 33 (G): 0.381 ----- ----- -0.168 ----- -0.257 RESID 34 (D): 0.125 -0.293 ----- 1.825 -1.117 0.833 RESID 35 (T): 0.799 0.381 ----- -0.560 -0.816 -0.122 RESID 36 (V): 0.590 0.646 ----- -1.862 -0.626 0.349 RESID 37 (H): -3.620 -0.095 ----- -1.453 1.477 0.520 RESID 38 (I): -1.657 -0.135 ----- -1.261 1.570 0.020 RESID 39 (L): -3.114 -0.196 ----- -1.061 -0.329 0.169 RESID 40 (E): 0.350 0.282 ----- 0.315 2.013 -0.381 RESID 41 (T): ----- -0.307 ----- 1.283 1.693 ----- RESID 42 (Y): ----- 0.018 ----- ----- ----- ----- RESID 43 (E): 2.875 -0.854 ----- ----- ----- -0.003 RESID 44 (G): -2.756 ----- ----- -0.271 ----- -0.357 RESID 45 (W): ----- 0.089 ----- 1.687 ----- ----- RESID 46 (Y): ----- 0.471 ----- -0.545 1.611 ----- RESID 47 (R): -4.062 0.364 ----- -0.537 -0.024 -0.144 RESID 48 (G): 2.151 ----- ----- 0.956 ----- 0.170 RESID 49 (Y): 0.972 0.150 ----- -0.636 0.143 0.155 RESID 50 (T): -3.816 0.616 ----- -1.167 -0.334 0.612 RESID 51 (L): 0.445 0.093 ----- -0.026 -1.086 0.385 RESID 52 (R): -2.028 0.116 ----- -1.163 0.130 -0.379 RESID 53 (K): 5.418 -0.029 ----- -0.746 1.325 -0.365 RESID 54 (K): 4.038 -0.220 ----- -0.227 -0.314 0.061 RESID 55 (S): -5.097 -0.054 ----- -1.253 0.165 -0.276 RESID 56 (K): 0.612 0.462 ----- -1.341 0.686 -0.536 RESID 57 (K): 0.671 0.689 ----- -1.331 -0.492 0.331 RESID 58 (G): 1.525 ----- ----- 0.837 ----- 0.527 RESID 59 (I): -1.479 1.129 ----- 1.165 0.433 0.900 RESID 60 (F): 0.242 -0.183 ----- -0.451 -2.591 0.175 RESID 61 (P): ----- -1.191 ----- 0.027 -1.384 ----- RESID 62 (A): -1.159 -0.290 ----- 0.119 -0.283 -0.398 RESID 63 (S): -4.228 -0.022 ----- -0.759 -0.279 -0.136 RESID 64 (Y): 5.009 -0.059 ----- 2.263 -0.170 0.292 RESID 65 (I): -3.197 -0.205 ----- -2.260 0.084 0.225 RESID 66 (H): -2.874 0.230 ----- -1.622 -2.688 0.291 RESID 67 (L): -0.600 0.267 ----- -1.145 -0.209 0.239 RESID 68 (K): -0.668 -0.161 ----- 0.708 -1.403 0.105 RESID 69 (E): 0.725 0.114 ----- 0.559 0.814 -0.069 RESID 70 (A): -4.475 0.154 ----- 0.412 1.212 0.174 RESID 71 (I): -2.141 -0.107 ----- -1.569 0.310 -0.103 RESID 72 (V): -2.563 -0.141 ----- -0.108 1.707 -0.276 RESID 73 (E): 1.525 0.118 ----- 0.260 0.754 -0.137 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 58 Average Difference: 0.261 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 77 Average Difference: -0.025 +/- 0.454 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: 1.084 ppm Count: 67 Average Difference: 0.290 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 62 Average Difference: -0.078 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 58 Average Difference: -0.071 +/- 0.478 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 115.088 1.312 RESID 2 (T): HA 4.120 4.120 4.278 -0.158 RESID 2 (T): CA 62.100 62.100 62.616 -0.516 RESID 2 (T): CB 69.440 69.440 69.560 -0.120 RESID 2 (T): H 8.150 8.150 7.878 0.272 RESID 3 (R): HA 4.310 4.310 4.408 -0.098 RESID 3 (R): CA 55.750 55.750 56.292 -0.542 RESID 3 (R): CB 30.620 30.620 30.476 0.144 RESID 4 (W): N 123.300 123.300 122.703 0.597 RESID 4 (W): HA 4.480 4.480 4.702 -0.222 RESID 4 (W): CA 57.560 57.560 56.675 0.885 RESID 4 (W): CB 29.490 29.490 30.689 -1.199 RESID 4 (W): H 8.108 8.108 8.046 0.062 RESID 5 (V): HA 4.570 4.570 4.296 0.274 RESID 5 (V): CB 30.840 30.840 33.910 -3.070 RESID 6 (P): HA 4.810 4.810 4.468 0.342 RESID 6 (P): CB 32.210 32.210 32.653 -0.443 RESID 7 (T): HA 4.270 4.270 4.076 0.194 RESID 7 (T): CA 60.890 60.890 62.202 -1.312 RESID 7 (T): CB 70.140 70.140 68.262 1.878 RESID 8 (K): HA 4.440 4.440 4.323 0.117 RESID 8 (K): CA 55.980 55.980 56.590 -0.610 RESID 8 (K): CB 35.050 35.050 31.136 3.914 RESID 10 (E): HA 4.580 4.580 3.944 0.636 RESID 10 (E): CA 55.570 55.570 58.770 -3.200 RESID 10 (E): CB 30.780 30.780 29.276 1.504 RESID 11 (E): N 122.500 122.500 117.059 5.441 RESID 11 (E): HA 4.340 4.340 4.364 -0.024 RESID 11 (E): CA 57.140 57.140 55.404 1.736 RESID 11 (E): CB 29.400 29.400 30.979 -1.579 RESID 11 (E): H 8.271 8.271 8.215 0.056 RESID 12 (K): HA 4.380 4.380 3.977 0.403 RESID 12 (K): CA 55.790 55.790 58.611 -2.821 RESID 12 (K): CB 33.600 33.600 32.525 1.075 RESID 13 (Y): HA 5.560 5.560 4.548 1.012 RESID 13 (Y): CA 55.860 55.860 55.415 0.445 RESID 13 (Y): CB 42.440 42.440 39.873 2.567 RESID 14 (G): N 105.320 105.320 106.790 -1.470 RESID 14 (G): CA 45.240 45.240 44.621 0.619 RESID 14 (G): H 8.401 8.401 8.918 -0.517 RESID 15 (V): N 118.900 118.900 118.573 0.327 RESID 15 (V): HA 5.341 5.341 4.690 0.651 RESID 15 (V): CA 59.210 59.210 60.729 -1.519 RESID 15 (V): CB 35.740 35.740 36.345 -0.605 RESID 15 (V): H 8.851 8.851 8.863 -0.012 RESID 16 (A): N 129.460 129.460 124.993 4.467 RESID 16 (A): HA 5.000 5.000 5.382 -0.382 RESID 16 (A): CA 52.000 52.000 50.357 1.643 RESID 16 (A): CB 19.330 19.330 21.413 -2.083 RESID 16 (A): H 9.113 9.113 8.641 0.472 RESID 17 (F): N 124.070 124.070 122.215 1.855 RESID 17 (F): HA 4.801 4.801 5.053 -0.252 RESID 17 (F): CA 56.230 56.230 56.204 0.026 RESID 17 (F): CB 40.000 40.000 38.544 1.456 RESID 17 (F): H 8.787 8.787 8.018 0.769 RESID 18 (Y): N 118.210 118.210 122.785 -4.575 RESID 18 (Y): HA 4.483 4.483 4.379 0.104 RESID 18 (Y): CA 55.300 55.300 57.456 -2.156 RESID 18 (Y): CB 42.810 42.810 42.280 0.530 RESID 18 (Y): H 7.281 7.281 7.548 -0.267 RESID 19 (N): N 116.800 116.800 119.269 -2.469 RESID 19 (N): HA 4.710 4.710 4.830 -0.120 RESID 19 (N): CA 52.940 52.940 52.725 0.215 RESID 19 (N): CB 39.060 39.060 38.913 0.147 RESID 19 (N): H 8.134 8.134 8.136 -0.002 RESID 20 (Y): N 122.190 122.190 123.706 -1.516 RESID 20 (Y): HA 4.687 4.687 4.652 0.035 RESID 20 (Y): CA 57.720 57.720 56.411 1.309 RESID 20 (Y): CB 42.250 42.250 40.568 1.682 RESID 20 (Y): H 8.993 8.993 8.122 0.871 RESID 21 (D): N 128.520 128.520 124.881 3.639 RESID 21 (D): HA 4.790 4.790 4.711 0.079 RESID 21 (D): CA 52.370 52.370 52.105 0.265 RESID 21 (D): CB 41.130 41.130 42.460 -1.330 RESID 21 (D): H 7.838 7.838 8.364 -0.526 RESID 22 (A): N 125.240 125.240 125.190 0.050 RESID 22 (A): HA 4.051 4.051 4.085 -0.034 RESID 22 (A): CA 52.940 52.940 51.833 1.107 RESID 22 (A): CB 20.450 20.450 20.136 0.315 RESID 22 (A): H 8.103 8.103 8.193 -0.090 RESID 23 (R): N 122.190 122.190 121.683 0.507 RESID 23 (R): HA 4.346 4.346 4.303 0.043 RESID 23 (R): CA 55.490 55.490 56.482 -0.992 RESID 23 (R): CB 30.700 30.700 30.928 -0.228 RESID 23 (R): H 8.887 8.887 8.624 0.263 RESID 24 (G): N 105.320 105.320 106.160 -0.840 RESID 24 (G): CA 44.500 44.500 45.039 -0.539 RESID 24 (G): H 7.258 7.258 7.548 -0.290 RESID 25 (A): N 122.190 122.190 121.957 0.233 RESID 25 (A): HA 4.166 4.166 4.222 -0.056 RESID 25 (A): CA 54.440 54.440 53.869 0.571 RESID 25 (A): CB 18.770 18.770 19.121 -0.351 RESID 25 (A): H 8.627 8.627 8.372 0.255 RESID 26 (D): N 114.690 114.690 116.887 -2.197 RESID 26 (D): HA 4.700 4.700 4.406 0.294 RESID 26 (D): CA 53.870 53.870 56.466 -2.596 RESID 26 (D): CB 40.390 40.390 40.998 -0.608 RESID 26 (D): H 8.955 8.955 8.680 0.275 RESID 27 (E): N 118.910 118.910 116.745 2.165 RESID 27 (E): HA 5.202 5.202 4.634 0.568 RESID 27 (E): CA 54.930 54.930 55.587 -0.657 RESID 27 (E): CB 32.880 32.880 33.141 -0.261 RESID 27 (E): H 7.537 7.537 7.598 -0.061 RESID 28 (L): N 121.490 121.490 119.170 2.320 RESID 28 (L): HA 4.756 4.756 4.693 0.063 RESID 28 (L): CA 53.120 53.120 53.739 -0.619 RESID 28 (L): CB 44.500 44.500 45.777 -1.277 RESID 28 (L): H 8.890 8.890 8.741 0.149 RESID 29 (S): N 115.870 115.870 118.832 -2.962 RESID 29 (S): HA 5.009 5.009 4.396 0.613 RESID 29 (S): CA 58.470 58.470 58.270 0.200 RESID 29 (S): CB 63.690 63.690 63.234 0.456 RESID 29 (S): H 7.948 7.948 8.397 -0.449 RESID 30 (L): N 121.260 121.260 128.593 -7.333 RESID 30 (L): HA 4.776 4.776 4.744 0.032 RESID 30 (L): CA 52.940 52.940 53.664 -0.724 RESID 30 (L): CB 46.370 46.370 44.574 1.796 RESID 30 (L): H 9.500 9.500 8.267 1.233 RESID 31 (Q): N 123.130 123.130 119.646 3.484 RESID 31 (Q): HA 5.065 5.065 5.146 -0.081 RESID 31 (Q): CA 52.940 52.940 53.815 -0.875 RESID 31 (Q): CB 31.190 31.190 32.851 -1.661 RESID 31 (Q): H 9.147 9.147 8.458 0.689 RESID 32 (I): N 120.790 120.790 121.317 -0.527 RESID 32 (I): HA 3.032 3.032 4.074 -1.042 RESID 32 (I): CA 64.250 64.250 62.778 1.472 RESID 32 (I): CB 37.940 37.940 37.935 0.005 RESID 32 (I): H 8.016 8.016 8.204 -0.188 RESID 33 (G): N 115.870 115.870 114.941 0.929 RESID 33 (G): CA 44.500 44.500 44.705 -0.205 RESID 33 (G): H 8.775 8.775 8.793 -0.018 RESID 34 (D): N 122.430 122.430 122.605 -0.175 RESID 34 (D): HA 4.634 4.634 4.936 -0.302 RESID 34 (D): CA 55.860 55.860 53.753 2.107 RESID 34 (D): CB 41.310 41.310 42.040 -0.730 RESID 34 (D): H 8.686 8.686 7.819 0.867 RESID 35 (T): N 117.980 117.980 118.038 -0.058 RESID 35 (T): HA 5.154 5.154 4.744 0.410 RESID 35 (T): CA 61.450 61.450 62.175 -0.725 RESID 35 (T): CB 69.090 69.090 69.405 -0.315 RESID 35 (T): H 8.392 8.392 8.552 -0.160 RESID 36 (V): N 118.200 118.200 119.325 -1.125 RESID 36 (V): HA 5.152 5.152 4.558 0.594 RESID 36 (V): CA 57.910 57.910 60.102 -2.192 RESID 36 (V): CB 34.190 34.190 34.486 -0.296 RESID 36 (V): H 9.016 9.016 8.740 0.276 RESID 37 (H): N 122.190 122.190 126.496 -4.306 RESID 37 (H): HA 4.811 4.811 5.050 -0.239 RESID 37 (H): CA 52.560 52.560 54.000 -1.440 RESID 37 (H): CB 31.260 31.260 30.547 0.713 RESID 37 (H): H 8.491 8.491 8.956 -0.465 RESID 38 (I): N 126.650 126.650 127.023 -0.373 RESID 38 (I): HA 3.750 3.750 3.909 -0.159 RESID 38 (I): CA 61.640 61.640 63.257 -1.617 RESID 38 (I): CB 38.880 38.880 38.318 0.562 RESID 38 (I): H 8.638 8.638 8.741 -0.103 RESID 39 (L): N 126.180 126.180 126.284 -0.104 RESID 39 (L): HA 4.380 4.380 4.589 -0.209 RESID 39 (L): CA 55.490 55.490 54.835 0.655 RESID 39 (L): CB 43.750 43.750 44.565 -0.815 RESID 39 (L): H 9.163 9.163 8.863 0.300 RESID 40 (E): N 115.160 115.160 117.491 -2.331 RESID 40 (E): HA 5.020 5.020 4.496 0.524 RESID 40 (E): CA 55.090 55.090 55.447 -0.357 RESID 40 (E): CB 35.730 35.730 33.922 1.808 RESID 40 (E): H 7.852 7.852 8.372 -0.520 RESID 41 (T): HA 4.270 4.270 4.684 -0.414 RESID 41 (T): CA 61.250 61.250 59.909 1.341 RESID 41 (T): CB 71.410 71.410 70.900 0.510 RESID 42 (Y): HA 4.550 4.550 4.394 0.156 RESID 43 (E): N 124.100 124.100 119.982 4.118 RESID 43 (E): HA 3.740 3.740 4.128 -0.388 RESID 43 (E): H 8.590 8.590 8.276 0.314 RESID 44 (G): N 110.789 110.789 110.886 -0.097 RESID 44 (G): CA 45.440 45.440 45.154 0.286 RESID 44 (G): H 8.432 8.432 8.669 -0.237 RESID 45 (W): HA 4.690 4.690 4.541 0.149 RESID 45 (W): CA 57.550 57.550 56.328 1.222 RESID 46 (Y): HA 5.600 5.600 4.957 0.643 RESID 46 (Y): CA 54.060 54.060 54.542 -0.482 RESID 46 (Y): CB 42.650 42.650 41.468 1.182 RESID 47 (R): N 118.100 118.100 121.952 -3.852 RESID 47 (R): HA 5.094 5.094 5.090 0.004 RESID 47 (R): CA 54.060 54.060 54.306 -0.246 RESID 47 (R): CB 33.250 33.250 33.850 -0.600 RESID 47 (R): H 8.492 8.492 8.933 -0.441 RESID 48 (G): N 114.000 114.000 113.086 0.914 RESID 48 (G): CA 46.560 46.560 45.835 0.725 RESID 48 (G): H 9.183 9.183 9.035 0.148 RESID 49 (Y): N 116.100 116.100 115.831 0.269 RESID 49 (Y): HA 5.373 5.373 5.499 -0.126 RESID 49 (Y): CA 55.110 55.110 54.780 0.330 RESID 49 (Y): CB 40.750 40.750 40.597 0.153 RESID 49 (Y): H 8.194 8.194 7.911 0.283 RESID 50 (T): N 112.350 112.350 114.925 -2.575 RESID 50 (T): HA 5.105 5.105 4.713 0.392 RESID 50 (T): CA 59.770 59.770 61.381 -1.611 RESID 50 (T): CB 69.460 69.460 70.163 -0.703 RESID 50 (T): H 9.441 9.441 8.793 0.648 RESID 51 (L): N 121.260 121.260 121.113 0.147 RESID 51 (L): HA 4.236 4.236 4.208 0.028 RESID 51 (L): CA 56.790 56.790 57.465 -0.675 RESID 51 (L): CB 40.000 40.000 41.040 -1.040 RESID 51 (L): H 8.310 8.310 8.226 0.084 RESID 52 (R): N 116.570 116.570 118.050 -1.480 RESID 52 (R): HA 4.250 4.250 4.121 0.129 RESID 52 (R): CA 57.350 57.350 58.017 -0.667 RESID 52 (R): CB 30.510 30.510 30.485 0.025 RESID 52 (R): H 8.047 8.047 8.552 -0.505 RESID 53 (K): N 122.660 122.660 116.470 6.190 RESID 53 (K): HA 4.616 4.616 4.576 0.040 RESID 53 (K): CA 54.620 54.620 55.590 -0.970 RESID 53 (K): CB 32.860 32.860 32.831 0.029 RESID 53 (K): H 7.649 7.649 7.262 0.387 RESID 54 (K): N 125.010 125.010 123.461 1.549 RESID 54 (K): HA 4.090 4.090 4.059 0.031 RESID 54 (K): CA 58.470 58.470 58.417 0.053 RESID 54 (K): CB 32.130 32.130 31.640 0.490 RESID 54 (K): H 8.496 8.496 8.697 -0.201 RESID 55 (S): N 110.240 110.240 112.104 -1.864 RESID 55 (S): HA 4.122 4.122 4.239 -0.117 RESID 55 (S): CA 58.960 58.960 60.077 -1.117 RESID 55 (S): CB 63.310 63.310 63.016 0.294 RESID 55 (S): H 7.857 7.857 7.962 -0.105 RESID 56 (K): N 124.070 124.070 121.154 2.916 RESID 56 (K): HA 4.668 4.668 4.310 0.358 RESID 56 (K): CA 54.810 54.810 56.240 -1.430 RESID 56 (K): CB 33.250 33.250 33.513 -0.263 RESID 56 (K): H 7.473 7.473 7.325 0.148 RESID 57 (K): N 125.940 125.940 124.805 1.135 RESID 57 (K): HA 5.341 5.341 4.776 0.565 RESID 57 (K): CA 54.620 54.620 55.074 -0.454 RESID 57 (K): CB 34.240 34.240 35.419 -1.179 RESID 57 (K): H 8.474 8.474 8.346 0.128 RESID 58 (G): N 109.540 109.540 112.589 -3.049 RESID 58 (G): CA 45.620 45.620 44.559 1.061 RESID 58 (G): H 9.075 9.075 8.788 0.287 RESID 59 (I): N 113.900 113.900 115.500 -1.600 RESID 59 (I): HA 6.000 6.000 5.089 0.911 RESID 59 (I): CA 59.590 59.590 58.538 1.052 RESID 59 (I): CB 41.140 41.140 40.841 0.299 RESID 59 (I): H 8.628 8.628 8.191 0.437 RESID 60 (F): N 117.040 117.040 116.949 0.091 RESID 60 (F): HA 5.120 5.120 5.514 -0.394 RESID 60 (F): CA 54.060 54.060 55.023 -0.963 RESID 60 (F): CB 37.190 37.190 40.397 -3.207 RESID 60 (F): H 8.724 8.724 8.728 -0.004 RESID 61 (P): HA 3.480 3.480 4.634 -1.154 RESID 61 (P): CA 62.200 62.200 62.082 0.118 RESID 61 (P): CB 31.190 31.190 32.948 -1.758 RESID 62 (A): N 124.770 124.770 125.534 -0.764 RESID 62 (A): HA 3.710 3.710 3.987 -0.277 RESID 62 (A): CA 54.370 54.370 54.288 0.082 RESID 62 (A): CB 17.650 17.650 17.981 -0.331 RESID 62 (A): H 7.898 7.898 8.274 -0.376 RESID 63 (S): N 109.700 109.700 115.596 -5.896 RESID 63 (S): HA 4.200 4.200 4.208 -0.008 RESID 63 (S): CA 59.400 59.400 60.511 -1.111 RESID 63 (S): CB 62.380 62.380 62.427 -0.047 RESID 63 (S): H 8.030 8.030 8.460 -0.430 RESID 64 (Y): N 120.300 120.300 113.365 6.935 RESID 64 (Y): HA 4.250 4.250 4.417 -0.167 RESID 64 (Y): CA 57.720 57.720 54.494 3.226 RESID 64 (Y): CB 37.560 37.560 37.849 -0.289 RESID 64 (Y): H 7.128 7.128 6.857 0.271 RESID 65 (I): N 118.000 118.000 121.591 -3.591 RESID 65 (I): HA 4.810 4.810 4.721 0.089 RESID 65 (I): CA 56.980 56.980 59.810 -2.830 RESID 65 (I): CB 39.630 39.630 38.714 0.916 RESID 65 (I): H 7.671 7.671 7.356 0.315 RESID 66 (H): N 124.300 124.300 126.557 -2.257 RESID 66 (H): HA 5.130 5.130 4.885 0.245 RESID 66 (H): CA 53.060 53.060 55.278 -2.218 RESID 66 (H): CB 30.510 30.510 32.607 -2.097 RESID 66 (H): H 9.159 9.159 8.876 0.283 RESID 67 (L): N 127.580 127.580 127.613 -0.033 RESID 67 (L): HA 4.570 4.570 4.220 0.350 RESID 67 (L): CA 55.300 55.300 55.651 -0.351 RESID 67 (L): CB 42.060 42.060 41.435 0.625 RESID 67 (L): H 8.992 8.992 8.485 0.507 RESID 68 (K): N 121.900 121.900 123.639 -1.739 RESID 68 (K): HA 4.490 4.490 4.563 -0.073 RESID 68 (K): CA 55.110 55.110 55.137 -0.027 RESID 68 (K): CB 34.610 34.610 33.683 0.927 RESID 68 (K): H 8.499 8.499 8.208 0.291 RESID 69 (E): N 122.190 122.190 120.672 1.518 RESID 69 (E): HA 4.280 4.280 4.270 0.010 RESID 69 (E): CA 56.610 56.610 56.006 0.604 RESID 69 (E): CB 30.330 30.330 29.354 0.976 RESID 69 (E): H 8.569 8.569 8.643 -0.074 RESID 70 (A): N 123.370 123.370 129.530 -6.160 RESID 70 (A): HA 4.200 4.200 4.147 0.053 RESID 70 (A): CA 51.810 51.810 53.091 -1.281 RESID 70 (A): CB 19.700 19.700 18.979 0.721 RESID 70 (A): H 8.181 8.181 8.235 -0.054 RESID 71 (I): N 120.080 120.080 122.057 -1.977 RESID 71 (I): HA 4.070 4.070 4.503 -0.433 RESID 71 (I): CA 60.330 60.330 59.336 0.994 RESID 71 (I): CB 38.690 38.690 40.106 -1.417 RESID 71 (I): H 7.776 7.776 7.983 -0.207 RESID 72 (V): N 124.540 124.540 124.104 0.436 RESID 72 (V): HA 4.070 4.070 4.218 -0.148 RESID 72 (V): CA 61.640 61.640 62.660 -1.020 RESID 72 (V): CB 32.690 32.690 32.473 0.217 RESID 72 (V): H 8.089 8.089 8.131 -0.042 RESID 73 (E): N 125.940 125.940 127.963 -2.023 RESID 73 (E): HA 4.280 4.280 4.579 -0.299 RESID 73 (E): CA 56.610 56.610 56.107 0.503 RESID 73 (E): CB 30.710 30.710 30.647 0.063 RESID 73 (E): H 8.464 8.464 8.645 -0.181 N HA C CA CB H RESID 3 (R): ----- -0.098 ----- -0.542 0.144 ----- RESID 4 (W): 0.597 -0.222 ----- 0.885 -1.199 0.062 RESID 5 (V): ----- 0.274 ----- ----- -3.070 ----- RESID 6 (P): ----- 0.342 ----- ----- -0.443 ----- RESID 7 (T): ----- 0.194 ----- -1.312 1.878 ----- RESID 8 (K): ----- 0.117 ----- -0.610 3.914 ----- RESID 10 (E): ----- 0.636 ----- -3.200 1.504 ----- RESID 11 (E): 5.441 -0.024 ----- 1.736 -1.579 0.056 RESID 12 (K): ----- 0.403 ----- -2.821 1.075 ----- RESID 13 (Y): ----- 1.012 ----- 0.445 2.567 ----- RESID 14 (G): -1.470 ----- ----- 0.619 ----- -0.517 RESID 15 (V): 0.327 0.651 ----- -1.519 -0.605 -0.012 RESID 16 (A): 4.467 -0.382 ----- 1.643 -2.083 0.472 RESID 17 (F): 1.855 -0.252 ----- 0.026 1.456 0.769 RESID 18 (Y): -4.575 0.104 ----- -2.156 0.530 -0.267 RESID 19 (N): -2.469 -0.120 ----- 0.215 0.147 -0.002 RESID 20 (Y): -1.516 0.035 ----- 1.309 1.682 0.871 RESID 21 (D): 3.639 0.079 ----- 0.265 -1.330 -0.526 RESID 22 (A): 0.050 -0.034 ----- 1.107 0.315 -0.090 RESID 23 (R): 0.507 0.043 ----- -0.992 -0.228 0.263 RESID 24 (G): -0.840 ----- ----- -0.539 ----- -0.290 RESID 25 (A): 0.233 -0.056 ----- 0.571 -0.351 0.255 RESID 26 (D): -2.197 0.294 ----- -2.596 -0.608 0.275 RESID 27 (E): 2.165 0.568 ----- -0.657 -0.261 -0.061 RESID 28 (L): 2.320 0.063 ----- -0.619 -1.277 0.149 RESID 29 (S): -2.962 0.613 ----- 0.200 0.456 -0.449 RESID 30 (L): -7.333 0.032 ----- -0.724 1.796 1.233 RESID 31 (Q): 3.484 -0.081 ----- -0.875 -1.661 0.689 RESID 32 (I): -0.527 -1.042 ----- 1.472 0.005 -0.188 RESID 33 (G): 0.929 ----- ----- -0.205 ----- -0.018 RESID 34 (D): -0.175 -0.302 ----- 2.107 -0.730 0.867 RESID 35 (T): -0.058 0.410 ----- -0.725 -0.315 -0.160 RESID 36 (V): -1.125 0.594 ----- -2.192 -0.296 0.276 RESID 37 (H): -4.306 -0.239 ----- -1.440 0.713 -0.465 RESID 38 (I): -0.373 -0.159 ----- -1.617 0.562 -0.103 RESID 39 (L): -0.104 -0.209 ----- 0.655 -0.815 0.300 RESID 40 (E): -2.331 0.524 ----- -0.357 1.808 -0.520 RESID 41 (T): ----- -0.414 ----- 1.341 0.510 ----- RESID 42 (Y): ----- 0.156 ----- ----- ----- ----- RESID 43 (E): 4.118 -0.388 ----- ----- ----- 0.314 RESID 44 (G): -0.097 ----- ----- 0.286 ----- -0.237 RESID 45 (W): ----- 0.149 ----- 1.222 ----- ----- RESID 46 (Y): ----- 0.643 ----- -0.482 1.182 ----- RESID 47 (R): -3.852 0.004 ----- -0.246 -0.600 -0.441 RESID 48 (G): 0.914 ----- ----- 0.725 ----- 0.148 RESID 49 (Y): 0.269 -0.126 ----- 0.330 0.153 0.283 RESID 50 (T): -2.575 0.392 ----- -1.611 -0.703 0.648 RESID 51 (L): 0.147 0.028 ----- -0.675 -1.040 0.084 RESID 52 (R): -1.480 0.129 ----- -0.667 0.025 -0.505 RESID 53 (K): 6.190 0.040 ----- -0.970 0.029 0.387 RESID 54 (K): 1.549 0.031 ----- 0.053 0.490 -0.201 RESID 55 (S): -1.864 -0.117 ----- -1.117 0.294 -0.105 RESID 56 (K): 2.916 0.358 ----- -1.430 -0.263 0.148 RESID 57 (K): 1.135 0.565 ----- -0.454 -1.179 0.128 RESID 58 (G): -3.049 ----- ----- 1.061 ----- 0.287 RESID 59 (I): -1.600 0.911 ----- 1.052 0.299 0.437 RESID 60 (F): 0.091 -0.394 ----- -0.963 -3.207 -0.004 RESID 61 (P): ----- -1.154 ----- 0.118 -1.758 ----- RESID 62 (A): -0.764 -0.277 ----- 0.082 -0.331 -0.376 RESID 63 (S): -5.896 -0.008 ----- -1.111 -0.047 -0.430 RESID 64 (Y): 6.935 -0.167 ----- 3.226 -0.289 0.271 RESID 65 (I): -3.591 0.089 ----- -2.830 0.916 0.315 RESID 66 (H): -2.257 0.245 ----- -2.218 -2.097 0.283 RESID 67 (L): -0.033 0.350 ----- -0.351 0.625 0.507 RESID 68 (K): -1.739 -0.073 ----- -0.027 0.927 0.291 RESID 69 (E): 1.518 0.010 ----- 0.604 0.976 -0.074 RESID 70 (A): -6.160 0.053 ----- -1.281 0.721 -0.054 RESID 71 (I): -1.977 -0.433 ----- 0.994 -1.417 -0.207 RESID 72 (V): 0.436 -0.148 ----- -1.020 0.217 -0.042 RESID 73 (E): -2.023 -0.299 ----- 0.503 0.063 -0.181 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 58 Average Difference: 0.306 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 77 Average Difference: -0.033 +/- 0.414 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: 1.282 ppm Count: 67 Average Difference: 0.281 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 62 Average Difference: 0.031 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 58 Average Difference: -0.083 +/- 0.387 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.400 116.400 113.692 2.708 RESID 2 (T): HA 4.120 4.120 4.120 0.000 RESID 2 (T): CA 62.100 62.100 62.298 -0.198 RESID 2 (T): CB 69.440 69.440 68.922 0.518 RESID 2 (T): H 8.150 8.150 8.115 0.035 RESID 3 (R): HA 4.310 4.310 4.527 -0.217 RESID 3 (R): CA 55.750 55.750 55.254 0.496 RESID 3 (R): CB 30.620 30.620 32.986 -2.366 RESID 4 (W): N 123.300 123.300 124.311 -1.011 RESID 4 (W): HA 4.480 4.480 4.313 0.167 RESID 4 (W): CA 57.560 57.560 57.470 0.090 RESID 4 (W): CB 29.490 29.490 29.352 0.139 RESID 4 (W): H 8.108 8.108 8.382 -0.274 RESID 5 (V): HA 4.570 4.570 4.180 0.390 RESID 5 (V): CB 30.840 30.840 32.125 -1.285 RESID 6 (P): HA 4.810 4.810 5.069 -0.259 RESID 6 (P): CB 32.210 32.210 30.886 1.324 RESID 7 (T): HA 4.270 4.270 3.827 0.443 RESID 7 (T): CA 60.890 60.890 63.001 -2.111 RESID 7 (T): CB 70.140 70.140 68.924 1.216 RESID 8 (K): HA 4.440 4.440 4.371 0.069 RESID 8 (K): CA 55.980 55.980 55.603 0.377 RESID 8 (K): CB 35.050 35.050 33.130 1.920 RESID 10 (E): HA 4.580 4.580 4.306 0.274 RESID 10 (E): CA 55.570 55.570 55.548 0.022 RESID 10 (E): CB 30.780 30.780 30.931 -0.151 RESID 11 (E): N 122.500 122.500 120.199 2.301 RESID 11 (E): HA 4.340 4.340 4.379 -0.039 RESID 11 (E): CA 57.140 57.140 57.852 -0.713 RESID 11 (E): CB 29.400 29.400 30.552 -1.153 RESID 11 (E): H 8.271 8.271 8.706 -0.435 RESID 12 (K): HA 4.380 4.380 4.101 0.279 RESID 12 (K): CA 55.790 55.790 56.790 -1.000 RESID 12 (K): CB 33.600 33.600 34.127 -0.527 RESID 13 (Y): HA 5.560 5.560 4.759 0.801 RESID 13 (Y): CA 55.860 55.860 55.962 -0.102 RESID 13 (Y): CB 42.440 42.440 39.960 2.480 RESID 14 (G): N 105.320 105.320 106.841 -1.521 RESID 14 (G): CA 45.240 45.240 43.849 1.391 RESID 14 (G): H 8.401 8.401 8.821 -0.420 RESID 15 (V): N 118.900 118.900 118.466 0.434 RESID 15 (V): HA 5.341 5.341 4.527 0.814 RESID 15 (V): CA 59.210 59.210 61.071 -1.861 RESID 15 (V): CB 35.740 35.740 34.457 1.283 RESID 15 (V): H 8.851 8.851 8.827 0.024 RESID 16 (A): N 129.460 129.460 126.050 3.410 RESID 16 (A): HA 5.000 5.000 4.823 0.177 RESID 16 (A): CA 52.000 52.000 50.304 1.696 RESID 16 (A): CB 19.330 19.330 20.704 -1.374 RESID 16 (A): H 9.113 9.113 8.518 0.595 RESID 17 (F): N 124.070 124.070 121.912 2.158 RESID 17 (F): HA 4.801 4.801 5.081 -0.280 RESID 17 (F): CA 56.230 56.230 55.908 0.322 RESID 17 (F): CB 40.000 40.000 38.450 1.550 RESID 17 (F): H 8.787 8.787 7.491 1.296 RESID 18 (Y): N 118.210 118.210 123.913 -5.703 RESID 18 (Y): HA 4.483 4.483 4.469 0.014 RESID 18 (Y): CA 55.300 55.300 57.850 -2.550 RESID 18 (Y): CB 42.810 42.810 42.842 -0.032 RESID 18 (Y): H 7.281 7.281 7.622 -0.341 RESID 19 (N): N 116.800 116.800 120.595 -3.795 RESID 19 (N): HA 4.710 4.710 4.813 -0.103 RESID 19 (N): CA 52.940 52.940 52.471 0.469 RESID 19 (N): CB 39.060 39.060 38.569 0.491 RESID 19 (N): H 8.134 8.134 7.592 0.542 RESID 20 (Y): N 122.190 122.190 122.808 -0.618 RESID 20 (Y): HA 4.687 4.687 4.601 0.086 RESID 20 (Y): CA 57.720 57.720 58.728 -1.008 RESID 20 (Y): CB 42.250 42.250 40.034 2.216 RESID 20 (Y): H 8.993 8.993 8.090 0.903 RESID 21 (D): N 128.520 128.520 128.746 -0.226 RESID 21 (D): HA 4.790 4.790 4.889 -0.099 RESID 21 (D): CA 52.370 52.370 52.257 0.113 RESID 21 (D): CB 41.130 41.130 41.982 -0.852 RESID 21 (D): H 7.838 7.838 8.533 -0.695 RESID 22 (A): N 125.240 125.240 125.745 -0.505 RESID 22 (A): HA 4.051 4.051 4.567 -0.516 RESID 22 (A): CA 52.940 52.940 53.348 -0.408 RESID 22 (A): CB 20.450 20.450 19.637 0.813 RESID 22 (A): H 8.103 8.103 8.040 0.063 RESID 23 (R): N 122.190 122.190 123.687 -1.497 RESID 23 (R): HA 4.346 4.346 4.521 -0.175 RESID 23 (R): CA 55.490 55.490 55.887 -0.397 RESID 23 (R): CB 30.700 30.700 30.462 0.238 RESID 23 (R): H 8.887 8.887 8.605 0.282 RESID 24 (G): N 105.320 105.320 105.939 -0.619 RESID 24 (G): CA 44.500 44.500 45.432 -0.932 RESID 24 (G): H 7.258 7.258 7.480 -0.222 RESID 25 (A): N 122.190 122.190 121.443 0.747 RESID 25 (A): HA 4.166 4.166 4.306 -0.140 RESID 25 (A): CA 54.440 54.440 53.720 0.720 RESID 25 (A): CB 18.770 18.770 19.354 -0.584 RESID 25 (A): H 8.627 8.627 8.314 0.313 RESID 26 (D): N 114.690 114.690 117.091 -2.401 RESID 26 (D): HA 4.700 4.700 4.424 0.276 RESID 26 (D): CA 53.870 53.870 56.043 -2.173 RESID 26 (D): CB 40.390 40.390 41.058 -0.668 RESID 26 (D): H 8.955 8.955 8.520 0.435 RESID 27 (E): N 118.910 118.910 116.171 2.739 RESID 27 (E): HA 5.202 5.202 4.449 0.753 RESID 27 (E): CA 54.930 54.930 55.832 -0.902 RESID 27 (E): CB 32.880 32.880 32.392 0.488 RESID 27 (E): H 7.537 7.537 7.597 -0.060 RESID 28 (L): N 121.490 121.490 121.311 0.179 RESID 28 (L): HA 4.756 4.756 4.768 -0.012 RESID 28 (L): CA 53.120 53.120 53.720 -0.600 RESID 28 (L): CB 44.500 44.500 44.715 -0.215 RESID 28 (L): H 8.890 8.890 8.403 0.487 RESID 29 (S): N 115.870 115.870 119.402 -3.532 RESID 29 (S): HA 5.009 5.009 4.709 0.300 RESID 29 (S): CA 58.470 58.470 59.530 -1.060 RESID 29 (S): CB 63.690 63.690 63.552 0.138 RESID 29 (S): H 7.948 7.948 8.527 -0.579 RESID 30 (L): N 121.260 121.260 126.066 -4.806 RESID 30 (L): HA 4.776 4.776 4.754 0.022 RESID 30 (L): CA 52.940 52.940 53.757 -0.817 RESID 30 (L): CB 46.370 46.370 44.863 1.507 RESID 30 (L): H 9.500 9.500 8.439 1.061 RESID 31 (Q): N 123.130 123.130 120.322 2.808 RESID 31 (Q): HA 5.065 5.065 4.971 0.094 RESID 31 (Q): CA 52.940 52.940 53.926 -0.986 RESID 31 (Q): CB 31.190 31.190 32.930 -1.740 RESID 31 (Q): H 9.147 9.147 8.453 0.694 RESID 32 (I): N 120.790 120.790 121.093 -0.303 RESID 32 (I): HA 3.032 3.032 4.037 -1.005 RESID 32 (I): CA 64.250 64.250 63.590 0.660 RESID 32 (I): CB 37.940 37.940 37.830 0.110 RESID 32 (I): H 8.016 8.016 8.472 -0.456 RESID 33 (G): N 115.870 115.870 114.757 1.113 RESID 33 (G): CA 44.500 44.500 44.880 -0.380 RESID 33 (G): H 8.775 8.775 8.999 -0.224 RESID 34 (D): N 122.430 122.430 123.151 -0.721 RESID 34 (D): HA 4.634 4.634 4.874 -0.240 RESID 34 (D): CA 55.860 55.860 54.235 1.625 RESID 34 (D): CB 41.310 41.310 41.904 -0.594 RESID 34 (D): H 8.686 8.686 7.809 0.877 RESID 35 (T): N 117.980 117.980 119.510 -1.530 RESID 35 (T): HA 5.154 5.154 4.706 0.448 RESID 35 (T): CA 61.450 61.450 62.086 -0.636 RESID 35 (T): CB 69.090 69.090 69.266 -0.176 RESID 35 (T): H 8.392 8.392 8.605 -0.213 RESID 36 (V): N 118.200 118.200 121.361 -3.161 RESID 36 (V): HA 5.152 5.152 4.593 0.559 RESID 36 (V): CA 57.910 57.910 59.432 -1.522 RESID 36 (V): CB 34.190 34.190 33.788 0.402 RESID 36 (V): H 9.016 9.016 9.014 0.002 RESID 37 (H): N 122.190 122.190 125.774 -3.584 RESID 37 (H): HA 4.811 4.811 4.899 -0.088 RESID 37 (H): CA 52.560 52.560 53.403 -0.843 RESID 37 (H): CB 31.260 31.260 30.571 0.689 RESID 37 (H): H 8.491 8.491 8.766 -0.275 RESID 38 (I): N 126.650 126.650 127.567 -0.917 RESID 38 (I): HA 3.750 3.750 4.156 -0.406 RESID 38 (I): CA 61.640 61.640 62.677 -1.037 RESID 38 (I): CB 38.880 38.880 37.908 0.972 RESID 38 (I): H 8.638 8.638 8.711 -0.073 RESID 39 (L): N 126.180 126.180 124.050 2.130 RESID 39 (L): HA 4.380 4.380 4.909 -0.529 RESID 39 (L): CA 55.490 55.490 54.899 0.591 RESID 39 (L): CB 43.750 43.750 43.474 0.276 RESID 39 (L): H 9.163 9.163 8.889 0.274 RESID 40 (E): N 115.160 115.160 117.789 -2.629 RESID 40 (E): HA 5.020 5.020 4.983 0.037 RESID 40 (E): CA 55.090 55.090 55.289 -0.200 RESID 40 (E): CB 35.730 35.730 34.027 1.703 RESID 40 (E): H 7.852 7.852 7.737 0.115 RESID 41 (T): HA 4.270 4.270 4.531 -0.261 RESID 41 (T): CA 61.250 61.250 59.642 1.608 RESID 41 (T): CB 71.410 71.410 70.171 1.239 RESID 42 (Y): HA 4.550 4.550 4.403 0.147 RESID 43 (E): N 124.100 124.100 119.628 4.472 RESID 43 (E): HA 3.740 3.740 4.571 -0.831 RESID 43 (E): H 8.590 8.590 8.347 0.243 RESID 44 (G): N 110.789 110.789 110.055 0.734 RESID 44 (G): CA 45.440 45.440 45.424 0.016 RESID 44 (G): H 8.432 8.432 8.709 -0.277 RESID 45 (W): HA 4.690 4.690 4.722 -0.032 RESID 45 (W): CA 57.550 57.550 55.958 1.592 RESID 46 (Y): HA 5.600 5.600 4.778 0.822 RESID 46 (Y): CA 54.060 54.060 54.493 -0.433 RESID 46 (Y): CB 42.650 42.650 41.713 0.937 RESID 47 (R): N 118.100 118.100 121.020 -2.920 RESID 47 (R): HA 5.094 5.094 5.056 0.038 RESID 47 (R): CA 54.060 54.060 54.102 -0.042 RESID 47 (R): CB 33.250 33.250 34.322 -1.072 RESID 47 (R): H 8.492 8.492 8.327 0.165 RESID 48 (G): N 114.000 114.000 111.791 2.209 RESID 48 (G): CA 46.560 46.560 45.943 0.617 RESID 48 (G): H 9.183 9.183 8.848 0.335 RESID 49 (Y): N 116.100 116.100 115.195 0.905 RESID 49 (Y): HA 5.373 5.373 5.301 0.072 RESID 49 (Y): CA 55.110 55.110 55.806 -0.696 RESID 49 (Y): CB 40.750 40.750 41.227 -0.477 RESID 49 (Y): H 8.194 8.194 8.111 0.083 RESID 50 (T): N 112.350 112.350 114.792 -2.442 RESID 50 (T): HA 5.105 5.105 4.752 0.353 RESID 50 (T): CA 59.770 59.770 60.845 -1.075 RESID 50 (T): CB 69.460 69.460 70.242 -0.782 RESID 50 (T): H 9.441 9.441 8.863 0.578 RESID 51 (L): N 121.260 121.260 121.446 -0.186 RESID 51 (L): HA 4.236 4.236 4.113 0.123 RESID 51 (L): CA 56.790 56.790 56.485 0.305 RESID 51 (L): CB 40.000 40.000 41.265 -1.265 RESID 51 (L): H 8.310 8.310 8.334 -0.024 RESID 52 (R): N 116.570 116.570 117.461 -0.891 RESID 52 (R): HA 4.250 4.250 4.155 0.095 RESID 52 (R): CA 57.350 57.350 58.420 -1.070 RESID 52 (R): CB 30.510 30.510 30.611 -0.101 RESID 52 (R): H 8.047 8.047 8.269 -0.222 RESID 53 (K): N 122.660 122.660 119.691 2.969 RESID 53 (K): HA 4.616 4.616 4.623 -0.007 RESID 53 (K): CA 54.620 54.620 55.447 -0.827 RESID 53 (K): CB 32.860 32.860 32.293 0.567 RESID 53 (K): H 7.649 7.649 7.650 -0.001 RESID 54 (K): N 125.010 125.010 124.009 1.001 RESID 54 (K): HA 4.090 4.090 4.148 -0.058 RESID 54 (K): CA 58.470 58.470 59.472 -1.002 RESID 54 (K): CB 32.130 32.130 32.640 -0.510 RESID 54 (K): H 8.496 8.496 8.600 -0.104 RESID 55 (S): N 110.240 110.240 114.068 -3.828 RESID 55 (S): HA 4.122 4.122 4.186 -0.064 RESID 55 (S): CA 58.960 58.960 60.099 -1.139 RESID 55 (S): CB 63.310 63.310 62.887 0.423 RESID 55 (S): H 7.857 7.857 8.336 -0.479 RESID 56 (K): N 124.070 124.070 122.297 1.773 RESID 56 (K): HA 4.668 4.668 4.347 0.321 RESID 56 (K): CA 54.810 54.810 55.991 -1.181 RESID 56 (K): CB 33.250 33.250 33.041 0.209 RESID 56 (K): H 7.473 7.473 7.852 -0.379 RESID 57 (K): N 125.940 125.940 123.609 2.331 RESID 57 (K): HA 5.341 5.341 5.083 0.258 RESID 57 (K): CA 54.620 54.620 54.663 -0.043 RESID 57 (K): CB 34.240 34.240 36.305 -2.065 RESID 57 (K): H 8.474 8.474 8.279 0.195 RESID 58 (G): N 109.540 109.540 108.586 0.954 RESID 58 (G): CA 45.620 45.620 45.190 0.430 RESID 58 (G): H 9.075 9.075 8.504 0.571 RESID 59 (I): N 113.900 113.900 115.522 -1.622 RESID 59 (I): HA 6.000 6.000 5.069 0.931 RESID 59 (I): CA 59.590 59.590 58.457 1.133 RESID 59 (I): CB 41.140 41.140 40.637 0.503 RESID 59 (I): H 8.628 8.628 8.088 0.540 RESID 60 (F): N 117.040 117.040 117.386 -0.346 RESID 60 (F): HA 5.120 5.120 5.344 -0.224 RESID 60 (F): CA 54.060 54.060 54.620 -0.560 RESID 60 (F): CB 37.190 37.190 39.164 -1.974 RESID 60 (F): H 8.724 8.724 8.590 0.134 RESID 61 (P): HA 3.480 3.480 4.469 -0.989 RESID 61 (P): CA 62.200 62.200 62.725 -0.525 RESID 61 (P): CB 31.190 31.190 32.395 -1.205 RESID 62 (A): N 124.770 124.770 127.135 -2.365 RESID 62 (A): HA 3.710 3.710 4.030 -0.320 RESID 62 (A): CA 54.370 54.370 54.658 -0.288 RESID 62 (A): CB 17.650 17.650 18.385 -0.735 RESID 62 (A): H 7.898 7.898 8.192 -0.294 RESID 63 (S): N 109.700 109.700 112.134 -2.434 RESID 63 (S): HA 4.200 4.200 4.105 0.095 RESID 63 (S): CA 59.400 59.400 60.183 -0.783 RESID 63 (S): CB 62.380 62.380 62.621 -0.241 RESID 63 (S): H 8.030 8.030 8.226 -0.196 RESID 64 (Y): N 120.300 120.300 119.651 0.649 RESID 64 (Y): HA 4.250 4.250 4.320 -0.070 RESID 64 (Y): CA 57.720 57.720 56.733 0.987 RESID 64 (Y): CB 37.560 37.560 37.396 0.164 RESID 64 (Y): H 7.128 7.128 6.970 0.158 RESID 65 (I): N 118.000 118.000 117.918 0.082 RESID 65 (I): HA 4.810 4.810 4.527 0.283 RESID 65 (I): CA 56.980 56.980 59.016 -2.036 RESID 65 (I): CB 39.630 39.630 42.417 -2.788 RESID 65 (I): H 7.671 7.671 7.448 0.223 RESID 66 (H): N 124.300 124.300 122.767 1.533 RESID 66 (H): HA 5.130 5.130 4.873 0.257 RESID 66 (H): CA 53.060 53.060 54.985 -1.925 RESID 66 (H): CB 30.510 30.510 33.105 -2.595 RESID 66 (H): H 9.159 9.159 8.863 0.296 RESID 67 (L): N 127.580 127.580 127.362 0.218 RESID 67 (L): HA 4.570 4.570 4.265 0.305 RESID 67 (L): CA 55.300 55.300 55.767 -0.467 RESID 67 (L): CB 42.060 42.060 41.115 0.945 RESID 67 (L): H 8.992 8.992 8.527 0.465 RESID 68 (K): N 121.900 121.900 125.653 -3.753 RESID 68 (K): HA 4.490 4.490 4.666 -0.176 RESID 68 (K): CA 55.110 55.110 54.925 0.185 RESID 68 (K): CB 34.610 34.610 34.145 0.465 RESID 68 (K): H 8.499 8.499 7.979 0.520 RESID 69 (E): N 122.190 122.190 119.078 3.112 RESID 69 (E): HA 4.280 4.280 4.245 0.035 RESID 69 (E): CA 56.610 56.610 57.031 -0.421 RESID 69 (E): CB 30.330 30.330 30.223 0.107 RESID 69 (E): H 8.569 8.569 8.759 -0.190 RESID 70 (A): N 123.370 123.370 121.466 1.904 RESID 70 (A): HA 4.200 4.200 4.068 0.132 RESID 70 (A): CA 51.810 51.810 52.409 -0.599 RESID 70 (A): CB 19.700 19.700 17.984 1.716 RESID 70 (A): H 8.181 8.181 8.014 0.167 RESID 71 (I): N 120.080 120.080 118.279 1.801 RESID 71 (I): HA 4.070 4.070 3.801 0.269 RESID 71 (I): CA 60.330 60.330 61.780 -1.450 RESID 71 (I): CB 38.690 38.690 37.797 0.893 RESID 71 (I): H 7.776 7.776 8.410 -0.634 RESID 72 (V): N 124.540 124.540 126.766 -2.226 RESID 72 (V): HA 4.070 4.070 4.291 -0.221 RESID 72 (V): CA 61.640 61.640 61.492 0.148 RESID 72 (V): CB 32.690 32.690 31.643 1.047 RESID 72 (V): H 8.089 8.089 8.203 -0.114 RESID 73 (E): N 125.940 125.940 123.768 2.172 RESID 73 (E): HA 4.280 4.280 4.013 0.267 RESID 73 (E): CA 56.610 56.610 56.218 0.392 RESID 73 (E): CB 30.710 30.710 30.035 0.675 RESID 73 (E): H 8.464 8.464 8.719 -0.255 N HA C CA CB H RESID 3 (R): ----- -0.217 ----- 0.496 -2.366 ----- RESID 4 (W): -1.011 0.167 ----- 0.090 0.139 -0.274 RESID 5 (V): ----- 0.390 ----- ----- -1.285 ----- RESID 6 (P): ----- -0.259 ----- ----- 1.324 ----- RESID 7 (T): ----- 0.443 ----- -2.111 1.216 ----- RESID 8 (K): ----- 0.069 ----- 0.377 1.920 ----- RESID 10 (E): ----- 0.274 ----- 0.022 -0.151 ----- RESID 11 (E): 2.301 -0.039 ----- -0.713 -1.153 -0.435 RESID 12 (K): ----- 0.279 ----- -1.000 -0.527 ----- RESID 13 (Y): ----- 0.801 ----- -0.102 2.480 ----- RESID 14 (G): -1.521 ----- ----- 1.391 ----- -0.420 RESID 15 (V): 0.434 0.814 ----- -1.861 1.283 0.024 RESID 16 (A): 3.410 0.177 ----- 1.696 -1.374 0.595 RESID 17 (F): 2.158 -0.280 ----- 0.322 1.550 1.296 RESID 18 (Y): -5.703 0.014 ----- -2.550 -0.032 -0.341 RESID 19 (N): -3.795 -0.103 ----- 0.469 0.491 0.542 RESID 20 (Y): -0.618 0.086 ----- -1.008 2.216 0.903 RESID 21 (D): -0.226 -0.099 ----- 0.113 -0.852 -0.695 RESID 22 (A): -0.505 -0.516 ----- -0.408 0.813 0.063 RESID 23 (R): -1.497 -0.175 ----- -0.397 0.238 0.282 RESID 24 (G): -0.619 ----- ----- -0.932 ----- -0.222 RESID 25 (A): 0.747 -0.140 ----- 0.720 -0.584 0.313 RESID 26 (D): -2.401 0.276 ----- -2.173 -0.668 0.435 RESID 27 (E): 2.739 0.753 ----- -0.902 0.488 -0.060 RESID 28 (L): 0.179 -0.012 ----- -0.600 -0.215 0.487 RESID 29 (S): -3.532 0.300 ----- -1.060 0.138 -0.579 RESID 30 (L): -4.806 0.022 ----- -0.817 1.507 1.061 RESID 31 (Q): 2.808 0.094 ----- -0.986 -1.740 0.694 RESID 32 (I): -0.303 -1.005 ----- 0.660 0.110 -0.456 RESID 33 (G): 1.113 ----- ----- -0.380 ----- -0.224 RESID 34 (D): -0.721 -0.240 ----- 1.625 -0.594 0.877 RESID 35 (T): -1.530 0.448 ----- -0.636 -0.176 -0.213 RESID 36 (V): -3.161 0.559 ----- -1.522 0.402 0.002 RESID 37 (H): -3.584 -0.088 ----- -0.843 0.689 -0.275 RESID 38 (I): -0.917 -0.406 ----- -1.037 0.972 -0.073 RESID 39 (L): 2.130 -0.529 ----- 0.591 0.276 0.274 RESID 40 (E): -2.629 0.037 ----- -0.200 1.703 0.115 RESID 41 (T): ----- -0.261 ----- 1.608 1.239 ----- RESID 42 (Y): ----- 0.147 ----- ----- ----- ----- RESID 43 (E): 4.472 -0.831 ----- ----- ----- 0.243 RESID 44 (G): 0.734 ----- ----- 0.016 ----- -0.277 RESID 45 (W): ----- -0.032 ----- 1.592 ----- ----- RESID 46 (Y): ----- 0.822 ----- -0.433 0.937 ----- RESID 47 (R): -2.920 0.038 ----- -0.042 -1.072 0.165 RESID 48 (G): 2.209 ----- ----- 0.617 ----- 0.335 RESID 49 (Y): 0.905 0.072 ----- -0.696 -0.477 0.083 RESID 50 (T): -2.442 0.353 ----- -1.075 -0.782 0.578 RESID 51 (L): -0.186 0.123 ----- 0.305 -1.265 -0.024 RESID 52 (R): -0.891 0.095 ----- -1.070 -0.101 -0.222 RESID 53 (K): 2.969 -0.007 ----- -0.827 0.567 -0.001 RESID 54 (K): 1.001 -0.058 ----- -1.002 -0.510 -0.104 RESID 55 (S): -3.828 -0.064 ----- -1.139 0.423 -0.479 RESID 56 (K): 1.773 0.321 ----- -1.181 0.209 -0.379 RESID 57 (K): 2.331 0.258 ----- -0.043 -2.065 0.195 RESID 58 (G): 0.954 ----- ----- 0.430 ----- 0.571 RESID 59 (I): -1.622 0.931 ----- 1.133 0.503 0.540 RESID 60 (F): -0.346 -0.224 ----- -0.560 -1.974 0.134 RESID 61 (P): ----- -0.989 ----- -0.525 -1.205 ----- RESID 62 (A): -2.365 -0.320 ----- -0.288 -0.735 -0.294 RESID 63 (S): -2.434 0.095 ----- -0.783 -0.241 -0.196 RESID 64 (Y): 0.649 -0.070 ----- 0.987 0.164 0.158 RESID 65 (I): 0.082 0.283 ----- -2.036 -2.788 0.223 RESID 66 (H): 1.533 0.257 ----- -1.925 -2.595 0.296 RESID 67 (L): 0.218 0.305 ----- -0.467 0.945 0.465 RESID 68 (K): -3.753 -0.176 ----- 0.185 0.465 0.520 RESID 69 (E): 3.112 0.035 ----- -0.421 0.107 -0.190 RESID 70 (A): 1.904 0.132 ----- -0.599 1.716 0.167 RESID 71 (I): 1.801 0.269 ----- -1.450 0.893 -0.634 RESID 72 (V): -2.226 -0.221 ----- 0.148 1.047 -0.114 RESID 73 (E): 2.172 0.267 ----- 0.392 0.675 -0.255 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 58 Average Difference: 0.216 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 77 Average Difference: -0.034 +/- 0.408 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: 67 Average Difference: 0.343 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 62 Average Difference: -0.046 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 58 Average Difference: -0.090 +/- 0.431 ppm