For BMRB entry 18531: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.902 0.148 RESID 2 (Q): CA 55.600 55.600 54.887 0.713 RESID 2 (Q): CB 30.700 30.700 30.490 0.210 RESID 2 (Q): H 8.410 8.410 8.212 0.198 RESID 3 (Y): N 124.000 124.000 123.225 0.775 RESID 3 (Y): HA 5.360 5.360 5.092 0.268 RESID 3 (Y): CA 57.100 57.100 56.653 0.447 RESID 3 (Y): CB 43.600 43.600 41.320 2.280 RESID 3 (Y): H 9.070 9.070 8.923 0.147 RESID 4 (K): N 122.500 122.500 119.328 3.172 RESID 4 (K): HA 5.220 5.220 5.474 -0.254 RESID 4 (K): CA 55.000 55.000 54.559 0.441 RESID 4 (K): CB 36.000 36.000 37.116 -1.116 RESID 4 (K): H 9.100 9.100 8.805 0.295 RESID 5 (L): N 126.400 126.400 125.134 1.266 RESID 5 (L): HA 4.970 4.970 5.164 -0.194 RESID 5 (L): CA 52.800 52.800 54.331 -1.531 RESID 5 (L): CB 42.600 42.600 45.258 -2.658 RESID 5 (L): H 8.620 8.620 8.855 -0.235 RESID 6 (V): N 127.000 127.000 126.565 0.435 RESID 6 (V): HA 4.160 4.160 4.672 -0.512 RESID 6 (V): CA 62.300 62.300 61.298 1.002 RESID 6 (V): CB 32.700 32.700 34.178 -1.478 RESID 6 (V): H 9.190 9.190 9.275 -0.085 RESID 7 (I): N 125.400 125.400 125.696 -0.296 RESID 7 (I): HA 4.090 4.090 4.287 -0.197 RESID 7 (I): CA 60.700 60.700 60.664 0.036 RESID 7 (I): CB 39.000 39.000 38.060 0.940 RESID 7 (I): H 8.800 8.800 9.126 -0.326 RESID 8 (N): N 128.900 128.900 126.074 2.826 RESID 8 (N): HA 5.280 5.280 4.890 0.390 RESID 8 (N): CA 50.800 50.800 52.292 -1.492 RESID 8 (N): CB 38.100 38.100 38.705 -0.605 RESID 8 (N): H 8.990 8.990 8.032 0.958 RESID 9 (G): N 110.200 110.200 108.081 2.119 RESID 9 (G): CA 44.700 44.700 44.948 -0.248 RESID 9 (G): H 7.920 7.920 7.524 0.396 RESID 10 (K): N 120.700 120.700 119.047 1.653 RESID 10 (K): HA 4.060 4.060 4.286 -0.226 RESID 10 (K): CA 59.200 59.200 58.444 0.756 RESID 10 (K): CB 32.900 32.900 33.181 -0.280 RESID 10 (K): H 9.520 9.520 8.529 0.991 RESID 11 (T): N 108.900 108.900 110.907 -2.007 RESID 11 (T): HA 4.360 4.360 4.303 0.057 RESID 11 (T): CA 62.000 62.000 62.178 -0.178 RESID 11 (T): CB 69.800 69.800 69.260 0.540 RESID 11 (T): H 8.790 8.790 8.025 0.765 RESID 12 (L): N 125.700 125.700 124.726 0.974 RESID 12 (L): HA 4.440 4.440 4.353 0.087 RESID 12 (L): CA 55.000 55.000 55.178 -0.178 RESID 12 (L): CB 43.300 43.300 42.464 0.836 RESID 12 (L): H 7.580 7.580 7.931 -0.351 RESID 13 (K): N 123.500 123.500 123.834 -0.334 RESID 13 (K): HA 5.120 5.120 5.481 -0.361 RESID 13 (K): CA 53.900 53.900 54.710 -0.810 RESID 13 (K): CB 34.800 34.800 35.994 -1.194 RESID 13 (K): H 8.140 8.140 8.240 -0.100 RESID 14 (G): N 109.100 109.100 109.793 -0.693 RESID 14 (G): CA 45.200 45.200 45.528 -0.328 RESID 14 (G): H 8.340 8.340 8.060 0.280 RESID 15 (E): N 118.200 118.200 118.729 -0.529 RESID 15 (E): HA 5.600 5.600 5.590 0.010 RESID 15 (E): CA 54.500 54.500 54.803 -0.303 RESID 15 (E): CB 33.800 33.800 33.810 -0.010 RESID 15 (E): H 8.390 8.390 8.501 -0.111 RESID 16 (T): N 115.600 115.600 114.148 1.452 RESID 16 (T): HA 4.730 4.730 4.663 0.067 RESID 16 (T): CA 60.600 60.600 60.778 -0.178 RESID 16 (T): CB 69.500 69.500 70.865 -1.365 RESID 16 (T): H 8.820 8.820 8.622 0.198 RESID 17 (T): N 111.800 111.800 113.192 -1.392 RESID 17 (T): HA 5.790 5.790 5.309 0.481 RESID 17 (T): CA 59.800 59.800 60.139 -0.339 RESID 17 (T): CB 73.100 73.100 72.141 0.959 RESID 17 (T): H 8.140 8.140 8.168 -0.028 RESID 18 (T): N 115.100 115.100 114.894 0.206 RESID 18 (T): HA 4.640 4.640 4.530 0.110 RESID 18 (T): CA 61.900 61.900 61.653 0.247 RESID 18 (T): CB 70.000 70.000 70.394 -0.394 RESID 18 (T): H 8.930 8.930 8.474 0.456 RESID 19 (K): N 124.300 124.300 127.712 -3.412 RESID 19 (K): HA 5.330 5.330 5.218 0.112 RESID 19 (K): CA 55.000 55.000 54.894 0.106 RESID 19 (K): CB 33.800 33.800 33.083 0.717 RESID 19 (K): H 7.950 7.950 8.396 -0.446 RESID 20 (A): N 124.600 124.600 128.482 -3.882 RESID 20 (A): HA 4.780 4.780 4.508 0.272 RESID 20 (A): CA 50.900 50.900 51.415 -0.515 RESID 20 (A): CB 23.800 23.800 20.363 3.437 RESID 20 (A): H 9.110 9.110 8.379 0.731 RESID 21 (V): N 115.300 115.300 119.279 -3.979 RESID 21 (V): HA 4.110 4.110 4.244 -0.134 RESID 21 (V): CA 63.300 63.300 64.124 -0.824 RESID 21 (V): CB 32.200 32.200 31.640 0.560 RESID 21 (V): H 8.480 8.480 8.484 -0.004 RESID 22 (D): N 115.200 115.200 117.827 -2.627 RESID 22 (D): HA 4.710 4.710 4.717 -0.007 RESID 22 (D): CA 52.400 52.400 53.797 -1.397 RESID 22 (D): CB 42.200 42.200 42.552 -0.352 RESID 22 (D): H 7.310 7.310 7.516 -0.206 RESID 23 (A): N 121.000 121.000 126.659 -5.659 RESID 23 (A): HA 3.340 3.340 3.782 -0.442 RESID 23 (A): CA 54.900 54.900 55.081 -0.180 RESID 23 (A): CB 17.500 17.500 19.005 -1.505 RESID 23 (A): H 8.370 8.370 8.775 -0.405 RESID 24 (E): N 118.900 118.900 118.148 0.752 RESID 24 (E): HA 3.860 3.860 3.986 -0.126 RESID 24 (E): CA 59.700 59.700 59.405 0.295 RESID 24 (E): CB 29.100 29.100 29.024 0.076 RESID 24 (E): H 8.410 8.410 8.768 -0.358 RESID 25 (T): N 117.400 117.400 113.848 3.552 RESID 25 (T): HA 3.670 3.670 3.995 -0.325 RESID 25 (T): CA 66.800 66.800 64.687 2.113 RESID 25 (T): CB 68.000 68.000 68.433 -0.433 RESID 25 (T): H 8.380 8.380 7.963 0.417 RESID 26 (A): N 125.100 125.100 123.046 2.054 RESID 26 (A): HA 3.190 3.190 3.713 -0.523 RESID 26 (A): CA 55.000 55.000 54.504 0.496 RESID 26 (A): CB 17.300 17.300 17.737 -0.437 RESID 26 (A): H 7.220 7.220 7.720 -0.500 RESID 27 (E): N 117.400 117.400 118.549 -1.149 RESID 27 (E): HA 2.590 2.590 3.821 -1.231 RESID 27 (E): CA 59.700 59.700 59.012 0.688 RESID 27 (E): CB 29.200 29.200 29.346 -0.146 RESID 27 (E): H 8.370 8.370 7.613 0.757 RESID 28 (K): N 116.300 116.300 118.202 -1.902 RESID 28 (K): HA 3.670 3.670 3.953 -0.283 RESID 28 (K): CA 59.600 59.600 58.564 1.036 RESID 28 (K): CB 32.200 32.200 32.221 -0.021 RESID 28 (K): H 7.170 7.170 7.262 -0.092 RESID 29 (A): N 122.000 122.000 120.636 1.364 RESID 29 (A): HA 4.090 4.090 4.134 -0.044 RESID 29 (A): CA 54.700 54.700 54.147 0.553 RESID 29 (A): CB 17.500 17.500 18.671 -1.171 RESID 29 (A): H 7.200 7.200 7.376 -0.176 RESID 30 (F): N 119.600 119.600 117.685 1.915 RESID 30 (F): HA 4.780 4.780 4.203 0.577 RESID 30 (F): CA 56.600 56.600 59.359 -2.760 RESID 30 (F): CB 37.400 37.400 38.356 -0.956 RESID 30 (F): H 8.610 8.610 7.320 1.290 RESID 31 (K): N 122.800 122.800 116.980 5.820 RESID 31 (K): HA 4.090 4.090 4.049 0.041 RESID 31 (K): CA 59.700 59.700 57.350 2.350 RESID 31 (K): CB 31.600 31.600 31.896 -0.296 RESID 31 (K): H 9.030 9.030 7.349 1.681 RESID 32 (Q): N 119.600 119.600 118.313 1.287 RESID 32 (Q): HA 4.030 4.030 4.236 -0.206 RESID 32 (Q): CA 58.700 58.700 58.418 0.282 RESID 32 (Q): CB 28.100 28.100 29.560 -1.460 RESID 32 (Q): H 7.510 7.510 7.368 0.142 RESID 33 (Y): N 120.400 120.400 121.728 -1.328 RESID 33 (Y): HA 4.250 4.250 3.979 0.271 RESID 33 (Y): CA 61.800 61.800 62.056 -0.256 RESID 33 (Y): CB 38.700 38.700 38.453 0.247 RESID 33 (Y): H 8.080 8.080 7.640 0.440 RESID 34 (A): N 122.300 122.300 119.934 2.366 RESID 34 (A): HA 3.780 3.780 4.029 -0.249 RESID 34 (A): CA 56.100 56.100 56.072 0.028 RESID 34 (A): CB 17.700 17.700 18.150 -0.450 RESID 34 (A): H 9.210 9.210 8.360 0.850 RESID 35 (N): N 117.700 117.700 116.927 0.773 RESID 35 (N): HA 4.460 4.460 4.467 -0.007 RESID 35 (N): CA 57.000 57.000 56.202 0.798 RESID 35 (N): CB 39.000 39.000 37.804 1.196 RESID 35 (N): H 8.390 8.390 8.313 0.077 RESID 36 (D): N 121.100 121.100 119.663 1.437 RESID 36 (D): HA 4.360 4.360 4.465 -0.105 RESID 36 (D): CA 56.700 56.700 56.492 0.208 RESID 36 (D): CB 40.000 40.000 40.656 -0.656 RESID 36 (D): H 8.830 8.830 8.683 0.147 RESID 37 (N): N 115.200 115.200 113.921 1.279 RESID 37 (N): HA 4.610 4.610 4.760 -0.149 RESID 37 (N): CA 53.700 53.700 52.976 0.724 RESID 37 (N): CB 40.000 40.000 39.584 0.416 RESID 37 (N): H 7.390 7.390 7.723 -0.333 RESID 38 (G): N 108.200 108.200 108.660 -0.460 RESID 38 (G): CA 46.400 46.400 45.566 0.834 RESID 38 (G): H 7.800 7.800 8.160 -0.360 RESID 39 (V): N 120.800 120.800 120.798 0.002 RESID 39 (V): HA 4.140 4.140 4.021 0.119 RESID 39 (V): CA 61.700 61.700 62.436 -0.736 RESID 39 (V): CB 33.300 33.300 31.822 1.478 RESID 39 (V): H 8.120 8.120 8.110 0.010 RESID 40 (D): N 128.000 128.000 126.655 1.345 RESID 40 (D): HA 4.890 4.890 4.913 -0.023 RESID 40 (D): CA 52.800 52.800 52.904 -0.104 RESID 40 (D): CB 43.100 43.100 44.071 -0.971 RESID 40 (D): H 8.770 8.770 8.371 0.399 RESID 41 (G): N 107.100 107.100 108.349 -1.249 RESID 41 (G): CA 45.400 45.400 44.995 0.406 RESID 41 (G): H 7.910 7.910 7.984 -0.074 RESID 42 (V): N 120.300 120.300 121.979 -1.679 RESID 42 (V): HA 4.380 4.380 4.156 0.224 RESID 42 (V): CA 62.100 62.100 61.961 0.140 RESID 42 (V): CB 33.400 33.400 32.980 0.421 RESID 42 (V): H 8.250 8.250 7.631 0.619 RESID 43 (W): N 130.700 130.700 129.001 1.699 RESID 43 (W): HA 5.360 5.360 5.236 0.124 RESID 43 (W): CA 57.600 57.600 56.295 1.305 RESID 43 (W): CB 30.200 30.200 30.450 -0.250 RESID 43 (W): H 9.360 9.360 8.670 0.690 RESID 44 (T): N 114.500 114.500 117.087 -2.587 RESID 44 (T): HA 4.830 4.830 4.921 -0.091 RESID 44 (T): CA 60.300 60.300 61.256 -0.956 RESID 44 (T): CB 72.100 72.100 71.314 0.786 RESID 44 (T): H 9.400 9.400 8.417 0.983 RESID 45 (Y): N 120.100 120.100 122.372 -2.272 RESID 45 (Y): HA 4.970 4.970 4.750 0.220 RESID 45 (Y): CA 57.000 57.000 56.170 0.830 RESID 45 (Y): CB 41.600 41.600 39.878 1.722 RESID 45 (Y): H 8.580 8.580 8.285 0.295 RESID 46 (D): N 128.300 128.300 122.776 5.524 RESID 46 (D): HA 4.580 4.580 4.430 0.150 RESID 46 (D): CA 51.900 51.900 51.808 0.092 RESID 46 (D): CB 43.100 43.100 43.532 -0.432 RESID 46 (D): H 7.580 7.580 8.356 -0.776 RESID 47 (D): N 124.800 124.800 126.709 -1.909 RESID 47 (D): HA 4.110 4.110 4.252 -0.142 RESID 47 (D): CA 56.500 56.500 56.701 -0.201 RESID 47 (D): CB 42.100 42.100 41.099 1.002 RESID 47 (D): H 8.590 8.590 8.562 0.028 RESID 48 (A): N 119.700 119.700 119.909 -0.209 RESID 48 (A): HA 4.090 4.090 4.099 -0.009 RESID 48 (A): CA 55.000 55.000 54.044 0.956 RESID 48 (A): CB 18.300 18.300 18.700 -0.400 RESID 48 (A): H 8.340 8.340 7.858 0.482 RESID 49 (T): N 103.200 103.200 111.420 -8.220 RESID 49 (T): HA 4.390 4.390 4.492 -0.102 RESID 49 (T): CA 60.200 60.200 60.337 -0.137 RESID 49 (T): CB 70.000 70.000 70.226 -0.226 RESID 49 (T): H 7.000 7.000 7.578 -0.578 RESID 50 (K): N 123.100 123.100 119.662 3.438 RESID 50 (K): HA 4.190 4.190 4.907 -0.717 RESID 50 (K): CA 56.600 56.600 55.369 1.231 RESID 50 (K): CB 28.600 28.600 32.809 -4.209 RESID 50 (K): H 7.860 7.860 8.353 -0.493 RESID 51 (T): N 111.200 111.200 117.483 -6.283 RESID 51 (T): HA 5.490 5.490 4.937 0.553 RESID 51 (T): CA 62.300 62.300 62.208 0.092 RESID 51 (T): CB 72.100 72.100 70.394 1.706 RESID 51 (T): H 7.390 7.390 8.099 -0.709 RESID 52 (F): N 131.000 131.000 126.720 4.280 RESID 52 (F): HA 5.630 5.630 5.489 0.141 RESID 52 (F): CA 57.300 57.300 55.706 1.594 RESID 52 (F): CB 42.600 42.600 42.494 0.106 RESID 52 (F): H 10.390 10.390 9.213 1.177 RESID 53 (T): N 117.400 117.400 117.074 0.326 RESID 53 (T): HA 5.270 5.270 5.159 0.111 RESID 53 (T): CA 61.200 61.200 61.439 -0.239 RESID 53 (T): CB 71.000 71.000 72.188 -1.188 RESID 53 (T): H 9.180 9.180 8.441 0.739 RESID 54 (V): N 123.000 123.000 123.752 -0.752 RESID 54 (V): HA 4.460 4.460 4.401 0.059 RESID 54 (V): CA 58.100 58.100 59.667 -1.567 RESID 54 (V): CB 32.300 32.300 34.749 -2.449 RESID 54 (V): H 8.280 8.280 8.047 0.233 RESID 55 (T): N 123.900 123.900 123.488 0.412 RESID 55 (T): HA 4.700 4.700 4.799 -0.099 RESID 55 (T): CA 61.200 61.200 59.673 1.527 RESID 55 (T): CB 70.700 70.700 69.837 0.863 RESID 55 (T): H 8.320 8.320 8.042 0.278 N HA C CA CB H RESID 3 (Y): 0.775 0.268 ----- 0.447 2.280 0.147 RESID 4 (K): 3.172 -0.254 ----- 0.441 -1.116 0.295 RESID 5 (L): 1.266 -0.194 ----- -1.531 -2.658 -0.235 RESID 6 (V): 0.435 -0.512 ----- 1.002 -1.478 -0.085 RESID 7 (I): -0.296 -0.197 ----- 0.036 0.940 -0.326 RESID 8 (N): 2.826 0.390 ----- -1.492 -0.605 0.958 RESID 9 (G): 2.119 ----- ----- -0.248 ----- 0.396 RESID 10 (K): 1.653 -0.226 ----- 0.756 -0.280 0.991 RESID 11 (T): -2.007 0.057 ----- -0.178 0.540 0.765 RESID 12 (L): 0.974 0.087 ----- -0.178 0.836 -0.351 RESID 13 (K): -0.334 -0.361 ----- -0.810 -1.194 -0.100 RESID 14 (G): -0.693 ----- ----- -0.328 ----- 0.280 RESID 15 (E): -0.529 0.010 ----- -0.303 -0.010 -0.111 RESID 16 (T): 1.452 0.067 ----- -0.178 -1.365 0.198 RESID 17 (T): -1.392 0.481 ----- -0.339 0.959 -0.028 RESID 18 (T): 0.206 0.110 ----- 0.247 -0.394 0.456 RESID 19 (K): -3.412 0.112 ----- 0.106 0.717 -0.446 RESID 20 (A): -3.882 0.272 ----- -0.515 3.437 0.731 RESID 21 (V): -3.979 -0.134 ----- -0.824 0.560 -0.004 RESID 22 (D): -2.627 -0.007 ----- -1.397 -0.352 -0.206 RESID 23 (A): -5.659 -0.442 ----- -0.180 -1.505 -0.405 RESID 24 (E): 0.752 -0.126 ----- 0.295 0.076 -0.358 RESID 25 (T): 3.552 -0.325 ----- 2.113 -0.433 0.417 RESID 26 (A): 2.054 -0.523 ----- 0.496 -0.437 -0.500 RESID 27 (E): -1.149 -1.231 ----- 0.688 -0.146 0.757 RESID 28 (K): -1.902 -0.283 ----- 1.036 -0.021 -0.092 RESID 29 (A): 1.364 -0.044 ----- 0.553 -1.171 -0.176 RESID 30 (F): 1.915 0.577 ----- -2.760 -0.956 1.290 RESID 31 (K): 5.820 0.041 ----- 2.350 -0.296 1.681 RESID 32 (Q): 1.287 -0.206 ----- 0.282 -1.460 0.142 RESID 33 (Y): -1.328 0.271 ----- -0.256 0.247 0.440 RESID 34 (A): 2.366 -0.249 ----- 0.028 -0.450 0.850 RESID 35 (N): 0.773 -0.007 ----- 0.798 1.196 0.077 RESID 36 (D): 1.437 -0.105 ----- 0.208 -0.656 0.147 RESID 37 (N): 1.279 -0.149 ----- 0.724 0.416 -0.333 RESID 38 (G): -0.460 ----- ----- 0.834 ----- -0.360 RESID 39 (V): 0.002 0.119 ----- -0.736 1.478 0.010 RESID 40 (D): 1.345 -0.023 ----- -0.104 -0.971 0.399 RESID 41 (G): -1.249 ----- ----- 0.406 ----- -0.074 RESID 42 (V): -1.679 0.224 ----- 0.140 0.421 0.619 RESID 43 (W): 1.699 0.124 ----- 1.305 -0.250 0.690 RESID 44 (T): -2.587 -0.091 ----- -0.956 0.786 0.983 RESID 45 (Y): -2.272 0.220 ----- 0.830 1.722 0.295 RESID 46 (D): 5.524 0.150 ----- 0.092 -0.432 -0.776 RESID 47 (D): -1.909 -0.142 ----- -0.201 1.002 0.028 RESID 48 (A): -0.209 -0.009 ----- 0.956 -0.400 0.482 RESID 49 (T): -8.220 -0.102 ----- -0.137 -0.226 -0.578 RESID 50 (K): 3.438 -0.717 ----- 1.231 -4.209 -0.493 RESID 51 (T): -6.283 0.553 ----- 0.092 1.706 -0.709 RESID 52 (F): 4.280 0.141 ----- 1.594 0.106 1.177 RESID 53 (T): 0.326 0.111 ----- -0.239 -1.188 0.739 RESID 54 (V): -0.752 0.059 ----- -1.567 -2.449 0.233 RESID 55 (T): 0.412 -0.099 ----- 1.527 0.863 0.278 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 53 Average Difference: 0.006 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 58 Average Difference: 0.020 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 54 Average Difference: -0.127 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 50 Average Difference: 0.132 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 54 Average Difference: -0.193 +/- 0.537 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.040 0.010 RESID 2 (Q): CA 55.600 55.600 54.235 1.365 RESID 2 (Q): CB 30.700 30.700 30.574 0.126 RESID 2 (Q): H 8.410 8.410 8.041 0.369 RESID 3 (Y): N 124.000 124.000 121.963 2.037 RESID 3 (Y): HA 5.360 5.360 5.156 0.204 RESID 3 (Y): CA 57.100 57.100 56.890 0.210 RESID 3 (Y): CB 43.600 43.600 41.287 2.313 RESID 3 (Y): H 9.070 9.070 8.381 0.689 RESID 4 (K): N 122.500 122.500 120.412 2.088 RESID 4 (K): HA 5.220 5.220 5.199 0.021 RESID 4 (K): CA 55.000 55.000 54.322 0.678 RESID 4 (K): CB 36.000 36.000 35.886 0.114 RESID 4 (K): H 9.100 9.100 9.299 -0.199 RESID 5 (L): N 126.400 126.400 126.749 -0.349 RESID 5 (L): HA 4.970 4.970 4.680 0.290 RESID 5 (L): CA 52.800 52.800 53.753 -0.953 RESID 5 (L): CB 42.600 42.600 44.522 -1.922 RESID 5 (L): H 8.620 8.620 8.449 0.171 RESID 6 (V): N 127.000 127.000 128.045 -1.045 RESID 6 (V): HA 4.160 4.160 4.325 -0.165 RESID 6 (V): CA 62.300 62.300 61.412 0.888 RESID 6 (V): CB 32.700 32.700 33.122 -0.422 RESID 6 (V): H 9.190 9.190 9.223 -0.033 RESID 7 (I): N 125.400 125.400 127.974 -2.574 RESID 7 (I): HA 4.090 4.090 4.528 -0.438 RESID 7 (I): CA 60.700 60.700 60.534 0.166 RESID 7 (I): CB 39.000 39.000 39.872 -0.872 RESID 7 (I): H 8.800 8.800 7.846 0.954 RESID 8 (N): N 128.900 128.900 124.280 4.620 RESID 8 (N): HA 5.280 5.280 4.998 0.282 RESID 8 (N): CA 50.800 50.800 52.569 -1.769 RESID 8 (N): CB 38.100 38.100 39.719 -1.619 RESID 8 (N): H 8.990 8.990 8.919 0.071 RESID 9 (G): N 110.200 110.200 107.739 2.461 RESID 9 (G): CA 44.700 44.700 44.163 0.537 RESID 9 (G): H 7.920 7.920 7.801 0.119 RESID 10 (K): N 120.700 120.700 119.085 1.615 RESID 10 (K): HA 4.060 4.060 4.284 -0.224 RESID 10 (K): CA 59.200 59.200 58.155 1.045 RESID 10 (K): CB 32.900 32.900 33.053 -0.153 RESID 10 (K): H 9.520 9.520 8.763 0.757 RESID 11 (T): N 108.900 108.900 110.263 -1.363 RESID 11 (T): HA 4.360 4.360 4.374 -0.014 RESID 11 (T): CA 62.000 62.000 62.056 -0.056 RESID 11 (T): CB 69.800 69.800 69.551 0.249 RESID 11 (T): H 8.790 8.790 7.875 0.915 RESID 12 (L): N 125.700 125.700 124.059 1.641 RESID 12 (L): HA 4.440 4.440 4.441 -0.001 RESID 12 (L): CA 55.000 55.000 55.076 -0.076 RESID 12 (L): CB 43.300 43.300 43.064 0.236 RESID 12 (L): H 7.580 7.580 8.067 -0.487 RESID 13 (K): N 123.500 123.500 125.472 -1.972 RESID 13 (K): HA 5.120 5.120 4.577 0.543 RESID 13 (K): CA 53.900 53.900 56.124 -2.224 RESID 13 (K): CB 34.800 34.800 33.327 1.473 RESID 13 (K): H 8.140 8.140 8.528 -0.388 RESID 14 (G): N 109.100 109.100 109.832 -0.732 RESID 14 (G): CA 45.200 45.200 44.235 0.965 RESID 14 (G): H 8.340 8.340 8.110 0.230 RESID 15 (E): N 118.200 118.200 118.519 -0.319 RESID 15 (E): HA 5.600 5.600 5.510 0.090 RESID 15 (E): CA 54.500 54.500 54.731 -0.231 RESID 15 (E): CB 33.800 33.800 33.576 0.224 RESID 15 (E): H 8.390 8.390 8.377 0.013 RESID 16 (T): N 115.600 115.600 114.584 1.016 RESID 16 (T): HA 4.730 4.730 4.655 0.075 RESID 16 (T): CA 60.600 60.600 60.879 -0.279 RESID 16 (T): CB 69.500 69.500 70.534 -1.034 RESID 16 (T): H 8.820 8.820 8.351 0.469 RESID 17 (T): N 111.800 111.800 113.651 -1.851 RESID 17 (T): HA 5.790 5.790 5.580 0.210 RESID 17 (T): CA 59.800 59.800 60.680 -0.880 RESID 17 (T): CB 73.100 73.100 72.169 0.931 RESID 17 (T): H 8.140 8.140 8.213 -0.073 RESID 18 (T): N 115.100 115.100 114.815 0.285 RESID 18 (T): HA 4.640 4.640 4.565 0.075 RESID 18 (T): CA 61.900 61.900 61.771 0.129 RESID 18 (T): CB 70.000 70.000 69.649 0.351 RESID 18 (T): H 8.930 8.930 8.488 0.442 RESID 19 (K): N 124.300 124.300 128.261 -3.961 RESID 19 (K): HA 5.330 5.330 5.052 0.278 RESID 19 (K): CA 55.000 55.000 55.150 -0.150 RESID 19 (K): CB 33.800 33.800 32.885 0.915 RESID 19 (K): H 7.950 7.950 8.363 -0.413 RESID 20 (A): N 124.600 124.600 128.053 -3.453 RESID 20 (A): HA 4.780 4.780 4.596 0.184 RESID 20 (A): CA 50.900 50.900 50.891 0.009 RESID 20 (A): CB 23.800 23.800 21.207 2.593 RESID 20 (A): H 9.110 9.110 8.335 0.775 RESID 21 (V): N 115.300 115.300 119.192 -3.892 RESID 21 (V): HA 4.110 4.110 3.848 0.262 RESID 21 (V): CA 63.300 63.300 64.283 -0.983 RESID 21 (V): CB 32.200 32.200 31.749 0.451 RESID 21 (V): H 8.480 8.480 8.609 -0.129 RESID 22 (D): N 115.200 115.200 113.525 1.675 RESID 22 (D): HA 4.710 4.710 4.844 -0.134 RESID 22 (D): CA 52.400 52.400 52.656 -0.255 RESID 22 (D): CB 42.200 42.200 42.020 0.180 RESID 22 (D): H 7.310 7.310 7.519 -0.209 RESID 23 (A): N 121.000 121.000 122.798 -1.798 RESID 23 (A): HA 3.340 3.340 3.555 -0.215 RESID 23 (A): CA 54.900 54.900 55.272 -0.372 RESID 23 (A): CB 17.500 17.500 18.582 -1.082 RESID 23 (A): H 8.370 8.370 8.748 -0.378 RESID 24 (E): N 118.900 118.900 118.443 0.457 RESID 24 (E): HA 3.860 3.860 3.891 -0.031 RESID 24 (E): CA 59.700 59.700 59.423 0.277 RESID 24 (E): CB 29.100 29.100 28.842 0.258 RESID 24 (E): H 8.410 8.410 8.717 -0.307 RESID 25 (T): N 117.400 117.400 114.433 2.967 RESID 25 (T): HA 3.670 3.670 4.100 -0.430 RESID 25 (T): CA 66.800 66.800 65.718 1.082 RESID 25 (T): CB 68.000 68.000 68.667 -0.667 RESID 25 (T): H 8.380 8.380 7.903 0.477 RESID 26 (A): N 125.100 125.100 124.116 0.984 RESID 26 (A): HA 3.190 3.190 3.736 -0.546 RESID 26 (A): CA 55.000 55.000 54.224 0.776 RESID 26 (A): CB 17.300 17.300 17.640 -0.340 RESID 26 (A): H 7.220 7.220 7.097 0.123 RESID 27 (E): N 117.400 117.400 119.252 -1.852 RESID 27 (E): HA 2.590 2.590 3.665 -1.075 RESID 27 (E): CA 59.700 59.700 59.877 -0.177 RESID 27 (E): CB 29.200 29.200 29.324 -0.124 RESID 27 (E): H 8.370 8.370 8.437 -0.067 RESID 28 (K): N 116.300 116.300 119.016 -2.716 RESID 28 (K): HA 3.670 3.670 3.777 -0.107 RESID 28 (K): CA 59.600 59.600 59.523 0.077 RESID 28 (K): CB 32.200 32.200 32.097 0.103 RESID 28 (K): H 7.170 7.170 7.292 -0.122 RESID 29 (A): N 122.000 122.000 121.744 0.256 RESID 29 (A): HA 4.090 4.090 3.992 0.098 RESID 29 (A): CA 54.700 54.700 54.802 -0.102 RESID 29 (A): CB 17.500 17.500 18.017 -0.516 RESID 29 (A): H 7.200 7.200 7.135 0.065 RESID 30 (F): N 119.600 119.600 117.187 2.413 RESID 30 (F): HA 4.780 4.780 4.087 0.693 RESID 30 (F): CA 56.600 56.600 60.605 -4.005 RESID 30 (F): CB 37.400 37.400 38.057 -0.657 RESID 30 (F): H 8.610 8.610 8.128 0.482 RESID 31 (K): N 122.800 122.800 117.220 5.580 RESID 31 (K): HA 4.090 4.090 3.916 0.174 RESID 31 (K): CA 59.700 59.700 59.457 0.243 RESID 31 (K): CB 31.600 31.600 31.962 -0.362 RESID 31 (K): H 9.030 9.030 8.201 0.829 RESID 32 (Q): N 119.600 119.600 120.037 -0.437 RESID 32 (Q): HA 4.030 4.030 4.060 -0.030 RESID 32 (Q): CA 58.700 58.700 59.001 -0.301 RESID 32 (Q): CB 28.100 28.100 28.177 -0.077 RESID 32 (Q): H 7.510 7.510 7.885 -0.375 RESID 33 (Y): N 120.400 120.400 120.741 -0.341 RESID 33 (Y): HA 4.250 4.250 4.419 -0.169 RESID 33 (Y): CA 61.800 61.800 61.178 0.622 RESID 33 (Y): CB 38.700 38.700 38.344 0.356 RESID 33 (Y): H 8.080 8.080 7.901 0.179 RESID 34 (A): N 122.300 122.300 121.451 0.849 RESID 34 (A): HA 3.780 3.780 4.040 -0.260 RESID 34 (A): CA 56.100 56.100 55.300 0.800 RESID 34 (A): CB 17.700 17.700 18.548 -0.848 RESID 34 (A): H 9.210 9.210 7.727 1.483 RESID 35 (N): N 117.700 117.700 117.550 0.150 RESID 35 (N): HA 4.460 4.460 4.456 0.004 RESID 35 (N): CA 57.000 57.000 55.823 1.177 RESID 35 (N): CB 39.000 39.000 38.002 0.998 RESID 35 (N): H 8.390 8.390 8.057 0.333 RESID 36 (D): N 121.100 121.100 120.733 0.367 RESID 36 (D): HA 4.360 4.360 4.440 -0.080 RESID 36 (D): CA 56.700 56.700 57.023 -0.323 RESID 36 (D): CB 40.000 40.000 40.331 -0.332 RESID 36 (D): H 8.830 8.830 8.572 0.258 RESID 37 (N): N 115.200 115.200 115.026 0.174 RESID 37 (N): HA 4.610 4.610 4.843 -0.233 RESID 37 (N): CA 53.700 53.700 52.514 1.186 RESID 37 (N): CB 40.000 40.000 38.702 1.298 RESID 37 (N): H 7.390 7.390 7.536 -0.146 RESID 38 (G): N 108.200 108.200 107.970 0.230 RESID 38 (G): CA 46.400 46.400 46.203 0.197 RESID 38 (G): H 7.800 7.800 8.142 -0.342 RESID 39 (V): N 120.800 120.800 120.256 0.544 RESID 39 (V): HA 4.140 4.140 4.192 -0.052 RESID 39 (V): CA 61.700 61.700 62.040 -0.340 RESID 39 (V): CB 33.300 33.300 32.562 0.738 RESID 39 (V): H 8.120 8.120 8.033 0.087 RESID 40 (D): N 128.000 128.000 128.284 -0.284 RESID 40 (D): HA 4.890 4.890 4.872 0.018 RESID 40 (D): CA 52.800 52.800 53.034 -0.234 RESID 40 (D): CB 43.100 43.100 43.707 -0.607 RESID 40 (D): H 8.770 8.770 8.117 0.653 RESID 41 (G): N 107.100 107.100 109.648 -2.548 RESID 41 (G): CA 45.400 45.400 44.652 0.748 RESID 41 (G): H 7.910 7.910 8.039 -0.129 RESID 42 (V): N 120.300 120.300 121.145 -0.845 RESID 42 (V): HA 4.380 4.380 4.376 0.004 RESID 42 (V): CA 62.100 62.100 60.354 1.746 RESID 42 (V): CB 33.400 33.400 33.375 0.025 RESID 42 (V): H 8.250 8.250 7.698 0.552 RESID 43 (W): N 130.700 130.700 128.904 1.796 RESID 43 (W): HA 5.360 5.360 4.960 0.400 RESID 43 (W): CA 57.600 57.600 56.528 1.072 RESID 43 (W): CB 30.200 30.200 30.496 -0.296 RESID 43 (W): H 9.360 9.360 8.658 0.702 RESID 44 (T): N 114.500 114.500 117.971 -3.471 RESID 44 (T): HA 4.830 4.830 4.795 0.035 RESID 44 (T): CA 60.300 60.300 61.520 -1.220 RESID 44 (T): CB 72.100 72.100 70.421 1.679 RESID 44 (T): H 9.400 9.400 8.493 0.907 RESID 45 (Y): N 120.100 120.100 124.977 -4.877 RESID 45 (Y): HA 4.970 4.970 4.991 -0.021 RESID 45 (Y): CA 57.000 57.000 55.940 1.060 RESID 45 (Y): CB 41.600 41.600 40.026 1.574 RESID 45 (Y): H 8.580 8.580 8.378 0.202 RESID 46 (D): N 128.300 128.300 123.820 4.480 RESID 46 (D): HA 4.580 4.580 4.406 0.174 RESID 46 (D): CA 51.900 51.900 52.011 -0.111 RESID 46 (D): CB 43.100 43.100 44.082 -0.982 RESID 46 (D): H 7.580 7.580 8.339 -0.759 RESID 47 (D): N 124.800 124.800 124.000 0.800 RESID 47 (D): HA 4.110 4.110 4.254 -0.144 RESID 47 (D): CA 56.500 56.500 56.817 -0.317 RESID 47 (D): CB 42.100 42.100 41.270 0.830 RESID 47 (D): H 8.590 8.590 8.496 0.094 RESID 48 (A): N 119.700 119.700 120.143 -0.443 RESID 48 (A): HA 4.090 4.090 4.100 -0.010 RESID 48 (A): CA 55.000 55.000 54.147 0.853 RESID 48 (A): CB 18.300 18.300 18.448 -0.148 RESID 48 (A): H 8.340 8.340 7.802 0.538 RESID 49 (T): N 103.200 103.200 111.331 -8.131 RESID 49 (T): HA 4.390 4.390 4.572 -0.182 RESID 49 (T): CA 60.200 60.200 60.367 -0.167 RESID 49 (T): CB 70.000 70.000 70.167 -0.167 RESID 49 (T): H 7.000 7.000 7.341 -0.341 RESID 50 (K): N 123.100 123.100 120.060 3.040 RESID 50 (K): HA 4.190 4.190 4.917 -0.727 RESID 50 (K): CA 56.600 56.600 55.576 1.024 RESID 50 (K): CB 28.600 28.600 33.579 -4.979 RESID 50 (K): H 7.860 7.860 8.373 -0.513 RESID 51 (T): N 111.200 111.200 117.187 -5.987 RESID 51 (T): HA 5.490 5.490 5.071 0.419 RESID 51 (T): CA 62.300 62.300 62.298 0.002 RESID 51 (T): CB 72.100 72.100 70.791 1.309 RESID 51 (T): H 7.390 7.390 8.017 -0.627 RESID 52 (F): N 131.000 131.000 125.838 5.162 RESID 52 (F): HA 5.630 5.630 5.288 0.342 RESID 52 (F): CA 57.300 57.300 55.852 1.448 RESID 52 (F): CB 42.600 42.600 42.045 0.555 RESID 52 (F): H 10.390 10.390 9.446 0.944 RESID 53 (T): N 117.400 117.400 119.312 -1.912 RESID 53 (T): HA 5.270 5.270 5.165 0.104 RESID 53 (T): CA 61.200 61.200 61.733 -0.533 RESID 53 (T): CB 71.000 71.000 71.001 -0.001 RESID 53 (T): H 9.180 9.180 8.464 0.716 RESID 54 (V): N 123.000 123.000 128.204 -5.204 RESID 54 (V): HA 4.460 4.460 4.717 -0.257 RESID 54 (V): CA 58.100 58.100 58.792 -0.692 RESID 54 (V): CB 32.300 32.300 34.934 -2.634 RESID 54 (V): H 8.280 8.280 9.061 -0.781 RESID 55 (T): N 123.900 123.900 125.720 -1.820 RESID 55 (T): HA 4.700 4.700 4.576 0.124 RESID 55 (T): CA 61.200 61.200 61.514 -0.314 RESID 55 (T): CB 70.700 70.700 69.302 1.398 RESID 55 (T): H 8.320 8.320 8.198 0.122 N HA C CA CB H RESID 3 (Y): 2.037 0.204 ----- 0.210 2.313 0.689 RESID 4 (K): 2.088 0.021 ----- 0.678 0.114 -0.199 RESID 5 (L): -0.349 0.290 ----- -0.953 -1.922 0.171 RESID 6 (V): -1.045 -0.165 ----- 0.888 -0.422 -0.033 RESID 7 (I): -2.574 -0.438 ----- 0.166 -0.872 0.954 RESID 8 (N): 4.620 0.282 ----- -1.769 -1.619 0.071 RESID 9 (G): 2.461 ----- ----- 0.537 ----- 0.119 RESID 10 (K): 1.615 -0.224 ----- 1.045 -0.153 0.757 RESID 11 (T): -1.363 -0.014 ----- -0.056 0.249 0.915 RESID 12 (L): 1.641 -0.001 ----- -0.076 0.236 -0.487 RESID 13 (K): -1.972 0.543 ----- -2.224 1.473 -0.388 RESID 14 (G): -0.732 ----- ----- 0.965 ----- 0.230 RESID 15 (E): -0.319 0.090 ----- -0.231 0.224 0.013 RESID 16 (T): 1.016 0.075 ----- -0.279 -1.034 0.469 RESID 17 (T): -1.851 0.210 ----- -0.880 0.931 -0.073 RESID 18 (T): 0.285 0.075 ----- 0.129 0.351 0.442 RESID 19 (K): -3.961 0.278 ----- -0.150 0.915 -0.413 RESID 20 (A): -3.453 0.184 ----- 0.009 2.593 0.775 RESID 21 (V): -3.892 0.262 ----- -0.983 0.451 -0.129 RESID 22 (D): 1.675 -0.134 ----- -0.255 0.180 -0.209 RESID 23 (A): -1.798 -0.215 ----- -0.372 -1.082 -0.378 RESID 24 (E): 0.457 -0.031 ----- 0.277 0.258 -0.307 RESID 25 (T): 2.967 -0.430 ----- 1.082 -0.667 0.477 RESID 26 (A): 0.984 -0.546 ----- 0.776 -0.340 0.123 RESID 27 (E): -1.852 -1.075 ----- -0.177 -0.124 -0.067 RESID 28 (K): -2.716 -0.107 ----- 0.077 0.103 -0.122 RESID 29 (A): 0.256 0.098 ----- -0.102 -0.516 0.065 RESID 30 (F): 2.413 0.693 ----- -4.005 -0.657 0.482 RESID 31 (K): 5.580 0.174 ----- 0.243 -0.362 0.829 RESID 32 (Q): -0.437 -0.030 ----- -0.301 -0.077 -0.375 RESID 33 (Y): -0.341 -0.169 ----- 0.622 0.356 0.179 RESID 34 (A): 0.849 -0.260 ----- 0.800 -0.848 1.483 RESID 35 (N): 0.150 0.004 ----- 1.177 0.998 0.333 RESID 36 (D): 0.367 -0.080 ----- -0.323 -0.332 0.258 RESID 37 (N): 0.174 -0.233 ----- 1.186 1.298 -0.146 RESID 38 (G): 0.230 ----- ----- 0.197 ----- -0.342 RESID 39 (V): 0.544 -0.052 ----- -0.340 0.738 0.087 RESID 40 (D): -0.284 0.018 ----- -0.234 -0.607 0.653 RESID 41 (G): -2.548 ----- ----- 0.748 ----- -0.129 RESID 42 (V): -0.845 0.004 ----- 1.746 0.025 0.552 RESID 43 (W): 1.796 0.400 ----- 1.072 -0.296 0.702 RESID 44 (T): -3.471 0.035 ----- -1.220 1.679 0.907 RESID 45 (Y): -4.877 -0.021 ----- 1.060 1.574 0.202 RESID 46 (D): 4.480 0.174 ----- -0.111 -0.982 -0.759 RESID 47 (D): 0.800 -0.144 ----- -0.317 0.830 0.094 RESID 48 (A): -0.443 -0.010 ----- 0.853 -0.148 0.538 RESID 49 (T): -8.131 -0.182 ----- -0.167 -0.167 -0.341 RESID 50 (K): 3.040 -0.727 ----- 1.024 -4.979 -0.513 RESID 51 (T): -5.987 0.419 ----- 0.002 1.309 -0.627 RESID 52 (F): 5.162 0.342 ----- 1.448 0.555 0.944 RESID 53 (T): -1.912 0.104 ----- -0.533 -0.001 0.716 RESID 54 (V): -5.204 -0.257 ----- -0.692 -2.634 -0.781 RESID 55 (T): -1.820 0.124 ----- -0.314 1.398 0.122 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 53 Average Difference: 0.311 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 58 Average Difference: 0.006 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 54 Average Difference: -0.061 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 50 Average Difference: -0.009 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 54 Average Difference: -0.165 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.686 0.364 RESID 2 (Q): CA 55.600 55.600 54.786 0.814 RESID 2 (Q): CB 30.700 30.700 30.788 -0.088 RESID 2 (Q): H 8.410 8.410 8.239 0.171 RESID 3 (Y): N 124.000 124.000 122.488 1.512 RESID 3 (Y): HA 5.360 5.360 5.050 0.310 RESID 3 (Y): CA 57.100 57.100 55.530 1.570 RESID 3 (Y): CB 43.600 43.600 40.446 3.154 RESID 3 (Y): H 9.070 9.070 7.926 1.144 RESID 4 (K): N 122.500 122.500 119.946 2.554 RESID 4 (K): HA 5.220 5.220 5.230 -0.010 RESID 4 (K): CA 55.000 55.000 54.336 0.664 RESID 4 (K): CB 36.000 36.000 35.992 0.008 RESID 4 (K): H 9.100 9.100 9.301 -0.201 RESID 5 (L): N 126.400 126.400 126.985 -0.585 RESID 5 (L): HA 4.970 4.970 5.179 -0.209 RESID 5 (L): CA 52.800 52.800 54.145 -1.345 RESID 5 (L): CB 42.600 42.600 44.451 -1.851 RESID 5 (L): H 8.620 8.620 8.535 0.085 RESID 6 (V): N 127.000 127.000 127.076 -0.076 RESID 6 (V): HA 4.160 4.160 4.840 -0.680 RESID 6 (V): CA 62.300 62.300 60.409 1.891 RESID 6 (V): CB 32.700 32.700 33.755 -1.056 RESID 6 (V): H 9.190 9.190 9.354 -0.164 RESID 7 (I): N 125.400 125.400 125.357 0.043 RESID 7 (I): HA 4.090 4.090 4.355 -0.265 RESID 7 (I): CA 60.700 60.700 60.761 -0.061 RESID 7 (I): CB 39.000 39.000 38.505 0.495 RESID 7 (I): H 8.800 8.800 8.920 -0.120 RESID 8 (N): N 128.900 128.900 126.471 2.429 RESID 8 (N): HA 5.280 5.280 5.007 0.273 RESID 8 (N): CA 50.800 50.800 52.451 -1.651 RESID 8 (N): CB 38.100 38.100 38.484 -0.384 RESID 8 (N): H 8.990 8.990 8.394 0.596 RESID 9 (G): N 110.200 110.200 109.331 0.869 RESID 9 (G): CA 44.700 44.700 44.807 -0.107 RESID 9 (G): H 7.920 7.920 7.829 0.091 RESID 10 (K): N 120.700 120.700 120.064 0.636 RESID 10 (K): HA 4.060 4.060 4.245 -0.185 RESID 10 (K): CA 59.200 59.200 58.218 0.982 RESID 10 (K): CB 32.900 32.900 32.894 0.006 RESID 10 (K): H 9.520 9.520 8.187 1.333 RESID 11 (T): N 108.900 108.900 113.511 -4.611 RESID 11 (T): HA 4.360 4.360 4.456 -0.096 RESID 11 (T): CA 62.000 62.000 61.597 0.403 RESID 11 (T): CB 69.800 69.800 69.019 0.781 RESID 11 (T): H 8.790 8.790 8.207 0.583 RESID 12 (L): N 125.700 125.700 123.177 2.523 RESID 12 (L): HA 4.440 4.440 4.535 -0.095 RESID 12 (L): CA 55.000 55.000 55.187 -0.187 RESID 12 (L): CB 43.300 43.300 44.386 -1.086 RESID 12 (L): H 7.580 7.580 7.620 -0.040 RESID 13 (K): N 123.500 123.500 123.866 -0.366 RESID 13 (K): HA 5.120 5.120 5.606 -0.486 RESID 13 (K): CA 53.900 53.900 54.534 -0.634 RESID 13 (K): CB 34.800 34.800 35.530 -0.730 RESID 13 (K): H 8.140 8.140 8.355 -0.215 RESID 14 (G): N 109.100 109.100 110.008 -0.908 RESID 14 (G): CA 45.200 45.200 45.866 -0.666 RESID 14 (G): H 8.340 8.340 8.101 0.239 RESID 15 (E): N 118.200 118.200 119.039 -0.839 RESID 15 (E): HA 5.600 5.600 5.627 -0.027 RESID 15 (E): CA 54.500 54.500 54.467 0.033 RESID 15 (E): CB 33.800 33.800 33.815 -0.015 RESID 15 (E): H 8.390 8.390 8.409 -0.019 RESID 16 (T): N 115.600 115.600 113.767 1.833 RESID 16 (T): HA 4.730 4.730 4.611 0.119 RESID 16 (T): CA 60.600 60.600 60.825 -0.225 RESID 16 (T): CB 69.500 69.500 70.931 -1.431 RESID 16 (T): H 8.820 8.820 8.382 0.438 RESID 17 (T): N 111.800 111.800 114.136 -2.336 RESID 17 (T): HA 5.790 5.790 5.465 0.325 RESID 17 (T): CA 59.800 59.800 60.124 -0.324 RESID 17 (T): CB 73.100 73.100 72.229 0.871 RESID 17 (T): H 8.140 8.140 8.221 -0.081 RESID 18 (T): N 115.100 115.100 114.340 0.760 RESID 18 (T): HA 4.640 4.640 4.572 0.068 RESID 18 (T): CA 61.900 61.900 61.018 0.882 RESID 18 (T): CB 70.000 70.000 69.775 0.225 RESID 18 (T): H 8.930 8.930 8.391 0.539 RESID 19 (K): N 124.300 124.300 123.839 0.461 RESID 19 (K): HA 5.330 5.330 4.907 0.423 RESID 19 (K): CA 55.000 55.000 55.106 -0.106 RESID 19 (K): CB 33.800 33.800 34.092 -0.291 RESID 19 (K): H 7.950 7.950 8.171 -0.221 RESID 20 (A): N 124.600 124.600 125.136 -0.536 RESID 20 (A): HA 4.780 4.780 4.549 0.231 RESID 20 (A): CA 50.900 50.900 51.665 -0.765 RESID 20 (A): CB 23.800 23.800 21.688 2.112 RESID 20 (A): H 9.110 9.110 7.993 1.117 RESID 21 (V): N 115.300 115.300 116.465 -1.165 RESID 21 (V): HA 4.110 4.110 4.114 -0.004 RESID 21 (V): CA 63.300 63.300 63.572 -0.272 RESID 21 (V): CB 32.200 32.200 31.544 0.656 RESID 21 (V): H 8.480 8.480 8.494 -0.014 RESID 22 (D): N 115.200 115.200 114.982 0.218 RESID 22 (D): HA 4.710 4.710 4.717 -0.007 RESID 22 (D): CA 52.400 52.400 53.371 -0.971 RESID 22 (D): CB 42.200 42.200 42.131 0.069 RESID 22 (D): H 7.310 7.310 7.597 -0.287 RESID 23 (A): N 121.000 121.000 124.597 -3.597 RESID 23 (A): HA 3.340 3.340 3.738 -0.398 RESID 23 (A): CA 54.900 54.900 55.208 -0.308 RESID 23 (A): CB 17.500 17.500 18.652 -1.152 RESID 23 (A): H 8.370 8.370 8.732 -0.362 RESID 24 (E): N 118.900 118.900 118.853 0.047 RESID 24 (E): HA 3.860 3.860 3.930 -0.070 RESID 24 (E): CA 59.700 59.700 59.295 0.405 RESID 24 (E): CB 29.100 29.100 28.975 0.125 RESID 24 (E): H 8.410 8.410 8.839 -0.429 RESID 25 (T): N 117.400 117.400 116.192 1.208 RESID 25 (T): HA 3.670 3.670 4.001 -0.331 RESID 25 (T): CA 66.800 66.800 65.647 1.153 RESID 25 (T): CB 68.000 68.000 68.863 -0.863 RESID 25 (T): H 8.380 8.380 7.990 0.390 RESID 26 (A): N 125.100 125.100 124.323 0.777 RESID 26 (A): HA 3.190 3.190 3.570 -0.380 RESID 26 (A): CA 55.000 55.000 54.716 0.284 RESID 26 (A): CB 17.300 17.300 17.910 -0.610 RESID 26 (A): H 7.220 7.220 7.626 -0.406 RESID 27 (E): N 117.400 117.400 118.223 -0.823 RESID 27 (E): HA 2.590 2.590 3.720 -1.130 RESID 27 (E): CA 59.700 59.700 59.537 0.163 RESID 27 (E): CB 29.200 29.200 29.405 -0.205 RESID 27 (E): H 8.370 8.370 8.379 -0.009 RESID 28 (K): N 116.300 116.300 117.978 -1.678 RESID 28 (K): HA 3.670 3.670 3.875 -0.205 RESID 28 (K): CA 59.600 59.600 58.974 0.626 RESID 28 (K): CB 32.200 32.200 32.012 0.188 RESID 28 (K): H 7.170 7.170 7.428 -0.258 RESID 29 (A): N 122.000 122.000 120.015 1.985 RESID 29 (A): HA 4.090 4.090 4.088 0.002 RESID 29 (A): CA 54.700 54.700 54.223 0.477 RESID 29 (A): CB 17.500 17.500 18.455 -0.955 RESID 29 (A): H 7.200 7.200 7.088 0.112 RESID 30 (F): N 119.600 119.600 118.053 1.547 RESID 30 (F): HA 4.780 4.780 4.212 0.568 RESID 30 (F): CA 56.600 56.600 59.343 -2.743 RESID 30 (F): CB 37.400 37.400 38.004 -0.604 RESID 30 (F): H 8.610 8.610 7.693 0.917 RESID 31 (K): N 122.800 122.800 117.517 5.283 RESID 31 (K): HA 4.090 4.090 4.080 0.010 RESID 31 (K): CA 59.700 59.700 58.197 1.503 RESID 31 (K): CB 31.600 31.600 31.966 -0.366 RESID 31 (K): H 9.030 9.030 8.028 1.002 RESID 32 (Q): N 119.600 119.600 119.875 -0.275 RESID 32 (Q): HA 4.030 4.030 4.189 -0.159 RESID 32 (Q): CA 58.700 58.700 58.747 -0.047 RESID 32 (Q): CB 28.100 28.100 29.276 -1.176 RESID 32 (Q): H 7.510 7.510 7.411 0.099 RESID 33 (Y): N 120.400 120.400 121.658 -1.258 RESID 33 (Y): HA 4.250 4.250 4.046 0.204 RESID 33 (Y): CA 61.800 61.800 61.228 0.572 RESID 33 (Y): CB 38.700 38.700 38.268 0.432 RESID 33 (Y): H 8.080 8.080 8.078 0.002 RESID 34 (A): N 122.300 122.300 119.583 2.717 RESID 34 (A): HA 3.780 3.780 3.771 0.009 RESID 34 (A): CA 56.100 56.100 55.278 0.822 RESID 34 (A): CB 17.700 17.700 18.314 -0.614 RESID 34 (A): H 9.210 9.210 7.956 1.254 RESID 35 (N): N 117.700 117.700 117.629 0.071 RESID 35 (N): HA 4.460 4.460 4.460 0.000 RESID 35 (N): CA 57.000 57.000 55.990 1.010 RESID 35 (N): CB 39.000 39.000 38.039 0.961 RESID 35 (N): H 8.390 8.390 8.051 0.339 RESID 36 (D): N 121.100 121.100 120.629 0.471 RESID 36 (D): HA 4.360 4.360 4.452 -0.092 RESID 36 (D): CA 56.700 56.700 56.838 -0.138 RESID 36 (D): CB 40.000 40.000 40.785 -0.785 RESID 36 (D): H 8.830 8.830 8.595 0.235 RESID 37 (N): N 115.200 115.200 115.224 -0.024 RESID 37 (N): HA 4.610 4.610 4.795 -0.185 RESID 37 (N): CA 53.700 53.700 52.760 0.940 RESID 37 (N): CB 40.000 40.000 38.758 1.242 RESID 37 (N): H 7.390 7.390 7.614 -0.224 RESID 38 (G): N 108.200 108.200 108.586 -0.386 RESID 38 (G): CA 46.400 46.400 46.266 0.134 RESID 38 (G): H 7.800 7.800 8.231 -0.431 RESID 39 (V): N 120.800 120.800 119.534 1.266 RESID 39 (V): HA 4.140 4.140 3.982 0.158 RESID 39 (V): CA 61.700 61.700 62.760 -1.060 RESID 39 (V): CB 33.300 33.300 32.187 1.113 RESID 39 (V): H 8.120 8.120 7.952 0.168 RESID 40 (D): N 128.000 128.000 127.264 0.736 RESID 40 (D): HA 4.890 4.890 4.803 0.087 RESID 40 (D): CA 52.800 52.800 52.550 0.250 RESID 40 (D): CB 43.100 43.100 44.204 -1.104 RESID 40 (D): H 8.770 8.770 8.310 0.460 RESID 41 (G): N 107.100 107.100 108.340 -1.240 RESID 41 (G): CA 45.400 45.400 44.963 0.437 RESID 41 (G): H 7.910 7.910 7.869 0.041 RESID 42 (V): N 120.300 120.300 121.544 -1.244 RESID 42 (V): HA 4.380 4.380 4.305 0.075 RESID 42 (V): CA 62.100 62.100 59.323 2.777 RESID 42 (V): CB 33.400 33.400 33.440 -0.040 RESID 42 (V): H 8.250 8.250 7.658 0.592 RESID 43 (W): N 130.700 130.700 129.688 1.012 RESID 43 (W): HA 5.360 5.360 4.969 0.391 RESID 43 (W): CA 57.600 57.600 56.280 1.320 RESID 43 (W): CB 30.200 30.200 30.676 -0.476 RESID 43 (W): H 9.360 9.360 8.419 0.941 RESID 44 (T): N 114.500 114.500 117.278 -2.778 RESID 44 (T): HA 4.830 4.830 4.861 -0.031 RESID 44 (T): CA 60.300 60.300 61.019 -0.719 RESID 44 (T): CB 72.100 72.100 71.322 0.778 RESID 44 (T): H 9.400 9.400 8.754 0.646 RESID 45 (Y): N 120.100 120.100 121.872 -1.772 RESID 45 (Y): HA 4.970 4.970 4.686 0.284 RESID 45 (Y): CA 57.000 57.000 56.323 0.677 RESID 45 (Y): CB 41.600 41.600 39.725 1.875 RESID 45 (Y): H 8.580 8.580 8.239 0.341 RESID 46 (D): N 128.300 128.300 122.138 6.162 RESID 46 (D): HA 4.580 4.580 4.406 0.174 RESID 46 (D): CA 51.900 51.900 51.950 -0.050 RESID 46 (D): CB 43.100 43.100 43.861 -0.761 RESID 46 (D): H 7.580 7.580 8.261 -0.681 RESID 47 (D): N 124.800 124.800 124.704 0.096 RESID 47 (D): HA 4.110 4.110 4.215 -0.105 RESID 47 (D): CA 56.500 56.500 56.422 0.078 RESID 47 (D): CB 42.100 42.100 41.125 0.975 RESID 47 (D): H 8.590 8.590 8.364 0.226 RESID 48 (A): N 119.700 119.700 120.840 -1.140 RESID 48 (A): HA 4.090 4.090 4.051 0.039 RESID 48 (A): CA 55.000 55.000 54.075 0.925 RESID 48 (A): CB 18.300 18.300 19.009 -0.709 RESID 48 (A): H 8.340 8.340 7.970 0.370 RESID 49 (T): N 103.200 103.200 111.313 -8.113 RESID 49 (T): HA 4.390 4.390 4.459 -0.069 RESID 49 (T): CA 60.200 60.200 60.580 -0.380 RESID 49 (T): CB 70.000 70.000 69.986 0.015 RESID 49 (T): H 7.000 7.000 7.636 -0.636 RESID 50 (K): N 123.100 123.100 119.287 3.813 RESID 50 (K): HA 4.190 4.190 4.719 -0.529 RESID 50 (K): CA 56.600 56.600 56.190 0.410 RESID 50 (K): CB 28.600 28.600 33.697 -5.097 RESID 50 (K): H 7.860 7.860 8.390 -0.530 RESID 51 (T): N 111.200 111.200 117.273 -6.073 RESID 51 (T): HA 5.490 5.490 5.086 0.404 RESID 51 (T): CA 62.300 62.300 62.021 0.279 RESID 51 (T): CB 72.100 72.100 70.715 1.385 RESID 51 (T): H 7.390 7.390 8.045 -0.655 RESID 52 (F): N 131.000 131.000 126.031 4.969 RESID 52 (F): HA 5.630 5.630 5.406 0.224 RESID 52 (F): CA 57.300 57.300 55.827 1.473 RESID 52 (F): CB 42.600 42.600 42.248 0.352 RESID 52 (F): H 10.390 10.390 9.233 1.157 RESID 53 (T): N 117.400 117.400 118.756 -1.356 RESID 53 (T): HA 5.270 5.270 5.322 -0.052 RESID 53 (T): CA 61.200 61.200 61.477 -0.277 RESID 53 (T): CB 71.000 71.000 71.783 -0.783 RESID 53 (T): H 9.180 9.180 8.586 0.594 RESID 54 (V): N 123.000 123.000 125.053 -2.053 RESID 54 (V): HA 4.460 4.460 4.500 -0.040 RESID 54 (V): CA 58.100 58.100 59.404 -1.304 RESID 54 (V): CB 32.300 32.300 33.884 -1.584 RESID 54 (V): H 8.280 8.280 8.115 0.165 RESID 55 (T): N 123.900 123.900 124.377 -0.477 RESID 55 (T): HA 4.700 4.700 4.800 -0.100 RESID 55 (T): CA 61.200 61.200 59.621 1.579 RESID 55 (T): CB 70.700 70.700 69.949 0.751 RESID 55 (T): H 8.320 8.320 8.398 -0.078 N HA C CA CB H RESID 3 (Y): 1.512 0.310 ----- 1.570 3.154 1.144 RESID 4 (K): 2.554 -0.010 ----- 0.664 0.008 -0.201 RESID 5 (L): -0.585 -0.209 ----- -1.345 -1.851 0.085 RESID 6 (V): -0.076 -0.680 ----- 1.891 -1.056 -0.164 RESID 7 (I): 0.043 -0.265 ----- -0.061 0.495 -0.120 RESID 8 (N): 2.429 0.273 ----- -1.651 -0.384 0.596 RESID 9 (G): 0.869 ----- ----- -0.107 ----- 0.091 RESID 10 (K): 0.636 -0.185 ----- 0.982 0.006 1.333 RESID 11 (T): -4.611 -0.096 ----- 0.403 0.781 0.583 RESID 12 (L): 2.523 -0.095 ----- -0.187 -1.086 -0.040 RESID 13 (K): -0.366 -0.486 ----- -0.634 -0.730 -0.215 RESID 14 (G): -0.908 ----- ----- -0.666 ----- 0.239 RESID 15 (E): -0.839 -0.027 ----- 0.033 -0.015 -0.019 RESID 16 (T): 1.833 0.119 ----- -0.225 -1.431 0.438 RESID 17 (T): -2.336 0.325 ----- -0.324 0.871 -0.081 RESID 18 (T): 0.760 0.068 ----- 0.882 0.225 0.539 RESID 19 (K): 0.461 0.423 ----- -0.106 -0.291 -0.221 RESID 20 (A): -0.536 0.231 ----- -0.765 2.112 1.117 RESID 21 (V): -1.165 -0.004 ----- -0.272 0.656 -0.014 RESID 22 (D): 0.218 -0.007 ----- -0.971 0.069 -0.287 RESID 23 (A): -3.597 -0.398 ----- -0.308 -1.152 -0.362 RESID 24 (E): 0.047 -0.070 ----- 0.405 0.125 -0.429 RESID 25 (T): 1.208 -0.331 ----- 1.153 -0.863 0.390 RESID 26 (A): 0.777 -0.380 ----- 0.284 -0.610 -0.406 RESID 27 (E): -0.823 -1.130 ----- 0.163 -0.205 -0.009 RESID 28 (K): -1.678 -0.205 ----- 0.626 0.188 -0.258 RESID 29 (A): 1.985 0.002 ----- 0.477 -0.955 0.112 RESID 30 (F): 1.547 0.568 ----- -2.743 -0.604 0.917 RESID 31 (K): 5.283 0.010 ----- 1.503 -0.366 1.002 RESID 32 (Q): -0.275 -0.159 ----- -0.047 -1.176 0.099 RESID 33 (Y): -1.258 0.204 ----- 0.572 0.432 0.002 RESID 34 (A): 2.717 0.009 ----- 0.822 -0.614 1.254 RESID 35 (N): 0.071 0.000 ----- 1.010 0.961 0.339 RESID 36 (D): 0.471 -0.092 ----- -0.138 -0.785 0.235 RESID 37 (N): -0.024 -0.185 ----- 0.940 1.242 -0.224 RESID 38 (G): -0.386 ----- ----- 0.134 ----- -0.431 RESID 39 (V): 1.266 0.158 ----- -1.060 1.113 0.168 RESID 40 (D): 0.736 0.087 ----- 0.250 -1.104 0.460 RESID 41 (G): -1.240 ----- ----- 0.437 ----- 0.041 RESID 42 (V): -1.244 0.075 ----- 2.777 -0.040 0.592 RESID 43 (W): 1.012 0.391 ----- 1.320 -0.476 0.941 RESID 44 (T): -2.778 -0.031 ----- -0.719 0.778 0.646 RESID 45 (Y): -1.772 0.284 ----- 0.677 1.875 0.341 RESID 46 (D): 6.162 0.174 ----- -0.050 -0.761 -0.681 RESID 47 (D): 0.096 -0.105 ----- 0.078 0.975 0.226 RESID 48 (A): -1.140 0.039 ----- 0.925 -0.709 0.370 RESID 49 (T): -8.113 -0.069 ----- -0.380 0.015 -0.636 RESID 50 (K): 3.813 -0.529 ----- 0.410 -5.097 -0.530 RESID 51 (T): -6.073 0.404 ----- 0.279 1.385 -0.655 RESID 52 (F): 4.969 0.224 ----- 1.473 0.352 1.157 RESID 53 (T): -1.356 -0.052 ----- -0.277 -0.783 0.594 RESID 54 (V): -2.053 -0.040 ----- -1.304 -1.584 0.165 RESID 55 (T): -0.477 -0.100 ----- 1.579 0.751 -0.078 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 53 Average Difference: -0.005 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 58 Average Difference: 0.004 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 54 Average Difference: -0.207 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 50 Average Difference: 0.125 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 54 Average Difference: -0.191 +/- 0.513 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.287 -0.237 RESID 2 (Q): CA 55.600 55.600 53.871 1.729 RESID 2 (Q): CB 30.700 30.700 30.712 -0.012 RESID 2 (Q): H 8.410 8.410 8.161 0.249 RESID 3 (Y): N 124.000 124.000 120.900 3.100 RESID 3 (Y): HA 5.360 5.360 4.714 0.646 RESID 3 (Y): CA 57.100 57.100 56.898 0.202 RESID 3 (Y): CB 43.600 43.600 42.038 1.562 RESID 3 (Y): H 9.070 9.070 8.354 0.716 RESID 4 (K): N 122.500 122.500 119.978 2.522 RESID 4 (K): HA 5.220 5.220 5.388 -0.168 RESID 4 (K): CA 55.000 55.000 54.024 0.976 RESID 4 (K): CB 36.000 36.000 36.150 -0.150 RESID 4 (K): H 9.100 9.100 8.760 0.340 RESID 5 (L): N 126.400 126.400 125.986 0.414 RESID 5 (L): HA 4.970 4.970 5.151 -0.181 RESID 5 (L): CA 52.800 52.800 54.240 -1.440 RESID 5 (L): CB 42.600 42.600 44.922 -2.322 RESID 5 (L): H 8.620 8.620 8.386 0.234 RESID 6 (V): N 127.000 127.000 127.164 -0.164 RESID 6 (V): HA 4.160 4.160 4.670 -0.510 RESID 6 (V): CA 62.300 62.300 61.478 0.822 RESID 6 (V): CB 32.700 32.700 34.058 -1.358 RESID 6 (V): H 9.190 9.190 9.177 0.013 RESID 7 (I): N 125.400 125.400 126.180 -0.780 RESID 7 (I): HA 4.090 4.090 4.276 -0.186 RESID 7 (I): CA 60.700 60.700 60.600 0.100 RESID 7 (I): CB 39.000 39.000 38.462 0.538 RESID 7 (I): H 8.800 8.800 9.087 -0.287 RESID 8 (N): N 128.900 128.900 126.456 2.444 RESID 8 (N): HA 5.280 5.280 4.875 0.405 RESID 8 (N): CA 50.800 50.800 52.295 -1.495 RESID 8 (N): CB 38.100 38.100 38.720 -0.620 RESID 8 (N): H 8.990 8.990 8.050 0.940 RESID 9 (G): N 110.200 110.200 107.599 2.601 RESID 9 (G): CA 44.700 44.700 45.031 -0.331 RESID 9 (G): H 7.920 7.920 7.530 0.390 RESID 10 (K): N 120.700 120.700 118.603 2.097 RESID 10 (K): HA 4.060 4.060 4.281 -0.221 RESID 10 (K): CA 59.200 59.200 59.730 -0.530 RESID 10 (K): CB 32.900 32.900 33.323 -0.423 RESID 10 (K): H 9.520 9.520 9.014 0.506 RESID 11 (T): N 108.900 108.900 110.856 -1.956 RESID 11 (T): HA 4.360 4.360 4.324 0.036 RESID 11 (T): CA 62.000 62.000 62.837 -0.837 RESID 11 (T): CB 69.800 69.800 69.170 0.630 RESID 11 (T): H 8.790 8.790 8.004 0.786 RESID 12 (L): N 125.700 125.700 124.703 0.997 RESID 12 (L): HA 4.440 4.440 4.365 0.075 RESID 12 (L): CA 55.000 55.000 55.064 -0.064 RESID 12 (L): CB 43.300 43.300 42.548 0.752 RESID 12 (L): H 7.580 7.580 7.923 -0.343 RESID 13 (K): N 123.500 123.500 123.631 -0.131 RESID 13 (K): HA 5.120 5.120 5.424 -0.304 RESID 13 (K): CA 53.900 53.900 54.813 -0.913 RESID 13 (K): CB 34.800 34.800 35.954 -1.154 RESID 13 (K): H 8.140 8.140 8.254 -0.114 RESID 14 (G): N 109.100 109.100 109.872 -0.772 RESID 14 (G): CA 45.200 45.200 45.511 -0.311 RESID 14 (G): H 8.340 8.340 8.061 0.279 RESID 15 (E): N 118.200 118.200 119.141 -0.941 RESID 15 (E): HA 5.600 5.600 5.622 -0.022 RESID 15 (E): CA 54.500 54.500 54.662 -0.162 RESID 15 (E): CB 33.800 33.800 33.900 -0.100 RESID 15 (E): H 8.390 8.390 8.516 -0.126 RESID 16 (T): N 115.600 115.600 114.661 0.939 RESID 16 (T): HA 4.730 4.730 4.730 -0.000 RESID 16 (T): CA 60.600 60.600 60.227 0.373 RESID 16 (T): CB 69.500 69.500 69.601 -0.101 RESID 16 (T): H 8.820 8.820 8.483 0.337 RESID 17 (T): N 111.800 111.800 113.093 -1.293 RESID 17 (T): HA 5.790 5.790 5.765 0.025 RESID 17 (T): CA 59.800 59.800 60.604 -0.804 RESID 17 (T): CB 73.100 73.100 71.844 1.256 RESID 17 (T): H 8.140 8.140 8.188 -0.048 RESID 18 (T): N 115.100 115.100 113.791 1.309 RESID 18 (T): HA 4.640 4.640 4.523 0.117 RESID 18 (T): CA 61.900 61.900 61.347 0.553 RESID 18 (T): CB 70.000 70.000 70.788 -0.788 RESID 18 (T): H 8.930 8.930 8.289 0.641 RESID 19 (K): N 124.300 124.300 120.159 4.141 RESID 19 (K): HA 5.330 5.330 5.296 0.034 RESID 19 (K): CA 55.000 55.000 55.400 -0.400 RESID 19 (K): CB 33.800 33.800 33.623 0.177 RESID 19 (K): H 7.950 7.950 8.296 -0.346 RESID 20 (A): N 124.600 124.600 127.311 -2.711 RESID 20 (A): HA 4.780 4.780 4.801 -0.021 RESID 20 (A): CA 50.900 50.900 51.058 -0.158 RESID 20 (A): CB 23.800 23.800 22.330 1.470 RESID 20 (A): H 9.110 9.110 8.432 0.678 RESID 21 (V): N 115.300 115.300 115.341 -0.041 RESID 21 (V): HA 4.110 4.110 4.192 -0.082 RESID 21 (V): CA 63.300 63.300 63.396 -0.096 RESID 21 (V): CB 32.200 32.200 31.279 0.921 RESID 21 (V): H 8.480 8.480 8.424 0.056 RESID 22 (D): N 115.200 115.200 118.287 -3.087 RESID 22 (D): HA 4.710 4.710 4.669 0.041 RESID 22 (D): CA 52.400 52.400 53.846 -1.446 RESID 22 (D): CB 42.200 42.200 42.969 -0.769 RESID 22 (D): H 7.310 7.310 7.406 -0.096 RESID 23 (A): N 121.000 121.000 126.683 -5.683 RESID 23 (A): HA 3.340 3.340 3.530 -0.190 RESID 23 (A): CA 54.900 54.900 54.802 0.098 RESID 23 (A): CB 17.500 17.500 18.097 -0.597 RESID 23 (A): H 8.370 8.370 8.584 -0.214 RESID 24 (E): N 118.900 118.900 117.794 1.106 RESID 24 (E): HA 3.860 3.860 3.806 0.054 RESID 24 (E): CA 59.700 59.700 59.603 0.097 RESID 24 (E): CB 29.100 29.100 28.278 0.822 RESID 24 (E): H 8.410 8.410 8.589 -0.179 RESID 25 (T): N 117.400 117.400 114.812 2.588 RESID 25 (T): HA 3.670 3.670 4.060 -0.390 RESID 25 (T): CA 66.800 66.800 65.127 1.673 RESID 25 (T): CB 68.000 68.000 68.304 -0.304 RESID 25 (T): H 8.380 8.380 8.075 0.305 RESID 26 (A): N 125.100 125.100 122.376 2.724 RESID 26 (A): HA 3.190 3.190 4.038 -0.848 RESID 26 (A): CA 55.000 55.000 53.964 1.036 RESID 26 (A): CB 17.300 17.300 18.127 -0.827 RESID 26 (A): H 7.220 7.220 7.630 -0.410 RESID 27 (E): N 117.400 117.400 120.003 -2.603 RESID 27 (E): HA 2.590 2.590 3.790 -1.200 RESID 27 (E): CA 59.700 59.700 59.833 -0.133 RESID 27 (E): CB 29.200 29.200 29.235 -0.035 RESID 27 (E): H 8.370 8.370 7.809 0.561 RESID 28 (K): N 116.300 116.300 118.368 -2.068 RESID 28 (K): HA 3.670 3.670 3.883 -0.213 RESID 28 (K): CA 59.600 59.600 59.516 0.084 RESID 28 (K): CB 32.200 32.200 31.939 0.261 RESID 28 (K): H 7.170 7.170 7.431 -0.261 RESID 29 (A): N 122.000 122.000 121.879 0.121 RESID 29 (A): HA 4.090 4.090 4.113 -0.023 RESID 29 (A): CA 54.700 54.700 54.647 0.053 RESID 29 (A): CB 17.500 17.500 18.097 -0.597 RESID 29 (A): H 7.200 7.200 7.528 -0.328 RESID 30 (F): N 119.600 119.600 117.712 1.888 RESID 30 (F): HA 4.780 4.780 4.363 0.417 RESID 30 (F): CA 56.600 56.600 60.222 -3.622 RESID 30 (F): CB 37.400 37.400 38.745 -1.345 RESID 30 (F): H 8.610 8.610 8.267 0.343 RESID 31 (K): N 122.800 122.800 118.955 3.845 RESID 31 (K): HA 4.090 4.090 3.719 0.371 RESID 31 (K): CA 59.700 59.700 58.041 1.659 RESID 31 (K): CB 31.600 31.600 31.774 -0.174 RESID 31 (K): H 9.030 9.030 8.141 0.889 RESID 32 (Q): N 119.600 119.600 119.743 -0.143 RESID 32 (Q): HA 4.030 4.030 3.929 0.101 RESID 32 (Q): CA 58.700 58.700 59.438 -0.738 RESID 32 (Q): CB 28.100 28.100 28.639 -0.539 RESID 32 (Q): H 7.510 7.510 8.336 -0.826 RESID 33 (Y): N 120.400 120.400 119.843 0.557 RESID 33 (Y): HA 4.250 4.250 4.143 0.107 RESID 33 (Y): CA 61.800 61.800 60.699 1.101 RESID 33 (Y): CB 38.700 38.700 38.155 0.545 RESID 33 (Y): H 8.080 8.080 7.812 0.268 RESID 34 (A): N 122.300 122.300 121.425 0.875 RESID 34 (A): HA 3.780 3.780 3.936 -0.156 RESID 34 (A): CA 56.100 56.100 55.196 0.904 RESID 34 (A): CB 17.700 17.700 18.292 -0.592 RESID 34 (A): H 9.210 9.210 7.986 1.224 RESID 35 (N): N 117.700 117.700 117.580 0.120 RESID 35 (N): HA 4.460 4.460 4.459 0.001 RESID 35 (N): CA 57.000 57.000 55.667 1.333 RESID 35 (N): CB 39.000 39.000 38.015 0.985 RESID 35 (N): H 8.390 8.390 7.976 0.414 RESID 36 (D): N 121.100 121.100 121.181 -0.081 RESID 36 (D): HA 4.360 4.360 4.416 -0.056 RESID 36 (D): CA 56.700 56.700 56.861 -0.161 RESID 36 (D): CB 40.000 40.000 40.485 -0.485 RESID 36 (D): H 8.830 8.830 8.435 0.395 RESID 37 (N): N 115.200 115.200 114.991 0.209 RESID 37 (N): HA 4.610 4.610 4.805 -0.195 RESID 37 (N): CA 53.700 53.700 52.690 1.010 RESID 37 (N): CB 40.000 40.000 38.927 1.073 RESID 37 (N): H 7.390 7.390 7.448 -0.058 RESID 38 (G): N 108.200 108.200 108.925 -0.725 RESID 38 (G): CA 46.400 46.400 46.296 0.104 RESID 38 (G): H 7.800 7.800 8.201 -0.401 RESID 39 (V): N 120.800 120.800 119.964 0.836 RESID 39 (V): HA 4.140 4.140 4.166 -0.026 RESID 39 (V): CA 61.700 61.700 61.840 -0.140 RESID 39 (V): CB 33.300 33.300 33.136 0.164 RESID 39 (V): H 8.120 8.120 7.993 0.127 RESID 40 (D): N 128.000 128.000 126.947 1.053 RESID 40 (D): HA 4.890 4.890 4.979 -0.089 RESID 40 (D): CA 52.800 52.800 52.443 0.357 RESID 40 (D): CB 43.100 43.100 44.222 -1.122 RESID 40 (D): H 8.770 8.770 8.299 0.471 RESID 41 (G): N 107.100 107.100 107.118 -0.018 RESID 41 (G): CA 45.400 45.400 44.954 0.446 RESID 41 (G): H 7.910 7.910 8.041 -0.131 RESID 42 (V): N 120.300 120.300 118.024 2.276 RESID 42 (V): HA 4.380 4.380 4.602 -0.222 RESID 42 (V): CA 62.100 62.100 60.312 1.788 RESID 42 (V): CB 33.400 33.400 32.997 0.403 RESID 42 (V): H 8.250 8.250 7.630 0.620 RESID 43 (W): N 130.700 130.700 127.930 2.770 RESID 43 (W): HA 5.360 5.360 5.070 0.290 RESID 43 (W): CA 57.600 57.600 56.225 1.375 RESID 43 (W): CB 30.200 30.200 31.000 -0.800 RESID 43 (W): H 9.360 9.360 8.544 0.816 RESID 44 (T): N 114.500 114.500 119.854 -5.354 RESID 44 (T): HA 4.830 4.830 4.723 0.107 RESID 44 (T): CA 60.300 60.300 61.401 -1.101 RESID 44 (T): CB 72.100 72.100 70.467 1.633 RESID 44 (T): H 9.400 9.400 8.750 0.650 RESID 45 (Y): N 120.100 120.100 125.103 -5.003 RESID 45 (Y): HA 4.970 4.970 4.967 0.003 RESID 45 (Y): CA 57.000 57.000 57.236 -0.236 RESID 45 (Y): CB 41.600 41.600 40.393 1.207 RESID 45 (Y): H 8.580 8.580 8.411 0.169 RESID 46 (D): N 128.300 128.300 124.465 3.835 RESID 46 (D): HA 4.580 4.580 4.455 0.125 RESID 46 (D): CA 51.900 51.900 52.054 -0.154 RESID 46 (D): CB 43.100 43.100 44.544 -1.444 RESID 46 (D): H 7.580 7.580 8.472 -0.892 RESID 47 (D): N 124.800 124.800 124.383 0.417 RESID 47 (D): HA 4.110 4.110 4.565 -0.455 RESID 47 (D): CA 56.500 56.500 56.493 0.007 RESID 47 (D): CB 42.100 42.100 41.118 0.982 RESID 47 (D): H 8.590 8.590 8.393 0.197 RESID 48 (A): N 119.700 119.700 122.232 -2.532 RESID 48 (A): HA 4.090 4.090 4.183 -0.093 RESID 48 (A): CA 55.000 55.000 54.060 0.940 RESID 48 (A): CB 18.300 18.300 18.797 -0.496 RESID 48 (A): H 8.340 8.340 8.071 0.269 RESID 49 (T): N 103.200 103.200 112.250 -9.050 RESID 49 (T): HA 4.390 4.390 4.398 -0.008 RESID 49 (T): CA 60.200 60.200 61.157 -0.957 RESID 49 (T): CB 70.000 70.000 70.082 -0.081 RESID 49 (T): H 7.000 7.000 8.429 -1.429 RESID 50 (K): N 123.100 123.100 119.366 3.734 RESID 50 (K): HA 4.190 4.190 4.699 -0.509 RESID 50 (K): CA 56.600 56.600 55.922 0.678 RESID 50 (K): CB 28.600 28.600 33.260 -4.660 RESID 50 (K): H 7.860 7.860 8.340 -0.480 RESID 51 (T): N 111.200 111.200 116.129 -4.929 RESID 51 (T): HA 5.490 5.490 4.240 1.250 RESID 51 (T): CA 62.300 62.300 61.380 0.920 RESID 51 (T): CB 72.100 72.100 69.450 2.650 RESID 51 (T): H 7.390 7.390 7.790 -0.400 RESID 52 (F): N 131.000 131.000 128.504 2.496 RESID 52 (F): HA 5.630 5.630 5.220 0.410 RESID 52 (F): CA 57.300 57.300 54.930 2.370 RESID 52 (F): CB 42.600 42.600 40.723 1.877 RESID 52 (F): H 10.390 10.390 8.263 2.127 RESID 53 (T): N 117.400 117.400 116.600 0.800 RESID 53 (T): HA 5.270 5.270 5.120 0.150 RESID 53 (T): CA 61.200 61.200 61.465 -0.265 RESID 53 (T): CB 71.000 71.000 71.875 -0.875 RESID 53 (T): H 9.180 9.180 8.898 0.282 RESID 54 (V): N 123.000 123.000 124.605 -1.605 RESID 54 (V): HA 4.460 4.460 4.498 -0.038 RESID 54 (V): CA 58.100 58.100 58.993 -0.894 RESID 54 (V): CB 32.300 32.300 33.555 -1.255 RESID 54 (V): H 8.280 8.280 8.155 0.125 RESID 55 (T): N 123.900 123.900 124.730 -0.830 RESID 55 (T): HA 4.700 4.700 4.827 -0.127 RESID 55 (T): CA 61.200 61.200 60.847 0.353 RESID 55 (T): CB 70.700 70.700 70.630 0.070 RESID 55 (T): H 8.320 8.320 8.121 0.199 N HA C CA CB H RESID 3 (Y): 3.100 0.646 ----- 0.202 1.562 0.716 RESID 4 (K): 2.522 -0.168 ----- 0.976 -0.150 0.340 RESID 5 (L): 0.414 -0.181 ----- -1.440 -2.322 0.234 RESID 6 (V): -0.164 -0.510 ----- 0.822 -1.358 0.013 RESID 7 (I): -0.780 -0.186 ----- 0.100 0.538 -0.287 RESID 8 (N): 2.444 0.405 ----- -1.495 -0.620 0.940 RESID 9 (G): 2.601 ----- ----- -0.331 ----- 0.390 RESID 10 (K): 2.097 -0.221 ----- -0.530 -0.423 0.506 RESID 11 (T): -1.956 0.036 ----- -0.837 0.630 0.786 RESID 12 (L): 0.997 0.075 ----- -0.064 0.752 -0.343 RESID 13 (K): -0.131 -0.304 ----- -0.913 -1.154 -0.114 RESID 14 (G): -0.772 ----- ----- -0.311 ----- 0.279 RESID 15 (E): -0.941 -0.022 ----- -0.162 -0.100 -0.126 RESID 16 (T): 0.939 -0.000 ----- 0.373 -0.101 0.337 RESID 17 (T): -1.293 0.025 ----- -0.804 1.256 -0.048 RESID 18 (T): 1.309 0.117 ----- 0.553 -0.788 0.641 RESID 19 (K): 4.141 0.034 ----- -0.400 0.177 -0.346 RESID 20 (A): -2.711 -0.021 ----- -0.158 1.470 0.678 RESID 21 (V): -0.041 -0.082 ----- -0.096 0.921 0.056 RESID 22 (D): -3.087 0.041 ----- -1.446 -0.769 -0.096 RESID 23 (A): -5.683 -0.190 ----- 0.098 -0.597 -0.214 RESID 24 (E): 1.106 0.054 ----- 0.097 0.822 -0.179 RESID 25 (T): 2.588 -0.390 ----- 1.673 -0.304 0.305 RESID 26 (A): 2.724 -0.848 ----- 1.036 -0.827 -0.410 RESID 27 (E): -2.603 -1.200 ----- -0.133 -0.035 0.561 RESID 28 (K): -2.068 -0.213 ----- 0.084 0.261 -0.261 RESID 29 (A): 0.121 -0.023 ----- 0.053 -0.597 -0.328 RESID 30 (F): 1.888 0.417 ----- -3.622 -1.345 0.343 RESID 31 (K): 3.845 0.371 ----- 1.659 -0.174 0.889 RESID 32 (Q): -0.143 0.101 ----- -0.738 -0.539 -0.826 RESID 33 (Y): 0.557 0.107 ----- 1.101 0.545 0.268 RESID 34 (A): 0.875 -0.156 ----- 0.904 -0.592 1.224 RESID 35 (N): 0.120 0.001 ----- 1.333 0.985 0.414 RESID 36 (D): -0.081 -0.056 ----- -0.161 -0.485 0.395 RESID 37 (N): 0.209 -0.195 ----- 1.010 1.073 -0.058 RESID 38 (G): -0.725 ----- ----- 0.104 ----- -0.401 RESID 39 (V): 0.836 -0.026 ----- -0.140 0.164 0.127 RESID 40 (D): 1.053 -0.089 ----- 0.357 -1.122 0.471 RESID 41 (G): -0.018 ----- ----- 0.446 ----- -0.131 RESID 42 (V): 2.276 -0.222 ----- 1.788 0.403 0.620 RESID 43 (W): 2.770 0.290 ----- 1.375 -0.800 0.816 RESID 44 (T): -5.354 0.107 ----- -1.101 1.633 0.650 RESID 45 (Y): -5.003 0.003 ----- -0.236 1.207 0.169 RESID 46 (D): 3.835 0.125 ----- -0.154 -1.444 -0.892 RESID 47 (D): 0.417 -0.455 ----- 0.007 0.982 0.197 RESID 48 (A): -2.532 -0.093 ----- 0.940 -0.496 0.269 RESID 49 (T): -9.050 -0.008 ----- -0.957 -0.081 -1.429 RESID 50 (K): 3.734 -0.509 ----- 0.678 -4.660 -0.480 RESID 51 (T): -4.929 1.250 ----- 0.920 2.650 -0.400 RESID 52 (F): 2.496 0.410 ----- 2.370 1.877 2.127 RESID 53 (T): 0.800 0.150 ----- -0.265 -0.875 0.282 RESID 54 (V): -1.605 -0.038 ----- -0.894 -1.255 0.125 RESID 55 (T): -0.830 -0.127 ----- 0.353 0.070 0.199 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 53 Average Difference: -0.006 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 58 Average Difference: 0.002 +/- 0.358 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: 1.019 ppm Count: 54 Average Difference: -0.107 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 50 Average Difference: 0.081 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 54 Average Difference: -0.171 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.716 0.334 RESID 2 (Q): CA 55.600 55.600 54.188 1.411 RESID 2 (Q): CB 30.700 30.700 30.173 0.527 RESID 2 (Q): H 8.410 8.410 8.247 0.163 RESID 3 (Y): N 124.000 124.000 119.957 4.043 RESID 3 (Y): HA 5.360 5.360 4.719 0.641 RESID 3 (Y): CA 57.100 57.100 55.654 1.446 RESID 3 (Y): CB 43.600 43.600 40.901 2.699 RESID 3 (Y): H 9.070 9.070 7.704 1.366 RESID 4 (K): N 122.500 122.500 119.330 3.170 RESID 4 (K): HA 5.220 5.220 5.380 -0.160 RESID 4 (K): CA 55.000 55.000 54.076 0.924 RESID 4 (K): CB 36.000 36.000 36.809 -0.809 RESID 4 (K): H 9.100 9.100 8.848 0.252 RESID 5 (L): N 126.400 126.400 125.172 1.228 RESID 5 (L): HA 4.970 4.970 5.126 -0.156 RESID 5 (L): CA 52.800 52.800 54.026 -1.226 RESID 5 (L): CB 42.600 42.600 44.856 -2.256 RESID 5 (L): H 8.620 8.620 8.440 0.180 RESID 6 (V): N 127.000 127.000 127.503 -0.503 RESID 6 (V): HA 4.160 4.160 4.711 -0.551 RESID 6 (V): CA 62.300 62.300 61.203 1.097 RESID 6 (V): CB 32.700 32.700 34.002 -1.302 RESID 6 (V): H 9.190 9.190 9.249 -0.059 RESID 7 (I): N 125.400 125.400 126.008 -0.608 RESID 7 (I): HA 4.090 4.090 4.459 -0.369 RESID 7 (I): CA 60.700 60.700 60.631 0.069 RESID 7 (I): CB 39.000 39.000 38.151 0.849 RESID 7 (I): H 8.800 8.800 9.104 -0.304 RESID 8 (N): N 128.900 128.900 126.436 2.464 RESID 8 (N): HA 5.280 5.280 4.870 0.410 RESID 8 (N): CA 50.800 50.800 52.387 -1.587 RESID 8 (N): CB 38.100 38.100 38.646 -0.546 RESID 8 (N): H 8.990 8.990 8.486 0.504 RESID 9 (G): N 110.200 110.200 107.328 2.872 RESID 9 (G): CA 44.700 44.700 45.124 -0.424 RESID 9 (G): H 7.920 7.920 7.587 0.333 RESID 10 (K): N 120.700 120.700 119.034 1.666 RESID 10 (K): HA 4.060 4.060 4.330 -0.270 RESID 10 (K): CA 59.200 59.200 58.512 0.688 RESID 10 (K): CB 32.900 32.900 33.359 -0.459 RESID 10 (K): H 9.520 9.520 8.573 0.947 RESID 11 (T): N 108.900 108.900 110.178 -1.278 RESID 11 (T): HA 4.360 4.360 4.355 0.005 RESID 11 (T): CA 62.000 62.000 61.806 0.194 RESID 11 (T): CB 69.800 69.800 69.933 -0.133 RESID 11 (T): H 8.790 8.790 8.078 0.712 RESID 12 (L): N 125.700 125.700 124.564 1.136 RESID 12 (L): HA 4.440 4.440 4.290 0.150 RESID 12 (L): CA 55.000 55.000 55.388 -0.388 RESID 12 (L): CB 43.300 43.300 42.471 0.829 RESID 12 (L): H 7.580 7.580 8.143 -0.563 RESID 13 (K): N 123.500 123.500 123.762 -0.262 RESID 13 (K): HA 5.120 5.120 5.447 -0.327 RESID 13 (K): CA 53.900 53.900 54.756 -0.856 RESID 13 (K): CB 34.800 34.800 35.948 -1.148 RESID 13 (K): H 8.140 8.140 8.229 -0.089 RESID 14 (G): N 109.100 109.100 110.053 -0.953 RESID 14 (G): CA 45.200 45.200 45.881 -0.681 RESID 14 (G): H 8.340 8.340 8.039 0.301 RESID 15 (E): N 118.200 118.200 118.910 -0.710 RESID 15 (E): HA 5.600 5.600 5.633 -0.033 RESID 15 (E): CA 54.500 54.500 54.646 -0.146 RESID 15 (E): CB 33.800 33.800 33.856 -0.056 RESID 15 (E): H 8.390 8.390 8.324 0.066 RESID 16 (T): N 115.600 115.600 113.943 1.657 RESID 16 (T): HA 4.730 4.730 4.689 0.041 RESID 16 (T): CA 60.600 60.600 60.818 -0.218 RESID 16 (T): CB 69.500 69.500 69.958 -0.458 RESID 16 (T): H 8.820 8.820 8.455 0.365 RESID 17 (T): N 111.800 111.800 113.567 -1.767 RESID 17 (T): HA 5.790 5.790 5.701 0.089 RESID 17 (T): CA 59.800 59.800 60.337 -0.537 RESID 17 (T): CB 73.100 73.100 72.280 0.820 RESID 17 (T): H 8.140 8.140 8.191 -0.051 RESID 18 (T): N 115.100 115.100 113.374 1.726 RESID 18 (T): HA 4.640 4.640 4.462 0.178 RESID 18 (T): CA 61.900 61.900 61.260 0.640 RESID 18 (T): CB 70.000 70.000 69.559 0.441 RESID 18 (T): H 8.930 8.930 8.236 0.694 RESID 19 (K): N 124.300 124.300 120.327 3.973 RESID 19 (K): HA 5.330 5.330 4.435 0.895 RESID 19 (K): CA 55.000 55.000 55.763 -0.763 RESID 19 (K): CB 33.800 33.800 33.805 -0.005 RESID 19 (K): H 7.950 7.950 8.239 -0.289 RESID 20 (A): N 124.600 124.600 126.402 -1.802 RESID 20 (A): HA 4.780 4.780 4.622 0.158 RESID 20 (A): CA 50.900 50.900 51.535 -0.635 RESID 20 (A): CB 23.800 23.800 20.875 2.925 RESID 20 (A): H 9.110 9.110 8.247 0.863 RESID 21 (V): N 115.300 115.300 115.875 -0.575 RESID 21 (V): HA 4.110 4.110 4.153 -0.043 RESID 21 (V): CA 63.300 63.300 62.722 0.578 RESID 21 (V): CB 32.200 32.200 31.310 0.890 RESID 21 (V): H 8.480 8.480 8.171 0.309 RESID 22 (D): N 115.200 115.200 113.774 1.426 RESID 22 (D): HA 4.710 4.710 4.673 0.037 RESID 22 (D): CA 52.400 52.400 53.504 -1.104 RESID 22 (D): CB 42.200 42.200 41.638 0.562 RESID 22 (D): H 7.310 7.310 7.675 -0.365 RESID 23 (A): N 121.000 121.000 123.326 -2.326 RESID 23 (A): HA 3.340 3.340 3.663 -0.323 RESID 23 (A): CA 54.900 54.900 54.964 -0.064 RESID 23 (A): CB 17.500 17.500 17.931 -0.431 RESID 23 (A): H 8.370 8.370 8.649 -0.279 RESID 24 (E): N 118.900 118.900 118.269 0.631 RESID 24 (E): HA 3.860 3.860 4.119 -0.259 RESID 24 (E): CA 59.700 59.700 59.015 0.685 RESID 24 (E): CB 29.100 29.100 29.032 0.068 RESID 24 (E): H 8.410 8.410 8.417 -0.007 RESID 25 (T): N 117.400 117.400 115.854 1.546 RESID 25 (T): HA 3.670 3.670 4.145 -0.475 RESID 25 (T): CA 66.800 66.800 65.412 1.388 RESID 25 (T): CB 68.000 68.000 69.016 -1.016 RESID 25 (T): H 8.380 8.380 8.003 0.377 RESID 26 (A): N 125.100 125.100 124.116 0.984 RESID 26 (A): HA 3.190 3.190 4.087 -0.897 RESID 26 (A): CA 55.000 55.000 54.448 0.552 RESID 26 (A): CB 17.300 17.300 18.575 -1.275 RESID 26 (A): H 7.220 7.220 8.382 -1.162 RESID 27 (E): N 117.400 117.400 119.417 -2.017 RESID 27 (E): HA 2.590 2.590 3.931 -1.341 RESID 27 (E): CA 59.700 59.700 59.725 -0.025 RESID 27 (E): CB 29.200 29.200 29.341 -0.141 RESID 27 (E): H 8.370 8.370 8.448 -0.078 RESID 28 (K): N 116.300 116.300 118.714 -2.414 RESID 28 (K): HA 3.670 3.670 3.844 -0.174 RESID 28 (K): CA 59.600 59.600 59.433 0.167 RESID 28 (K): CB 32.200 32.200 31.876 0.324 RESID 28 (K): H 7.170 7.170 7.561 -0.391 RESID 29 (A): N 122.000 122.000 120.459 1.541 RESID 29 (A): HA 4.090 4.090 4.115 -0.025 RESID 29 (A): CA 54.700 54.700 54.755 -0.055 RESID 29 (A): CB 17.500 17.500 18.131 -0.631 RESID 29 (A): H 7.200 7.200 7.676 -0.476 RESID 30 (F): N 119.600 119.600 117.562 2.038 RESID 30 (F): HA 4.780 4.780 4.535 0.245 RESID 30 (F): CA 56.600 56.600 59.748 -3.148 RESID 30 (F): CB 37.400 37.400 39.028 -1.628 RESID 30 (F): H 8.610 8.610 7.624 0.986 RESID 31 (K): N 122.800 122.800 119.886 2.914 RESID 31 (K): HA 4.090 4.090 3.681 0.409 RESID 31 (K): CA 59.700 59.700 59.439 0.261 RESID 31 (K): CB 31.600 31.600 31.852 -0.252 RESID 31 (K): H 9.030 9.030 8.331 0.699 RESID 32 (Q): N 119.600 119.600 119.981 -0.381 RESID 32 (Q): HA 4.030 4.030 4.042 -0.012 RESID 32 (Q): CA 58.700 58.700 59.478 -0.778 RESID 32 (Q): CB 28.100 28.100 28.521 -0.421 RESID 32 (Q): H 7.510 7.510 8.650 -1.140 RESID 33 (Y): N 120.400 120.400 120.750 -0.350 RESID 33 (Y): HA 4.250 4.250 4.198 0.052 RESID 33 (Y): CA 61.800 61.800 61.273 0.527 RESID 33 (Y): CB 38.700 38.700 38.318 0.382 RESID 33 (Y): H 8.080 8.080 7.776 0.304 RESID 34 (A): N 122.300 122.300 121.123 1.177 RESID 34 (A): HA 3.780 3.780 3.950 -0.170 RESID 34 (A): CA 56.100 56.100 54.842 1.258 RESID 34 (A): CB 17.700 17.700 18.755 -1.055 RESID 34 (A): H 9.210 9.210 7.625 1.585 RESID 35 (N): N 117.700 117.700 118.798 -1.098 RESID 35 (N): HA 4.460 4.460 4.473 -0.013 RESID 35 (N): CA 57.000 57.000 55.894 1.106 RESID 35 (N): CB 39.000 39.000 38.036 0.964 RESID 35 (N): H 8.390 8.390 8.572 -0.182 RESID 36 (D): N 121.100 121.100 120.724 0.376 RESID 36 (D): HA 4.360 4.360 4.458 -0.098 RESID 36 (D): CA 56.700 56.700 56.765 -0.065 RESID 36 (D): CB 40.000 40.000 40.499 -0.499 RESID 36 (D): H 8.830 8.830 8.767 0.063 RESID 37 (N): N 115.200 115.200 115.833 -0.633 RESID 37 (N): HA 4.610 4.610 4.789 -0.179 RESID 37 (N): CA 53.700 53.700 52.493 1.206 RESID 37 (N): CB 40.000 40.000 39.151 0.849 RESID 37 (N): H 7.390 7.390 7.845 -0.455 RESID 38 (G): N 108.200 108.200 110.190 -1.990 RESID 38 (G): CA 46.400 46.400 45.133 1.267 RESID 38 (G): H 7.800 7.800 8.228 -0.428 RESID 39 (V): N 120.800 120.800 118.921 1.879 RESID 39 (V): HA 4.140 4.140 3.881 0.259 RESID 39 (V): CA 61.700 61.700 62.602 -0.902 RESID 39 (V): CB 33.300 33.300 31.370 1.930 RESID 39 (V): H 8.120 8.120 8.202 -0.082 RESID 40 (D): N 128.000 128.000 125.387 2.613 RESID 40 (D): HA 4.890 4.890 4.858 0.032 RESID 40 (D): CA 52.800 52.800 53.855 -1.055 RESID 40 (D): CB 43.100 43.100 43.560 -0.460 RESID 40 (D): H 8.770 8.770 8.187 0.583 RESID 41 (G): N 107.100 107.100 109.377 -2.277 RESID 41 (G): CA 45.400 45.400 44.310 1.090 RESID 41 (G): H 7.910 7.910 7.932 -0.022 RESID 42 (V): N 120.300 120.300 117.848 2.452 RESID 42 (V): HA 4.380 4.380 4.463 -0.083 RESID 42 (V): CA 62.100 62.100 61.103 0.996 RESID 42 (V): CB 33.400 33.400 33.080 0.320 RESID 42 (V): H 8.250 8.250 7.948 0.302 RESID 43 (W): N 130.700 130.700 127.416 3.284 RESID 43 (W): HA 5.360 5.360 4.956 0.404 RESID 43 (W): CA 57.600 57.600 56.677 0.923 RESID 43 (W): CB 30.200 30.200 30.350 -0.150 RESID 43 (W): H 9.360 9.360 8.494 0.866 RESID 44 (T): N 114.500 114.500 118.329 -3.829 RESID 44 (T): HA 4.830 4.830 4.619 0.211 RESID 44 (T): CA 60.300 60.300 61.112 -0.812 RESID 44 (T): CB 72.100 72.100 70.398 1.702 RESID 44 (T): H 9.400 9.400 8.700 0.700 RESID 45 (Y): N 120.100 120.100 125.667 -5.567 RESID 45 (Y): HA 4.970 4.970 4.793 0.177 RESID 45 (Y): CA 57.000 57.000 57.343 -0.343 RESID 45 (Y): CB 41.600 41.600 40.461 1.139 RESID 45 (Y): H 8.580 8.580 8.365 0.215 RESID 46 (D): N 128.300 128.300 124.833 3.467 RESID 46 (D): HA 4.580 4.580 4.419 0.161 RESID 46 (D): CA 51.900 51.900 51.918 -0.018 RESID 46 (D): CB 43.100 43.100 44.548 -1.448 RESID 46 (D): H 7.580 7.580 8.488 -0.908 RESID 47 (D): N 124.800 124.800 123.797 1.003 RESID 47 (D): HA 4.110 4.110 4.482 -0.372 RESID 47 (D): CA 56.500 56.500 56.151 0.349 RESID 47 (D): CB 42.100 42.100 41.164 0.935 RESID 47 (D): H 8.590 8.590 8.408 0.182 RESID 48 (A): N 119.700 119.700 121.748 -2.048 RESID 48 (A): HA 4.090 4.090 4.178 -0.088 RESID 48 (A): CA 55.000 55.000 53.914 1.086 RESID 48 (A): CB 18.300 18.300 18.804 -0.504 RESID 48 (A): H 8.340 8.340 7.872 0.468 RESID 49 (T): N 103.200 103.200 111.286 -8.086 RESID 49 (T): HA 4.390 4.390 4.428 -0.037 RESID 49 (T): CA 60.200 60.200 60.543 -0.343 RESID 49 (T): CB 70.000 70.000 69.642 0.358 RESID 49 (T): H 7.000 7.000 8.198 -1.198 RESID 50 (K): N 123.100 123.100 120.970 2.130 RESID 50 (K): HA 4.190 4.190 4.604 -0.414 RESID 50 (K): CA 56.600 56.600 55.270 1.330 RESID 50 (K): CB 28.600 28.600 33.057 -4.457 RESID 50 (K): H 7.860 7.860 8.364 -0.504 RESID 51 (T): N 111.200 111.200 117.185 -5.985 RESID 51 (T): HA 5.490 5.490 4.498 0.992 RESID 51 (T): CA 62.300 62.300 61.837 0.463 RESID 51 (T): CB 72.100 72.100 69.209 2.891 RESID 51 (T): H 7.390 7.390 7.487 -0.097 RESID 52 (F): N 131.000 131.000 128.285 2.715 RESID 52 (F): HA 5.630 5.630 5.114 0.516 RESID 52 (F): CA 57.300 57.300 54.866 2.434 RESID 52 (F): CB 42.600 42.600 40.951 1.649 RESID 52 (F): H 10.390 10.390 8.408 1.982 RESID 53 (T): N 117.400 117.400 116.868 0.532 RESID 53 (T): HA 5.270 5.270 5.191 0.079 RESID 53 (T): CA 61.200 61.200 61.619 -0.419 RESID 53 (T): CB 71.000 71.000 71.737 -0.737 RESID 53 (T): H 9.180 9.180 8.743 0.437 RESID 54 (V): N 123.000 123.000 124.942 -1.942 RESID 54 (V): HA 4.460 4.460 4.502 -0.042 RESID 54 (V): CA 58.100 58.100 59.134 -1.034 RESID 54 (V): CB 32.300 32.300 35.225 -2.925 RESID 54 (V): H 8.280 8.280 8.586 -0.306 RESID 55 (T): N 123.900 123.900 117.982 5.918 RESID 55 (T): HA 4.700 4.700 4.632 0.068 RESID 55 (T): CA 61.200 61.200 59.458 1.742 RESID 55 (T): CB 70.700 70.700 70.891 -0.191 RESID 55 (T): H 8.320 8.320 8.150 0.170 N HA C CA CB H RESID 3 (Y): 4.043 0.641 ----- 1.446 2.699 1.366 RESID 4 (K): 3.170 -0.160 ----- 0.924 -0.809 0.252 RESID 5 (L): 1.228 -0.156 ----- -1.226 -2.256 0.180 RESID 6 (V): -0.503 -0.551 ----- 1.097 -1.302 -0.059 RESID 7 (I): -0.608 -0.369 ----- 0.069 0.849 -0.304 RESID 8 (N): 2.464 0.410 ----- -1.587 -0.546 0.504 RESID 9 (G): 2.872 ----- ----- -0.424 ----- 0.333 RESID 10 (K): 1.666 -0.270 ----- 0.688 -0.459 0.947 RESID 11 (T): -1.278 0.005 ----- 0.194 -0.133 0.712 RESID 12 (L): 1.136 0.150 ----- -0.388 0.829 -0.563 RESID 13 (K): -0.262 -0.327 ----- -0.856 -1.148 -0.089 RESID 14 (G): -0.953 ----- ----- -0.681 ----- 0.301 RESID 15 (E): -0.710 -0.033 ----- -0.146 -0.056 0.066 RESID 16 (T): 1.657 0.041 ----- -0.218 -0.458 0.365 RESID 17 (T): -1.767 0.089 ----- -0.537 0.820 -0.051 RESID 18 (T): 1.726 0.178 ----- 0.640 0.441 0.694 RESID 19 (K): 3.973 0.895 ----- -0.763 -0.005 -0.289 RESID 20 (A): -1.802 0.158 ----- -0.635 2.925 0.863 RESID 21 (V): -0.575 -0.043 ----- 0.578 0.890 0.309 RESID 22 (D): 1.426 0.037 ----- -1.104 0.562 -0.365 RESID 23 (A): -2.326 -0.323 ----- -0.064 -0.431 -0.279 RESID 24 (E): 0.631 -0.259 ----- 0.685 0.068 -0.007 RESID 25 (T): 1.546 -0.475 ----- 1.388 -1.016 0.377 RESID 26 (A): 0.984 -0.897 ----- 0.552 -1.275 -1.162 RESID 27 (E): -2.017 -1.341 ----- -0.025 -0.141 -0.078 RESID 28 (K): -2.414 -0.174 ----- 0.167 0.324 -0.391 RESID 29 (A): 1.541 -0.025 ----- -0.055 -0.631 -0.476 RESID 30 (F): 2.038 0.245 ----- -3.148 -1.628 0.986 RESID 31 (K): 2.914 0.409 ----- 0.261 -0.252 0.699 RESID 32 (Q): -0.381 -0.012 ----- -0.778 -0.421 -1.140 RESID 33 (Y): -0.350 0.052 ----- 0.527 0.382 0.304 RESID 34 (A): 1.177 -0.170 ----- 1.258 -1.055 1.585 RESID 35 (N): -1.098 -0.013 ----- 1.106 0.964 -0.182 RESID 36 (D): 0.376 -0.098 ----- -0.065 -0.499 0.063 RESID 37 (N): -0.633 -0.179 ----- 1.206 0.849 -0.455 RESID 38 (G): -1.990 ----- ----- 1.267 ----- -0.428 RESID 39 (V): 1.879 0.259 ----- -0.902 1.930 -0.082 RESID 40 (D): 2.613 0.032 ----- -1.055 -0.460 0.583 RESID 41 (G): -2.277 ----- ----- 1.090 ----- -0.022 RESID 42 (V): 2.452 -0.083 ----- 0.996 0.320 0.302 RESID 43 (W): 3.284 0.404 ----- 0.923 -0.150 0.866 RESID 44 (T): -3.829 0.211 ----- -0.812 1.702 0.700 RESID 45 (Y): -5.567 0.177 ----- -0.343 1.139 0.215 RESID 46 (D): 3.467 0.161 ----- -0.018 -1.448 -0.908 RESID 47 (D): 1.003 -0.372 ----- 0.349 0.935 0.182 RESID 48 (A): -2.048 -0.088 ----- 1.086 -0.504 0.468 RESID 49 (T): -8.086 -0.037 ----- -0.343 0.358 -1.198 RESID 50 (K): 2.130 -0.414 ----- 1.330 -4.457 -0.504 RESID 51 (T): -5.985 0.992 ----- 0.463 2.891 -0.097 RESID 52 (F): 2.715 0.516 ----- 2.434 1.649 1.982 RESID 53 (T): 0.532 0.079 ----- -0.419 -0.737 0.437 RESID 54 (V): -1.942 -0.042 ----- -1.034 -2.925 -0.306 RESID 55 (T): 5.918 0.068 ----- 1.742 -0.191 0.170 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 53 Average Difference: -0.248 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 58 Average Difference: -0.007 +/- 0.389 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: 1.003 ppm Count: 54 Average Difference: -0.153 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 50 Average Difference: 0.027 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 54 Average Difference: -0.140 +/- 0.635 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.318 0.732 RESID 2 (Q): CA 55.600 55.600 55.074 0.526 RESID 2 (Q): CB 30.700 30.700 31.129 -0.429 RESID 2 (Q): H 8.410 8.410 8.202 0.208 RESID 3 (Y): N 124.000 124.000 122.229 1.771 RESID 3 (Y): HA 5.360 5.360 5.069 0.291 RESID 3 (Y): CA 57.100 57.100 56.105 0.995 RESID 3 (Y): CB 43.600 43.600 41.489 2.111 RESID 3 (Y): H 9.070 9.070 8.193 0.877 RESID 4 (K): N 122.500 122.500 119.523 2.977 RESID 4 (K): HA 5.220 5.220 5.189 0.031 RESID 4 (K): CA 55.000 55.000 54.363 0.637 RESID 4 (K): CB 36.000 36.000 36.635 -0.635 RESID 4 (K): H 9.100 9.100 9.226 -0.126 RESID 5 (L): N 126.400 126.400 125.773 0.627 RESID 5 (L): HA 4.970 4.970 5.116 -0.146 RESID 5 (L): CA 52.800 52.800 54.263 -1.463 RESID 5 (L): CB 42.600 42.600 45.079 -2.479 RESID 5 (L): H 8.620 8.620 8.635 -0.015 RESID 6 (V): N 127.000 127.000 126.746 0.254 RESID 6 (V): HA 4.160 4.160 4.649 -0.489 RESID 6 (V): CA 62.300 62.300 61.167 1.133 RESID 6 (V): CB 32.700 32.700 33.953 -1.253 RESID 6 (V): H 9.190 9.190 9.140 0.050 RESID 7 (I): N 125.400 125.400 126.280 -0.880 RESID 7 (I): HA 4.090 4.090 4.308 -0.218 RESID 7 (I): CA 60.700 60.700 60.525 0.175 RESID 7 (I): CB 39.000 39.000 38.018 0.982 RESID 7 (I): H 8.800 8.800 9.076 -0.276 RESID 8 (N): N 128.900 128.900 127.100 1.800 RESID 8 (N): HA 5.280 5.280 4.843 0.437 RESID 8 (N): CA 50.800 50.800 52.475 -1.675 RESID 8 (N): CB 38.100 38.100 38.033 0.067 RESID 8 (N): H 8.990 8.990 8.310 0.680 RESID 9 (G): N 110.200 110.200 107.433 2.767 RESID 9 (G): CA 44.700 44.700 43.906 0.794 RESID 9 (G): H 7.920 7.920 7.564 0.356 RESID 10 (K): N 120.700 120.700 119.176 1.524 RESID 10 (K): HA 4.060 4.060 4.326 -0.266 RESID 10 (K): CA 59.200 59.200 59.094 0.106 RESID 10 (K): CB 32.900 32.900 33.022 -0.122 RESID 10 (K): H 9.520 9.520 8.654 0.866 RESID 11 (T): N 108.900 108.900 109.160 -0.260 RESID 11 (T): HA 4.360 4.360 4.313 0.047 RESID 11 (T): CA 62.000 62.000 61.543 0.457 RESID 11 (T): CB 69.800 69.800 69.724 0.076 RESID 11 (T): H 8.790 8.790 7.832 0.958 RESID 12 (L): N 125.700 125.700 124.448 1.252 RESID 12 (L): HA 4.440 4.440 4.370 0.070 RESID 12 (L): CA 55.000 55.000 54.860 0.140 RESID 12 (L): CB 43.300 43.300 42.398 0.902 RESID 12 (L): H 7.580 7.580 7.887 -0.307 RESID 13 (K): N 123.500 123.500 123.949 -0.449 RESID 13 (K): HA 5.120 5.120 5.362 -0.242 RESID 13 (K): CA 53.900 53.900 54.845 -0.945 RESID 13 (K): CB 34.800 34.800 35.856 -1.056 RESID 13 (K): H 8.140 8.140 8.336 -0.196 RESID 14 (G): N 109.100 109.100 109.891 -0.791 RESID 14 (G): CA 45.200 45.200 45.546 -0.346 RESID 14 (G): H 8.340 8.340 8.082 0.258 RESID 15 (E): N 118.200 118.200 119.520 -1.320 RESID 15 (E): HA 5.600 5.600 5.581 0.019 RESID 15 (E): CA 54.500 54.500 54.761 -0.261 RESID 15 (E): CB 33.800 33.800 33.853 -0.053 RESID 15 (E): H 8.390 8.390 8.500 -0.110 RESID 16 (T): N 115.600 115.600 112.454 3.146 RESID 16 (T): HA 4.730 4.730 4.675 0.055 RESID 16 (T): CA 60.600 60.600 60.976 -0.376 RESID 16 (T): CB 69.500 69.500 71.138 -1.639 RESID 16 (T): H 8.820 8.820 8.568 0.252 RESID 17 (T): N 111.800 111.800 110.295 1.505 RESID 17 (T): HA 5.790 5.790 5.120 0.670 RESID 17 (T): CA 59.800 59.800 60.310 -0.510 RESID 17 (T): CB 73.100 73.100 71.709 1.391 RESID 17 (T): H 8.140 8.140 8.210 -0.070 RESID 18 (T): N 115.100 115.100 113.805 1.295 RESID 18 (T): HA 4.640 4.640 4.417 0.223 RESID 18 (T): CA 61.900 61.900 61.607 0.293 RESID 18 (T): CB 70.000 70.000 69.651 0.349 RESID 18 (T): H 8.930 8.930 8.549 0.381 RESID 19 (K): N 124.300 124.300 120.115 4.185 RESID 19 (K): HA 5.330 5.330 4.392 0.938 RESID 19 (K): CA 55.000 55.000 55.710 -0.710 RESID 19 (K): CB 33.800 33.800 33.801 -0.001 RESID 19 (K): H 7.950 7.950 8.171 -0.221 RESID 20 (A): N 124.600 124.600 126.157 -1.557 RESID 20 (A): HA 4.780 4.780 4.592 0.188 RESID 20 (A): CA 50.900 50.900 51.038 -0.138 RESID 20 (A): CB 23.800 23.800 21.582 2.218 RESID 20 (A): H 9.110 9.110 8.140 0.970 RESID 21 (V): N 115.300 115.300 119.814 -4.514 RESID 21 (V): HA 4.110 4.110 3.864 0.246 RESID 21 (V): CA 63.300 63.300 64.526 -1.226 RESID 21 (V): CB 32.200 32.200 31.025 1.175 RESID 21 (V): H 8.480 8.480 8.667 -0.187 RESID 22 (D): N 115.200 115.200 113.189 2.011 RESID 22 (D): HA 4.710 4.710 4.722 -0.012 RESID 22 (D): CA 52.400 52.400 52.651 -0.251 RESID 22 (D): CB 42.200 42.200 41.516 0.684 RESID 22 (D): H 7.310 7.310 7.688 -0.378 RESID 23 (A): N 121.000 121.000 122.675 -1.675 RESID 23 (A): HA 3.340 3.340 3.694 -0.354 RESID 23 (A): CA 54.900 54.900 55.094 -0.194 RESID 23 (A): CB 17.500 17.500 18.426 -0.926 RESID 23 (A): H 8.370 8.370 8.648 -0.278 RESID 24 (E): N 118.900 118.900 119.662 -0.762 RESID 24 (E): HA 3.860 3.860 3.942 -0.082 RESID 24 (E): CA 59.700 59.700 59.585 0.115 RESID 24 (E): CB 29.100 29.100 29.074 0.026 RESID 24 (E): H 8.410 8.410 8.437 -0.027 RESID 25 (T): N 117.400 117.400 113.594 3.806 RESID 25 (T): HA 3.670 3.670 4.156 -0.486 RESID 25 (T): CA 66.800 66.800 64.530 2.270 RESID 25 (T): CB 68.000 68.000 68.746 -0.746 RESID 25 (T): H 8.380 8.380 8.033 0.347 RESID 26 (A): N 125.100 125.100 124.442 0.658 RESID 26 (A): HA 3.190 3.190 3.816 -0.626 RESID 26 (A): CA 55.000 55.000 54.817 0.183 RESID 26 (A): CB 17.300 17.300 18.149 -0.849 RESID 26 (A): H 7.220 7.220 8.271 -1.051 RESID 27 (E): N 117.400 117.400 118.821 -1.421 RESID 27 (E): HA 2.590 2.590 3.722 -1.132 RESID 27 (E): CA 59.700 59.700 59.542 0.158 RESID 27 (E): CB 29.200 29.200 29.370 -0.171 RESID 27 (E): H 8.370 8.370 8.362 0.008 RESID 28 (K): N 116.300 116.300 119.085 -2.785 RESID 28 (K): HA 3.670 3.670 3.805 -0.135 RESID 28 (K): CA 59.600 59.600 59.652 -0.052 RESID 28 (K): CB 32.200 32.200 32.080 0.120 RESID 28 (K): H 7.170 7.170 7.422 -0.252 RESID 29 (A): N 122.000 122.000 121.596 0.404 RESID 29 (A): HA 4.090 4.090 3.993 0.097 RESID 29 (A): CA 54.700 54.700 54.815 -0.115 RESID 29 (A): CB 17.500 17.500 18.172 -0.672 RESID 29 (A): H 7.200 7.200 7.341 -0.141 RESID 30 (F): N 119.600 119.600 116.961 2.639 RESID 30 (F): HA 4.780 4.780 4.329 0.451 RESID 30 (F): CA 56.600 56.600 60.025 -3.425 RESID 30 (F): CB 37.400 37.400 38.482 -1.082 RESID 30 (F): H 8.610 8.610 7.481 1.129 RESID 31 (K): N 122.800 122.800 119.452 3.348 RESID 31 (K): HA 4.090 4.090 3.998 0.092 RESID 31 (K): CA 59.700 59.700 59.191 0.509 RESID 31 (K): CB 31.600 31.600 32.134 -0.534 RESID 31 (K): H 9.030 9.030 8.154 0.876 RESID 32 (Q): N 119.600 119.600 120.006 -0.406 RESID 32 (Q): HA 4.030 4.030 3.971 0.059 RESID 32 (Q): CA 58.700 58.700 59.397 -0.697 RESID 32 (Q): CB 28.100 28.100 28.514 -0.414 RESID 32 (Q): H 7.510 7.510 8.621 -1.111 RESID 33 (Y): N 120.400 120.400 120.019 0.381 RESID 33 (Y): HA 4.250 4.250 4.545 -0.295 RESID 33 (Y): CA 61.800 61.800 60.679 1.121 RESID 33 (Y): CB 38.700 38.700 38.273 0.427 RESID 33 (Y): H 8.080 8.080 7.802 0.278 RESID 34 (A): N 122.300 122.300 121.409 0.891 RESID 34 (A): HA 3.780 3.780 4.011 -0.231 RESID 34 (A): CA 56.100 56.100 55.270 0.829 RESID 34 (A): CB 17.700 17.700 18.528 -0.828 RESID 34 (A): H 9.210 9.210 7.549 1.661 RESID 35 (N): N 117.700 117.700 117.373 0.327 RESID 35 (N): HA 4.460 4.460 4.464 -0.004 RESID 35 (N): CA 57.000 57.000 55.771 1.229 RESID 35 (N): CB 39.000 39.000 38.007 0.993 RESID 35 (N): H 8.390 8.390 8.012 0.378 RESID 36 (D): N 121.100 121.100 121.210 -0.110 RESID 36 (D): HA 4.360 4.360 4.374 -0.014 RESID 36 (D): CA 56.700 56.700 56.908 -0.208 RESID 36 (D): CB 40.000 40.000 40.230 -0.230 RESID 36 (D): H 8.830 8.830 8.075 0.754 RESID 37 (N): N 115.200 115.200 115.203 -0.003 RESID 37 (N): HA 4.610 4.610 4.848 -0.238 RESID 37 (N): CA 53.700 53.700 52.438 1.262 RESID 37 (N): CB 40.000 40.000 38.505 1.495 RESID 37 (N): H 7.390 7.390 7.445 -0.055 RESID 38 (G): N 108.200 108.200 108.512 -0.312 RESID 38 (G): CA 46.400 46.400 46.197 0.203 RESID 38 (G): H 7.800 7.800 8.168 -0.368 RESID 39 (V): N 120.800 120.800 119.636 1.164 RESID 39 (V): HA 4.140 4.140 4.035 0.105 RESID 39 (V): CA 61.700 61.700 62.428 -0.728 RESID 39 (V): CB 33.300 33.300 31.645 1.655 RESID 39 (V): H 8.120 8.120 8.164 -0.044 RESID 40 (D): N 128.000 128.000 127.671 0.329 RESID 40 (D): HA 4.890 4.890 4.791 0.099 RESID 40 (D): CA 52.800 52.800 52.423 0.377 RESID 40 (D): CB 43.100 43.100 44.360 -1.260 RESID 40 (D): H 8.770 8.770 8.349 0.421 RESID 41 (G): N 107.100 107.100 107.745 -0.645 RESID 41 (G): CA 45.400 45.400 45.008 0.393 RESID 41 (G): H 7.910 7.910 8.060 -0.150 RESID 42 (V): N 120.300 120.300 118.032 2.268 RESID 42 (V): HA 4.380 4.380 4.537 -0.157 RESID 42 (V): CA 62.100 62.100 61.424 0.676 RESID 42 (V): CB 33.400 33.400 33.372 0.028 RESID 42 (V): H 8.250 8.250 7.490 0.760 RESID 43 (W): N 130.700 130.700 127.650 3.050 RESID 43 (W): HA 5.360 5.360 5.032 0.328 RESID 43 (W): CA 57.600 57.600 56.343 1.257 RESID 43 (W): CB 30.200 30.200 29.715 0.485 RESID 43 (W): H 9.360 9.360 8.663 0.697 RESID 44 (T): N 114.500 114.500 118.353 -3.853 RESID 44 (T): HA 4.830 4.830 4.841 -0.011 RESID 44 (T): CA 60.300 60.300 61.687 -1.387 RESID 44 (T): CB 72.100 72.100 70.138 1.962 RESID 44 (T): H 9.400 9.400 8.450 0.950 RESID 45 (Y): N 120.100 120.100 125.816 -5.716 RESID 45 (Y): HA 4.970 4.970 4.768 0.203 RESID 45 (Y): CA 57.000 57.000 56.364 0.636 RESID 45 (Y): CB 41.600 41.600 39.959 1.641 RESID 45 (Y): H 8.580 8.580 8.299 0.281 RESID 46 (D): N 128.300 128.300 122.773 5.527 RESID 46 (D): HA 4.580 4.580 4.453 0.127 RESID 46 (D): CA 51.900 51.900 52.104 -0.204 RESID 46 (D): CB 43.100 43.100 44.314 -1.214 RESID 46 (D): H 7.580 7.580 8.325 -0.745 RESID 47 (D): N 124.800 124.800 122.779 2.021 RESID 47 (D): HA 4.110 4.110 4.409 -0.299 RESID 47 (D): CA 56.500 56.500 56.623 -0.123 RESID 47 (D): CB 42.100 42.100 41.114 0.986 RESID 47 (D): H 8.590 8.590 8.435 0.155 RESID 48 (A): N 119.700 119.700 121.201 -1.501 RESID 48 (A): HA 4.090 4.090 4.085 0.005 RESID 48 (A): CA 55.000 55.000 54.164 0.836 RESID 48 (A): CB 18.300 18.300 19.026 -0.726 RESID 48 (A): H 8.340 8.340 8.458 -0.118 RESID 49 (T): N 103.200 103.200 111.022 -7.822 RESID 49 (T): HA 4.390 4.390 4.511 -0.121 RESID 49 (T): CA 60.200 60.200 60.392 -0.192 RESID 49 (T): CB 70.000 70.000 70.622 -0.622 RESID 49 (T): H 7.000 7.000 7.660 -0.660 RESID 50 (K): N 123.100 123.100 118.868 4.232 RESID 50 (K): HA 4.190 4.190 4.622 -0.432 RESID 50 (K): CA 56.600 56.600 55.834 0.766 RESID 50 (K): CB 28.600 28.600 33.442 -4.842 RESID 50 (K): H 7.860 7.860 8.359 -0.499 RESID 51 (T): N 111.200 111.200 116.185 -4.985 RESID 51 (T): HA 5.490 5.490 5.099 0.391 RESID 51 (T): CA 62.300 62.300 60.855 1.445 RESID 51 (T): CB 72.100 72.100 69.824 2.276 RESID 51 (T): H 7.390 7.390 7.822 -0.432 RESID 52 (F): N 131.000 131.000 128.341 2.659 RESID 52 (F): HA 5.630 5.630 4.834 0.796 RESID 52 (F): CA 57.300 57.300 56.013 1.287 RESID 52 (F): CB 42.600 42.600 41.125 1.475 RESID 52 (F): H 10.390 10.390 9.341 1.049 RESID 53 (T): N 117.400 117.400 120.749 -3.349 RESID 53 (T): HA 5.270 5.270 4.951 0.319 RESID 53 (T): CA 61.200 61.200 61.823 -0.623 RESID 53 (T): CB 71.000 71.000 70.264 0.736 RESID 53 (T): H 9.180 9.180 8.503 0.677 RESID 54 (V): N 123.000 123.000 127.617 -4.617 RESID 54 (V): HA 4.460 4.460 4.578 -0.118 RESID 54 (V): CA 58.100 58.100 59.072 -0.972 RESID 54 (V): CB 32.300 32.300 34.334 -2.034 RESID 54 (V): H 8.280 8.280 8.377 -0.097 RESID 55 (T): N 123.900 123.900 125.396 -1.496 RESID 55 (T): HA 4.700 4.700 4.854 -0.154 RESID 55 (T): CA 61.200 61.200 61.320 -0.120 RESID 55 (T): CB 70.700 70.700 69.948 0.752 RESID 55 (T): H 8.320 8.320 8.221 0.099 N HA C CA CB H RESID 3 (Y): 1.771 0.291 ----- 0.995 2.111 0.877 RESID 4 (K): 2.977 0.031 ----- 0.637 -0.635 -0.126 RESID 5 (L): 0.627 -0.146 ----- -1.463 -2.479 -0.015 RESID 6 (V): 0.254 -0.489 ----- 1.133 -1.253 0.050 RESID 7 (I): -0.880 -0.218 ----- 0.175 0.982 -0.276 RESID 8 (N): 1.800 0.437 ----- -1.675 0.067 0.680 RESID 9 (G): 2.767 ----- ----- 0.794 ----- 0.356 RESID 10 (K): 1.524 -0.266 ----- 0.106 -0.122 0.866 RESID 11 (T): -0.260 0.047 ----- 0.457 0.076 0.958 RESID 12 (L): 1.252 0.070 ----- 0.140 0.902 -0.307 RESID 13 (K): -0.449 -0.242 ----- -0.945 -1.056 -0.196 RESID 14 (G): -0.791 ----- ----- -0.346 ----- 0.258 RESID 15 (E): -1.320 0.019 ----- -0.261 -0.053 -0.110 RESID 16 (T): 3.146 0.055 ----- -0.376 -1.639 0.252 RESID 17 (T): 1.505 0.670 ----- -0.510 1.391 -0.070 RESID 18 (T): 1.295 0.223 ----- 0.293 0.349 0.381 RESID 19 (K): 4.185 0.938 ----- -0.710 -0.001 -0.221 RESID 20 (A): -1.557 0.188 ----- -0.138 2.218 0.970 RESID 21 (V): -4.514 0.246 ----- -1.226 1.175 -0.187 RESID 22 (D): 2.011 -0.012 ----- -0.251 0.684 -0.378 RESID 23 (A): -1.675 -0.354 ----- -0.194 -0.926 -0.278 RESID 24 (E): -0.762 -0.082 ----- 0.115 0.026 -0.027 RESID 25 (T): 3.806 -0.486 ----- 2.270 -0.746 0.347 RESID 26 (A): 0.658 -0.626 ----- 0.183 -0.849 -1.051 RESID 27 (E): -1.421 -1.132 ----- 0.158 -0.171 0.008 RESID 28 (K): -2.785 -0.135 ----- -0.052 0.120 -0.252 RESID 29 (A): 0.404 0.097 ----- -0.115 -0.672 -0.141 RESID 30 (F): 2.639 0.451 ----- -3.425 -1.082 1.129 RESID 31 (K): 3.348 0.092 ----- 0.509 -0.534 0.876 RESID 32 (Q): -0.406 0.059 ----- -0.697 -0.414 -1.111 RESID 33 (Y): 0.381 -0.295 ----- 1.121 0.427 0.278 RESID 34 (A): 0.891 -0.231 ----- 0.829 -0.828 1.661 RESID 35 (N): 0.327 -0.004 ----- 1.229 0.993 0.378 RESID 36 (D): -0.110 -0.014 ----- -0.208 -0.230 0.754 RESID 37 (N): -0.003 -0.238 ----- 1.262 1.495 -0.055 RESID 38 (G): -0.312 ----- ----- 0.203 ----- -0.368 RESID 39 (V): 1.164 0.105 ----- -0.728 1.655 -0.044 RESID 40 (D): 0.329 0.099 ----- 0.377 -1.260 0.421 RESID 41 (G): -0.645 ----- ----- 0.393 ----- -0.150 RESID 42 (V): 2.268 -0.157 ----- 0.676 0.028 0.760 RESID 43 (W): 3.050 0.328 ----- 1.257 0.485 0.697 RESID 44 (T): -3.853 -0.011 ----- -1.387 1.962 0.950 RESID 45 (Y): -5.716 0.203 ----- 0.636 1.641 0.281 RESID 46 (D): 5.527 0.127 ----- -0.204 -1.214 -0.745 RESID 47 (D): 2.021 -0.299 ----- -0.123 0.986 0.155 RESID 48 (A): -1.501 0.005 ----- 0.836 -0.726 -0.118 RESID 49 (T): -7.822 -0.121 ----- -0.192 -0.622 -0.660 RESID 50 (K): 4.232 -0.432 ----- 0.766 -4.842 -0.499 RESID 51 (T): -4.985 0.391 ----- 1.445 2.276 -0.432 RESID 52 (F): 2.659 0.796 ----- 1.287 1.475 1.049 RESID 53 (T): -3.349 0.319 ----- -0.623 0.736 0.677 RESID 54 (V): -4.617 -0.118 ----- -0.972 -2.034 -0.097 RESID 55 (T): -1.496 -0.154 ----- -0.120 0.752 0.099 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 53 Average Difference: -0.143 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 58 Average Difference: -0.038 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 54 Average Difference: -0.072 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 50 Average Difference: -0.004 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 54 Average Difference: -0.157 +/- 0.567 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.010 1.040 RESID 2 (Q): CA 55.600 55.600 55.989 -0.389 RESID 2 (Q): CB 30.700 30.700 28.623 2.077 RESID 2 (Q): H 8.410 8.410 8.126 0.284 RESID 3 (Y): N 124.000 124.000 121.402 2.598 RESID 3 (Y): HA 5.360 5.360 5.160 0.200 RESID 3 (Y): CA 57.100 57.100 56.730 0.370 RESID 3 (Y): CB 43.600 43.600 42.767 0.833 RESID 3 (Y): H 9.070 9.070 8.886 0.184 RESID 4 (K): N 122.500 122.500 120.139 2.361 RESID 4 (K): HA 5.220 5.220 5.361 -0.141 RESID 4 (K): CA 55.000 55.000 54.386 0.614 RESID 4 (K): CB 36.000 36.000 36.974 -0.974 RESID 4 (K): H 9.100 9.100 9.285 -0.185 RESID 5 (L): N 126.400 126.400 125.462 0.938 RESID 5 (L): HA 4.970 4.970 5.335 -0.365 RESID 5 (L): CA 52.800 52.800 53.868 -1.068 RESID 5 (L): CB 42.600 42.600 45.429 -2.829 RESID 5 (L): H 8.620 8.620 8.840 -0.220 RESID 6 (V): N 127.000 127.000 127.091 -0.091 RESID 6 (V): HA 4.160 4.160 4.736 -0.576 RESID 6 (V): CA 62.300 62.300 60.597 1.703 RESID 6 (V): CB 32.700 32.700 34.752 -2.052 RESID 6 (V): H 9.190 9.190 9.292 -0.102 RESID 7 (I): N 125.400 125.400 125.517 -0.117 RESID 7 (I): HA 4.090 4.090 4.294 -0.204 RESID 7 (I): CA 60.700 60.700 60.752 -0.052 RESID 7 (I): CB 39.000 39.000 38.250 0.750 RESID 7 (I): H 8.800 8.800 8.765 0.035 RESID 8 (N): N 128.900 128.900 127.192 1.708 RESID 8 (N): HA 5.280 5.280 4.996 0.284 RESID 8 (N): CA 50.800 50.800 51.883 -1.083 RESID 8 (N): CB 38.100 38.100 38.951 -0.851 RESID 8 (N): H 8.990 8.990 8.113 0.877 RESID 9 (G): N 110.200 110.200 108.003 2.197 RESID 9 (G): CA 44.700 44.700 44.320 0.380 RESID 9 (G): H 7.920 7.920 7.649 0.271 RESID 10 (K): N 120.700 120.700 119.562 1.138 RESID 10 (K): HA 4.060 4.060 4.269 -0.209 RESID 10 (K): CA 59.200 59.200 58.446 0.755 RESID 10 (K): CB 32.900 32.900 33.215 -0.315 RESID 10 (K): H 9.520 9.520 8.614 0.906 RESID 11 (T): N 108.900 108.900 112.631 -3.731 RESID 11 (T): HA 4.360 4.360 4.443 -0.083 RESID 11 (T): CA 62.000 62.000 61.602 0.398 RESID 11 (T): CB 69.800 69.800 69.174 0.626 RESID 11 (T): H 8.790 8.790 8.152 0.638 RESID 12 (L): N 125.700 125.700 124.224 1.476 RESID 12 (L): HA 4.440 4.440 4.595 -0.155 RESID 12 (L): CA 55.000 55.000 55.031 -0.031 RESID 12 (L): CB 43.300 43.300 43.984 -0.684 RESID 12 (L): H 7.580 7.580 7.655 -0.075 RESID 13 (K): N 123.500 123.500 124.121 -0.621 RESID 13 (K): HA 5.120 5.120 5.622 -0.502 RESID 13 (K): CA 53.900 53.900 54.532 -0.632 RESID 13 (K): CB 34.800 34.800 35.566 -0.766 RESID 13 (K): H 8.140 8.140 8.339 -0.199 RESID 14 (G): N 109.100 109.100 109.668 -0.568 RESID 14 (G): CA 45.200 45.200 46.039 -0.839 RESID 14 (G): H 8.340 8.340 8.061 0.279 RESID 15 (E): N 118.200 118.200 119.192 -0.992 RESID 15 (E): HA 5.600 5.600 5.586 0.014 RESID 15 (E): CA 54.500 54.500 55.925 -1.425 RESID 15 (E): CB 33.800 33.800 34.087 -0.287 RESID 15 (E): H 8.390 8.390 8.342 0.048 RESID 16 (T): N 115.600 115.600 116.224 -0.624 RESID 16 (T): HA 4.730 4.730 4.813 -0.083 RESID 16 (T): CA 60.600 60.600 60.740 -0.141 RESID 16 (T): CB 69.500 69.500 70.198 -0.698 RESID 16 (T): H 8.820 8.820 8.666 0.154 RESID 17 (T): N 111.800 111.800 113.081 -1.281 RESID 17 (T): HA 5.790 5.790 5.449 0.341 RESID 17 (T): CA 59.800 59.800 60.336 -0.536 RESID 17 (T): CB 73.100 73.100 72.208 0.892 RESID 17 (T): H 8.140 8.140 8.231 -0.091 RESID 18 (T): N 115.100 115.100 113.951 1.149 RESID 18 (T): HA 4.640 4.640 4.530 0.110 RESID 18 (T): CA 61.900 61.900 61.284 0.616 RESID 18 (T): CB 70.000 70.000 70.439 -0.439 RESID 18 (T): H 8.930 8.930 8.735 0.195 RESID 19 (K): N 124.300 124.300 125.340 -1.040 RESID 19 (K): HA 5.330 5.330 4.746 0.584 RESID 19 (K): CA 55.000 55.000 54.495 0.505 RESID 19 (K): CB 33.800 33.800 32.680 1.120 RESID 19 (K): H 7.950 7.950 8.403 -0.453 RESID 20 (A): N 124.600 124.600 127.087 -2.487 RESID 20 (A): HA 4.780 4.780 4.655 0.125 RESID 20 (A): CA 50.900 50.900 51.178 -0.278 RESID 20 (A): CB 23.800 23.800 21.794 2.006 RESID 20 (A): H 9.110 9.110 8.414 0.696 RESID 21 (V): N 115.300 115.300 115.772 -0.472 RESID 21 (V): HA 4.110 4.110 4.191 -0.081 RESID 21 (V): CA 63.300 63.300 62.349 0.952 RESID 21 (V): CB 32.200 32.200 31.207 0.993 RESID 21 (V): H 8.480 8.480 8.389 0.091 RESID 22 (D): N 115.200 115.200 118.253 -3.053 RESID 22 (D): HA 4.710 4.710 4.732 -0.022 RESID 22 (D): CA 52.400 52.400 53.855 -1.455 RESID 22 (D): CB 42.200 42.200 42.714 -0.514 RESID 22 (D): H 7.310 7.310 7.672 -0.362 RESID 23 (A): N 121.000 121.000 126.317 -5.317 RESID 23 (A): HA 3.340 3.340 3.461 -0.121 RESID 23 (A): CA 54.900 54.900 55.059 -0.159 RESID 23 (A): CB 17.500 17.500 18.584 -1.084 RESID 23 (A): H 8.370 8.370 8.628 -0.258 RESID 24 (E): N 118.900 118.900 118.276 0.624 RESID 24 (E): HA 3.860 3.860 3.942 -0.082 RESID 24 (E): CA 59.700 59.700 59.433 0.267 RESID 24 (E): CB 29.100 29.100 28.856 0.244 RESID 24 (E): H 8.410 8.410 8.835 -0.425 RESID 25 (T): N 117.400 117.400 116.040 1.360 RESID 25 (T): HA 3.670 3.670 3.945 -0.275 RESID 25 (T): CA 66.800 66.800 65.971 0.829 RESID 25 (T): CB 68.000 68.000 68.305 -0.305 RESID 25 (T): H 8.380 8.380 7.385 0.995 RESID 26 (A): N 125.100 125.100 122.319 2.781 RESID 26 (A): HA 3.190 3.190 3.829 -0.639 RESID 26 (A): CA 55.000 55.000 53.635 1.365 RESID 26 (A): CB 17.300 17.300 17.700 -0.400 RESID 26 (A): H 7.220 7.220 7.856 -0.636 RESID 27 (E): N 117.400 117.400 119.943 -2.543 RESID 27 (E): HA 2.590 2.590 3.605 -1.015 RESID 27 (E): CA 59.700 59.700 59.600 0.100 RESID 27 (E): CB 29.200 29.200 29.270 -0.070 RESID 27 (E): H 8.370 8.370 7.726 0.644 RESID 28 (K): N 116.300 116.300 118.636 -2.336 RESID 28 (K): HA 3.670 3.670 3.818 -0.148 RESID 28 (K): CA 59.600 59.600 59.656 -0.056 RESID 28 (K): CB 32.200 32.200 32.057 0.143 RESID 28 (K): H 7.170 7.170 7.388 -0.218 RESID 29 (A): N 122.000 122.000 121.240 0.760 RESID 29 (A): HA 4.090 4.090 4.048 0.042 RESID 29 (A): CA 54.700 54.700 54.681 0.019 RESID 29 (A): CB 17.500 17.500 18.020 -0.520 RESID 29 (A): H 7.200 7.200 7.419 -0.219 RESID 30 (F): N 119.600 119.600 117.105 2.495 RESID 30 (F): HA 4.780 4.780 4.275 0.505 RESID 30 (F): CA 56.600 56.600 59.926 -3.326 RESID 30 (F): CB 37.400 37.400 38.513 -1.113 RESID 30 (F): H 8.610 8.610 7.781 0.829 RESID 31 (K): N 122.800 122.800 118.547 4.253 RESID 31 (K): HA 4.090 4.090 4.173 -0.083 RESID 31 (K): CA 59.700 59.700 58.959 0.741 RESID 31 (K): CB 31.600 31.600 32.527 -0.927 RESID 31 (K): H 9.030 9.030 8.002 1.028 RESID 32 (Q): N 119.600 119.600 119.904 -0.304 RESID 32 (Q): HA 4.030 4.030 3.985 0.045 RESID 32 (Q): CA 58.700 58.700 59.358 -0.658 RESID 32 (Q): CB 28.100 28.100 28.486 -0.386 RESID 32 (Q): H 7.510 7.510 8.656 -1.146 RESID 33 (Y): N 120.400 120.400 119.253 1.147 RESID 33 (Y): HA 4.250 4.250 4.653 -0.403 RESID 33 (Y): CA 61.800 61.800 60.310 1.490 RESID 33 (Y): CB 38.700 38.700 38.376 0.324 RESID 33 (Y): H 8.080 8.080 7.762 0.318 RESID 34 (A): N 122.300 122.300 122.188 0.112 RESID 34 (A): HA 3.780 3.780 4.049 -0.269 RESID 34 (A): CA 56.100 56.100 55.228 0.872 RESID 34 (A): CB 17.700 17.700 18.745 -1.045 RESID 34 (A): H 9.210 9.210 8.067 1.143 RESID 35 (N): N 117.700 117.700 117.422 0.278 RESID 35 (N): HA 4.460 4.460 4.427 0.033 RESID 35 (N): CA 57.000 57.000 56.179 0.821 RESID 35 (N): CB 39.000 39.000 37.782 1.218 RESID 35 (N): H 8.390 8.390 8.009 0.381 RESID 36 (D): N 121.100 121.100 122.107 -1.007 RESID 36 (D): HA 4.360 4.360 4.368 -0.008 RESID 36 (D): CA 56.700 56.700 56.761 -0.061 RESID 36 (D): CB 40.000 40.000 40.226 -0.226 RESID 36 (D): H 8.830 8.830 8.176 0.654 RESID 37 (N): N 115.200 115.200 115.299 -0.099 RESID 37 (N): HA 4.610 4.610 4.853 -0.243 RESID 37 (N): CA 53.700 53.700 52.512 1.188 RESID 37 (N): CB 40.000 40.000 38.504 1.496 RESID 37 (N): H 7.390 7.390 7.533 -0.143 RESID 38 (G): N 108.200 108.200 107.898 0.302 RESID 38 (G): CA 46.400 46.400 46.196 0.204 RESID 38 (G): H 7.800 7.800 8.137 -0.337 RESID 39 (V): N 120.800 120.800 120.331 0.469 RESID 39 (V): HA 4.140 4.140 4.010 0.130 RESID 39 (V): CA 61.700 61.700 62.091 -0.391 RESID 39 (V): CB 33.300 33.300 32.108 1.192 RESID 39 (V): H 8.120 8.120 7.941 0.179 RESID 40 (D): N 128.000 128.000 128.595 -0.595 RESID 40 (D): HA 4.890 4.890 4.857 0.033 RESID 40 (D): CA 52.800 52.800 52.835 -0.035 RESID 40 (D): CB 43.100 43.100 43.687 -0.587 RESID 40 (D): H 8.770 8.770 8.361 0.409 RESID 41 (G): N 107.100 107.100 109.027 -1.927 RESID 41 (G): CA 45.400 45.400 44.838 0.562 RESID 41 (G): H 7.910 7.910 7.990 -0.080 RESID 42 (V): N 120.300 120.300 118.453 1.847 RESID 42 (V): HA 4.380 4.380 4.460 -0.080 RESID 42 (V): CA 62.100 62.100 59.482 2.618 RESID 42 (V): CB 33.400 33.400 32.401 0.999 RESID 42 (V): H 8.250 8.250 7.574 0.676 RESID 43 (W): N 130.700 130.700 128.180 2.520 RESID 43 (W): HA 5.360 5.360 5.228 0.132 RESID 43 (W): CA 57.600 57.600 56.230 1.370 RESID 43 (W): CB 30.200 30.200 30.346 -0.145 RESID 43 (W): H 9.360 9.360 8.526 0.834 RESID 44 (T): N 114.500 114.500 118.499 -3.999 RESID 44 (T): HA 4.830 4.830 4.841 -0.011 RESID 44 (T): CA 60.300 60.300 61.351 -1.051 RESID 44 (T): CB 72.100 72.100 70.742 1.358 RESID 44 (T): H 9.400 9.400 8.430 0.970 RESID 45 (Y): N 120.100 120.100 124.628 -4.528 RESID 45 (Y): HA 4.970 4.970 4.718 0.252 RESID 45 (Y): CA 57.000 57.000 56.335 0.665 RESID 45 (Y): CB 41.600 41.600 40.083 1.517 RESID 45 (Y): H 8.580 8.580 8.263 0.317 RESID 46 (D): N 128.300 128.300 123.210 5.090 RESID 46 (D): HA 4.580 4.580 4.396 0.184 RESID 46 (D): CA 51.900 51.900 52.042 -0.142 RESID 46 (D): CB 43.100 43.100 43.906 -0.806 RESID 46 (D): H 7.580 7.580 8.317 -0.737 RESID 47 (D): N 124.800 124.800 123.873 0.927 RESID 47 (D): HA 4.110 4.110 4.391 -0.281 RESID 47 (D): CA 56.500 56.500 56.375 0.125 RESID 47 (D): CB 42.100 42.100 41.084 1.016 RESID 47 (D): H 8.590 8.590 8.486 0.104 RESID 48 (A): N 119.700 119.700 120.204 -0.504 RESID 48 (A): HA 4.090 4.090 4.085 0.005 RESID 48 (A): CA 55.000 55.000 54.036 0.964 RESID 48 (A): CB 18.300 18.300 19.040 -0.740 RESID 48 (A): H 8.340 8.340 7.966 0.373 RESID 49 (T): N 103.200 103.200 109.475 -6.275 RESID 49 (T): HA 4.390 4.390 4.426 -0.036 RESID 49 (T): CA 60.200 60.200 60.678 -0.478 RESID 49 (T): CB 70.000 70.000 70.393 -0.393 RESID 49 (T): H 7.000 7.000 7.373 -0.373 RESID 50 (K): N 123.100 123.100 119.331 3.769 RESID 50 (K): HA 4.190 4.190 4.874 -0.684 RESID 50 (K): CA 56.600 56.600 56.133 0.467 RESID 50 (K): CB 28.600 28.600 33.441 -4.841 RESID 50 (K): H 7.860 7.860 8.413 -0.553 RESID 51 (T): N 111.200 111.200 117.394 -6.194 RESID 51 (T): HA 5.490 5.490 5.048 0.442 RESID 51 (T): CA 62.300 62.300 62.051 0.249 RESID 51 (T): CB 72.100 72.100 70.280 1.820 RESID 51 (T): H 7.390 7.390 7.989 -0.599 RESID 52 (F): N 131.000 131.000 127.727 3.273 RESID 52 (F): HA 5.630 5.630 5.200 0.430 RESID 52 (F): CA 57.300 57.300 56.032 1.268 RESID 52 (F): CB 42.600 42.600 41.454 1.146 RESID 52 (F): H 10.390 10.390 9.401 0.989 RESID 53 (T): N 117.400 117.400 117.907 -0.507 RESID 53 (T): HA 5.270 5.270 5.166 0.104 RESID 53 (T): CA 61.200 61.200 61.499 -0.299 RESID 53 (T): CB 71.000 71.000 72.042 -1.042 RESID 53 (T): H 9.180 9.180 8.415 0.765 RESID 54 (V): N 123.000 123.000 124.280 -1.280 RESID 54 (V): HA 4.460 4.460 4.450 0.010 RESID 54 (V): CA 58.100 58.100 60.052 -1.952 RESID 54 (V): CB 32.300 32.300 34.317 -2.017 RESID 54 (V): H 8.280 8.280 8.039 0.241 RESID 55 (T): N 123.900 123.900 123.555 0.345 RESID 55 (T): HA 4.700 4.700 4.889 -0.189 RESID 55 (T): CA 61.200 61.200 59.706 1.494 RESID 55 (T): CB 70.700 70.700 70.096 0.604 RESID 55 (T): H 8.320 8.320 8.043 0.277 N HA C CA CB H RESID 3 (Y): 2.598 0.200 ----- 0.370 0.833 0.184 RESID 4 (K): 2.361 -0.141 ----- 0.614 -0.974 -0.185 RESID 5 (L): 0.938 -0.365 ----- -1.068 -2.829 -0.220 RESID 6 (V): -0.091 -0.576 ----- 1.703 -2.052 -0.102 RESID 7 (I): -0.117 -0.204 ----- -0.052 0.750 0.035 RESID 8 (N): 1.708 0.284 ----- -1.083 -0.851 0.877 RESID 9 (G): 2.197 ----- ----- 0.380 ----- 0.271 RESID 10 (K): 1.138 -0.209 ----- 0.755 -0.315 0.906 RESID 11 (T): -3.731 -0.083 ----- 0.398 0.626 0.638 RESID 12 (L): 1.476 -0.155 ----- -0.031 -0.684 -0.075 RESID 13 (K): -0.621 -0.502 ----- -0.632 -0.766 -0.199 RESID 14 (G): -0.568 ----- ----- -0.839 ----- 0.279 RESID 15 (E): -0.992 0.014 ----- -1.425 -0.287 0.048 RESID 16 (T): -0.624 -0.083 ----- -0.141 -0.698 0.154 RESID 17 (T): -1.281 0.341 ----- -0.536 0.892 -0.091 RESID 18 (T): 1.149 0.110 ----- 0.616 -0.439 0.195 RESID 19 (K): -1.040 0.584 ----- 0.505 1.120 -0.453 RESID 20 (A): -2.487 0.125 ----- -0.278 2.006 0.696 RESID 21 (V): -0.472 -0.081 ----- 0.952 0.993 0.091 RESID 22 (D): -3.053 -0.022 ----- -1.455 -0.514 -0.362 RESID 23 (A): -5.317 -0.121 ----- -0.159 -1.084 -0.258 RESID 24 (E): 0.624 -0.082 ----- 0.267 0.244 -0.425 RESID 25 (T): 1.360 -0.275 ----- 0.829 -0.305 0.995 RESID 26 (A): 2.781 -0.639 ----- 1.365 -0.400 -0.636 RESID 27 (E): -2.543 -1.015 ----- 0.100 -0.070 0.644 RESID 28 (K): -2.336 -0.148 ----- -0.056 0.143 -0.218 RESID 29 (A): 0.760 0.042 ----- 0.019 -0.520 -0.219 RESID 30 (F): 2.495 0.505 ----- -3.326 -1.113 0.829 RESID 31 (K): 4.253 -0.083 ----- 0.741 -0.927 1.028 RESID 32 (Q): -0.304 0.045 ----- -0.658 -0.386 -1.146 RESID 33 (Y): 1.147 -0.403 ----- 1.490 0.324 0.318 RESID 34 (A): 0.112 -0.269 ----- 0.872 -1.045 1.143 RESID 35 (N): 0.278 0.033 ----- 0.821 1.218 0.381 RESID 36 (D): -1.007 -0.008 ----- -0.061 -0.226 0.654 RESID 37 (N): -0.099 -0.243 ----- 1.188 1.496 -0.143 RESID 38 (G): 0.302 ----- ----- 0.204 ----- -0.337 RESID 39 (V): 0.469 0.130 ----- -0.391 1.192 0.179 RESID 40 (D): -0.595 0.033 ----- -0.035 -0.587 0.409 RESID 41 (G): -1.927 ----- ----- 0.562 ----- -0.080 RESID 42 (V): 1.847 -0.080 ----- 2.618 0.999 0.676 RESID 43 (W): 2.520 0.132 ----- 1.370 -0.145 0.834 RESID 44 (T): -3.999 -0.011 ----- -1.051 1.358 0.970 RESID 45 (Y): -4.528 0.252 ----- 0.665 1.517 0.317 RESID 46 (D): 5.090 0.184 ----- -0.142 -0.806 -0.737 RESID 47 (D): 0.927 -0.281 ----- 0.125 1.016 0.104 RESID 48 (A): -0.504 0.005 ----- 0.964 -0.740 0.373 RESID 49 (T): -6.275 -0.036 ----- -0.478 -0.393 -0.373 RESID 50 (K): 3.769 -0.684 ----- 0.467 -4.841 -0.553 RESID 51 (T): -6.194 0.442 ----- 0.249 1.820 -0.599 RESID 52 (F): 3.273 0.430 ----- 1.268 1.146 0.989 RESID 53 (T): -0.507 0.104 ----- -0.299 -1.042 0.765 RESID 54 (V): -1.280 0.010 ----- -1.952 -2.017 0.241 RESID 55 (T): 0.345 -0.189 ----- 1.494 0.604 0.277 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 53 Average Difference: 0.124 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 58 Average Difference: 0.027 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 54 Average Difference: -0.138 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 50 Average Difference: 0.094 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 54 Average Difference: -0.174 +/- 0.525 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.099 -0.049 RESID 2 (Q): CA 55.600 55.600 54.089 1.511 RESID 2 (Q): CB 30.700 30.700 30.256 0.444 RESID 2 (Q): H 8.410 8.410 8.231 0.179 RESID 3 (Y): N 124.000 124.000 122.216 1.784 RESID 3 (Y): HA 5.360 5.360 4.956 0.404 RESID 3 (Y): CA 57.100 57.100 55.491 1.609 RESID 3 (Y): CB 43.600 43.600 41.133 2.467 RESID 3 (Y): H 9.070 9.070 7.741 1.329 RESID 4 (K): N 122.500 122.500 121.188 1.312 RESID 4 (K): HA 5.220 5.220 5.396 -0.176 RESID 4 (K): CA 55.000 55.000 54.426 0.574 RESID 4 (K): CB 36.000 36.000 36.592 -0.592 RESID 4 (K): H 9.100 9.100 9.152 -0.052 RESID 5 (L): N 126.400 126.400 126.409 -0.009 RESID 5 (L): HA 4.970 4.970 5.412 -0.442 RESID 5 (L): CA 52.800 52.800 53.029 -0.229 RESID 5 (L): CB 42.600 42.600 46.293 -3.693 RESID 5 (L): H 8.620 8.620 8.936 -0.316 RESID 6 (V): N 127.000 127.000 123.968 3.032 RESID 6 (V): HA 4.160 4.160 4.816 -0.656 RESID 6 (V): CA 62.300 62.300 60.835 1.465 RESID 6 (V): CB 32.700 32.700 35.553 -2.853 RESID 6 (V): H 9.190 9.190 9.059 0.131 RESID 7 (I): N 125.400 125.400 125.727 -0.327 RESID 7 (I): HA 4.090 4.090 4.347 -0.257 RESID 7 (I): CA 60.700 60.700 60.648 0.052 RESID 7 (I): CB 39.000 39.000 38.108 0.891 RESID 7 (I): H 8.800 8.800 9.188 -0.388 RESID 8 (N): N 128.900 128.900 125.001 3.899 RESID 8 (N): HA 5.280 5.280 4.938 0.342 RESID 8 (N): CA 50.800 50.800 52.891 -2.091 RESID 8 (N): CB 38.100 38.100 38.176 -0.076 RESID 8 (N): H 8.990 8.990 8.084 0.906 RESID 9 (G): N 110.200 110.200 107.888 2.312 RESID 9 (G): CA 44.700 44.700 44.048 0.652 RESID 9 (G): H 7.920 7.920 7.914 0.006 RESID 10 (K): N 120.700 120.700 118.729 1.971 RESID 10 (K): HA 4.060 4.060 4.366 -0.306 RESID 10 (K): CA 59.200 59.200 58.214 0.987 RESID 10 (K): CB 32.900 32.900 32.821 0.079 RESID 10 (K): H 9.520 9.520 8.561 0.959 RESID 11 (T): N 108.900 108.900 112.566 -3.666 RESID 11 (T): HA 4.360 4.360 4.406 -0.046 RESID 11 (T): CA 62.000 62.000 61.197 0.803 RESID 11 (T): CB 69.800 69.800 69.279 0.521 RESID 11 (T): H 8.790 8.790 7.721 1.069 RESID 12 (L): N 125.700 125.700 123.368 2.332 RESID 12 (L): HA 4.440 4.440 4.570 -0.130 RESID 12 (L): CA 55.000 55.000 55.548 -0.548 RESID 12 (L): CB 43.300 43.300 44.897 -1.597 RESID 12 (L): H 7.580 7.580 7.637 -0.057 RESID 13 (K): N 123.500 123.500 123.780 -0.280 RESID 13 (K): HA 5.120 5.120 5.380 -0.260 RESID 13 (K): CA 53.900 53.900 55.666 -1.766 RESID 13 (K): CB 34.800 34.800 33.921 0.879 RESID 13 (K): H 8.140 8.140 8.478 -0.338 RESID 14 (G): N 109.100 109.100 111.757 -2.657 RESID 14 (G): CA 45.200 45.200 45.620 -0.420 RESID 14 (G): H 8.340 8.340 7.889 0.451 RESID 15 (E): N 118.200 118.200 118.496 -0.296 RESID 15 (E): HA 5.600 5.600 5.406 0.194 RESID 15 (E): CA 54.500 54.500 55.224 -0.724 RESID 15 (E): CB 33.800 33.800 34.067 -0.267 RESID 15 (E): H 8.390 8.390 8.470 -0.080 RESID 16 (T): N 115.600 115.600 114.768 0.832 RESID 16 (T): HA 4.730 4.730 4.832 -0.102 RESID 16 (T): CA 60.600 60.600 60.196 0.404 RESID 16 (T): CB 69.500 69.500 70.183 -0.683 RESID 16 (T): H 8.820 8.820 8.903 -0.083 RESID 17 (T): N 111.800 111.800 115.009 -3.209 RESID 17 (T): HA 5.790 5.790 5.693 0.097 RESID 17 (T): CA 59.800 59.800 60.522 -0.722 RESID 17 (T): CB 73.100 73.100 71.903 1.198 RESID 17 (T): H 8.140 8.140 8.260 -0.120 RESID 18 (T): N 115.100 115.100 113.453 1.647 RESID 18 (T): HA 4.640 4.640 4.442 0.198 RESID 18 (T): CA 61.900 61.900 61.000 0.900 RESID 18 (T): CB 70.000 70.000 68.942 1.058 RESID 18 (T): H 8.930 8.930 8.216 0.714 RESID 19 (K): N 124.300 124.300 120.824 3.476 RESID 19 (K): HA 5.330 5.330 4.903 0.427 RESID 19 (K): CA 55.000 55.000 55.619 -0.619 RESID 19 (K): CB 33.800 33.800 33.947 -0.147 RESID 19 (K): H 7.950 7.950 8.216 -0.266 RESID 20 (A): N 124.600 124.600 126.423 -1.823 RESID 20 (A): HA 4.780 4.780 4.580 0.200 RESID 20 (A): CA 50.900 50.900 51.420 -0.520 RESID 20 (A): CB 23.800 23.800 20.583 3.217 RESID 20 (A): H 9.110 9.110 8.036 1.074 RESID 21 (V): N 115.300 115.300 119.056 -3.756 RESID 21 (V): HA 4.110 4.110 4.121 -0.011 RESID 21 (V): CA 63.300 63.300 63.513 -0.213 RESID 21 (V): CB 32.200 32.200 32.138 0.062 RESID 21 (V): H 8.480 8.480 8.282 0.198 RESID 22 (D): N 115.200 115.200 117.237 -2.037 RESID 22 (D): HA 4.710 4.710 4.668 0.042 RESID 22 (D): CA 52.400 52.400 53.739 -1.339 RESID 22 (D): CB 42.200 42.200 42.731 -0.531 RESID 22 (D): H 7.310 7.310 7.594 -0.284 RESID 23 (A): N 121.000 121.000 126.913 -5.913 RESID 23 (A): HA 3.340 3.340 3.747 -0.407 RESID 23 (A): CA 54.900 54.900 55.285 -0.385 RESID 23 (A): CB 17.500 17.500 18.703 -1.204 RESID 23 (A): H 8.370 8.370 8.659 -0.289 RESID 24 (E): N 118.900 118.900 118.329 0.571 RESID 24 (E): HA 3.860 3.860 3.992 -0.132 RESID 24 (E): CA 59.700 59.700 59.607 0.093 RESID 24 (E): CB 29.100 29.100 28.910 0.190 RESID 24 (E): H 8.410 8.410 8.978 -0.568 RESID 25 (T): N 117.400 117.400 115.965 1.435 RESID 25 (T): HA 3.670 3.670 4.013 -0.343 RESID 25 (T): CA 66.800 66.800 66.167 0.633 RESID 25 (T): CB 68.000 68.000 68.359 -0.358 RESID 25 (T): H 8.380 8.380 7.398 0.982 RESID 26 (A): N 125.100 125.100 123.301 1.799 RESID 26 (A): HA 3.190 3.190 4.040 -0.850 RESID 26 (A): CA 55.000 55.000 54.267 0.733 RESID 26 (A): CB 17.300 17.300 18.348 -1.048 RESID 26 (A): H 7.220 7.220 8.183 -0.963 RESID 27 (E): N 117.400 117.400 119.769 -2.369 RESID 27 (E): HA 2.590 2.590 3.701 -1.111 RESID 27 (E): CA 59.700 59.700 59.813 -0.113 RESID 27 (E): CB 29.200 29.200 29.268 -0.068 RESID 27 (E): H 8.370 8.370 8.047 0.323 RESID 28 (K): N 116.300 116.300 118.996 -2.696 RESID 28 (K): HA 3.670 3.670 3.845 -0.175 RESID 28 (K): CA 59.600 59.600 59.498 0.102 RESID 28 (K): CB 32.200 32.200 32.258 -0.058 RESID 28 (K): H 7.170 7.170 7.362 -0.192 RESID 29 (A): N 122.000 122.000 121.503 0.497 RESID 29 (A): HA 4.090 4.090 4.008 0.082 RESID 29 (A): CA 54.700 54.700 54.821 -0.121 RESID 29 (A): CB 17.500 17.500 17.947 -0.447 RESID 29 (A): H 7.200 7.200 7.429 -0.229 RESID 30 (F): N 119.600 119.600 117.357 2.243 RESID 30 (F): HA 4.780 4.780 4.238 0.542 RESID 30 (F): CA 56.600 56.600 60.442 -3.842 RESID 30 (F): CB 37.400 37.400 38.583 -1.183 RESID 30 (F): H 8.610 8.610 8.201 0.409 RESID 31 (K): N 122.800 122.800 119.162 3.638 RESID 31 (K): HA 4.090 4.090 3.802 0.288 RESID 31 (K): CA 59.700 59.700 59.018 0.682 RESID 31 (K): CB 31.600 31.600 32.068 -0.468 RESID 31 (K): H 9.030 9.030 8.144 0.886 RESID 32 (Q): N 119.600 119.600 120.105 -0.505 RESID 32 (Q): HA 4.030 4.030 3.958 0.072 RESID 32 (Q): CA 58.700 58.700 59.391 -0.691 RESID 32 (Q): CB 28.100 28.100 28.474 -0.374 RESID 32 (Q): H 7.510 7.510 8.618 -1.108 RESID 33 (Y): N 120.400 120.400 119.708 0.692 RESID 33 (Y): HA 4.250 4.250 4.479 -0.229 RESID 33 (Y): CA 61.800 61.800 60.741 1.059 RESID 33 (Y): CB 38.700 38.700 38.314 0.386 RESID 33 (Y): H 8.080 8.080 7.836 0.244 RESID 34 (A): N 122.300 122.300 121.329 0.971 RESID 34 (A): HA 3.780 3.780 4.024 -0.244 RESID 34 (A): CA 56.100 56.100 55.146 0.954 RESID 34 (A): CB 17.700 17.700 18.358 -0.658 RESID 34 (A): H 9.210 9.210 7.878 1.332 RESID 35 (N): N 117.700 117.700 117.598 0.102 RESID 35 (N): HA 4.460 4.460 4.456 0.004 RESID 35 (N): CA 57.000 57.000 55.804 1.196 RESID 35 (N): CB 39.000 39.000 38.003 0.997 RESID 35 (N): H 8.390 8.390 8.019 0.371 RESID 36 (D): N 121.100 121.100 120.911 0.189 RESID 36 (D): HA 4.360 4.360 4.374 -0.014 RESID 36 (D): CA 56.700 56.700 56.792 -0.092 RESID 36 (D): CB 40.000 40.000 40.234 -0.234 RESID 36 (D): H 8.830 8.830 8.163 0.667 RESID 37 (N): N 115.200 115.200 114.846 0.354 RESID 37 (N): HA 4.610 4.610 4.815 -0.205 RESID 37 (N): CA 53.700 53.700 52.695 1.005 RESID 37 (N): CB 40.000 40.000 39.065 0.936 RESID 37 (N): H 7.390 7.390 7.536 -0.146 RESID 38 (G): N 108.200 108.200 108.731 -0.531 RESID 38 (G): CA 46.400 46.400 46.327 0.073 RESID 38 (G): H 7.800 7.800 8.197 -0.397 RESID 39 (V): N 120.800 120.800 119.454 1.346 RESID 39 (V): HA 4.140 4.140 4.026 0.114 RESID 39 (V): CA 61.700 61.700 62.994 -1.294 RESID 39 (V): CB 33.300 33.300 32.094 1.206 RESID 39 (V): H 8.120 8.120 8.152 -0.032 RESID 40 (D): N 128.000 128.000 127.962 0.038 RESID 40 (D): HA 4.890 4.890 4.906 -0.016 RESID 40 (D): CA 52.800 52.800 52.561 0.239 RESID 40 (D): CB 43.100 43.100 44.322 -1.222 RESID 40 (D): H 8.770 8.770 8.389 0.381 RESID 41 (G): N 107.100 107.100 107.646 -0.546 RESID 41 (G): CA 45.400 45.400 45.034 0.366 RESID 41 (G): H 7.910 7.910 8.016 -0.106 RESID 42 (V): N 120.300 120.300 122.342 -2.042 RESID 42 (V): HA 4.380 4.380 4.252 0.128 RESID 42 (V): CA 62.100 62.100 61.395 0.705 RESID 42 (V): CB 33.400 33.400 32.200 1.200 RESID 42 (V): H 8.250 8.250 7.625 0.625 RESID 43 (W): N 130.700 130.700 129.856 0.844 RESID 43 (W): HA 5.360 5.360 4.921 0.439 RESID 43 (W): CA 57.600 57.600 56.515 1.085 RESID 43 (W): CB 30.200 30.200 30.190 0.010 RESID 43 (W): H 9.360 9.360 8.541 0.819 RESID 44 (T): N 114.500 114.500 117.458 -2.958 RESID 44 (T): HA 4.830 4.830 4.842 -0.012 RESID 44 (T): CA 60.300 60.300 60.961 -0.660 RESID 44 (T): CB 72.100 72.100 71.352 0.748 RESID 44 (T): H 9.400 9.400 8.414 0.986 RESID 45 (Y): N 120.100 120.100 122.408 -2.308 RESID 45 (Y): HA 4.970 4.970 4.560 0.410 RESID 45 (Y): CA 57.000 57.000 56.344 0.656 RESID 45 (Y): CB 41.600 41.600 39.699 1.901 RESID 45 (Y): H 8.580 8.580 8.186 0.394 RESID 46 (D): N 128.300 128.300 122.853 5.447 RESID 46 (D): HA 4.580 4.580 4.358 0.222 RESID 46 (D): CA 51.900 51.900 51.689 0.211 RESID 46 (D): CB 43.100 43.100 43.058 0.042 RESID 46 (D): H 7.580 7.580 8.190 -0.610 RESID 47 (D): N 124.800 124.800 126.991 -2.191 RESID 47 (D): HA 4.110 4.110 4.188 -0.078 RESID 47 (D): CA 56.500 56.500 56.509 -0.009 RESID 47 (D): CB 42.100 42.100 40.974 1.126 RESID 47 (D): H 8.590 8.590 8.489 0.101 RESID 48 (A): N 119.700 119.700 119.905 -0.205 RESID 48 (A): HA 4.090 4.090 4.076 0.014 RESID 48 (A): CA 55.000 55.000 54.002 0.998 RESID 48 (A): CB 18.300 18.300 18.849 -0.549 RESID 48 (A): H 8.340 8.340 7.938 0.402 RESID 49 (T): N 103.200 103.200 110.747 -7.547 RESID 49 (T): HA 4.390 4.390 4.471 -0.081 RESID 49 (T): CA 60.200 60.200 60.145 0.055 RESID 49 (T): CB 70.000 70.000 70.734 -0.734 RESID 49 (T): H 7.000 7.000 7.675 -0.675 RESID 50 (K): N 123.100 123.100 118.519 4.581 RESID 50 (K): HA 4.190 4.190 4.649 -0.459 RESID 50 (K): CA 56.600 56.600 56.062 0.538 RESID 50 (K): CB 28.600 28.600 33.558 -4.958 RESID 50 (K): H 7.860 7.860 8.397 -0.537 RESID 51 (T): N 111.200 111.200 116.812 -5.612 RESID 51 (T): HA 5.490 5.490 5.161 0.329 RESID 51 (T): CA 62.300 62.300 61.003 1.297 RESID 51 (T): CB 72.100 72.100 69.453 2.647 RESID 51 (T): H 7.390 7.390 7.981 -0.591 RESID 52 (F): N 131.000 131.000 129.365 1.635 RESID 52 (F): HA 5.630 5.630 5.395 0.235 RESID 52 (F): CA 57.300 57.300 56.021 1.279 RESID 52 (F): CB 42.600 42.600 41.307 1.293 RESID 52 (F): H 10.390 10.390 9.419 0.971 RESID 53 (T): N 117.400 117.400 117.404 -0.004 RESID 53 (T): HA 5.270 5.270 5.016 0.254 RESID 53 (T): CA 61.200 61.200 61.710 -0.510 RESID 53 (T): CB 71.000 71.000 72.200 -1.200 RESID 53 (T): H 9.180 9.180 8.390 0.790 RESID 54 (V): N 123.000 123.000 124.976 -1.976 RESID 54 (V): HA 4.460 4.460 4.405 0.055 RESID 54 (V): CA 58.100 58.100 59.557 -1.457 RESID 54 (V): CB 32.300 32.300 34.611 -2.312 RESID 54 (V): H 8.280 8.280 8.275 0.005 RESID 55 (T): N 123.900 123.900 123.697 0.203 RESID 55 (T): HA 4.700 4.700 4.834 -0.134 RESID 55 (T): CA 61.200 61.200 60.728 0.472 RESID 55 (T): CB 70.700 70.700 69.857 0.843 RESID 55 (T): H 8.320 8.320 8.067 0.253 N HA C CA CB H RESID 3 (Y): 1.784 0.404 ----- 1.609 2.467 1.329 RESID 4 (K): 1.312 -0.176 ----- 0.574 -0.592 -0.052 RESID 5 (L): -0.009 -0.442 ----- -0.229 -3.693 -0.316 RESID 6 (V): 3.032 -0.656 ----- 1.465 -2.853 0.131 RESID 7 (I): -0.327 -0.257 ----- 0.052 0.891 -0.388 RESID 8 (N): 3.899 0.342 ----- -2.091 -0.076 0.906 RESID 9 (G): 2.312 ----- ----- 0.652 ----- 0.006 RESID 10 (K): 1.971 -0.306 ----- 0.987 0.079 0.959 RESID 11 (T): -3.666 -0.046 ----- 0.803 0.521 1.069 RESID 12 (L): 2.332 -0.130 ----- -0.548 -1.597 -0.057 RESID 13 (K): -0.280 -0.260 ----- -1.766 0.879 -0.338 RESID 14 (G): -2.657 ----- ----- -0.420 ----- 0.451 RESID 15 (E): -0.296 0.194 ----- -0.724 -0.267 -0.080 RESID 16 (T): 0.832 -0.102 ----- 0.404 -0.683 -0.083 RESID 17 (T): -3.209 0.097 ----- -0.722 1.198 -0.120 RESID 18 (T): 1.647 0.198 ----- 0.900 1.058 0.714 RESID 19 (K): 3.476 0.427 ----- -0.619 -0.147 -0.266 RESID 20 (A): -1.823 0.200 ----- -0.520 3.217 1.074 RESID 21 (V): -3.756 -0.011 ----- -0.213 0.062 0.198 RESID 22 (D): -2.037 0.042 ----- -1.339 -0.531 -0.284 RESID 23 (A): -5.913 -0.407 ----- -0.385 -1.204 -0.289 RESID 24 (E): 0.571 -0.132 ----- 0.093 0.190 -0.568 RESID 25 (T): 1.435 -0.343 ----- 0.633 -0.358 0.982 RESID 26 (A): 1.799 -0.850 ----- 0.733 -1.048 -0.963 RESID 27 (E): -2.369 -1.111 ----- -0.113 -0.068 0.323 RESID 28 (K): -2.696 -0.175 ----- 0.102 -0.058 -0.192 RESID 29 (A): 0.497 0.082 ----- -0.121 -0.447 -0.229 RESID 30 (F): 2.243 0.542 ----- -3.842 -1.183 0.409 RESID 31 (K): 3.638 0.288 ----- 0.682 -0.468 0.886 RESID 32 (Q): -0.505 0.072 ----- -0.691 -0.374 -1.108 RESID 33 (Y): 0.692 -0.229 ----- 1.059 0.386 0.244 RESID 34 (A): 0.971 -0.244 ----- 0.954 -0.658 1.332 RESID 35 (N): 0.102 0.004 ----- 1.196 0.997 0.371 RESID 36 (D): 0.189 -0.014 ----- -0.092 -0.234 0.667 RESID 37 (N): 0.354 -0.205 ----- 1.005 0.936 -0.146 RESID 38 (G): -0.531 ----- ----- 0.073 ----- -0.397 RESID 39 (V): 1.346 0.114 ----- -1.294 1.206 -0.032 RESID 40 (D): 0.038 -0.016 ----- 0.239 -1.222 0.381 RESID 41 (G): -0.546 ----- ----- 0.366 ----- -0.106 RESID 42 (V): -2.042 0.128 ----- 0.705 1.200 0.625 RESID 43 (W): 0.844 0.439 ----- 1.085 0.010 0.819 RESID 44 (T): -2.958 -0.012 ----- -0.660 0.748 0.986 RESID 45 (Y): -2.308 0.410 ----- 0.656 1.901 0.394 RESID 46 (D): 5.447 0.222 ----- 0.211 0.042 -0.610 RESID 47 (D): -2.191 -0.078 ----- -0.009 1.126 0.101 RESID 48 (A): -0.205 0.014 ----- 0.998 -0.549 0.402 RESID 49 (T): -7.547 -0.081 ----- 0.055 -0.734 -0.675 RESID 50 (K): 4.581 -0.459 ----- 0.538 -4.958 -0.537 RESID 51 (T): -5.612 0.329 ----- 1.297 2.647 -0.591 RESID 52 (F): 1.635 0.235 ----- 1.279 1.293 0.971 RESID 53 (T): -0.004 0.254 ----- -0.510 -1.200 0.790 RESID 54 (V): -1.976 0.055 ----- -1.457 -2.312 0.005 RESID 55 (T): 0.203 -0.134 ----- 0.472 0.843 0.253 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 53 Average Difference: 0.119 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 58 Average Difference: 0.012 +/- 0.324 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: 1.008 ppm Count: 54 Average Difference: -0.093 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 50 Average Difference: 0.063 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 54 Average Difference: -0.176 +/- 0.588 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.819 0.231 RESID 2 (Q): CA 55.600 55.600 55.762 -0.162 RESID 2 (Q): CB 30.700 30.700 31.774 -1.074 RESID 2 (Q): H 8.410 8.410 7.796 0.614 RESID 3 (Y): N 124.000 124.000 122.485 1.515 RESID 3 (Y): HA 5.360 5.360 5.096 0.264 RESID 3 (Y): CA 57.100 57.100 56.766 0.334 RESID 3 (Y): CB 43.600 43.600 42.066 1.534 RESID 3 (Y): H 9.070 9.070 8.555 0.515 RESID 4 (K): N 122.500 122.500 122.674 -0.174 RESID 4 (K): HA 5.220 5.220 5.029 0.191 RESID 4 (K): CA 55.000 55.000 54.436 0.564 RESID 4 (K): CB 36.000 36.000 36.444 -0.444 RESID 4 (K): H 9.100 9.100 9.441 -0.341 RESID 5 (L): N 126.400 126.400 127.945 -1.545 RESID 5 (L): HA 4.970 4.970 5.268 -0.298 RESID 5 (L): CA 52.800 52.800 53.474 -0.674 RESID 5 (L): CB 42.600 42.600 44.860 -2.260 RESID 5 (L): H 8.620 8.620 8.186 0.434 RESID 6 (V): N 127.000 127.000 126.865 0.135 RESID 6 (V): HA 4.160 4.160 4.885 -0.725 RESID 6 (V): CA 62.300 62.300 60.285 2.015 RESID 6 (V): CB 32.700 32.700 34.166 -1.466 RESID 6 (V): H 9.190 9.190 9.254 -0.064 RESID 7 (I): N 125.400 125.400 126.091 -0.691 RESID 7 (I): HA 4.090 4.090 4.286 -0.196 RESID 7 (I): CA 60.700 60.700 60.842 -0.142 RESID 7 (I): CB 39.000 39.000 38.547 0.453 RESID 7 (I): H 8.800 8.800 8.572 0.228 RESID 8 (N): N 128.900 128.900 125.780 3.120 RESID 8 (N): HA 5.280 5.280 4.979 0.301 RESID 8 (N): CA 50.800 50.800 52.577 -1.777 RESID 8 (N): CB 38.100 38.100 38.849 -0.749 RESID 8 (N): H 8.990 8.990 8.804 0.186 RESID 9 (G): N 110.200 110.200 109.064 1.136 RESID 9 (G): CA 44.700 44.700 44.904 -0.204 RESID 9 (G): H 7.920 7.920 7.854 0.066 RESID 10 (K): N 120.700 120.700 119.748 0.952 RESID 10 (K): HA 4.060 4.060 4.231 -0.171 RESID 10 (K): CA 59.200 59.200 58.447 0.753 RESID 10 (K): CB 32.900 32.900 33.195 -0.295 RESID 10 (K): H 9.520 9.520 8.210 1.310 RESID 11 (T): N 108.900 108.900 113.452 -4.552 RESID 11 (T): HA 4.360 4.360 4.418 -0.058 RESID 11 (T): CA 62.000 62.000 62.177 -0.177 RESID 11 (T): CB 69.800 69.800 69.168 0.632 RESID 11 (T): H 8.790 8.790 8.206 0.584 RESID 12 (L): N 125.700 125.700 123.446 2.254 RESID 12 (L): HA 4.440 4.440 4.529 -0.089 RESID 12 (L): CA 55.000 55.000 55.200 -0.200 RESID 12 (L): CB 43.300 43.300 44.438 -1.138 RESID 12 (L): H 7.580 7.580 7.750 -0.170 RESID 13 (K): N 123.500 123.500 123.609 -0.109 RESID 13 (K): HA 5.120 5.120 5.554 -0.434 RESID 13 (K): CA 53.900 53.900 54.702 -0.802 RESID 13 (K): CB 34.800 34.800 35.764 -0.964 RESID 13 (K): H 8.140 8.140 8.335 -0.195 RESID 14 (G): N 109.100 109.100 109.928 -0.828 RESID 14 (G): CA 45.200 45.200 45.972 -0.772 RESID 14 (G): H 8.340 8.340 8.144 0.196 RESID 15 (E): N 118.200 118.200 119.726 -1.526 RESID 15 (E): HA 5.600 5.600 5.297 0.303 RESID 15 (E): CA 54.500 54.500 55.293 -0.793 RESID 15 (E): CB 33.800 33.800 33.389 0.411 RESID 15 (E): H 8.390 8.390 8.479 -0.089 RESID 16 (T): N 115.600 115.600 119.930 -4.330 RESID 16 (T): HA 4.730 4.730 4.575 0.155 RESID 16 (T): CA 60.600 60.600 60.826 -0.226 RESID 16 (T): CB 69.500 69.500 68.686 0.814 RESID 16 (T): H 8.820 8.820 8.920 -0.100 RESID 17 (T): N 111.800 111.800 120.025 -8.225 RESID 17 (T): HA 5.790 5.790 5.335 0.455 RESID 17 (T): CA 59.800 59.800 60.378 -0.578 RESID 17 (T): CB 73.100 73.100 70.570 2.530 RESID 17 (T): H 8.140 8.140 8.378 -0.238 RESID 18 (T): N 115.100 115.100 115.679 -0.579 RESID 18 (T): HA 4.640 4.640 4.649 -0.009 RESID 18 (T): CA 61.900 61.900 60.897 1.003 RESID 18 (T): CB 70.000 70.000 69.474 0.526 RESID 18 (T): H 8.930 8.930 8.469 0.461 RESID 19 (K): N 124.300 124.300 119.555 4.745 RESID 19 (K): HA 5.330 5.330 4.959 0.371 RESID 19 (K): CA 55.000 55.000 55.327 -0.327 RESID 19 (K): CB 33.800 33.800 35.019 -1.219 RESID 19 (K): H 7.950 7.950 8.254 -0.304 RESID 20 (A): N 124.600 124.600 124.263 0.337 RESID 20 (A): HA 4.780 4.780 4.607 0.173 RESID 20 (A): CA 50.900 50.900 51.827 -0.927 RESID 20 (A): CB 23.800 23.800 21.029 2.771 RESID 20 (A): H 9.110 9.110 8.097 1.013 RESID 21 (V): N 115.300 115.300 116.522 -1.222 RESID 21 (V): HA 4.110 4.110 4.429 -0.319 RESID 21 (V): CA 63.300 63.300 63.460 -0.160 RESID 21 (V): CB 32.200 32.200 32.547 -0.347 RESID 21 (V): H 8.480 8.480 8.534 -0.054 RESID 22 (D): N 115.200 115.200 118.940 -3.740 RESID 22 (D): HA 4.710 4.710 4.764 -0.054 RESID 22 (D): CA 52.400 52.400 53.844 -1.444 RESID 22 (D): CB 42.200 42.200 42.565 -0.365 RESID 22 (D): H 7.310 7.310 7.608 -0.298 RESID 23 (A): N 121.000 121.000 127.311 -6.311 RESID 23 (A): HA 3.340 3.340 3.187 0.153 RESID 23 (A): CA 54.900 54.900 55.067 -0.167 RESID 23 (A): CB 17.500 17.500 18.830 -1.330 RESID 23 (A): H 8.370 8.370 8.739 -0.369 RESID 24 (E): N 118.900 118.900 117.829 1.071 RESID 24 (E): HA 3.860 3.860 3.931 -0.071 RESID 24 (E): CA 59.700 59.700 59.509 0.191 RESID 24 (E): CB 29.100 29.100 29.069 0.031 RESID 24 (E): H 8.410 8.410 7.968 0.442 RESID 25 (T): N 117.400 117.400 114.786 2.614 RESID 25 (T): HA 3.670 3.670 3.997 -0.327 RESID 25 (T): CA 66.800 66.800 65.603 1.196 RESID 25 (T): CB 68.000 68.000 68.317 -0.317 RESID 25 (T): H 8.380 8.380 8.001 0.379 RESID 26 (A): N 125.100 125.100 122.119 2.981 RESID 26 (A): HA 3.190 3.190 3.975 -0.785 RESID 26 (A): CA 55.000 55.000 53.314 1.686 RESID 26 (A): CB 17.300 17.300 18.676 -1.376 RESID 26 (A): H 7.220 7.220 7.617 -0.397 RESID 27 (E): N 117.400 117.400 120.045 -2.645 RESID 27 (E): HA 2.590 2.590 3.644 -1.054 RESID 27 (E): CA 59.700 59.700 59.722 -0.022 RESID 27 (E): CB 29.200 29.200 29.310 -0.110 RESID 27 (E): H 8.370 8.370 7.726 0.644 RESID 28 (K): N 116.300 116.300 117.277 -0.977 RESID 28 (K): HA 3.670 3.670 3.907 -0.237 RESID 28 (K): CA 59.600 59.600 58.468 1.132 RESID 28 (K): CB 32.200 32.200 31.726 0.474 RESID 28 (K): H 7.170 7.170 7.510 -0.340 RESID 29 (A): N 122.000 122.000 120.180 1.820 RESID 29 (A): HA 4.090 4.090 4.086 0.004 RESID 29 (A): CA 54.700 54.700 54.075 0.625 RESID 29 (A): CB 17.500 17.500 18.854 -1.354 RESID 29 (A): H 7.200 7.200 7.278 -0.078 RESID 30 (F): N 119.600 119.600 118.397 1.203 RESID 30 (F): HA 4.780 4.780 4.180 0.600 RESID 30 (F): CA 56.600 56.600 60.206 -3.606 RESID 30 (F): CB 37.400 37.400 38.334 -0.934 RESID 30 (F): H 8.610 8.610 7.726 0.884 RESID 31 (K): N 122.800 122.800 117.919 4.881 RESID 31 (K): HA 4.090 4.090 3.797 0.293 RESID 31 (K): CA 59.700 59.700 58.772 0.928 RESID 31 (K): CB 31.600 31.600 31.888 -0.288 RESID 31 (K): H 9.030 9.030 7.954 1.076 RESID 32 (Q): N 119.600 119.600 119.132 0.468 RESID 32 (Q): HA 4.030 4.030 4.170 -0.140 RESID 32 (Q): CA 58.700 58.700 58.564 0.136 RESID 32 (Q): CB 28.100 28.100 29.104 -1.004 RESID 32 (Q): H 7.510 7.510 7.441 0.069 RESID 33 (Y): N 120.400 120.400 121.572 -1.172 RESID 33 (Y): HA 4.250 4.250 4.161 0.089 RESID 33 (Y): CA 61.800 61.800 61.302 0.498 RESID 33 (Y): CB 38.700 38.700 38.474 0.226 RESID 33 (Y): H 8.080 8.080 7.755 0.326 RESID 34 (A): N 122.300 122.300 119.900 2.400 RESID 34 (A): HA 3.780 3.780 3.820 -0.040 RESID 34 (A): CA 56.100 56.100 55.341 0.759 RESID 34 (A): CB 17.700 17.700 18.307 -0.607 RESID 34 (A): H 9.210 9.210 8.306 0.904 RESID 35 (N): N 117.700 117.700 116.791 0.909 RESID 35 (N): HA 4.460 4.460 4.502 -0.042 RESID 35 (N): CA 57.000 57.000 55.507 1.493 RESID 35 (N): CB 39.000 39.000 38.114 0.886 RESID 35 (N): H 8.390 8.390 8.158 0.232 RESID 36 (D): N 121.100 121.100 120.258 0.842 RESID 36 (D): HA 4.360 4.360 4.562 -0.202 RESID 36 (D): CA 56.700 56.700 56.147 0.553 RESID 36 (D): CB 40.000 40.000 41.030 -1.030 RESID 36 (D): H 8.830 8.830 8.015 0.815 RESID 37 (N): N 115.200 115.200 116.484 -1.284 RESID 37 (N): HA 4.610 4.610 4.818 -0.208 RESID 37 (N): CA 53.700 53.700 52.645 1.055 RESID 37 (N): CB 40.000 40.000 38.539 1.461 RESID 37 (N): H 7.390 7.390 7.667 -0.277 RESID 38 (G): N 108.200 108.200 107.895 0.305 RESID 38 (G): CA 46.400 46.400 46.267 0.133 RESID 38 (G): H 7.800 7.800 7.662 0.138 RESID 39 (V): N 120.800 120.800 120.048 0.752 RESID 39 (V): HA 4.140 4.140 4.018 0.122 RESID 39 (V): CA 61.700 61.700 62.492 -0.792 RESID 39 (V): CB 33.300 33.300 33.021 0.279 RESID 39 (V): H 8.120 8.120 7.833 0.287 RESID 40 (D): N 128.000 128.000 127.548 0.452 RESID 40 (D): HA 4.890 4.890 4.843 0.047 RESID 40 (D): CA 52.800 52.800 53.313 -0.513 RESID 40 (D): CB 43.100 43.100 43.852 -0.752 RESID 40 (D): H 8.770 8.770 8.524 0.246 RESID 41 (G): N 107.100 107.100 109.674 -2.574 RESID 41 (G): CA 45.400 45.400 45.057 0.343 RESID 41 (G): H 7.910 7.910 7.931 -0.021 RESID 42 (V): N 120.300 120.300 121.928 -1.628 RESID 42 (V): HA 4.380 4.380 4.228 0.152 RESID 42 (V): CA 62.100 62.100 61.601 0.499 RESID 42 (V): CB 33.400 33.400 33.084 0.316 RESID 42 (V): H 8.250 8.250 7.626 0.624 RESID 43 (W): N 130.700 130.700 128.703 1.997 RESID 43 (W): HA 5.360 5.360 4.908 0.452 RESID 43 (W): CA 57.600 57.600 56.023 1.577 RESID 43 (W): CB 30.200 30.200 28.057 2.143 RESID 43 (W): H 9.360 9.360 8.745 0.615 RESID 44 (T): N 114.500 114.500 116.148 -1.648 RESID 44 (T): HA 4.830 4.830 4.629 0.201 RESID 44 (T): CA 60.300 60.300 61.624 -1.324 RESID 44 (T): CB 72.100 72.100 69.880 2.220 RESID 44 (T): H 9.400 9.400 7.792 1.608 RESID 45 (Y): N 120.100 120.100 125.574 -5.474 RESID 45 (Y): HA 4.970 4.970 4.706 0.264 RESID 45 (Y): CA 57.000 57.000 55.978 1.022 RESID 45 (Y): CB 41.600 41.600 40.366 1.234 RESID 45 (Y): H 8.580 8.580 8.324 0.256 RESID 46 (D): N 128.300 128.300 121.153 7.147 RESID 46 (D): HA 4.580 4.580 4.363 0.217 RESID 46 (D): CA 51.900 51.900 51.731 0.169 RESID 46 (D): CB 43.100 43.100 44.206 -1.106 RESID 46 (D): H 7.580 7.580 8.144 -0.564 RESID 47 (D): N 124.800 124.800 123.225 1.575 RESID 47 (D): HA 4.110 4.110 4.400 -0.290 RESID 47 (D): CA 56.500 56.500 56.279 0.221 RESID 47 (D): CB 42.100 42.100 41.154 0.945 RESID 47 (D): H 8.590 8.590 8.437 0.153 RESID 48 (A): N 119.700 119.700 120.738 -1.038 RESID 48 (A): HA 4.090 4.090 4.097 -0.007 RESID 48 (A): CA 55.000 55.000 54.084 0.916 RESID 48 (A): CB 18.300 18.300 18.758 -0.458 RESID 48 (A): H 8.340 8.340 7.905 0.435 RESID 49 (T): N 103.200 103.200 111.800 -8.600 RESID 49 (T): HA 4.390 4.390 4.520 -0.130 RESID 49 (T): CA 60.200 60.200 60.584 -0.384 RESID 49 (T): CB 70.000 70.000 70.391 -0.391 RESID 49 (T): H 7.000 7.000 8.097 -1.097 RESID 50 (K): N 123.100 123.100 118.780 4.320 RESID 50 (K): HA 4.190 4.190 4.920 -0.730 RESID 50 (K): CA 56.600 56.600 56.520 0.079 RESID 50 (K): CB 28.600 28.600 33.557 -4.957 RESID 50 (K): H 7.860 7.860 8.411 -0.551 RESID 51 (T): N 111.200 111.200 117.671 -6.471 RESID 51 (T): HA 5.490 5.490 5.445 0.045 RESID 51 (T): CA 62.300 62.300 61.518 0.782 RESID 51 (T): CB 72.100 72.100 70.075 2.025 RESID 51 (T): H 7.390 7.390 8.099 -0.709 RESID 52 (F): N 131.000 131.000 128.985 2.015 RESID 52 (F): HA 5.630 5.630 5.100 0.530 RESID 52 (F): CA 57.300 57.300 56.209 1.091 RESID 52 (F): CB 42.600 42.600 39.784 2.816 RESID 52 (F): H 10.390 10.390 9.561 0.829 RESID 53 (T): N 117.400 117.400 121.829 -4.429 RESID 53 (T): HA 5.270 5.270 4.773 0.497 RESID 53 (T): CA 61.200 61.200 61.779 -0.579 RESID 53 (T): CB 71.000 71.000 69.330 1.670 RESID 53 (T): H 9.180 9.180 8.432 0.748 RESID 54 (V): N 123.000 123.000 129.055 -6.055 RESID 54 (V): HA 4.460 4.460 4.674 -0.214 RESID 54 (V): CA 58.100 58.100 58.941 -0.841 RESID 54 (V): CB 32.300 32.300 33.315 -1.014 RESID 54 (V): H 8.280 8.280 8.396 -0.116 RESID 55 (T): N 123.900 123.900 125.921 -2.021 RESID 55 (T): HA 4.700 4.700 4.718 -0.018 RESID 55 (T): CA 61.200 61.200 61.450 -0.250 RESID 55 (T): CB 70.700 70.700 70.231 0.469 RESID 55 (T): H 8.320 8.320 8.489 -0.169 N HA C CA CB H RESID 3 (Y): 1.515 0.264 ----- 0.334 1.534 0.515 RESID 4 (K): -0.174 0.191 ----- 0.564 -0.444 -0.341 RESID 5 (L): -1.545 -0.298 ----- -0.674 -2.260 0.434 RESID 6 (V): 0.135 -0.725 ----- 2.015 -1.466 -0.064 RESID 7 (I): -0.691 -0.196 ----- -0.142 0.453 0.228 RESID 8 (N): 3.120 0.301 ----- -1.777 -0.749 0.186 RESID 9 (G): 1.136 ----- ----- -0.204 ----- 0.066 RESID 10 (K): 0.952 -0.171 ----- 0.753 -0.295 1.310 RESID 11 (T): -4.552 -0.058 ----- -0.177 0.632 0.584 RESID 12 (L): 2.254 -0.089 ----- -0.200 -1.138 -0.170 RESID 13 (K): -0.109 -0.434 ----- -0.802 -0.964 -0.195 RESID 14 (G): -0.828 ----- ----- -0.772 ----- 0.196 RESID 15 (E): -1.526 0.303 ----- -0.793 0.411 -0.089 RESID 16 (T): -4.330 0.155 ----- -0.226 0.814 -0.100 RESID 17 (T): -8.225 0.455 ----- -0.578 2.530 -0.238 RESID 18 (T): -0.579 -0.009 ----- 1.003 0.526 0.461 RESID 19 (K): 4.745 0.371 ----- -0.327 -1.219 -0.304 RESID 20 (A): 0.337 0.173 ----- -0.927 2.771 1.013 RESID 21 (V): -1.222 -0.319 ----- -0.160 -0.347 -0.054 RESID 22 (D): -3.740 -0.054 ----- -1.444 -0.365 -0.298 RESID 23 (A): -6.311 0.153 ----- -0.167 -1.330 -0.369 RESID 24 (E): 1.071 -0.071 ----- 0.191 0.031 0.442 RESID 25 (T): 2.614 -0.327 ----- 1.196 -0.317 0.379 RESID 26 (A): 2.981 -0.785 ----- 1.686 -1.376 -0.397 RESID 27 (E): -2.645 -1.054 ----- -0.022 -0.110 0.644 RESID 28 (K): -0.977 -0.237 ----- 1.132 0.474 -0.340 RESID 29 (A): 1.820 0.004 ----- 0.625 -1.354 -0.078 RESID 30 (F): 1.203 0.600 ----- -3.606 -0.934 0.884 RESID 31 (K): 4.881 0.293 ----- 0.928 -0.288 1.076 RESID 32 (Q): 0.468 -0.140 ----- 0.136 -1.004 0.069 RESID 33 (Y): -1.172 0.089 ----- 0.498 0.226 0.326 RESID 34 (A): 2.400 -0.040 ----- 0.759 -0.607 0.904 RESID 35 (N): 0.909 -0.042 ----- 1.493 0.886 0.232 RESID 36 (D): 0.842 -0.202 ----- 0.553 -1.030 0.815 RESID 37 (N): -1.284 -0.208 ----- 1.055 1.461 -0.277 RESID 38 (G): 0.305 ----- ----- 0.133 ----- 0.138 RESID 39 (V): 0.752 0.122 ----- -0.792 0.279 0.287 RESID 40 (D): 0.452 0.047 ----- -0.513 -0.752 0.246 RESID 41 (G): -2.574 ----- ----- 0.343 ----- -0.021 RESID 42 (V): -1.628 0.152 ----- 0.499 0.316 0.624 RESID 43 (W): 1.997 0.452 ----- 1.577 2.143 0.615 RESID 44 (T): -1.648 0.201 ----- -1.324 2.220 1.608 RESID 45 (Y): -5.474 0.264 ----- 1.022 1.234 0.256 RESID 46 (D): 7.147 0.217 ----- 0.169 -1.106 -0.564 RESID 47 (D): 1.575 -0.290 ----- 0.221 0.945 0.153 RESID 48 (A): -1.038 -0.007 ----- 0.916 -0.458 0.435 RESID 49 (T): -8.600 -0.130 ----- -0.384 -0.391 -1.097 RESID 50 (K): 4.320 -0.730 ----- 0.079 -4.957 -0.551 RESID 51 (T): -6.471 0.045 ----- 0.782 2.025 -0.709 RESID 52 (F): 2.015 0.530 ----- 1.091 2.816 0.829 RESID 53 (T): -4.429 0.497 ----- -0.579 1.670 0.748 RESID 54 (V): -6.055 -0.214 ----- -0.841 -1.014 -0.116 RESID 55 (T): -2.021 -0.018 ----- -0.250 0.469 -0.169 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 53 Average Difference: 0.526 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 58 Average Difference: 0.002 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 54 Average Difference: -0.072 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 50 Average Difference: 0.010 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 54 Average Difference: -0.200 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.937 0.113 RESID 2 (Q): CA 55.600 55.600 54.664 0.936 RESID 2 (Q): CB 30.700 30.700 28.853 1.847 RESID 2 (Q): H 8.410 8.410 8.207 0.203 RESID 3 (Y): N 124.000 124.000 124.644 -0.644 RESID 3 (Y): HA 5.360 5.360 4.982 0.378 RESID 3 (Y): CA 57.100 57.100 56.815 0.285 RESID 3 (Y): CB 43.600 43.600 41.212 2.388 RESID 3 (Y): H 9.070 9.070 8.059 1.011 RESID 4 (K): N 122.500 122.500 119.352 3.148 RESID 4 (K): HA 5.220 5.220 5.342 -0.122 RESID 4 (K): CA 55.000 55.000 54.063 0.937 RESID 4 (K): CB 36.000 36.000 36.740 -0.740 RESID 4 (K): H 9.100 9.100 8.435 0.665 RESID 5 (L): N 126.400 126.400 125.855 0.545 RESID 5 (L): HA 4.970 4.970 5.089 -0.119 RESID 5 (L): CA 52.800 52.800 54.089 -1.289 RESID 5 (L): CB 42.600 42.600 44.575 -1.975 RESID 5 (L): H 8.620 8.620 8.363 0.257 RESID 6 (V): N 127.000 127.000 127.514 -0.514 RESID 6 (V): HA 4.160 4.160 4.723 -0.563 RESID 6 (V): CA 62.300 62.300 60.825 1.475 RESID 6 (V): CB 32.700 32.700 33.766 -1.065 RESID 6 (V): H 9.190 9.190 9.282 -0.092 RESID 7 (I): N 125.400 125.400 126.257 -0.857 RESID 7 (I): HA 4.090 4.090 4.361 -0.271 RESID 7 (I): CA 60.700 60.700 60.687 0.014 RESID 7 (I): CB 39.000 39.000 38.188 0.812 RESID 7 (I): H 8.800 8.800 9.061 -0.261 RESID 8 (N): N 128.900 128.900 126.507 2.393 RESID 8 (N): HA 5.280 5.280 4.900 0.380 RESID 8 (N): CA 50.800 50.800 52.762 -1.962 RESID 8 (N): CB 38.100 38.100 38.087 0.014 RESID 8 (N): H 8.990 8.990 8.400 0.590 RESID 9 (G): N 110.200 110.200 108.852 1.348 RESID 9 (G): CA 44.700 44.700 44.495 0.205 RESID 9 (G): H 7.920 7.920 7.549 0.371 RESID 10 (K): N 120.700 120.700 118.488 2.212 RESID 10 (K): HA 4.060 4.060 4.229 -0.169 RESID 10 (K): CA 59.200 59.200 58.773 0.427 RESID 10 (K): CB 32.900 32.900 32.821 0.079 RESID 10 (K): H 9.520 9.520 8.372 1.148 RESID 11 (T): N 108.900 108.900 109.397 -0.497 RESID 11 (T): HA 4.360 4.360 4.345 0.015 RESID 11 (T): CA 62.000 62.000 62.482 -0.482 RESID 11 (T): CB 69.800 69.800 69.409 0.391 RESID 11 (T): H 8.790 8.790 7.543 1.247 RESID 12 (L): N 125.700 125.700 124.774 0.926 RESID 12 (L): HA 4.440 4.440 4.362 0.078 RESID 12 (L): CA 55.000 55.000 55.210 -0.210 RESID 12 (L): CB 43.300 43.300 42.513 0.787 RESID 12 (L): H 7.580 7.580 7.876 -0.296 RESID 13 (K): N 123.500 123.500 123.563 -0.063 RESID 13 (K): HA 5.120 5.120 5.431 -0.310 RESID 13 (K): CA 53.900 53.900 54.819 -0.919 RESID 13 (K): CB 34.800 34.800 36.032 -1.232 RESID 13 (K): H 8.140 8.140 8.260 -0.120 RESID 14 (G): N 109.100 109.100 110.054 -0.954 RESID 14 (G): CA 45.200 45.200 45.973 -0.773 RESID 14 (G): H 8.340 8.340 8.088 0.252 RESID 15 (E): N 118.200 118.200 119.137 -0.937 RESID 15 (E): HA 5.600 5.600 5.580 0.020 RESID 15 (E): CA 54.500 54.500 54.629 -0.129 RESID 15 (E): CB 33.800 33.800 33.797 0.002 RESID 15 (E): H 8.390 8.390 8.402 -0.012 RESID 16 (T): N 115.600 115.600 113.383 2.217 RESID 16 (T): HA 4.730 4.730 4.628 0.102 RESID 16 (T): CA 60.600 60.600 60.667 -0.067 RESID 16 (T): CB 69.500 69.500 70.579 -1.079 RESID 16 (T): H 8.820 8.820 8.309 0.511 RESID 17 (T): N 111.800 111.800 113.961 -2.161 RESID 17 (T): HA 5.790 5.790 5.714 0.076 RESID 17 (T): CA 59.800 59.800 60.381 -0.581 RESID 17 (T): CB 73.100 73.100 72.286 0.814 RESID 17 (T): H 8.140 8.140 8.209 -0.069 RESID 18 (T): N 115.100 115.100 113.975 1.125 RESID 18 (T): HA 4.640 4.640 4.547 0.093 RESID 18 (T): CA 61.900 61.900 61.232 0.668 RESID 18 (T): CB 70.000 70.000 69.179 0.821 RESID 18 (T): H 8.930 8.930 8.301 0.629 RESID 19 (K): N 124.300 124.300 120.722 3.578 RESID 19 (K): HA 5.330 5.330 5.019 0.311 RESID 19 (K): CA 55.000 55.000 55.976 -0.976 RESID 19 (K): CB 33.800 33.800 33.907 -0.107 RESID 19 (K): H 7.950 7.950 8.330 -0.380 RESID 20 (A): N 124.600 124.600 126.471 -1.871 RESID 20 (A): HA 4.780 4.780 4.738 0.042 RESID 20 (A): CA 50.900 50.900 50.887 0.013 RESID 20 (A): CB 23.800 23.800 21.579 2.221 RESID 20 (A): H 9.110 9.110 8.412 0.698 RESID 21 (V): N 115.300 115.300 113.998 1.302 RESID 21 (V): HA 4.110 4.110 4.116 -0.006 RESID 21 (V): CA 63.300 63.300 63.658 -0.358 RESID 21 (V): CB 32.200 32.200 31.487 0.713 RESID 21 (V): H 8.480 8.480 8.534 -0.054 RESID 22 (D): N 115.200 115.200 114.750 0.450 RESID 22 (D): HA 4.710 4.710 4.701 0.009 RESID 22 (D): CA 52.400 52.400 52.929 -0.529 RESID 22 (D): CB 42.200 42.200 42.571 -0.371 RESID 22 (D): H 7.310 7.310 7.501 -0.191 RESID 23 (A): N 121.000 121.000 122.672 -1.672 RESID 23 (A): HA 3.340 3.340 3.483 -0.143 RESID 23 (A): CA 54.900 54.900 55.151 -0.251 RESID 23 (A): CB 17.500 17.500 18.527 -1.027 RESID 23 (A): H 8.370 8.370 8.734 -0.364 RESID 24 (E): N 118.900 118.900 119.148 -0.248 RESID 24 (E): HA 3.860 3.860 3.906 -0.046 RESID 24 (E): CA 59.700 59.700 59.372 0.328 RESID 24 (E): CB 29.100 29.100 28.907 0.193 RESID 24 (E): H 8.410 8.410 8.039 0.371 RESID 25 (T): N 117.400 117.400 115.842 1.558 RESID 25 (T): HA 3.670 3.670 3.883 -0.213 RESID 25 (T): CA 66.800 66.800 66.171 0.629 RESID 25 (T): CB 68.000 68.000 68.492 -0.492 RESID 25 (T): H 8.380 8.380 8.790 -0.410 RESID 26 (A): N 125.100 125.100 123.199 1.901 RESID 26 (A): HA 3.190 3.190 3.898 -0.708 RESID 26 (A): CA 55.000 55.000 54.348 0.652 RESID 26 (A): CB 17.300 17.300 17.967 -0.667 RESID 26 (A): H 7.220 7.220 7.909 -0.689 RESID 27 (E): N 117.400 117.400 119.574 -2.174 RESID 27 (E): HA 2.590 2.590 3.725 -1.135 RESID 27 (E): CA 59.700 59.700 59.461 0.239 RESID 27 (E): CB 29.200 29.200 29.151 0.049 RESID 27 (E): H 8.370 8.370 8.074 0.296 RESID 28 (K): N 116.300 116.300 118.473 -2.173 RESID 28 (K): HA 3.670 3.670 3.877 -0.207 RESID 28 (K): CA 59.600 59.600 59.094 0.506 RESID 28 (K): CB 32.200 32.200 32.201 -0.001 RESID 28 (K): H 7.170 7.170 7.848 -0.678 RESID 29 (A): N 122.000 122.000 118.807 3.193 RESID 29 (A): HA 4.090 4.090 4.234 -0.144 RESID 29 (A): CA 54.700 54.700 54.096 0.604 RESID 29 (A): CB 17.500 17.500 18.640 -1.140 RESID 29 (A): H 7.200 7.200 7.096 0.104 RESID 30 (F): N 119.600 119.600 118.187 1.413 RESID 30 (F): HA 4.780 4.780 4.341 0.439 RESID 30 (F): CA 56.600 56.600 59.561 -2.961 RESID 30 (F): CB 37.400 37.400 38.755 -1.355 RESID 30 (F): H 8.610 8.610 7.879 0.731 RESID 31 (K): N 122.800 122.800 117.712 5.088 RESID 31 (K): HA 4.090 4.090 4.025 0.065 RESID 31 (K): CA 59.700 59.700 58.126 1.574 RESID 31 (K): CB 31.600 31.600 31.915 -0.315 RESID 31 (K): H 9.030 9.030 7.858 1.172 RESID 32 (Q): N 119.600 119.600 119.460 0.140 RESID 32 (Q): HA 4.030 4.030 4.193 -0.163 RESID 32 (Q): CA 58.700 58.700 58.547 0.153 RESID 32 (Q): CB 28.100 28.100 28.700 -0.600 RESID 32 (Q): H 7.510 7.510 7.454 0.056 RESID 33 (Y): N 120.400 120.400 121.800 -1.400 RESID 33 (Y): HA 4.250 4.250 4.042 0.208 RESID 33 (Y): CA 61.800 61.800 61.782 0.018 RESID 33 (Y): CB 38.700 38.700 38.354 0.346 RESID 33 (Y): H 8.080 8.080 7.716 0.364 RESID 34 (A): N 122.300 122.300 119.398 2.902 RESID 34 (A): HA 3.780 3.780 3.899 -0.119 RESID 34 (A): CA 56.100 56.100 55.517 0.583 RESID 34 (A): CB 17.700 17.700 18.285 -0.585 RESID 34 (A): H 9.210 9.210 8.177 1.033 RESID 35 (N): N 117.700 117.700 117.591 0.109 RESID 35 (N): HA 4.460 4.460 4.489 -0.029 RESID 35 (N): CA 57.000 57.000 55.979 1.021 RESID 35 (N): CB 39.000 39.000 38.220 0.780 RESID 35 (N): H 8.390 8.390 8.129 0.261 RESID 36 (D): N 121.100 121.100 119.606 1.494 RESID 36 (D): HA 4.360 4.360 4.491 -0.131 RESID 36 (D): CA 56.700 56.700 56.631 0.069 RESID 36 (D): CB 40.000 40.000 40.926 -0.926 RESID 36 (D): H 8.830 8.830 8.721 0.109 RESID 37 (N): N 115.200 115.200 114.961 0.239 RESID 37 (N): HA 4.610 4.610 4.777 -0.167 RESID 37 (N): CA 53.700 53.700 52.806 0.894 RESID 37 (N): CB 40.000 40.000 38.941 1.059 RESID 37 (N): H 7.390 7.390 7.632 -0.242 RESID 38 (G): N 108.200 108.200 108.853 -0.653 RESID 38 (G): CA 46.400 46.400 46.216 0.184 RESID 38 (G): H 7.800 7.800 8.234 -0.434 RESID 39 (V): N 120.800 120.800 119.788 1.012 RESID 39 (V): HA 4.140 4.140 4.335 -0.195 RESID 39 (V): CA 61.700 61.700 61.674 0.026 RESID 39 (V): CB 33.300 33.300 32.810 0.489 RESID 39 (V): H 8.120 8.120 8.064 0.056 RESID 40 (D): N 128.000 128.000 127.439 0.561 RESID 40 (D): HA 4.890 4.890 4.806 0.084 RESID 40 (D): CA 52.800 52.800 52.441 0.359 RESID 40 (D): CB 43.100 43.100 44.415 -1.315 RESID 40 (D): H 8.770 8.770 8.860 -0.090 RESID 41 (G): N 107.100 107.100 107.377 -0.277 RESID 41 (G): CA 45.400 45.400 44.850 0.550 RESID 41 (G): H 7.910 7.910 7.995 -0.085 RESID 42 (V): N 120.300 120.300 122.408 -2.108 RESID 42 (V): HA 4.380 4.380 4.257 0.123 RESID 42 (V): CA 62.100 62.100 61.623 0.477 RESID 42 (V): CB 33.400 33.400 32.410 0.990 RESID 42 (V): H 8.250 8.250 7.776 0.474 RESID 43 (W): N 130.700 130.700 129.463 1.237 RESID 43 (W): HA 5.360 5.360 4.772 0.588 RESID 43 (W): CA 57.600 57.600 56.736 0.864 RESID 43 (W): CB 30.200 30.200 30.169 0.031 RESID 43 (W): H 9.360 9.360 8.668 0.692 RESID 44 (T): N 114.500 114.500 116.059 -1.559 RESID 44 (T): HA 4.830 4.830 4.795 0.035 RESID 44 (T): CA 60.300 60.300 61.120 -0.820 RESID 44 (T): CB 72.100 72.100 70.846 1.254 RESID 44 (T): H 9.400 9.400 8.827 0.573 RESID 45 (Y): N 120.100 120.100 119.073 1.027 RESID 45 (Y): HA 4.970 4.970 5.249 -0.279 RESID 45 (Y): CA 57.000 57.000 57.569 -0.569 RESID 45 (Y): CB 41.600 41.600 40.945 0.655 RESID 45 (Y): H 8.580 8.580 8.082 0.498 RESID 46 (D): N 128.300 128.300 121.817 6.483 RESID 46 (D): HA 4.580 4.580 4.695 -0.115 RESID 46 (D): CA 51.900 51.900 52.157 -0.257 RESID 46 (D): CB 43.100 43.100 43.620 -0.520 RESID 46 (D): H 7.580 7.580 8.768 -1.188 RESID 47 (D): N 124.800 124.800 126.177 -1.377 RESID 47 (D): HA 4.110 4.110 4.539 -0.429 RESID 47 (D): CA 56.500 56.500 56.608 -0.108 RESID 47 (D): CB 42.100 42.100 41.220 0.880 RESID 47 (D): H 8.590 8.590 8.707 -0.117 RESID 48 (A): N 119.700 119.700 121.267 -1.567 RESID 48 (A): HA 4.090 4.090 4.129 -0.039 RESID 48 (A): CA 55.000 55.000 53.959 1.041 RESID 48 (A): CB 18.300 18.300 19.075 -0.775 RESID 48 (A): H 8.340 8.340 8.132 0.208 RESID 49 (T): N 103.200 103.200 110.973 -7.773 RESID 49 (T): HA 4.390 4.390 4.516 -0.126 RESID 49 (T): CA 60.200 60.200 60.830 -0.630 RESID 49 (T): CB 70.000 70.000 70.233 -0.233 RESID 49 (T): H 7.000 7.000 7.556 -0.556 RESID 50 (K): N 123.100 123.100 119.185 3.915 RESID 50 (K): HA 4.190 4.190 4.746 -0.556 RESID 50 (K): CA 56.600 56.600 55.775 0.825 RESID 50 (K): CB 28.600 28.600 33.333 -4.733 RESID 50 (K): H 7.860 7.860 8.320 -0.460 RESID 51 (T): N 111.200 111.200 116.707 -5.507 RESID 51 (T): HA 5.490 5.490 4.599 0.891 RESID 51 (T): CA 62.300 62.300 61.627 0.673 RESID 51 (T): CB 72.100 72.100 70.155 1.945 RESID 51 (T): H 7.390 7.390 7.901 -0.511 RESID 52 (F): N 131.000 131.000 126.215 4.785 RESID 52 (F): HA 5.630 5.630 5.369 0.261 RESID 52 (F): CA 57.300 57.300 54.697 2.603 RESID 52 (F): CB 42.600 42.600 41.827 0.773 RESID 52 (F): H 10.390 10.390 8.680 1.710 RESID 53 (T): N 117.400 117.400 117.464 -0.064 RESID 53 (T): HA 5.270 5.270 5.245 0.025 RESID 53 (T): CA 61.200 61.200 61.731 -0.531 RESID 53 (T): CB 71.000 71.000 71.803 -0.803 RESID 53 (T): H 9.180 9.180 8.796 0.384 RESID 54 (V): N 123.000 123.000 123.998 -0.998 RESID 54 (V): HA 4.460 4.460 4.427 0.033 RESID 54 (V): CA 58.100 58.100 59.394 -1.294 RESID 54 (V): CB 32.300 32.300 33.562 -1.262 RESID 54 (V): H 8.280 8.280 8.286 -0.006 RESID 55 (T): N 123.900 123.900 124.998 -1.098 RESID 55 (T): HA 4.700 4.700 4.668 0.032 RESID 55 (T): CA 61.200 61.200 60.966 0.234 RESID 55 (T): CB 70.700 70.700 70.713 -0.013 RESID 55 (T): H 8.320 8.320 8.386 -0.066 N HA C CA CB H RESID 3 (Y): -0.644 0.378 ----- 0.285 2.388 1.011 RESID 4 (K): 3.148 -0.122 ----- 0.937 -0.740 0.665 RESID 5 (L): 0.545 -0.119 ----- -1.289 -1.975 0.257 RESID 6 (V): -0.514 -0.563 ----- 1.475 -1.065 -0.092 RESID 7 (I): -0.857 -0.271 ----- 0.014 0.812 -0.261 RESID 8 (N): 2.393 0.380 ----- -1.962 0.014 0.590 RESID 9 (G): 1.348 ----- ----- 0.205 ----- 0.371 RESID 10 (K): 2.212 -0.169 ----- 0.427 0.079 1.148 RESID 11 (T): -0.497 0.015 ----- -0.482 0.391 1.247 RESID 12 (L): 0.926 0.078 ----- -0.210 0.787 -0.296 RESID 13 (K): -0.063 -0.310 ----- -0.919 -1.232 -0.120 RESID 14 (G): -0.954 ----- ----- -0.773 ----- 0.252 RESID 15 (E): -0.937 0.020 ----- -0.129 0.002 -0.012 RESID 16 (T): 2.217 0.102 ----- -0.067 -1.079 0.511 RESID 17 (T): -2.161 0.076 ----- -0.581 0.814 -0.069 RESID 18 (T): 1.125 0.093 ----- 0.668 0.821 0.629 RESID 19 (K): 3.578 0.311 ----- -0.976 -0.107 -0.380 RESID 20 (A): -1.871 0.042 ----- 0.013 2.221 0.698 RESID 21 (V): 1.302 -0.006 ----- -0.358 0.713 -0.054 RESID 22 (D): 0.450 0.009 ----- -0.529 -0.371 -0.191 RESID 23 (A): -1.672 -0.143 ----- -0.251 -1.027 -0.364 RESID 24 (E): -0.248 -0.046 ----- 0.328 0.193 0.371 RESID 25 (T): 1.558 -0.213 ----- 0.629 -0.492 -0.410 RESID 26 (A): 1.901 -0.708 ----- 0.652 -0.667 -0.689 RESID 27 (E): -2.174 -1.135 ----- 0.239 0.049 0.296 RESID 28 (K): -2.173 -0.207 ----- 0.506 -0.001 -0.678 RESID 29 (A): 3.193 -0.144 ----- 0.604 -1.140 0.104 RESID 30 (F): 1.413 0.439 ----- -2.961 -1.355 0.731 RESID 31 (K): 5.088 0.065 ----- 1.574 -0.315 1.172 RESID 32 (Q): 0.140 -0.163 ----- 0.153 -0.600 0.056 RESID 33 (Y): -1.400 0.208 ----- 0.018 0.346 0.364 RESID 34 (A): 2.902 -0.119 ----- 0.583 -0.585 1.033 RESID 35 (N): 0.109 -0.029 ----- 1.021 0.780 0.261 RESID 36 (D): 1.494 -0.131 ----- 0.069 -0.926 0.109 RESID 37 (N): 0.239 -0.167 ----- 0.894 1.059 -0.242 RESID 38 (G): -0.653 ----- ----- 0.184 ----- -0.434 RESID 39 (V): 1.012 -0.195 ----- 0.026 0.489 0.056 RESID 40 (D): 0.561 0.084 ----- 0.359 -1.315 -0.090 RESID 41 (G): -0.277 ----- ----- 0.550 ----- -0.085 RESID 42 (V): -2.108 0.123 ----- 0.477 0.990 0.474 RESID 43 (W): 1.237 0.588 ----- 0.864 0.031 0.692 RESID 44 (T): -1.559 0.035 ----- -0.820 1.254 0.573 RESID 45 (Y): 1.027 -0.279 ----- -0.569 0.655 0.498 RESID 46 (D): 6.483 -0.115 ----- -0.257 -0.520 -1.188 RESID 47 (D): -1.377 -0.429 ----- -0.108 0.880 -0.117 RESID 48 (A): -1.567 -0.039 ----- 1.041 -0.775 0.208 RESID 49 (T): -7.773 -0.126 ----- -0.630 -0.233 -0.556 RESID 50 (K): 3.915 -0.556 ----- 0.825 -4.733 -0.460 RESID 51 (T): -5.507 0.891 ----- 0.673 1.945 -0.511 RESID 52 (F): 4.785 0.261 ----- 2.603 0.773 1.710 RESID 53 (T): -0.064 0.025 ----- -0.531 -0.803 0.384 RESID 54 (V): -0.998 0.033 ----- -1.294 -1.262 -0.006 RESID 55 (T): -1.098 0.032 ----- 0.234 -0.013 -0.066 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 53 Average Difference: -0.324 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 58 Average Difference: 0.012 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 54 Average Difference: -0.081 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 50 Average Difference: 0.060 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 54 Average Difference: -0.172 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.914 0.136 RESID 2 (Q): CA 55.600 55.600 53.903 1.698 RESID 2 (Q): CB 30.700 30.700 30.238 0.462 RESID 2 (Q): H 8.410 8.410 8.205 0.205 RESID 3 (Y): N 124.000 124.000 121.566 2.434 RESID 3 (Y): HA 5.360 5.360 4.944 0.416 RESID 3 (Y): CA 57.100 57.100 55.349 1.751 RESID 3 (Y): CB 43.600 43.600 40.419 3.182 RESID 3 (Y): H 9.070 9.070 8.798 0.272 RESID 4 (K): N 122.500 122.500 122.551 -0.051 RESID 4 (K): HA 5.220 5.220 5.374 -0.154 RESID 4 (K): CA 55.000 55.000 54.226 0.774 RESID 4 (K): CB 36.000 36.000 35.883 0.117 RESID 4 (K): H 9.100 9.100 8.502 0.598 RESID 5 (L): N 126.400 126.400 125.081 1.319 RESID 5 (L): HA 4.970 4.970 5.182 -0.212 RESID 5 (L): CA 52.800 52.800 53.050 -0.250 RESID 5 (L): CB 42.600 42.600 46.184 -3.583 RESID 5 (L): H 8.620 8.620 8.856 -0.236 RESID 6 (V): N 127.000 127.000 123.522 3.478 RESID 6 (V): HA 4.160 4.160 4.734 -0.574 RESID 6 (V): CA 62.300 62.300 60.752 1.548 RESID 6 (V): CB 32.700 32.700 35.267 -2.567 RESID 6 (V): H 9.190 9.190 8.916 0.274 RESID 7 (I): N 125.400 125.400 125.937 -0.537 RESID 7 (I): HA 4.090 4.090 4.554 -0.464 RESID 7 (I): CA 60.700 60.700 60.501 0.200 RESID 7 (I): CB 39.000 39.000 38.517 0.482 RESID 7 (I): H 8.800 8.800 9.167 -0.367 RESID 8 (N): N 128.900 128.900 125.972 2.928 RESID 8 (N): HA 5.280 5.280 4.986 0.294 RESID 8 (N): CA 50.800 50.800 52.598 -1.798 RESID 8 (N): CB 38.100 38.100 38.891 -0.791 RESID 8 (N): H 8.990 8.990 8.705 0.285 RESID 9 (G): N 110.200 110.200 108.587 1.613 RESID 9 (G): CA 44.700 44.700 44.806 -0.106 RESID 9 (G): H 7.920 7.920 7.780 0.140 RESID 10 (K): N 120.700 120.700 118.987 1.713 RESID 10 (K): HA 4.060 4.060 4.353 -0.293 RESID 10 (K): CA 59.200 59.200 58.242 0.958 RESID 10 (K): CB 32.900 32.900 32.954 -0.054 RESID 10 (K): H 9.520 9.520 8.361 1.159 RESID 11 (T): N 108.900 108.900 112.872 -3.972 RESID 11 (T): HA 4.360 4.360 4.429 -0.069 RESID 11 (T): CA 62.000 62.000 61.647 0.353 RESID 11 (T): CB 69.800 69.800 69.289 0.511 RESID 11 (T): H 8.790 8.790 7.689 1.101 RESID 12 (L): N 125.700 125.700 124.472 1.228 RESID 12 (L): HA 4.440 4.440 4.556 -0.116 RESID 12 (L): CA 55.000 55.000 54.967 0.033 RESID 12 (L): CB 43.300 43.300 44.068 -0.768 RESID 12 (L): H 7.580 7.580 7.602 -0.022 RESID 13 (K): N 123.500 123.500 123.842 -0.342 RESID 13 (K): HA 5.120 5.120 5.632 -0.512 RESID 13 (K): CA 53.900 53.900 54.538 -0.638 RESID 13 (K): CB 34.800 34.800 35.598 -0.798 RESID 13 (K): H 8.140 8.140 8.349 -0.209 RESID 14 (G): N 109.100 109.100 109.895 -0.795 RESID 14 (G): CA 45.200 45.200 45.561 -0.361 RESID 14 (G): H 8.340 8.340 8.083 0.257 RESID 15 (E): N 118.200 118.200 118.093 0.107 RESID 15 (E): HA 5.600 5.600 5.456 0.144 RESID 15 (E): CA 54.500 54.500 55.001 -0.501 RESID 15 (E): CB 33.800 33.800 34.055 -0.255 RESID 15 (E): H 8.390 8.390 8.459 -0.069 RESID 16 (T): N 115.600 115.600 113.899 1.701 RESID 16 (T): HA 4.730 4.730 4.667 0.063 RESID 16 (T): CA 60.600 60.600 60.714 -0.114 RESID 16 (T): CB 69.500 69.500 70.774 -1.274 RESID 16 (T): H 8.820 8.820 8.648 0.172 RESID 17 (T): N 111.800 111.800 114.305 -2.505 RESID 17 (T): HA 5.790 5.790 5.708 0.082 RESID 17 (T): CA 59.800 59.800 60.024 -0.224 RESID 17 (T): CB 73.100 73.100 72.662 0.438 RESID 17 (T): H 8.140 8.140 8.199 -0.059 RESID 18 (T): N 115.100 115.100 114.612 0.488 RESID 18 (T): HA 4.640 4.640 4.530 0.110 RESID 18 (T): CA 61.900 61.900 61.877 0.023 RESID 18 (T): CB 70.000 70.000 71.183 -1.183 RESID 18 (T): H 8.930 8.930 8.518 0.412 RESID 19 (K): N 124.300 124.300 125.973 -1.673 RESID 19 (K): HA 5.330 5.330 4.514 0.816 RESID 19 (K): CA 55.000 55.000 55.141 -0.141 RESID 19 (K): CB 33.800 33.800 33.569 0.231 RESID 19 (K): H 7.950 7.950 8.368 -0.418 RESID 20 (A): N 124.600 124.600 128.785 -4.185 RESID 20 (A): HA 4.780 4.780 4.689 0.091 RESID 20 (A): CA 50.900 50.900 51.255 -0.355 RESID 20 (A): CB 23.800 23.800 21.905 1.895 RESID 20 (A): H 9.110 9.110 8.082 1.028 RESID 21 (V): N 115.300 115.300 115.332 -0.032 RESID 21 (V): HA 4.110 4.110 4.240 -0.130 RESID 21 (V): CA 63.300 63.300 63.108 0.191 RESID 21 (V): CB 32.200 32.200 31.458 0.742 RESID 21 (V): H 8.480 8.480 8.393 0.087 RESID 22 (D): N 115.200 115.200 118.483 -3.283 RESID 22 (D): HA 4.710 4.710 4.718 -0.008 RESID 22 (D): CA 52.400 52.400 53.924 -1.524 RESID 22 (D): CB 42.200 42.200 43.071 -0.871 RESID 22 (D): H 7.310 7.310 7.536 -0.226 RESID 23 (A): N 121.000 121.000 127.185 -6.185 RESID 23 (A): HA 3.340 3.340 3.911 -0.571 RESID 23 (A): CA 54.900 54.900 55.208 -0.308 RESID 23 (A): CB 17.500 17.500 18.268 -0.768 RESID 23 (A): H 8.370 8.370 8.736 -0.366 RESID 24 (E): N 118.900 118.900 117.046 1.854 RESID 24 (E): HA 3.860 3.860 3.939 -0.079 RESID 24 (E): CA 59.700 59.700 58.694 1.006 RESID 24 (E): CB 29.100 29.100 28.229 0.871 RESID 24 (E): H 8.410 8.410 8.750 -0.340 RESID 25 (T): N 117.400 117.400 117.387 0.013 RESID 25 (T): HA 3.670 3.670 4.082 -0.412 RESID 25 (T): CA 66.800 66.800 65.924 0.877 RESID 25 (T): CB 68.000 68.000 68.648 -0.648 RESID 25 (T): H 8.380 8.380 7.742 0.638 RESID 26 (A): N 125.100 125.100 123.377 1.723 RESID 26 (A): HA 3.190 3.190 3.940 -0.750 RESID 26 (A): CA 55.000 55.000 54.749 0.251 RESID 26 (A): CB 17.300 17.300 18.294 -0.994 RESID 26 (A): H 7.220 7.220 8.228 -1.008 RESID 27 (E): N 117.400 117.400 119.047 -1.647 RESID 27 (E): HA 2.590 2.590 4.066 -1.476 RESID 27 (E): CA 59.700 59.700 60.228 -0.528 RESID 27 (E): CB 29.200 29.200 29.300 -0.100 RESID 27 (E): H 8.370 8.370 8.283 0.087 RESID 28 (K): N 116.300 116.300 118.482 -2.182 RESID 28 (K): HA 3.670 3.670 3.910 -0.240 RESID 28 (K): CA 59.600 59.600 59.357 0.243 RESID 28 (K): CB 32.200 32.200 31.797 0.403 RESID 28 (K): H 7.170 7.170 7.938 -0.768 RESID 29 (A): N 122.000 122.000 122.111 -0.111 RESID 29 (A): HA 4.090 4.090 4.060 0.030 RESID 29 (A): CA 54.700 54.700 54.962 -0.262 RESID 29 (A): CB 17.500 17.500 17.947 -0.447 RESID 29 (A): H 7.200 7.200 7.375 -0.175 RESID 30 (F): N 119.600 119.600 117.298 2.302 RESID 30 (F): HA 4.780 4.780 4.371 0.409 RESID 30 (F): CA 56.600 56.600 61.361 -4.761 RESID 30 (F): CB 37.400 37.400 38.700 -1.300 RESID 30 (F): H 8.610 8.610 7.873 0.737 RESID 31 (K): N 122.800 122.800 119.320 3.480 RESID 31 (K): HA 4.090 4.090 4.235 -0.145 RESID 31 (K): CA 59.700 59.700 59.903 -0.203 RESID 31 (K): CB 31.600 31.600 31.858 -0.258 RESID 31 (K): H 9.030 9.030 8.583 0.447 RESID 32 (Q): N 119.600 119.600 119.328 0.272 RESID 32 (Q): HA 4.030 4.030 4.069 -0.039 RESID 32 (Q): CA 58.700 58.700 58.996 -0.296 RESID 32 (Q): CB 28.100 28.100 28.533 -0.433 RESID 32 (Q): H 7.510 7.510 8.587 -1.077 RESID 33 (Y): N 120.400 120.400 119.748 0.652 RESID 33 (Y): HA 4.250 4.250 4.554 -0.304 RESID 33 (Y): CA 61.800 61.800 60.691 1.109 RESID 33 (Y): CB 38.700 38.700 38.259 0.441 RESID 33 (Y): H 8.080 8.080 8.042 0.038 RESID 34 (A): N 122.300 122.300 121.708 0.592 RESID 34 (A): HA 3.780 3.780 4.034 -0.254 RESID 34 (A): CA 56.100 56.100 55.076 1.024 RESID 34 (A): CB 17.700 17.700 18.365 -0.665 RESID 34 (A): H 9.210 9.210 7.557 1.653 RESID 35 (N): N 117.700 117.700 117.253 0.447 RESID 35 (N): HA 4.460 4.460 4.469 -0.009 RESID 35 (N): CA 57.000 57.000 55.860 1.140 RESID 35 (N): CB 39.000 39.000 38.270 0.730 RESID 35 (N): H 8.390 8.390 8.111 0.279 RESID 36 (D): N 121.100 121.100 121.259 -0.159 RESID 36 (D): HA 4.360 4.360 4.378 -0.018 RESID 36 (D): CA 56.700 56.700 56.693 0.007 RESID 36 (D): CB 40.000 40.000 40.324 -0.324 RESID 36 (D): H 8.830 8.830 8.125 0.705 RESID 37 (N): N 115.200 115.200 114.947 0.253 RESID 37 (N): HA 4.610 4.610 4.819 -0.209 RESID 37 (N): CA 53.700 53.700 52.691 1.009 RESID 37 (N): CB 40.000 40.000 39.031 0.969 RESID 37 (N): H 7.390 7.390 7.477 -0.087 RESID 38 (G): N 108.200 108.200 109.175 -0.975 RESID 38 (G): CA 46.400 46.400 46.256 0.144 RESID 38 (G): H 7.800 7.800 8.237 -0.437 RESID 39 (V): N 120.800 120.800 119.968 0.832 RESID 39 (V): HA 4.140 4.140 4.400 -0.260 RESID 39 (V): CA 61.700 61.700 61.112 0.588 RESID 39 (V): CB 33.300 33.300 31.324 1.976 RESID 39 (V): H 8.120 8.120 8.071 0.049 RESID 40 (D): N 128.000 128.000 127.670 0.330 RESID 40 (D): HA 4.890 4.890 5.008 -0.118 RESID 40 (D): CA 52.800 52.800 52.857 -0.057 RESID 40 (D): CB 43.100 43.100 44.696 -1.596 RESID 40 (D): H 8.770 8.770 9.250 -0.480 RESID 41 (G): N 107.100 107.100 108.809 -1.709 RESID 41 (G): CA 45.400 45.400 45.282 0.118 RESID 41 (G): H 7.910 7.910 8.162 -0.252 RESID 42 (V): N 120.300 120.300 122.132 -1.832 RESID 42 (V): HA 4.380 4.380 4.505 -0.125 RESID 42 (V): CA 62.100 62.100 60.029 2.071 RESID 42 (V): CB 33.400 33.400 33.033 0.367 RESID 42 (V): H 8.250 8.250 8.078 0.172 RESID 43 (W): N 130.700 130.700 128.366 2.334 RESID 43 (W): HA 5.360 5.360 4.930 0.430 RESID 43 (W): CA 57.600 57.600 56.346 1.254 RESID 43 (W): CB 30.200 30.200 31.080 -0.880 RESID 43 (W): H 9.360 9.360 8.544 0.816 RESID 44 (T): N 114.500 114.500 116.138 -1.638 RESID 44 (T): HA 4.830 4.830 4.512 0.318 RESID 44 (T): CA 60.300 60.300 61.647 -1.347 RESID 44 (T): CB 72.100 72.100 70.834 1.266 RESID 44 (T): H 9.400 9.400 8.557 0.843 RESID 45 (Y): N 120.100 120.100 125.091 -4.991 RESID 45 (Y): HA 4.970 4.970 4.741 0.229 RESID 45 (Y): CA 57.000 57.000 57.282 -0.282 RESID 45 (Y): CB 41.600 41.600 40.798 0.802 RESID 45 (Y): H 8.580 8.580 8.124 0.456 RESID 46 (D): N 128.300 128.300 124.995 3.305 RESID 46 (D): HA 4.580 4.580 4.429 0.151 RESID 46 (D): CA 51.900 51.900 51.945 -0.045 RESID 46 (D): CB 43.100 43.100 44.378 -1.278 RESID 46 (D): H 7.580 7.580 8.439 -0.859 RESID 47 (D): N 124.800 124.800 123.413 1.387 RESID 47 (D): HA 4.110 4.110 4.452 -0.342 RESID 47 (D): CA 56.500 56.500 56.499 0.001 RESID 47 (D): CB 42.100 42.100 41.136 0.964 RESID 47 (D): H 8.590 8.590 8.420 0.170 RESID 48 (A): N 119.700 119.700 122.527 -2.827 RESID 48 (A): HA 4.090 4.090 4.158 -0.068 RESID 48 (A): CA 55.000 55.000 54.008 0.992 RESID 48 (A): CB 18.300 18.300 19.094 -0.794 RESID 48 (A): H 8.340 8.340 8.474 -0.134 RESID 49 (T): N 103.200 103.200 113.132 -9.932 RESID 49 (T): HA 4.390 4.390 4.418 -0.028 RESID 49 (T): CA 60.200 60.200 61.913 -1.713 RESID 49 (T): CB 70.000 70.000 69.951 0.049 RESID 49 (T): H 7.000 7.000 7.985 -0.985 RESID 50 (K): N 123.100 123.100 119.869 3.231 RESID 50 (K): HA 4.190 4.190 4.347 -0.157 RESID 50 (K): CA 56.600 56.600 55.705 0.895 RESID 50 (K): CB 28.600 28.600 33.164 -4.564 RESID 50 (K): H 7.860 7.860 8.373 -0.513 RESID 51 (T): N 111.200 111.200 115.205 -4.005 RESID 51 (T): HA 5.490 5.490 4.773 0.717 RESID 51 (T): CA 62.300 62.300 61.370 0.930 RESID 51 (T): CB 72.100 72.100 69.540 2.560 RESID 51 (T): H 7.390 7.390 7.580 -0.190 RESID 52 (F): N 131.000 131.000 126.742 4.258 RESID 52 (F): HA 5.630 5.630 4.763 0.867 RESID 52 (F): CA 57.300 57.300 54.569 2.731 RESID 52 (F): CB 42.600 42.600 40.546 2.054 RESID 52 (F): H 10.390 10.390 8.281 2.109 RESID 53 (T): N 117.400 117.400 116.473 0.927 RESID 53 (T): HA 5.270 5.270 4.837 0.433 RESID 53 (T): CA 61.200 61.200 62.028 -0.828 RESID 53 (T): CB 71.000 71.000 71.149 -0.149 RESID 53 (T): H 9.180 9.180 8.809 0.371 RESID 54 (V): N 123.000 123.000 127.264 -4.264 RESID 54 (V): HA 4.460 4.460 4.118 0.342 RESID 54 (V): CA 58.100 58.100 60.603 -2.503 RESID 54 (V): CB 32.300 32.300 33.473 -1.173 RESID 54 (V): H 8.280 8.280 8.988 -0.708 RESID 55 (T): N 123.900 123.900 118.894 5.006 RESID 55 (T): HA 4.700 4.700 4.757 -0.057 RESID 55 (T): CA 61.200 61.200 59.336 1.864 RESID 55 (T): CB 70.700 70.700 71.341 -0.641 RESID 55 (T): H 8.320 8.320 8.339 -0.019 N HA C CA CB H RESID 3 (Y): 2.434 0.416 ----- 1.751 3.182 0.272 RESID 4 (K): -0.051 -0.154 ----- 0.774 0.117 0.598 RESID 5 (L): 1.319 -0.212 ----- -0.250 -3.583 -0.236 RESID 6 (V): 3.478 -0.574 ----- 1.548 -2.567 0.274 RESID 7 (I): -0.537 -0.464 ----- 0.200 0.482 -0.367 RESID 8 (N): 2.928 0.294 ----- -1.798 -0.791 0.285 RESID 9 (G): 1.613 ----- ----- -0.106 ----- 0.140 RESID 10 (K): 1.713 -0.293 ----- 0.958 -0.054 1.159 RESID 11 (T): -3.972 -0.069 ----- 0.353 0.511 1.101 RESID 12 (L): 1.228 -0.116 ----- 0.033 -0.768 -0.022 RESID 13 (K): -0.342 -0.512 ----- -0.638 -0.798 -0.209 RESID 14 (G): -0.795 ----- ----- -0.361 ----- 0.257 RESID 15 (E): 0.107 0.144 ----- -0.501 -0.255 -0.069 RESID 16 (T): 1.701 0.063 ----- -0.114 -1.274 0.172 RESID 17 (T): -2.505 0.082 ----- -0.224 0.438 -0.059 RESID 18 (T): 0.488 0.110 ----- 0.023 -1.183 0.412 RESID 19 (K): -1.673 0.816 ----- -0.141 0.231 -0.418 RESID 20 (A): -4.185 0.091 ----- -0.355 1.895 1.028 RESID 21 (V): -0.032 -0.130 ----- 0.191 0.742 0.087 RESID 22 (D): -3.283 -0.008 ----- -1.524 -0.871 -0.226 RESID 23 (A): -6.185 -0.571 ----- -0.308 -0.768 -0.366 RESID 24 (E): 1.854 -0.079 ----- 1.006 0.871 -0.340 RESID 25 (T): 0.013 -0.412 ----- 0.877 -0.648 0.638 RESID 26 (A): 1.723 -0.750 ----- 0.251 -0.994 -1.008 RESID 27 (E): -1.647 -1.476 ----- -0.528 -0.100 0.087 RESID 28 (K): -2.182 -0.240 ----- 0.243 0.403 -0.768 RESID 29 (A): -0.111 0.030 ----- -0.262 -0.447 -0.175 RESID 30 (F): 2.302 0.409 ----- -4.761 -1.300 0.737 RESID 31 (K): 3.480 -0.145 ----- -0.203 -0.258 0.447 RESID 32 (Q): 0.272 -0.039 ----- -0.296 -0.433 -1.077 RESID 33 (Y): 0.652 -0.304 ----- 1.109 0.441 0.038 RESID 34 (A): 0.592 -0.254 ----- 1.024 -0.665 1.653 RESID 35 (N): 0.447 -0.009 ----- 1.140 0.730 0.279 RESID 36 (D): -0.159 -0.018 ----- 0.007 -0.324 0.705 RESID 37 (N): 0.253 -0.209 ----- 1.009 0.969 -0.087 RESID 38 (G): -0.975 ----- ----- 0.144 ----- -0.437 RESID 39 (V): 0.832 -0.260 ----- 0.588 1.976 0.049 RESID 40 (D): 0.330 -0.118 ----- -0.057 -1.596 -0.480 RESID 41 (G): -1.709 ----- ----- 0.118 ----- -0.252 RESID 42 (V): -1.832 -0.125 ----- 2.071 0.367 0.172 RESID 43 (W): 2.334 0.430 ----- 1.254 -0.880 0.816 RESID 44 (T): -1.638 0.318 ----- -1.347 1.266 0.843 RESID 45 (Y): -4.991 0.229 ----- -0.282 0.802 0.456 RESID 46 (D): 3.305 0.151 ----- -0.045 -1.278 -0.859 RESID 47 (D): 1.387 -0.342 ----- 0.001 0.964 0.170 RESID 48 (A): -2.827 -0.068 ----- 0.992 -0.794 -0.134 RESID 49 (T): -9.932 -0.028 ----- -1.713 0.049 -0.985 RESID 50 (K): 3.231 -0.157 ----- 0.895 -4.564 -0.513 RESID 51 (T): -4.005 0.717 ----- 0.930 2.560 -0.190 RESID 52 (F): 4.258 0.867 ----- 2.731 2.054 2.109 RESID 53 (T): 0.927 0.433 ----- -0.828 -0.149 0.371 RESID 54 (V): -4.264 0.342 ----- -2.503 -1.173 -0.708 RESID 55 (T): 5.006 -0.057 ----- 1.864 -0.641 -0.019 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 53 Average Difference: 0.182 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 58 Average Difference: 0.017 +/- 0.392 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: 1.202 ppm Count: 54 Average Difference: -0.123 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 50 Average Difference: 0.153 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 54 Average Difference: -0.103 +/- 0.632 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.260 -0.210 RESID 2 (Q): CA 55.600 55.600 54.213 1.387 RESID 2 (Q): CB 30.700 30.700 30.366 0.334 RESID 2 (Q): H 8.410 8.410 8.110 0.300 RESID 3 (Y): N 124.000 124.000 123.601 0.399 RESID 3 (Y): HA 5.360 5.360 5.200 0.160 RESID 3 (Y): CA 57.100 57.100 56.497 0.603 RESID 3 (Y): CB 43.600 43.600 42.036 1.564 RESID 3 (Y): H 9.070 9.070 8.332 0.738 RESID 4 (K): N 122.500 122.500 120.139 2.361 RESID 4 (K): HA 5.220 5.220 5.426 -0.206 RESID 4 (K): CA 55.000 55.000 54.229 0.771 RESID 4 (K): CB 36.000 36.000 36.635 -0.635 RESID 4 (K): H 9.100 9.100 8.891 0.209 RESID 5 (L): N 126.400 126.400 125.851 0.549 RESID 5 (L): HA 4.970 4.970 5.039 -0.069 RESID 5 (L): CA 52.800 52.800 53.698 -0.898 RESID 5 (L): CB 42.600 42.600 44.002 -1.402 RESID 5 (L): H 8.620 8.620 8.237 0.383 RESID 6 (V): N 127.000 127.000 127.192 -0.192 RESID 6 (V): HA 4.160 4.160 4.712 -0.552 RESID 6 (V): CA 62.300 62.300 61.592 0.709 RESID 6 (V): CB 32.700 32.700 33.789 -1.089 RESID 6 (V): H 9.190 9.190 9.306 -0.116 RESID 7 (I): N 125.400 125.400 126.514 -1.114 RESID 7 (I): HA 4.090 4.090 4.307 -0.217 RESID 7 (I): CA 60.700 60.700 60.645 0.055 RESID 7 (I): CB 39.000 39.000 38.114 0.886 RESID 7 (I): H 8.800 8.800 8.694 0.106 RESID 8 (N): N 128.900 128.900 125.655 3.245 RESID 8 (N): HA 5.280 5.280 4.953 0.327 RESID 8 (N): CA 50.800 50.800 52.221 -1.421 RESID 8 (N): CB 38.100 38.100 39.109 -1.009 RESID 8 (N): H 8.990 8.990 8.117 0.873 RESID 9 (G): N 110.200 110.200 108.988 1.212 RESID 9 (G): CA 44.700 44.700 44.650 0.050 RESID 9 (G): H 7.920 7.920 7.590 0.330 RESID 10 (K): N 120.700 120.700 120.170 0.530 RESID 10 (K): HA 4.060 4.060 4.300 -0.240 RESID 10 (K): CA 59.200 59.200 59.051 0.149 RESID 10 (K): CB 32.900 32.900 33.261 -0.361 RESID 10 (K): H 9.520 9.520 8.083 1.437 RESID 11 (T): N 108.900 108.900 113.124 -4.224 RESID 11 (T): HA 4.360 4.360 4.475 -0.115 RESID 11 (T): CA 62.000 62.000 61.771 0.229 RESID 11 (T): CB 69.800 69.800 69.645 0.155 RESID 11 (T): H 8.790 8.790 8.150 0.640 RESID 12 (L): N 125.700 125.700 124.582 1.118 RESID 12 (L): HA 4.440 4.440 4.565 -0.125 RESID 12 (L): CA 55.000 55.000 54.866 0.134 RESID 12 (L): CB 43.300 43.300 44.016 -0.716 RESID 12 (L): H 7.580 7.580 7.610 -0.030 RESID 13 (K): N 123.500 123.500 123.914 -0.414 RESID 13 (K): HA 5.120 5.120 5.626 -0.506 RESID 13 (K): CA 53.900 53.900 54.581 -0.680 RESID 13 (K): CB 34.800 34.800 35.514 -0.714 RESID 13 (K): H 8.140 8.140 8.354 -0.214 RESID 14 (G): N 109.100 109.100 110.051 -0.951 RESID 14 (G): CA 45.200 45.200 45.716 -0.516 RESID 14 (G): H 8.340 8.340 8.189 0.151 RESID 15 (E): N 118.200 118.200 118.821 -0.621 RESID 15 (E): HA 5.600 5.600 5.699 -0.099 RESID 15 (E): CA 54.500 54.500 54.897 -0.397 RESID 15 (E): CB 33.800 33.800 33.627 0.173 RESID 15 (E): H 8.390 8.390 8.499 -0.109 RESID 16 (T): N 115.600 115.600 113.952 1.648 RESID 16 (T): HA 4.730 4.730 4.667 0.063 RESID 16 (T): CA 60.600 60.600 60.982 -0.382 RESID 16 (T): CB 69.500 69.500 69.970 -0.470 RESID 16 (T): H 8.820 8.820 8.266 0.554 RESID 17 (T): N 111.800 111.800 113.605 -1.805 RESID 17 (T): HA 5.790 5.790 5.723 0.067 RESID 17 (T): CA 59.800 59.800 60.454 -0.654 RESID 17 (T): CB 73.100 73.100 72.237 0.863 RESID 17 (T): H 8.140 8.140 8.261 -0.121 RESID 18 (T): N 115.100 115.100 113.088 2.012 RESID 18 (T): HA 4.640 4.640 4.524 0.116 RESID 18 (T): CA 61.900 61.900 61.825 0.075 RESID 18 (T): CB 70.000 70.000 70.912 -0.912 RESID 18 (T): H 8.930 8.930 8.322 0.608 RESID 19 (K): N 124.300 124.300 121.841 2.459 RESID 19 (K): HA 5.330 5.330 5.119 0.211 RESID 19 (K): CA 55.000 55.000 55.175 -0.175 RESID 19 (K): CB 33.800 33.800 34.318 -0.518 RESID 19 (K): H 7.950 7.950 8.274 -0.324 RESID 20 (A): N 124.600 124.600 126.646 -2.046 RESID 20 (A): HA 4.780 4.780 4.718 0.062 RESID 20 (A): CA 50.900 50.900 51.324 -0.423 RESID 20 (A): CB 23.800 23.800 21.369 2.431 RESID 20 (A): H 9.110 9.110 8.518 0.592 RESID 21 (V): N 115.300 115.300 118.847 -3.547 RESID 21 (V): HA 4.110 4.110 4.085 0.025 RESID 21 (V): CA 63.300 63.300 63.917 -0.617 RESID 21 (V): CB 32.200 32.200 31.561 0.639 RESID 21 (V): H 8.480 8.480 8.459 0.021 RESID 22 (D): N 115.200 115.200 115.162 0.038 RESID 22 (D): HA 4.710 4.710 4.695 0.015 RESID 22 (D): CA 52.400 52.400 53.365 -0.965 RESID 22 (D): CB 42.200 42.200 41.628 0.572 RESID 22 (D): H 7.310 7.310 7.580 -0.270 RESID 23 (A): N 121.000 121.000 123.498 -2.498 RESID 23 (A): HA 3.340 3.340 3.513 -0.173 RESID 23 (A): CA 54.900 54.900 55.154 -0.254 RESID 23 (A): CB 17.500 17.500 18.404 -0.904 RESID 23 (A): H 8.370 8.370 8.675 -0.305 RESID 24 (E): N 118.900 118.900 118.077 0.823 RESID 24 (E): HA 3.860 3.860 3.971 -0.111 RESID 24 (E): CA 59.700 59.700 59.091 0.609 RESID 24 (E): CB 29.100 29.100 28.960 0.140 RESID 24 (E): H 8.410 8.410 8.618 -0.208 RESID 25 (T): N 117.400 117.400 115.941 1.459 RESID 25 (T): HA 3.670 3.670 4.062 -0.392 RESID 25 (T): CA 66.800 66.800 65.250 1.550 RESID 25 (T): CB 68.000 68.000 68.851 -0.851 RESID 25 (T): H 8.380 8.380 7.808 0.572 RESID 26 (A): N 125.100 125.100 123.103 1.997 RESID 26 (A): HA 3.190 3.190 3.891 -0.701 RESID 26 (A): CA 55.000 55.000 53.571 1.429 RESID 26 (A): CB 17.300 17.300 17.909 -0.609 RESID 26 (A): H 7.220 7.220 7.949 -0.729 RESID 27 (E): N 117.400 117.400 119.879 -2.479 RESID 27 (E): HA 2.590 2.590 3.736 -1.146 RESID 27 (E): CA 59.700 59.700 59.781 -0.081 RESID 27 (E): CB 29.200 29.200 29.311 -0.111 RESID 27 (E): H 8.370 8.370 8.065 0.305 RESID 28 (K): N 116.300 116.300 118.516 -2.216 RESID 28 (K): HA 3.670 3.670 3.822 -0.152 RESID 28 (K): CA 59.600 59.600 59.572 0.028 RESID 28 (K): CB 32.200 32.200 31.911 0.289 RESID 28 (K): H 7.170 7.170 7.577 -0.407 RESID 29 (A): N 122.000 122.000 121.110 0.890 RESID 29 (A): HA 4.090 4.090 3.999 0.091 RESID 29 (A): CA 54.700 54.700 54.611 0.089 RESID 29 (A): CB 17.500 17.500 17.952 -0.452 RESID 29 (A): H 7.200 7.200 7.748 -0.548 RESID 30 (F): N 119.600 119.600 116.671 2.929 RESID 30 (F): HA 4.780 4.780 4.363 0.417 RESID 30 (F): CA 56.600 56.600 59.969 -3.369 RESID 30 (F): CB 37.400 37.400 38.532 -1.132 RESID 30 (F): H 8.610 8.610 7.705 0.905 RESID 31 (K): N 122.800 122.800 120.167 2.633 RESID 31 (K): HA 4.090 4.090 3.946 0.144 RESID 31 (K): CA 59.700 59.700 59.697 0.003 RESID 31 (K): CB 31.600 31.600 32.053 -0.453 RESID 31 (K): H 9.030 9.030 8.194 0.836 RESID 32 (Q): N 119.600 119.600 119.490 0.110 RESID 32 (Q): HA 4.030 4.030 4.001 0.029 RESID 32 (Q): CA 58.700 58.700 59.300 -0.599 RESID 32 (Q): CB 28.100 28.100 28.734 -0.634 RESID 32 (Q): H 7.510 7.510 8.721 -1.211 RESID 33 (Y): N 120.400 120.400 120.952 -0.552 RESID 33 (Y): HA 4.250 4.250 4.480 -0.230 RESID 33 (Y): CA 61.800 61.800 60.776 1.024 RESID 33 (Y): CB 38.700 38.700 38.184 0.516 RESID 33 (Y): H 8.080 8.080 7.735 0.345 RESID 34 (A): N 122.300 122.300 120.913 1.387 RESID 34 (A): HA 3.780 3.780 3.808 -0.028 RESID 34 (A): CA 56.100 56.100 55.081 1.019 RESID 34 (A): CB 17.700 17.700 18.459 -0.759 RESID 34 (A): H 9.210 9.210 7.661 1.549 RESID 35 (N): N 117.700 117.700 117.452 0.248 RESID 35 (N): HA 4.460 4.460 4.443 0.017 RESID 35 (N): CA 57.000 57.000 56.053 0.947 RESID 35 (N): CB 39.000 39.000 37.907 1.093 RESID 35 (N): H 8.390 8.390 8.046 0.344 RESID 36 (D): N 121.100 121.100 121.195 -0.095 RESID 36 (D): HA 4.360 4.360 4.411 -0.051 RESID 36 (D): CA 56.700 56.700 56.943 -0.243 RESID 36 (D): CB 40.000 40.000 40.294 -0.294 RESID 36 (D): H 8.830 8.830 8.287 0.543 RESID 37 (N): N 115.200 115.200 115.275 -0.075 RESID 37 (N): HA 4.610 4.610 4.840 -0.230 RESID 37 (N): CA 53.700 53.700 52.491 1.209 RESID 37 (N): CB 40.000 40.000 38.509 1.491 RESID 37 (N): H 7.390 7.390 7.519 -0.129 RESID 38 (G): N 108.200 108.200 108.563 -0.363 RESID 38 (G): CA 46.400 46.400 46.106 0.294 RESID 38 (G): H 7.800 7.800 8.177 -0.377 RESID 39 (V): N 120.800 120.800 120.054 0.746 RESID 39 (V): HA 4.140 4.140 4.281 -0.141 RESID 39 (V): CA 61.700 61.700 62.160 -0.460 RESID 39 (V): CB 33.300 33.300 31.864 1.436 RESID 39 (V): H 8.120 8.120 7.965 0.155 RESID 40 (D): N 128.000 128.000 127.531 0.469 RESID 40 (D): HA 4.890 4.890 4.802 0.088 RESID 40 (D): CA 52.800 52.800 53.242 -0.442 RESID 40 (D): CB 43.100 43.100 43.654 -0.554 RESID 40 (D): H 8.770 8.770 8.404 0.366 RESID 41 (G): N 107.100 107.100 109.763 -2.663 RESID 41 (G): CA 45.400 45.400 44.796 0.604 RESID 41 (G): H 7.910 7.910 7.953 -0.043 RESID 42 (V): N 120.300 120.300 117.871 2.429 RESID 42 (V): HA 4.380 4.380 4.456 -0.076 RESID 42 (V): CA 62.100 62.100 60.373 1.727 RESID 42 (V): CB 33.400 33.400 32.795 0.605 RESID 42 (V): H 8.250 8.250 7.525 0.725 RESID 43 (W): N 130.700 130.700 128.340 2.360 RESID 43 (W): HA 5.360 5.360 5.034 0.326 RESID 43 (W): CA 57.600 57.600 56.355 1.245 RESID 43 (W): CB 30.200 30.200 29.817 0.384 RESID 43 (W): H 9.360 9.360 8.508 0.852 RESID 44 (T): N 114.500 114.500 118.192 -3.692 RESID 44 (T): HA 4.830 4.830 4.868 -0.038 RESID 44 (T): CA 60.300 60.300 61.419 -1.119 RESID 44 (T): CB 72.100 72.100 70.909 1.191 RESID 44 (T): H 9.400 9.400 8.417 0.983 RESID 45 (Y): N 120.100 120.100 123.010 -2.910 RESID 45 (Y): HA 4.970 4.970 4.883 0.087 RESID 45 (Y): CA 57.000 57.000 56.438 0.562 RESID 45 (Y): CB 41.600 41.600 39.854 1.746 RESID 45 (Y): H 8.580 8.580 8.277 0.303 RESID 46 (D): N 128.300 128.300 122.600 5.700 RESID 46 (D): HA 4.580 4.580 4.430 0.150 RESID 46 (D): CA 51.900 51.900 52.012 -0.112 RESID 46 (D): CB 43.100 43.100 43.758 -0.659 RESID 46 (D): H 7.580 7.580 8.384 -0.804 RESID 47 (D): N 124.800 124.800 125.115 -0.315 RESID 47 (D): HA 4.110 4.110 4.383 -0.273 RESID 47 (D): CA 56.500 56.500 56.476 0.024 RESID 47 (D): CB 42.100 42.100 41.199 0.901 RESID 47 (D): H 8.590 8.590 8.409 0.181 RESID 48 (A): N 119.700 119.700 120.796 -1.096 RESID 48 (A): HA 4.090 4.090 4.060 0.030 RESID 48 (A): CA 55.000 55.000 54.267 0.733 RESID 48 (A): CB 18.300 18.300 18.963 -0.663 RESID 48 (A): H 8.340 8.340 7.939 0.401 RESID 49 (T): N 103.200 103.200 110.496 -7.296 RESID 49 (T): HA 4.390 4.390 4.505 -0.115 RESID 49 (T): CA 60.200 60.200 60.350 -0.150 RESID 49 (T): CB 70.000 70.000 70.684 -0.684 RESID 49 (T): H 7.000 7.000 7.416 -0.416 RESID 50 (K): N 123.100 123.100 119.030 4.070 RESID 50 (K): HA 4.190 4.190 4.947 -0.757 RESID 50 (K): CA 56.600 56.600 56.147 0.453 RESID 50 (K): CB 28.600 28.600 33.433 -4.833 RESID 50 (K): H 7.860 7.860 8.441 -0.581 RESID 51 (T): N 111.200 111.200 117.755 -6.555 RESID 51 (T): HA 5.490 5.490 4.767 0.723 RESID 51 (T): CA 62.300 62.300 62.454 -0.154 RESID 51 (T): CB 72.100 72.100 70.593 1.507 RESID 51 (T): H 7.390 7.390 8.072 -0.682 RESID 52 (F): N 131.000 131.000 125.901 5.099 RESID 52 (F): HA 5.630 5.630 5.389 0.241 RESID 52 (F): CA 57.300 57.300 55.821 1.479 RESID 52 (F): CB 42.600 42.600 42.564 0.036 RESID 52 (F): H 10.390 10.390 9.062 1.328 RESID 53 (T): N 117.400 117.400 118.134 -0.734 RESID 53 (T): HA 5.270 5.270 5.239 0.031 RESID 53 (T): CA 61.200 61.200 61.472 -0.272 RESID 53 (T): CB 71.000 71.000 72.144 -1.144 RESID 53 (T): H 9.180 9.180 8.426 0.754 RESID 54 (V): N 123.000 123.000 125.140 -2.140 RESID 54 (V): HA 4.460 4.460 4.438 0.022 RESID 54 (V): CA 58.100 58.100 59.700 -1.601 RESID 54 (V): CB 32.300 32.300 34.265 -1.965 RESID 54 (V): H 8.280 8.280 8.298 -0.018 RESID 55 (T): N 123.900 123.900 124.606 -0.706 RESID 55 (T): HA 4.700 4.700 4.855 -0.155 RESID 55 (T): CA 61.200 61.200 60.730 0.470 RESID 55 (T): CB 70.700 70.700 70.177 0.523 RESID 55 (T): H 8.320 8.320 8.171 0.149 N HA C CA CB H RESID 3 (Y): 0.399 0.160 ----- 0.603 1.564 0.738 RESID 4 (K): 2.361 -0.206 ----- 0.771 -0.635 0.209 RESID 5 (L): 0.549 -0.069 ----- -0.898 -1.402 0.383 RESID 6 (V): -0.192 -0.552 ----- 0.709 -1.089 -0.116 RESID 7 (I): -1.114 -0.217 ----- 0.055 0.886 0.106 RESID 8 (N): 3.245 0.327 ----- -1.421 -1.009 0.873 RESID 9 (G): 1.212 ----- ----- 0.050 ----- 0.330 RESID 10 (K): 0.530 -0.240 ----- 0.149 -0.361 1.437 RESID 11 (T): -4.224 -0.115 ----- 0.229 0.155 0.640 RESID 12 (L): 1.118 -0.125 ----- 0.134 -0.716 -0.030 RESID 13 (K): -0.414 -0.506 ----- -0.680 -0.714 -0.214 RESID 14 (G): -0.951 ----- ----- -0.516 ----- 0.151 RESID 15 (E): -0.621 -0.099 ----- -0.397 0.173 -0.109 RESID 16 (T): 1.648 0.063 ----- -0.382 -0.470 0.554 RESID 17 (T): -1.805 0.067 ----- -0.654 0.863 -0.121 RESID 18 (T): 2.012 0.116 ----- 0.075 -0.912 0.608 RESID 19 (K): 2.459 0.211 ----- -0.175 -0.518 -0.324 RESID 20 (A): -2.046 0.062 ----- -0.423 2.431 0.592 RESID 21 (V): -3.547 0.025 ----- -0.617 0.639 0.021 RESID 22 (D): 0.038 0.015 ----- -0.965 0.572 -0.270 RESID 23 (A): -2.498 -0.173 ----- -0.254 -0.904 -0.305 RESID 24 (E): 0.823 -0.111 ----- 0.609 0.140 -0.208 RESID 25 (T): 1.459 -0.392 ----- 1.550 -0.851 0.572 RESID 26 (A): 1.997 -0.701 ----- 1.429 -0.609 -0.729 RESID 27 (E): -2.479 -1.146 ----- -0.081 -0.111 0.305 RESID 28 (K): -2.216 -0.152 ----- 0.028 0.289 -0.407 RESID 29 (A): 0.890 0.091 ----- 0.089 -0.452 -0.548 RESID 30 (F): 2.929 0.417 ----- -3.369 -1.132 0.905 RESID 31 (K): 2.633 0.144 ----- 0.003 -0.453 0.836 RESID 32 (Q): 0.110 0.029 ----- -0.599 -0.634 -1.211 RESID 33 (Y): -0.552 -0.230 ----- 1.024 0.516 0.345 RESID 34 (A): 1.387 -0.028 ----- 1.019 -0.759 1.549 RESID 35 (N): 0.248 0.017 ----- 0.947 1.093 0.344 RESID 36 (D): -0.095 -0.051 ----- -0.243 -0.294 0.543 RESID 37 (N): -0.075 -0.230 ----- 1.209 1.491 -0.129 RESID 38 (G): -0.363 ----- ----- 0.294 ----- -0.377 RESID 39 (V): 0.746 -0.141 ----- -0.460 1.436 0.155 RESID 40 (D): 0.469 0.088 ----- -0.442 -0.554 0.366 RESID 41 (G): -2.663 ----- ----- 0.604 ----- -0.043 RESID 42 (V): 2.429 -0.076 ----- 1.727 0.605 0.725 RESID 43 (W): 2.360 0.326 ----- 1.245 0.384 0.852 RESID 44 (T): -3.692 -0.038 ----- -1.119 1.191 0.983 RESID 45 (Y): -2.910 0.087 ----- 0.562 1.746 0.303 RESID 46 (D): 5.700 0.150 ----- -0.112 -0.659 -0.804 RESID 47 (D): -0.315 -0.273 ----- 0.024 0.901 0.181 RESID 48 (A): -1.096 0.030 ----- 0.733 -0.663 0.401 RESID 49 (T): -7.296 -0.115 ----- -0.150 -0.684 -0.416 RESID 50 (K): 4.070 -0.757 ----- 0.453 -4.833 -0.581 RESID 51 (T): -6.555 0.723 ----- -0.154 1.507 -0.682 RESID 52 (F): 5.099 0.241 ----- 1.479 0.036 1.328 RESID 53 (T): -0.734 0.031 ----- -0.272 -1.144 0.754 RESID 54 (V): -2.140 0.022 ----- -1.601 -1.965 -0.018 RESID 55 (T): -0.706 -0.155 ----- 0.470 0.523 0.149 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 53 Average Difference: 0.045 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 58 Average Difference: 0.054 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 54 Average Difference: -0.068 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 50 Average Difference: 0.101 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 54 Average Difference: -0.202 +/- 0.576 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.346 -0.296 RESID 2 (Q): CA 55.600 55.600 53.953 1.647 RESID 2 (Q): CB 30.700 30.700 30.331 0.369 RESID 2 (Q): H 8.410 8.410 8.032 0.378 RESID 3 (Y): N 124.000 124.000 123.026 0.974 RESID 3 (Y): HA 5.360 5.360 4.708 0.652 RESID 3 (Y): CA 57.100 57.100 57.054 0.046 RESID 3 (Y): CB 43.600 43.600 41.839 1.761 RESID 3 (Y): H 9.070 9.070 8.128 0.942 RESID 4 (K): N 122.500 122.500 122.869 -0.369 RESID 4 (K): HA 5.220 5.220 5.237 -0.017 RESID 4 (K): CA 55.000 55.000 54.471 0.529 RESID 4 (K): CB 36.000 36.000 35.867 0.133 RESID 4 (K): H 9.100 9.100 8.823 0.277 RESID 5 (L): N 126.400 126.400 126.731 -0.331 RESID 5 (L): HA 4.970 4.970 5.423 -0.453 RESID 5 (L): CA 52.800 52.800 52.839 -0.039 RESID 5 (L): CB 42.600 42.600 46.270 -3.671 RESID 5 (L): H 8.620 8.620 8.704 -0.084 RESID 6 (V): N 127.000 127.000 123.046 3.954 RESID 6 (V): HA 4.160 4.160 4.802 -0.642 RESID 6 (V): CA 62.300 62.300 60.673 1.627 RESID 6 (V): CB 32.700 32.700 35.761 -3.061 RESID 6 (V): H 9.190 9.190 8.815 0.375 RESID 7 (I): N 125.400 125.400 125.432 -0.032 RESID 7 (I): HA 4.090 4.090 4.332 -0.242 RESID 7 (I): CA 60.700 60.700 60.632 0.068 RESID 7 (I): CB 39.000 39.000 39.128 -0.128 RESID 7 (I): H 8.800 8.800 9.155 -0.355 RESID 8 (N): N 128.900 128.900 127.035 1.865 RESID 8 (N): HA 5.280 5.280 4.997 0.283 RESID 8 (N): CA 50.800 50.800 52.511 -1.711 RESID 8 (N): CB 38.100 38.100 38.599 -0.499 RESID 8 (N): H 8.990 8.990 8.867 0.123 RESID 9 (G): N 110.200 110.200 109.146 1.054 RESID 9 (G): CA 44.700 44.700 44.145 0.555 RESID 9 (G): H 7.920 7.920 7.856 0.064 RESID 10 (K): N 120.700 120.700 119.202 1.498 RESID 10 (K): HA 4.060 4.060 4.287 -0.227 RESID 10 (K): CA 59.200 59.200 58.133 1.067 RESID 10 (K): CB 32.900 32.900 32.690 0.210 RESID 10 (K): H 9.520 9.520 8.347 1.173 RESID 11 (T): N 108.900 108.900 113.074 -4.174 RESID 11 (T): HA 4.360 4.360 4.445 -0.085 RESID 11 (T): CA 62.000 62.000 62.023 -0.023 RESID 11 (T): CB 69.800 69.800 69.590 0.210 RESID 11 (T): H 8.790 8.790 7.997 0.793 RESID 12 (L): N 125.700 125.700 123.539 2.161 RESID 12 (L): HA 4.440 4.440 4.587 -0.147 RESID 12 (L): CA 55.000 55.000 54.987 0.013 RESID 12 (L): CB 43.300 43.300 43.916 -0.616 RESID 12 (L): H 7.580 7.580 7.647 -0.067 RESID 13 (K): N 123.500 123.500 124.190 -0.690 RESID 13 (K): HA 5.120 5.120 5.547 -0.427 RESID 13 (K): CA 53.900 53.900 54.572 -0.672 RESID 13 (K): CB 34.800 34.800 35.666 -0.866 RESID 13 (K): H 8.140 8.140 8.316 -0.176 RESID 14 (G): N 109.100 109.100 109.296 -0.196 RESID 14 (G): CA 45.200 45.200 45.620 -0.420 RESID 14 (G): H 8.340 8.340 7.986 0.354 RESID 15 (E): N 118.200 118.200 118.768 -0.568 RESID 15 (E): HA 5.600 5.600 5.471 0.129 RESID 15 (E): CA 54.500 54.500 54.976 -0.476 RESID 15 (E): CB 33.800 33.800 33.684 0.116 RESID 15 (E): H 8.390 8.390 8.460 -0.070 RESID 16 (T): N 115.600 115.600 115.095 0.505 RESID 16 (T): HA 4.730 4.730 4.730 0.000 RESID 16 (T): CA 60.600 60.600 60.422 0.178 RESID 16 (T): CB 69.500 69.500 69.732 -0.232 RESID 16 (T): H 8.820 8.820 8.501 0.319 RESID 17 (T): N 111.800 111.800 115.075 -3.275 RESID 17 (T): HA 5.790 5.790 5.785 0.005 RESID 17 (T): CA 59.800 59.800 59.866 -0.066 RESID 17 (T): CB 73.100 73.100 72.246 0.854 RESID 17 (T): H 8.140 8.140 8.217 -0.077 RESID 18 (T): N 115.100 115.100 114.213 0.887 RESID 18 (T): HA 4.640 4.640 4.506 0.134 RESID 18 (T): CA 61.900 61.900 61.155 0.745 RESID 18 (T): CB 70.000 70.000 69.628 0.372 RESID 18 (T): H 8.930 8.930 8.360 0.570 RESID 19 (K): N 124.300 124.300 120.565 3.735 RESID 19 (K): HA 5.330 5.330 5.375 -0.045 RESID 19 (K): CA 55.000 55.000 55.588 -0.588 RESID 19 (K): CB 33.800 33.800 34.169 -0.368 RESID 19 (K): H 7.950 7.950 8.282 -0.332 RESID 20 (A): N 124.600 124.600 126.882 -2.282 RESID 20 (A): HA 4.780 4.780 4.751 0.029 RESID 20 (A): CA 50.900 50.900 51.457 -0.557 RESID 20 (A): CB 23.800 23.800 21.739 2.061 RESID 20 (A): H 9.110 9.110 8.625 0.485 RESID 21 (V): N 115.300 115.300 115.651 -0.351 RESID 21 (V): HA 4.110 4.110 4.238 -0.128 RESID 21 (V): CA 63.300 63.300 63.023 0.277 RESID 21 (V): CB 32.200 32.200 31.703 0.496 RESID 21 (V): H 8.480 8.480 8.219 0.261 RESID 22 (D): N 115.200 115.200 117.899 -2.699 RESID 22 (D): HA 4.710 4.710 4.726 -0.016 RESID 22 (D): CA 52.400 52.400 53.444 -1.044 RESID 22 (D): CB 42.200 42.200 42.909 -0.709 RESID 22 (D): H 7.310 7.310 7.611 -0.301 RESID 23 (A): N 121.000 121.000 127.087 -6.087 RESID 23 (A): HA 3.340 3.340 3.625 -0.285 RESID 23 (A): CA 54.900 54.900 55.346 -0.446 RESID 23 (A): CB 17.500 17.500 18.428 -0.928 RESID 23 (A): H 8.370 8.370 8.606 -0.236 RESID 24 (E): N 118.900 118.900 116.943 1.957 RESID 24 (E): HA 3.860 3.860 3.823 0.037 RESID 24 (E): CA 59.700 59.700 59.005 0.695 RESID 24 (E): CB 29.100 29.100 28.790 0.310 RESID 24 (E): H 8.410 8.410 8.783 -0.373 RESID 25 (T): N 117.400 117.400 115.993 1.407 RESID 25 (T): HA 3.670 3.670 3.991 -0.321 RESID 25 (T): CA 66.800 66.800 65.786 1.014 RESID 25 (T): CB 68.000 68.000 68.688 -0.688 RESID 25 (T): H 8.380 8.380 7.558 0.822 RESID 26 (A): N 125.100 125.100 123.195 1.905 RESID 26 (A): HA 3.190 3.190 3.913 -0.723 RESID 26 (A): CA 55.000 55.000 54.253 0.747 RESID 26 (A): CB 17.300 17.300 17.798 -0.498 RESID 26 (A): H 7.220 7.220 7.869 -0.649 RESID 27 (E): N 117.400 117.400 119.142 -1.742 RESID 27 (E): HA 2.590 2.590 3.819 -1.229 RESID 27 (E): CA 59.700 59.700 60.154 -0.454 RESID 27 (E): CB 29.200 29.200 29.111 0.089 RESID 27 (E): H 8.370 8.370 7.742 0.628 RESID 28 (K): N 116.300 116.300 118.619 -2.319 RESID 28 (K): HA 3.670 3.670 3.870 -0.200 RESID 28 (K): CA 59.600 59.600 59.408 0.192 RESID 28 (K): CB 32.200 32.200 31.894 0.306 RESID 28 (K): H 7.170 7.170 7.900 -0.730 RESID 29 (A): N 122.000 122.000 122.064 -0.064 RESID 29 (A): HA 4.090 4.090 4.046 0.044 RESID 29 (A): CA 54.700 54.700 54.819 -0.119 RESID 29 (A): CB 17.500 17.500 18.260 -0.760 RESID 29 (A): H 7.200 7.200 7.438 -0.238 RESID 30 (F): N 119.600 119.600 117.840 1.760 RESID 30 (F): HA 4.780 4.780 4.347 0.433 RESID 30 (F): CA 56.600 56.600 60.699 -4.099 RESID 30 (F): CB 37.400 37.400 38.914 -1.514 RESID 30 (F): H 8.610 8.610 8.263 0.347 RESID 31 (K): N 122.800 122.800 119.037 3.763 RESID 31 (K): HA 4.090 4.090 3.786 0.304 RESID 31 (K): CA 59.700 59.700 59.074 0.626 RESID 31 (K): CB 31.600 31.600 32.026 -0.426 RESID 31 (K): H 9.030 9.030 8.299 0.731 RESID 32 (Q): N 119.600 119.600 119.938 -0.338 RESID 32 (Q): HA 4.030 4.030 3.957 0.073 RESID 32 (Q): CA 58.700 58.700 59.328 -0.628 RESID 32 (Q): CB 28.100 28.100 28.517 -0.417 RESID 32 (Q): H 7.510 7.510 8.560 -1.050 RESID 33 (Y): N 120.400 120.400 119.807 0.593 RESID 33 (Y): HA 4.250 4.250 4.573 -0.323 RESID 33 (Y): CA 61.800 61.800 60.542 1.258 RESID 33 (Y): CB 38.700 38.700 38.356 0.344 RESID 33 (Y): H 8.080 8.080 7.799 0.281 RESID 34 (A): N 122.300 122.300 120.682 1.618 RESID 34 (A): HA 3.780 3.780 4.047 -0.267 RESID 34 (A): CA 56.100 56.100 55.316 0.784 RESID 34 (A): CB 17.700 17.700 18.534 -0.834 RESID 34 (A): H 9.210 9.210 7.674 1.536 RESID 35 (N): N 117.700 117.700 117.489 0.211 RESID 35 (N): HA 4.460 4.460 4.509 -0.049 RESID 35 (N): CA 57.000 57.000 55.674 1.326 RESID 35 (N): CB 39.000 39.000 37.956 1.044 RESID 35 (N): H 8.390 8.390 7.955 0.435 RESID 36 (D): N 121.100 121.100 121.087 0.013 RESID 36 (D): HA 4.360 4.360 4.383 -0.023 RESID 36 (D): CA 56.700 56.700 56.858 -0.158 RESID 36 (D): CB 40.000 40.000 40.219 -0.219 RESID 36 (D): H 8.830 8.830 7.950 0.880 RESID 37 (N): N 115.200 115.200 115.186 0.014 RESID 37 (N): HA 4.610 4.610 4.859 -0.249 RESID 37 (N): CA 53.700 53.700 52.444 1.256 RESID 37 (N): CB 40.000 40.000 38.606 1.394 RESID 37 (N): H 7.390 7.390 7.372 0.018 RESID 38 (G): N 108.200 108.200 108.761 -0.561 RESID 38 (G): CA 46.400 46.400 46.221 0.179 RESID 38 (G): H 7.800 7.800 8.193 -0.393 RESID 39 (V): N 120.800 120.800 120.160 0.640 RESID 39 (V): HA 4.140 4.140 4.034 0.106 RESID 39 (V): CA 61.700 61.700 62.046 -0.346 RESID 39 (V): CB 33.300 33.300 31.495 1.805 RESID 39 (V): H 8.120 8.120 8.143 -0.023 RESID 40 (D): N 128.000 128.000 127.520 0.480 RESID 40 (D): HA 4.890 4.890 4.872 0.018 RESID 40 (D): CA 52.800 52.800 53.065 -0.265 RESID 40 (D): CB 43.100 43.100 43.882 -0.782 RESID 40 (D): H 8.770 8.770 8.294 0.476 RESID 41 (G): N 107.100 107.100 109.807 -2.707 RESID 41 (G): CA 45.400 45.400 45.003 0.397 RESID 41 (G): H 7.910 7.910 8.080 -0.170 RESID 42 (V): N 120.300 120.300 121.953 -1.653 RESID 42 (V): HA 4.380 4.380 4.364 0.016 RESID 42 (V): CA 62.100 62.100 60.596 1.504 RESID 42 (V): CB 33.400 33.400 32.873 0.527 RESID 42 (V): H 8.250 8.250 7.670 0.580 RESID 43 (W): N 130.700 130.700 129.582 1.118 RESID 43 (W): HA 5.360 5.360 4.891 0.469 RESID 43 (W): CA 57.600 57.600 56.527 1.073 RESID 43 (W): CB 30.200 30.200 30.463 -0.263 RESID 43 (W): H 9.360 9.360 8.588 0.772 RESID 44 (T): N 114.500 114.500 119.393 -4.893 RESID 44 (T): HA 4.830 4.830 4.732 0.098 RESID 44 (T): CA 60.300 60.300 61.793 -1.493 RESID 44 (T): CB 72.100 72.100 70.246 1.854 RESID 44 (T): H 9.400 9.400 8.693 0.707 RESID 45 (Y): N 120.100 120.100 125.660 -5.560 RESID 45 (Y): HA 4.970 4.970 4.984 -0.014 RESID 45 (Y): CA 57.000 57.000 57.308 -0.308 RESID 45 (Y): CB 41.600 41.600 40.273 1.327 RESID 45 (Y): H 8.580 8.580 8.409 0.171 RESID 46 (D): N 128.300 128.300 123.788 4.512 RESID 46 (D): HA 4.580 4.580 4.502 0.078 RESID 46 (D): CA 51.900 51.900 51.977 -0.077 RESID 46 (D): CB 43.100 43.100 44.748 -1.648 RESID 46 (D): H 7.580 7.580 8.614 -1.034 RESID 47 (D): N 124.800 124.800 123.666 1.134 RESID 47 (D): HA 4.110 4.110 4.537 -0.427 RESID 47 (D): CA 56.500 56.500 56.549 -0.049 RESID 47 (D): CB 42.100 42.100 41.045 1.055 RESID 47 (D): H 8.590 8.590 8.448 0.142 RESID 48 (A): N 119.700 119.700 122.484 -2.784 RESID 48 (A): HA 4.090 4.090 4.164 -0.074 RESID 48 (A): CA 55.000 55.000 53.758 1.242 RESID 48 (A): CB 18.300 18.300 18.886 -0.586 RESID 48 (A): H 8.340 8.340 8.258 0.082 RESID 49 (T): N 103.200 103.200 111.783 -8.583 RESID 49 (T): HA 4.390 4.390 4.435 -0.045 RESID 49 (T): CA 60.200 60.200 60.984 -0.784 RESID 49 (T): CB 70.000 70.000 69.769 0.231 RESID 49 (T): H 7.000 7.000 7.957 -0.957 RESID 50 (K): N 123.100 123.100 122.178 0.922 RESID 50 (K): HA 4.190 4.190 4.838 -0.648 RESID 50 (K): CA 56.600 56.600 55.617 0.983 RESID 50 (K): CB 28.600 28.600 32.861 -4.261 RESID 50 (K): H 7.860 7.860 8.401 -0.541 RESID 51 (T): N 111.200 111.200 116.915 -5.715 RESID 51 (T): HA 5.490 5.490 4.852 0.638 RESID 51 (T): CA 62.300 62.300 61.640 0.660 RESID 51 (T): CB 72.100 72.100 69.276 2.824 RESID 51 (T): H 7.390 7.390 7.439 -0.049 RESID 52 (F): N 131.000 131.000 127.099 3.901 RESID 52 (F): HA 5.630 5.630 5.104 0.526 RESID 52 (F): CA 57.300 57.300 54.753 2.547 RESID 52 (F): CB 42.600 42.600 40.467 2.133 RESID 52 (F): H 10.390 10.390 8.003 2.387 RESID 53 (T): N 117.400 117.400 115.753 1.647 RESID 53 (T): HA 5.270 5.270 4.944 0.326 RESID 53 (T): CA 61.200 61.200 61.846 -0.646 RESID 53 (T): CB 71.000 71.000 71.896 -0.896 RESID 53 (T): H 9.180 9.180 8.484 0.696 RESID 54 (V): N 123.000 123.000 126.056 -3.056 RESID 54 (V): HA 4.460 4.460 4.685 -0.225 RESID 54 (V): CA 58.100 58.100 58.759 -0.659 RESID 54 (V): CB 32.300 32.300 34.040 -1.740 RESID 54 (V): H 8.280 8.280 8.712 -0.432 RESID 55 (T): N 123.900 123.900 125.109 -1.209 RESID 55 (T): HA 4.700 4.700 4.818 -0.118 RESID 55 (T): CA 61.200 61.200 61.236 -0.036 RESID 55 (T): CB 70.700 70.700 69.438 1.262 RESID 55 (T): H 8.320 8.320 8.146 0.174 N HA C CA CB H RESID 3 (Y): 0.974 0.652 ----- 0.046 1.761 0.942 RESID 4 (K): -0.369 -0.017 ----- 0.529 0.133 0.277 RESID 5 (L): -0.331 -0.453 ----- -0.039 -3.671 -0.084 RESID 6 (V): 3.954 -0.642 ----- 1.627 -3.061 0.375 RESID 7 (I): -0.032 -0.242 ----- 0.068 -0.128 -0.355 RESID 8 (N): 1.865 0.283 ----- -1.711 -0.499 0.123 RESID 9 (G): 1.054 ----- ----- 0.555 ----- 0.064 RESID 10 (K): 1.498 -0.227 ----- 1.067 0.210 1.173 RESID 11 (T): -4.174 -0.085 ----- -0.023 0.210 0.793 RESID 12 (L): 2.161 -0.147 ----- 0.013 -0.616 -0.067 RESID 13 (K): -0.690 -0.427 ----- -0.672 -0.866 -0.176 RESID 14 (G): -0.196 ----- ----- -0.420 ----- 0.354 RESID 15 (E): -0.568 0.129 ----- -0.476 0.116 -0.070 RESID 16 (T): 0.505 0.000 ----- 0.178 -0.232 0.319 RESID 17 (T): -3.275 0.005 ----- -0.066 0.854 -0.077 RESID 18 (T): 0.887 0.134 ----- 0.745 0.372 0.570 RESID 19 (K): 3.735 -0.045 ----- -0.588 -0.368 -0.332 RESID 20 (A): -2.282 0.029 ----- -0.557 2.061 0.485 RESID 21 (V): -0.351 -0.128 ----- 0.277 0.496 0.261 RESID 22 (D): -2.699 -0.016 ----- -1.044 -0.709 -0.301 RESID 23 (A): -6.087 -0.285 ----- -0.446 -0.928 -0.236 RESID 24 (E): 1.957 0.037 ----- 0.695 0.310 -0.373 RESID 25 (T): 1.407 -0.321 ----- 1.014 -0.688 0.822 RESID 26 (A): 1.905 -0.723 ----- 0.747 -0.498 -0.649 RESID 27 (E): -1.742 -1.229 ----- -0.454 0.089 0.628 RESID 28 (K): -2.319 -0.200 ----- 0.192 0.306 -0.730 RESID 29 (A): -0.064 0.044 ----- -0.119 -0.760 -0.238 RESID 30 (F): 1.760 0.433 ----- -4.099 -1.514 0.347 RESID 31 (K): 3.763 0.304 ----- 0.626 -0.426 0.731 RESID 32 (Q): -0.338 0.073 ----- -0.628 -0.417 -1.050 RESID 33 (Y): 0.593 -0.323 ----- 1.258 0.344 0.281 RESID 34 (A): 1.618 -0.267 ----- 0.784 -0.834 1.536 RESID 35 (N): 0.211 -0.049 ----- 1.326 1.044 0.435 RESID 36 (D): 0.013 -0.023 ----- -0.158 -0.219 0.880 RESID 37 (N): 0.014 -0.249 ----- 1.256 1.394 0.018 RESID 38 (G): -0.561 ----- ----- 0.179 ----- -0.393 RESID 39 (V): 0.640 0.106 ----- -0.346 1.805 -0.023 RESID 40 (D): 0.480 0.018 ----- -0.265 -0.782 0.476 RESID 41 (G): -2.707 ----- ----- 0.397 ----- -0.170 RESID 42 (V): -1.653 0.016 ----- 1.504 0.527 0.580 RESID 43 (W): 1.118 0.469 ----- 1.073 -0.263 0.772 RESID 44 (T): -4.893 0.098 ----- -1.493 1.854 0.707 RESID 45 (Y): -5.560 -0.014 ----- -0.308 1.327 0.171 RESID 46 (D): 4.512 0.078 ----- -0.077 -1.648 -1.034 RESID 47 (D): 1.134 -0.427 ----- -0.049 1.055 0.142 RESID 48 (A): -2.784 -0.074 ----- 1.242 -0.586 0.082 RESID 49 (T): -8.583 -0.045 ----- -0.784 0.231 -0.957 RESID 50 (K): 0.922 -0.648 ----- 0.983 -4.261 -0.541 RESID 51 (T): -5.715 0.638 ----- 0.660 2.824 -0.049 RESID 52 (F): 3.901 0.526 ----- 2.547 2.133 2.387 RESID 53 (T): 1.647 0.326 ----- -0.646 -0.896 0.696 RESID 54 (V): -3.056 -0.225 ----- -0.659 -1.740 -0.432 RESID 55 (T): -1.209 -0.118 ----- -0.036 1.262 0.174 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 53 Average Difference: 0.340 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 58 Average Difference: 0.041 +/- 0.346 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: 1.018 ppm Count: 54 Average Difference: -0.131 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 50 Average Difference: 0.070 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 54 Average Difference: -0.179 +/- 0.626 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.972 0.078 RESID 2 (Q): CA 55.600 55.600 54.192 1.408 RESID 2 (Q): CB 30.700 30.700 29.871 0.829 RESID 2 (Q): H 8.410 8.410 8.033 0.377 RESID 3 (Y): N 124.000 124.000 123.347 0.653 RESID 3 (Y): HA 5.360 5.360 4.958 0.402 RESID 3 (Y): CA 57.100 57.100 57.121 -0.021 RESID 3 (Y): CB 43.600 43.600 41.067 2.533 RESID 3 (Y): H 9.070 9.070 8.319 0.751 RESID 4 (K): N 122.500 122.500 122.859 -0.359 RESID 4 (K): HA 5.220 5.220 4.743 0.477 RESID 4 (K): CA 55.000 55.000 54.771 0.229 RESID 4 (K): CB 36.000 36.000 32.932 3.068 RESID 4 (K): H 9.100 9.100 9.229 -0.129 RESID 5 (L): N 126.400 126.400 129.974 -3.574 RESID 5 (L): HA 4.970 4.970 5.172 -0.202 RESID 5 (L): CA 52.800 52.800 53.861 -1.061 RESID 5 (L): CB 42.600 42.600 44.473 -1.873 RESID 5 (L): H 8.620 8.620 8.033 0.587 RESID 6 (V): N 127.000 127.000 126.941 0.059 RESID 6 (V): HA 4.160 4.160 4.367 -0.207 RESID 6 (V): CA 62.300 62.300 60.467 1.833 RESID 6 (V): CB 32.700 32.700 34.619 -1.919 RESID 6 (V): H 9.190 9.190 9.177 0.013 RESID 7 (I): N 125.400 125.400 125.973 -0.573 RESID 7 (I): HA 4.090 4.090 4.291 -0.201 RESID 7 (I): CA 60.700 60.700 60.946 -0.246 RESID 7 (I): CB 39.000 39.000 38.691 0.309 RESID 7 (I): H 8.800 8.800 9.166 -0.366 RESID 8 (N): N 128.900 128.900 126.958 1.942 RESID 8 (N): HA 5.280 5.280 5.111 0.169 RESID 8 (N): CA 50.800 50.800 52.209 -1.409 RESID 8 (N): CB 38.100 38.100 38.630 -0.530 RESID 8 (N): H 8.990 8.990 8.431 0.559 RESID 9 (G): N 110.200 110.200 109.447 0.753 RESID 9 (G): CA 44.700 44.700 43.976 0.724 RESID 9 (G): H 7.920 7.920 8.488 -0.568 RESID 10 (K): N 120.700 120.700 119.993 0.707 RESID 10 (K): HA 4.060 4.060 4.136 -0.076 RESID 10 (K): CA 59.200 59.200 58.953 0.247 RESID 10 (K): CB 32.900 32.900 32.693 0.207 RESID 10 (K): H 9.520 9.520 8.494 1.026 RESID 11 (T): N 108.900 108.900 111.296 -2.396 RESID 11 (T): HA 4.360 4.360 4.439 -0.079 RESID 11 (T): CA 62.000 62.000 61.905 0.095 RESID 11 (T): CB 69.800 69.800 69.446 0.354 RESID 11 (T): H 8.790 8.790 8.238 0.552 RESID 12 (L): N 125.700 125.700 124.156 1.544 RESID 12 (L): HA 4.440 4.440 4.662 -0.222 RESID 12 (L): CA 55.000 55.000 54.579 0.421 RESID 12 (L): CB 43.300 43.300 43.662 -0.362 RESID 12 (L): H 7.580 7.580 7.429 0.151 RESID 13 (K): N 123.500 123.500 125.772 -2.272 RESID 13 (K): HA 5.120 5.120 5.432 -0.312 RESID 13 (K): CA 53.900 53.900 55.150 -1.250 RESID 13 (K): CB 34.800 34.800 35.144 -0.344 RESID 13 (K): H 8.140 8.140 8.494 -0.354 RESID 14 (G): N 109.100 109.100 110.751 -1.651 RESID 14 (G): CA 45.200 45.200 45.582 -0.382 RESID 14 (G): H 8.340 8.340 8.717 -0.377 RESID 15 (E): N 118.200 118.200 118.565 -0.365 RESID 15 (E): HA 5.600 5.600 5.166 0.434 RESID 15 (E): CA 54.500 54.500 55.685 -1.185 RESID 15 (E): CB 33.800 33.800 33.489 0.311 RESID 15 (E): H 8.390 8.390 8.483 -0.093 RESID 16 (T): N 115.600 115.600 113.890 1.710 RESID 16 (T): HA 4.730 4.730 4.709 0.021 RESID 16 (T): CA 60.600 60.600 62.070 -1.470 RESID 16 (T): CB 69.500 69.500 70.112 -0.612 RESID 16 (T): H 8.820 8.820 8.501 0.319 RESID 17 (T): N 111.800 111.800 113.868 -2.068 RESID 17 (T): HA 5.790 5.790 5.180 0.610 RESID 17 (T): CA 59.800 59.800 60.805 -1.005 RESID 17 (T): CB 73.100 73.100 72.004 1.097 RESID 17 (T): H 8.140 8.140 8.277 -0.137 RESID 18 (T): N 115.100 115.100 113.599 1.501 RESID 18 (T): HA 4.640 4.640 4.566 0.074 RESID 18 (T): CA 61.900 61.900 61.479 0.421 RESID 18 (T): CB 70.000 70.000 69.083 0.917 RESID 18 (T): H 8.930 8.930 8.608 0.322 RESID 19 (K): N 124.300 124.300 120.241 4.059 RESID 19 (K): HA 5.330 5.330 5.140 0.190 RESID 19 (K): CA 55.000 55.000 55.876 -0.876 RESID 19 (K): CB 33.800 33.800 34.097 -0.297 RESID 19 (K): H 7.950 7.950 8.221 -0.271 RESID 20 (A): N 124.600 124.600 127.699 -3.099 RESID 20 (A): HA 4.780 4.780 4.699 0.081 RESID 20 (A): CA 50.900 50.900 51.494 -0.594 RESID 20 (A): CB 23.800 23.800 21.382 2.418 RESID 20 (A): H 9.110 9.110 8.659 0.451 RESID 21 (V): N 115.300 115.300 119.532 -4.232 RESID 21 (V): HA 4.110 4.110 4.148 -0.038 RESID 21 (V): CA 63.300 63.300 63.299 0.001 RESID 21 (V): CB 32.200 32.200 31.537 0.663 RESID 21 (V): H 8.480 8.480 8.220 0.260 RESID 22 (D): N 115.200 115.200 117.432 -2.232 RESID 22 (D): HA 4.710 4.710 4.695 0.015 RESID 22 (D): CA 52.400 52.400 53.655 -1.255 RESID 22 (D): CB 42.200 42.200 42.788 -0.588 RESID 22 (D): H 7.310 7.310 7.469 -0.159 RESID 23 (A): N 121.000 121.000 126.885 -5.885 RESID 23 (A): HA 3.340 3.340 3.631 -0.291 RESID 23 (A): CA 54.900 54.900 55.108 -0.208 RESID 23 (A): CB 17.500 17.500 18.838 -1.338 RESID 23 (A): H 8.370 8.370 8.687 -0.317 RESID 24 (E): N 118.900 118.900 118.207 0.693 RESID 24 (E): HA 3.860 3.860 3.864 -0.004 RESID 24 (E): CA 59.700 59.700 59.506 0.194 RESID 24 (E): CB 29.100 29.100 28.660 0.440 RESID 24 (E): H 8.410 8.410 8.746 -0.336 RESID 25 (T): N 117.400 117.400 114.294 3.106 RESID 25 (T): HA 3.670 3.670 3.999 -0.329 RESID 25 (T): CA 66.800 66.800 64.910 1.889 RESID 25 (T): CB 68.000 68.000 68.442 -0.442 RESID 25 (T): H 8.380 8.380 8.074 0.306 RESID 26 (A): N 125.100 125.100 121.812 3.288 RESID 26 (A): HA 3.190 3.190 3.868 -0.678 RESID 26 (A): CA 55.000 55.000 53.812 1.188 RESID 26 (A): CB 17.300 17.300 17.861 -0.561 RESID 26 (A): H 7.220 7.220 7.618 -0.398 RESID 27 (E): N 117.400 117.400 119.795 -2.395 RESID 27 (E): HA 2.590 2.590 3.746 -1.156 RESID 27 (E): CA 59.700 59.700 59.730 -0.030 RESID 27 (E): CB 29.200 29.200 29.186 0.014 RESID 27 (E): H 8.370 8.370 7.858 0.512 RESID 28 (K): N 116.300 116.300 118.772 -2.472 RESID 28 (K): HA 3.670 3.670 3.806 -0.136 RESID 28 (K): CA 59.600 59.600 59.748 -0.148 RESID 28 (K): CB 32.200 32.200 32.025 0.175 RESID 28 (K): H 7.170 7.170 7.434 -0.264 RESID 29 (A): N 122.000 122.000 121.771 0.229 RESID 29 (A): HA 4.090 4.090 3.976 0.114 RESID 29 (A): CA 54.700 54.700 54.707 -0.007 RESID 29 (A): CB 17.500 17.500 18.135 -0.635 RESID 29 (A): H 7.200 7.200 7.609 -0.409 RESID 30 (F): N 119.600 119.600 117.155 2.445 RESID 30 (F): HA 4.780 4.780 4.290 0.490 RESID 30 (F): CA 56.600 56.600 60.059 -3.459 RESID 30 (F): CB 37.400 37.400 38.515 -1.115 RESID 30 (F): H 8.610 8.610 7.868 0.742 RESID 31 (K): N 122.800 122.800 119.356 3.444 RESID 31 (K): HA 4.090 4.090 3.893 0.197 RESID 31 (K): CA 59.700 59.700 59.255 0.445 RESID 31 (K): CB 31.600 31.600 32.064 -0.464 RESID 31 (K): H 9.030 9.030 8.252 0.778 RESID 32 (Q): N 119.600 119.600 119.838 -0.238 RESID 32 (Q): HA 4.030 4.030 3.972 0.058 RESID 32 (Q): CA 58.700 58.700 59.375 -0.675 RESID 32 (Q): CB 28.100 28.100 28.434 -0.334 RESID 32 (Q): H 7.510 7.510 8.605 -1.095 RESID 33 (Y): N 120.400 120.400 119.894 0.506 RESID 33 (Y): HA 4.250 4.250 4.537 -0.287 RESID 33 (Y): CA 61.800 61.800 60.892 0.908 RESID 33 (Y): CB 38.700 38.700 38.313 0.387 RESID 33 (Y): H 8.080 8.080 7.787 0.293 RESID 34 (A): N 122.300 122.300 121.418 0.882 RESID 34 (A): HA 3.780 3.780 4.048 -0.268 RESID 34 (A): CA 56.100 56.100 55.338 0.762 RESID 34 (A): CB 17.700 17.700 18.502 -0.802 RESID 34 (A): H 9.210 9.210 7.684 1.526 RESID 35 (N): N 117.700 117.700 117.400 0.300 RESID 35 (N): HA 4.460 4.460 4.489 -0.029 RESID 35 (N): CA 57.000 57.000 55.698 1.302 RESID 35 (N): CB 39.000 39.000 37.991 1.009 RESID 35 (N): H 8.390 8.390 8.000 0.390 RESID 36 (D): N 121.100 121.100 121.217 -0.117 RESID 36 (D): HA 4.360 4.360 4.379 -0.019 RESID 36 (D): CA 56.700 56.700 56.883 -0.183 RESID 36 (D): CB 40.000 40.000 40.180 -0.180 RESID 36 (D): H 8.830 8.830 8.220 0.610 RESID 37 (N): N 115.200 115.200 115.110 0.090 RESID 37 (N): HA 4.610 4.610 4.838 -0.228 RESID 37 (N): CA 53.700 53.700 52.451 1.249 RESID 37 (N): CB 40.000 40.000 38.633 1.367 RESID 37 (N): H 7.390 7.390 7.428 -0.038 RESID 38 (G): N 108.200 108.200 108.691 -0.491 RESID 38 (G): CA 46.400 46.400 46.158 0.242 RESID 38 (G): H 7.800 7.800 8.165 -0.365 RESID 39 (V): N 120.800 120.800 120.409 0.391 RESID 39 (V): HA 4.140 4.140 4.142 -0.002 RESID 39 (V): CA 61.700 61.700 61.810 -0.110 RESID 39 (V): CB 33.300 33.300 32.728 0.572 RESID 39 (V): H 8.120 8.120 8.083 0.037 RESID 40 (D): N 128.000 128.000 128.124 -0.124 RESID 40 (D): HA 4.890 4.890 4.866 0.024 RESID 40 (D): CA 52.800 52.800 52.908 -0.108 RESID 40 (D): CB 43.100 43.100 43.453 -0.353 RESID 40 (D): H 8.770 8.770 8.588 0.182 RESID 41 (G): N 107.100 107.100 109.536 -2.436 RESID 41 (G): CA 45.400 45.400 44.739 0.661 RESID 41 (G): H 7.910 7.910 8.038 -0.128 RESID 42 (V): N 120.300 120.300 117.816 2.484 RESID 42 (V): HA 4.380 4.380 4.569 -0.189 RESID 42 (V): CA 62.100 62.100 60.934 1.166 RESID 42 (V): CB 33.400 33.400 33.371 0.029 RESID 42 (V): H 8.250 8.250 7.516 0.734 RESID 43 (W): N 130.700 130.700 127.003 3.697 RESID 43 (W): HA 5.360 5.360 5.325 0.035 RESID 43 (W): CA 57.600 57.600 56.202 1.398 RESID 43 (W): CB 30.200 30.200 30.736 -0.536 RESID 43 (W): H 9.360 9.360 8.628 0.732 RESID 44 (T): N 114.500 114.500 118.079 -3.579 RESID 44 (T): HA 4.830 4.830 4.750 0.080 RESID 44 (T): CA 60.300 60.300 61.484 -1.184 RESID 44 (T): CB 72.100 72.100 70.249 1.851 RESID 44 (T): H 9.400 9.400 8.567 0.833 RESID 45 (Y): N 120.100 120.100 125.258 -5.158 RESID 45 (Y): HA 4.970 4.970 4.946 0.024 RESID 45 (Y): CA 57.000 57.000 55.403 1.597 RESID 45 (Y): CB 41.600 41.600 40.084 1.516 RESID 45 (Y): H 8.580 8.580 8.284 0.296 RESID 46 (D): N 128.300 128.300 123.723 4.577 RESID 46 (D): HA 4.580 4.580 4.394 0.186 RESID 46 (D): CA 51.900 51.900 51.964 -0.064 RESID 46 (D): CB 43.100 43.100 43.520 -0.420 RESID 46 (D): H 7.580 7.580 8.391 -0.811 RESID 47 (D): N 124.800 124.800 125.954 -1.154 RESID 47 (D): HA 4.110 4.110 4.310 -0.200 RESID 47 (D): CA 56.500 56.500 56.475 0.025 RESID 47 (D): CB 42.100 42.100 41.139 0.961 RESID 47 (D): H 8.590 8.590 8.483 0.107 RESID 48 (A): N 119.700 119.700 120.507 -0.807 RESID 48 (A): HA 4.090 4.090 4.055 0.035 RESID 48 (A): CA 55.000 55.000 54.102 0.898 RESID 48 (A): CB 18.300 18.300 19.102 -0.802 RESID 48 (A): H 8.340 8.340 7.901 0.439 RESID 49 (T): N 103.200 103.200 110.019 -6.819 RESID 49 (T): HA 4.390 4.390 4.462 -0.072 RESID 49 (T): CA 60.200 60.200 60.633 -0.433 RESID 49 (T): CB 70.000 70.000 70.193 -0.193 RESID 49 (T): H 7.000 7.000 7.415 -0.415 RESID 50 (K): N 123.100 123.100 118.990 4.110 RESID 50 (K): HA 4.190 4.190 4.949 -0.759 RESID 50 (K): CA 56.600 56.600 55.831 0.769 RESID 50 (K): CB 28.600 28.600 33.253 -4.653 RESID 50 (K): H 7.860 7.860 8.403 -0.543 RESID 51 (T): N 111.200 111.200 117.451 -6.251 RESID 51 (T): HA 5.490 5.490 5.313 0.177 RESID 51 (T): CA 62.300 62.300 62.314 -0.014 RESID 51 (T): CB 72.100 72.100 70.393 1.707 RESID 51 (T): H 7.390 7.390 7.959 -0.569 RESID 52 (F): N 131.000 131.000 125.821 5.179 RESID 52 (F): HA 5.630 5.630 5.131 0.499 RESID 52 (F): CA 57.300 57.300 56.080 1.220 RESID 52 (F): CB 42.600 42.600 42.649 -0.049 RESID 52 (F): H 10.390 10.390 9.372 1.018 RESID 53 (T): N 117.400 117.400 119.196 -1.796 RESID 53 (T): HA 5.270 5.270 4.893 0.377 RESID 53 (T): CA 61.200 61.200 61.778 -0.578 RESID 53 (T): CB 71.000 71.000 71.519 -0.519 RESID 53 (T): H 9.180 9.180 8.428 0.752 RESID 54 (V): N 123.000 123.000 125.909 -2.909 RESID 54 (V): HA 4.460 4.460 4.503 -0.043 RESID 54 (V): CA 58.100 58.100 59.626 -1.526 RESID 54 (V): CB 32.300 32.300 34.045 -1.745 RESID 54 (V): H 8.280 8.280 8.001 0.279 RESID 55 (T): N 123.900 123.900 125.246 -1.346 RESID 55 (T): HA 4.700 4.700 5.121 -0.421 RESID 55 (T): CA 61.200 61.200 61.330 -0.130 RESID 55 (T): CB 70.700 70.700 70.818 -0.118 RESID 55 (T): H 8.320 8.320 8.024 0.296 N HA C CA CB H RESID 3 (Y): 0.653 0.402 ----- -0.021 2.533 0.751 RESID 4 (K): -0.359 0.477 ----- 0.229 3.068 -0.129 RESID 5 (L): -3.574 -0.202 ----- -1.061 -1.873 0.587 RESID 6 (V): 0.059 -0.207 ----- 1.833 -1.919 0.013 RESID 7 (I): -0.573 -0.201 ----- -0.246 0.309 -0.366 RESID 8 (N): 1.942 0.169 ----- -1.409 -0.530 0.559 RESID 9 (G): 0.753 ----- ----- 0.724 ----- -0.568 RESID 10 (K): 0.707 -0.076 ----- 0.247 0.207 1.026 RESID 11 (T): -2.396 -0.079 ----- 0.095 0.354 0.552 RESID 12 (L): 1.544 -0.222 ----- 0.421 -0.362 0.151 RESID 13 (K): -2.272 -0.312 ----- -1.250 -0.344 -0.354 RESID 14 (G): -1.651 ----- ----- -0.382 ----- -0.377 RESID 15 (E): -0.365 0.434 ----- -1.185 0.311 -0.093 RESID 16 (T): 1.710 0.021 ----- -1.470 -0.612 0.319 RESID 17 (T): -2.068 0.610 ----- -1.005 1.097 -0.137 RESID 18 (T): 1.501 0.074 ----- 0.421 0.917 0.322 RESID 19 (K): 4.059 0.190 ----- -0.876 -0.297 -0.271 RESID 20 (A): -3.099 0.081 ----- -0.594 2.418 0.451 RESID 21 (V): -4.232 -0.038 ----- 0.001 0.663 0.260 RESID 22 (D): -2.232 0.015 ----- -1.255 -0.588 -0.159 RESID 23 (A): -5.885 -0.291 ----- -0.208 -1.338 -0.317 RESID 24 (E): 0.693 -0.004 ----- 0.194 0.440 -0.336 RESID 25 (T): 3.106 -0.329 ----- 1.889 -0.442 0.306 RESID 26 (A): 3.288 -0.678 ----- 1.188 -0.561 -0.398 RESID 27 (E): -2.395 -1.156 ----- -0.030 0.014 0.512 RESID 28 (K): -2.472 -0.136 ----- -0.148 0.175 -0.264 RESID 29 (A): 0.229 0.114 ----- -0.007 -0.635 -0.409 RESID 30 (F): 2.445 0.490 ----- -3.459 -1.115 0.742 RESID 31 (K): 3.444 0.197 ----- 0.445 -0.464 0.778 RESID 32 (Q): -0.238 0.058 ----- -0.675 -0.334 -1.095 RESID 33 (Y): 0.506 -0.287 ----- 0.908 0.387 0.293 RESID 34 (A): 0.882 -0.268 ----- 0.762 -0.802 1.526 RESID 35 (N): 0.300 -0.029 ----- 1.302 1.009 0.390 RESID 36 (D): -0.117 -0.019 ----- -0.183 -0.180 0.610 RESID 37 (N): 0.090 -0.228 ----- 1.249 1.367 -0.038 RESID 38 (G): -0.491 ----- ----- 0.242 ----- -0.365 RESID 39 (V): 0.391 -0.002 ----- -0.110 0.572 0.037 RESID 40 (D): -0.124 0.024 ----- -0.108 -0.353 0.182 RESID 41 (G): -2.436 ----- ----- 0.661 ----- -0.128 RESID 42 (V): 2.484 -0.189 ----- 1.166 0.029 0.734 RESID 43 (W): 3.697 0.035 ----- 1.398 -0.536 0.732 RESID 44 (T): -3.579 0.080 ----- -1.184 1.851 0.833 RESID 45 (Y): -5.158 0.024 ----- 1.597 1.516 0.296 RESID 46 (D): 4.577 0.186 ----- -0.064 -0.420 -0.811 RESID 47 (D): -1.154 -0.200 ----- 0.025 0.961 0.107 RESID 48 (A): -0.807 0.035 ----- 0.898 -0.802 0.439 RESID 49 (T): -6.819 -0.072 ----- -0.433 -0.193 -0.415 RESID 50 (K): 4.110 -0.759 ----- 0.769 -4.653 -0.543 RESID 51 (T): -6.251 0.177 ----- -0.014 1.707 -0.569 RESID 52 (F): 5.179 0.499 ----- 1.220 -0.049 1.018 RESID 53 (T): -1.796 0.377 ----- -0.578 -0.519 0.752 RESID 54 (V): -2.909 -0.043 ----- -1.526 -1.745 0.279 RESID 55 (T): -1.346 -0.421 ----- -0.130 -0.118 0.296 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 53 Average Difference: 0.348 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 58 Average Difference: 0.036 +/- 0.328 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: 1.004 ppm Count: 54 Average Difference: -0.031 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 50 Average Difference: -0.019 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 54 Average Difference: -0.150 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.990 0.060 RESID 2 (Q): CA 55.600 55.600 54.196 1.404 RESID 2 (Q): CB 30.700 30.700 30.233 0.467 RESID 2 (Q): H 8.410 8.410 8.229 0.181 RESID 3 (Y): N 124.000 124.000 122.798 1.202 RESID 3 (Y): HA 5.360 5.360 4.744 0.616 RESID 3 (Y): CA 57.100 57.100 55.703 1.397 RESID 3 (Y): CB 43.600 43.600 40.726 2.874 RESID 3 (Y): H 9.070 9.070 7.722 1.348 RESID 4 (K): N 122.500 122.500 119.587 2.913 RESID 4 (K): HA 5.220 5.220 5.377 -0.157 RESID 4 (K): CA 55.000 55.000 54.075 0.925 RESID 4 (K): CB 36.000 36.000 36.592 -0.592 RESID 4 (K): H 9.100 9.100 8.675 0.425 RESID 5 (L): N 126.400 126.400 125.359 1.041 RESID 5 (L): HA 4.970 4.970 5.143 -0.173 RESID 5 (L): CA 52.800 52.800 54.128 -1.328 RESID 5 (L): CB 42.600 42.600 44.814 -2.214 RESID 5 (L): H 8.620 8.620 8.289 0.331 RESID 6 (V): N 127.000 127.000 127.149 -0.149 RESID 6 (V): HA 4.160 4.160 4.717 -0.557 RESID 6 (V): CA 62.300 62.300 61.289 1.011 RESID 6 (V): CB 32.700 32.700 34.087 -1.387 RESID 6 (V): H 9.190 9.190 9.221 -0.031 RESID 7 (I): N 125.400 125.400 126.222 -0.822 RESID 7 (I): HA 4.090 4.090 4.367 -0.277 RESID 7 (I): CA 60.700 60.700 60.514 0.186 RESID 7 (I): CB 39.000 39.000 38.442 0.558 RESID 7 (I): H 8.800 8.800 9.155 -0.355 RESID 8 (N): N 128.900 128.900 126.595 2.305 RESID 8 (N): HA 5.280 5.280 4.884 0.396 RESID 8 (N): CA 50.800 50.800 52.737 -1.937 RESID 8 (N): CB 38.100 38.100 38.167 -0.068 RESID 8 (N): H 8.990 8.990 8.450 0.540 RESID 9 (G): N 110.200 110.200 108.431 1.769 RESID 9 (G): CA 44.700 44.700 44.931 -0.231 RESID 9 (G): H 7.920 7.920 7.596 0.324 RESID 10 (K): N 120.700 120.700 119.002 1.698 RESID 10 (K): HA 4.060 4.060 4.308 -0.248 RESID 10 (K): CA 59.200 59.200 58.609 0.591 RESID 10 (K): CB 32.900 32.900 33.121 -0.221 RESID 10 (K): H 9.520 9.520 8.769 0.751 RESID 11 (T): N 108.900 108.900 110.407 -1.507 RESID 11 (T): HA 4.360 4.360 4.332 0.028 RESID 11 (T): CA 62.000 62.000 62.823 -0.823 RESID 11 (T): CB 69.800 69.800 69.434 0.366 RESID 11 (T): H 8.790 8.790 7.792 0.998 RESID 12 (L): N 125.700 125.700 125.026 0.674 RESID 12 (L): HA 4.440 4.440 4.363 0.077 RESID 12 (L): CA 55.000 55.000 55.077 -0.077 RESID 12 (L): CB 43.300 43.300 42.442 0.858 RESID 12 (L): H 7.580 7.580 8.131 -0.551 RESID 13 (K): N 123.500 123.500 123.799 -0.299 RESID 13 (K): HA 5.120 5.120 5.425 -0.305 RESID 13 (K): CA 53.900 53.900 54.765 -0.865 RESID 13 (K): CB 34.800 34.800 35.983 -1.183 RESID 13 (K): H 8.140 8.140 8.268 -0.128 RESID 14 (G): N 109.100 109.100 109.827 -0.727 RESID 14 (G): CA 45.200 45.200 45.514 -0.314 RESID 14 (G): H 8.340 8.340 8.064 0.276 RESID 15 (E): N 118.200 118.200 118.845 -0.645 RESID 15 (E): HA 5.600 5.600 5.623 -0.023 RESID 15 (E): CA 54.500 54.500 54.560 -0.060 RESID 15 (E): CB 33.800 33.800 33.897 -0.097 RESID 15 (E): H 8.390 8.390 8.526 -0.136 RESID 16 (T): N 115.600 115.600 114.133 1.467 RESID 16 (T): HA 4.730 4.730 4.706 0.024 RESID 16 (T): CA 60.600 60.600 60.358 0.242 RESID 16 (T): CB 69.500 69.500 69.877 -0.377 RESID 16 (T): H 8.820 8.820 8.420 0.400 RESID 17 (T): N 111.800 111.800 113.516 -1.716 RESID 17 (T): HA 5.790 5.790 5.718 0.072 RESID 17 (T): CA 59.800 59.800 60.706 -0.906 RESID 17 (T): CB 73.100 73.100 72.286 0.814 RESID 17 (T): H 8.140 8.140 8.222 -0.082 RESID 18 (T): N 115.100 115.100 113.904 1.196 RESID 18 (T): HA 4.640 4.640 4.501 0.139 RESID 18 (T): CA 61.900 61.900 61.296 0.604 RESID 18 (T): CB 70.000 70.000 69.160 0.840 RESID 18 (T): H 8.930 8.930 8.262 0.668 RESID 19 (K): N 124.300 124.300 120.376 3.924 RESID 19 (K): HA 5.330 5.330 4.815 0.515 RESID 19 (K): CA 55.000 55.000 55.729 -0.729 RESID 19 (K): CB 33.800 33.800 34.029 -0.229 RESID 19 (K): H 7.950 7.950 8.217 -0.267 RESID 20 (A): N 124.600 124.600 126.647 -2.047 RESID 20 (A): HA 4.780 4.780 4.614 0.166 RESID 20 (A): CA 50.900 50.900 51.618 -0.718 RESID 20 (A): CB 23.800 23.800 20.770 3.030 RESID 20 (A): H 9.110 9.110 8.024 1.086 RESID 21 (V): N 115.300 115.300 115.605 -0.305 RESID 21 (V): HA 4.110 4.110 4.153 -0.043 RESID 21 (V): CA 63.300 63.300 62.755 0.545 RESID 21 (V): CB 32.200 32.200 31.651 0.549 RESID 21 (V): H 8.480 8.480 8.159 0.321 RESID 22 (D): N 115.200 115.200 114.210 0.990 RESID 22 (D): HA 4.710 4.710 4.675 0.035 RESID 22 (D): CA 52.400 52.400 53.281 -0.881 RESID 22 (D): CB 42.200 42.200 41.754 0.446 RESID 22 (D): H 7.310 7.310 7.668 -0.358 RESID 23 (A): N 121.000 121.000 122.838 -1.838 RESID 23 (A): HA 3.340 3.340 3.681 -0.341 RESID 23 (A): CA 54.900 54.900 54.820 0.080 RESID 23 (A): CB 17.500 17.500 17.966 -0.466 RESID 23 (A): H 8.370 8.370 8.664 -0.294 RESID 24 (E): N 118.900 118.900 118.387 0.513 RESID 24 (E): HA 3.860 3.860 3.857 0.003 RESID 24 (E): CA 59.700 59.700 59.344 0.356 RESID 24 (E): CB 29.100 29.100 28.692 0.408 RESID 24 (E): H 8.410 8.410 7.980 0.430 RESID 25 (T): N 117.400 117.400 116.051 1.349 RESID 25 (T): HA 3.670 3.670 3.982 -0.312 RESID 25 (T): CA 66.800 66.800 66.279 0.521 RESID 25 (T): CB 68.000 68.000 68.580 -0.580 RESID 25 (T): H 8.380 8.380 8.864 -0.484 RESID 26 (A): N 125.100 125.100 122.750 2.350 RESID 26 (A): HA 3.190 3.190 4.099 -0.909 RESID 26 (A): CA 55.000 55.000 54.452 0.548 RESID 26 (A): CB 17.300 17.300 18.537 -1.237 RESID 26 (A): H 7.220 7.220 8.210 -0.990 RESID 27 (E): N 117.400 117.400 120.001 -2.601 RESID 27 (E): HA 2.590 2.590 3.946 -1.356 RESID 27 (E): CA 59.700 59.700 59.751 -0.051 RESID 27 (E): CB 29.200 29.200 29.229 -0.029 RESID 27 (E): H 8.370 8.370 8.046 0.324 RESID 28 (K): N 116.300 116.300 119.143 -2.843 RESID 28 (K): HA 3.670 3.670 3.809 -0.139 RESID 28 (K): CA 59.600 59.600 59.611 -0.011 RESID 28 (K): CB 32.200 32.200 32.234 -0.034 RESID 28 (K): H 7.170 7.170 7.515 -0.345 RESID 29 (A): N 122.000 122.000 121.449 0.551 RESID 29 (A): HA 4.090 4.090 4.087 0.003 RESID 29 (A): CA 54.700 54.700 54.813 -0.113 RESID 29 (A): CB 17.500 17.500 18.111 -0.611 RESID 29 (A): H 7.200 7.200 7.467 -0.267 RESID 30 (F): N 119.600 119.600 117.286 2.314 RESID 30 (F): HA 4.780 4.780 4.472 0.308 RESID 30 (F): CA 56.600 56.600 60.248 -3.648 RESID 30 (F): CB 37.400 37.400 38.987 -1.587 RESID 30 (F): H 8.610 8.610 8.010 0.600 RESID 31 (K): N 122.800 122.800 119.427 3.373 RESID 31 (K): HA 4.090 4.090 3.563 0.527 RESID 31 (K): CA 59.700 59.700 58.836 0.864 RESID 31 (K): CB 31.600 31.600 31.895 -0.295 RESID 31 (K): H 9.030 9.030 8.210 0.820 RESID 32 (Q): N 119.600 119.600 119.674 -0.074 RESID 32 (Q): HA 4.030 4.030 3.970 0.060 RESID 32 (Q): CA 58.700 58.700 59.315 -0.615 RESID 32 (Q): CB 28.100 28.100 28.678 -0.578 RESID 32 (Q): H 7.510 7.510 8.463 -0.953 RESID 33 (Y): N 120.400 120.400 119.820 0.580 RESID 33 (Y): HA 4.250 4.250 4.377 -0.127 RESID 33 (Y): CA 61.800 61.800 60.861 0.939 RESID 33 (Y): CB 38.700 38.700 38.149 0.551 RESID 33 (Y): H 8.080 8.080 7.781 0.299 RESID 34 (A): N 122.300 122.300 121.318 0.982 RESID 34 (A): HA 3.780 3.780 3.962 -0.182 RESID 34 (A): CA 56.100 56.100 55.180 0.920 RESID 34 (A): CB 17.700 17.700 18.414 -0.714 RESID 34 (A): H 9.210 9.210 7.614 1.596 RESID 35 (N): N 117.700 117.700 117.481 0.219 RESID 35 (N): HA 4.460 4.460 4.514 -0.054 RESID 35 (N): CA 57.000 57.000 55.846 1.154 RESID 35 (N): CB 39.000 39.000 38.059 0.941 RESID 35 (N): H 8.390 8.390 8.037 0.353 RESID 36 (D): N 121.100 121.100 121.197 -0.097 RESID 36 (D): HA 4.360 4.360 4.402 -0.042 RESID 36 (D): CA 56.700 56.700 57.095 -0.395 RESID 36 (D): CB 40.000 40.000 40.728 -0.728 RESID 36 (D): H 8.830 8.830 8.208 0.622 RESID 37 (N): N 115.200 115.200 114.999 0.201 RESID 37 (N): HA 4.610 4.610 4.804 -0.194 RESID 37 (N): CA 53.700 53.700 52.727 0.973 RESID 37 (N): CB 40.000 40.000 38.846 1.154 RESID 37 (N): H 7.390 7.390 7.418 -0.028 RESID 38 (G): N 108.200 108.200 109.388 -1.188 RESID 38 (G): CA 46.400 46.400 46.237 0.163 RESID 38 (G): H 7.800 7.800 8.197 -0.397 RESID 39 (V): N 120.800 120.800 119.352 1.448 RESID 39 (V): HA 4.140 4.140 4.159 -0.019 RESID 39 (V): CA 61.700 61.700 61.221 0.478 RESID 39 (V): CB 33.300 33.300 32.141 1.159 RESID 39 (V): H 8.120 8.120 8.097 0.023 RESID 40 (D): N 128.000 128.000 126.178 1.822 RESID 40 (D): HA 4.890 4.890 4.832 0.058 RESID 40 (D): CA 52.800 52.800 52.668 0.132 RESID 40 (D): CB 43.100 43.100 44.103 -1.003 RESID 40 (D): H 8.770 8.770 8.173 0.597 RESID 41 (G): N 107.100 107.100 107.220 -0.120 RESID 41 (G): CA 45.400 45.400 44.855 0.546 RESID 41 (G): H 7.910 7.910 7.960 -0.050 RESID 42 (V): N 120.300 120.300 117.745 2.555 RESID 42 (V): HA 4.380 4.380 4.479 -0.099 RESID 42 (V): CA 62.100 62.100 60.750 1.350 RESID 42 (V): CB 33.400 33.400 33.040 0.360 RESID 42 (V): H 8.250 8.250 7.619 0.631 RESID 43 (W): N 130.700 130.700 127.852 2.848 RESID 43 (W): HA 5.360 5.360 5.007 0.353 RESID 43 (W): CA 57.600 57.600 56.242 1.357 RESID 43 (W): CB 30.200 30.200 30.411 -0.211 RESID 43 (W): H 9.360 9.360 8.379 0.981 RESID 44 (T): N 114.500 114.500 116.241 -1.741 RESID 44 (T): HA 4.830 4.830 4.723 0.107 RESID 44 (T): CA 60.300 60.300 60.985 -0.685 RESID 44 (T): CB 72.100 72.100 71.365 0.735 RESID 44 (T): H 9.400 9.400 8.624 0.776 RESID 45 (Y): N 120.100 120.100 123.340 -3.240 RESID 45 (Y): HA 4.970 4.970 4.973 -0.003 RESID 45 (Y): CA 57.000 57.000 57.733 -0.733 RESID 45 (Y): CB 41.600 41.600 40.633 0.967 RESID 45 (Y): H 8.580 8.580 8.361 0.219 RESID 46 (D): N 128.300 128.300 124.921 3.379 RESID 46 (D): HA 4.580 4.580 4.432 0.148 RESID 46 (D): CA 51.900 51.900 51.811 0.089 RESID 46 (D): CB 43.100 43.100 44.366 -1.266 RESID 46 (D): H 7.580 7.580 8.330 -0.750 RESID 47 (D): N 124.800 124.800 123.421 1.379 RESID 47 (D): HA 4.110 4.110 4.385 -0.275 RESID 47 (D): CA 56.500 56.500 56.519 -0.019 RESID 47 (D): CB 42.100 42.100 41.107 0.993 RESID 47 (D): H 8.590 8.590 8.409 0.181 RESID 48 (A): N 119.700 119.700 122.631 -2.931 RESID 48 (A): HA 4.090 4.090 4.128 -0.038 RESID 48 (A): CA 55.000 55.000 54.031 0.969 RESID 48 (A): CB 18.300 18.300 18.863 -0.563 RESID 48 (A): H 8.340 8.340 8.333 0.007 RESID 49 (T): N 103.200 103.200 111.957 -8.757 RESID 49 (T): HA 4.390 4.390 4.385 0.005 RESID 49 (T): CA 60.200 60.200 61.250 -1.050 RESID 49 (T): CB 70.000 70.000 69.990 0.010 RESID 49 (T): H 7.000 7.000 8.031 -1.031 RESID 50 (K): N 123.100 123.100 120.379 2.721 RESID 50 (K): HA 4.190 4.190 4.545 -0.355 RESID 50 (K): CA 56.600 56.600 55.541 1.059 RESID 50 (K): CB 28.600 28.600 33.205 -4.605 RESID 50 (K): H 7.860 7.860 8.346 -0.486 RESID 51 (T): N 111.200 111.200 116.652 -5.452 RESID 51 (T): HA 5.490 5.490 4.454 1.036 RESID 51 (T): CA 62.300 62.300 61.981 0.319 RESID 51 (T): CB 72.100 72.100 69.117 2.983 RESID 51 (T): H 7.390 7.390 7.457 -0.067 RESID 52 (F): N 131.000 131.000 127.922 3.078 RESID 52 (F): HA 5.630 5.630 4.960 0.670 RESID 52 (F): CA 57.300 57.300 54.791 2.509 RESID 52 (F): CB 42.600 42.600 41.144 1.456 RESID 52 (F): H 10.390 10.390 8.564 1.826 RESID 53 (T): N 117.400 117.400 117.156 0.244 RESID 53 (T): HA 5.270 5.270 5.216 0.054 RESID 53 (T): CA 61.200 61.200 61.518 -0.318 RESID 53 (T): CB 71.000 71.000 71.933 -0.933 RESID 53 (T): H 9.180 9.180 8.625 0.555 RESID 54 (V): N 123.000 123.000 125.878 -2.878 RESID 54 (V): HA 4.460 4.460 4.530 -0.070 RESID 54 (V): CA 58.100 58.100 58.761 -0.661 RESID 54 (V): CB 32.300 32.300 34.238 -1.938 RESID 54 (V): H 8.280 8.280 8.561 -0.281 RESID 55 (T): N 123.900 123.900 124.874 -0.974 RESID 55 (T): HA 4.700 4.700 4.734 -0.034 RESID 55 (T): CA 61.200 61.200 60.811 0.389 RESID 55 (T): CB 70.700 70.700 70.941 -0.241 RESID 55 (T): H 8.320 8.320 8.392 -0.072 N HA C CA CB H RESID 3 (Y): 1.202 0.616 ----- 1.397 2.874 1.348 RESID 4 (K): 2.913 -0.157 ----- 0.925 -0.592 0.425 RESID 5 (L): 1.041 -0.173 ----- -1.328 -2.214 0.331 RESID 6 (V): -0.149 -0.557 ----- 1.011 -1.387 -0.031 RESID 7 (I): -0.822 -0.277 ----- 0.186 0.558 -0.355 RESID 8 (N): 2.305 0.396 ----- -1.937 -0.068 0.540 RESID 9 (G): 1.769 ----- ----- -0.231 ----- 0.324 RESID 10 (K): 1.698 -0.248 ----- 0.591 -0.221 0.751 RESID 11 (T): -1.507 0.028 ----- -0.823 0.366 0.998 RESID 12 (L): 0.674 0.077 ----- -0.077 0.858 -0.551 RESID 13 (K): -0.299 -0.305 ----- -0.865 -1.183 -0.128 RESID 14 (G): -0.727 ----- ----- -0.314 ----- 0.276 RESID 15 (E): -0.645 -0.023 ----- -0.060 -0.097 -0.136 RESID 16 (T): 1.467 0.024 ----- 0.242 -0.377 0.400 RESID 17 (T): -1.716 0.072 ----- -0.906 0.814 -0.082 RESID 18 (T): 1.196 0.139 ----- 0.604 0.840 0.668 RESID 19 (K): 3.924 0.515 ----- -0.729 -0.229 -0.267 RESID 20 (A): -2.047 0.166 ----- -0.718 3.030 1.086 RESID 21 (V): -0.305 -0.043 ----- 0.545 0.549 0.321 RESID 22 (D): 0.990 0.035 ----- -0.881 0.446 -0.358 RESID 23 (A): -1.838 -0.341 ----- 0.080 -0.466 -0.294 RESID 24 (E): 0.513 0.003 ----- 0.356 0.408 0.430 RESID 25 (T): 1.349 -0.312 ----- 0.521 -0.580 -0.484 RESID 26 (A): 2.350 -0.909 ----- 0.548 -1.237 -0.990 RESID 27 (E): -2.601 -1.356 ----- -0.051 -0.029 0.324 RESID 28 (K): -2.843 -0.139 ----- -0.011 -0.034 -0.345 RESID 29 (A): 0.551 0.003 ----- -0.113 -0.611 -0.267 RESID 30 (F): 2.314 0.308 ----- -3.648 -1.587 0.600 RESID 31 (K): 3.373 0.527 ----- 0.864 -0.295 0.820 RESID 32 (Q): -0.074 0.060 ----- -0.615 -0.578 -0.953 RESID 33 (Y): 0.580 -0.127 ----- 0.939 0.551 0.299 RESID 34 (A): 0.982 -0.182 ----- 0.920 -0.714 1.596 RESID 35 (N): 0.219 -0.054 ----- 1.154 0.941 0.353 RESID 36 (D): -0.097 -0.042 ----- -0.395 -0.728 0.622 RESID 37 (N): 0.201 -0.194 ----- 0.973 1.154 -0.028 RESID 38 (G): -1.188 ----- ----- 0.163 ----- -0.397 RESID 39 (V): 1.448 -0.019 ----- 0.478 1.159 0.023 RESID 40 (D): 1.822 0.058 ----- 0.132 -1.003 0.597 RESID 41 (G): -0.120 ----- ----- 0.546 ----- -0.050 RESID 42 (V): 2.555 -0.099 ----- 1.350 0.360 0.631 RESID 43 (W): 2.848 0.353 ----- 1.357 -0.211 0.981 RESID 44 (T): -1.741 0.107 ----- -0.685 0.735 0.776 RESID 45 (Y): -3.240 -0.003 ----- -0.733 0.967 0.219 RESID 46 (D): 3.379 0.148 ----- 0.089 -1.266 -0.750 RESID 47 (D): 1.379 -0.275 ----- -0.019 0.993 0.181 RESID 48 (A): -2.931 -0.038 ----- 0.969 -0.563 0.007 RESID 49 (T): -8.757 0.005 ----- -1.050 0.010 -1.031 RESID 50 (K): 2.721 -0.355 ----- 1.059 -4.605 -0.486 RESID 51 (T): -5.452 1.036 ----- 0.319 2.983 -0.067 RESID 52 (F): 3.078 0.670 ----- 2.509 1.456 1.826 RESID 53 (T): 0.244 0.054 ----- -0.318 -0.933 0.555 RESID 54 (V): -2.878 -0.070 ----- -0.661 -1.938 -0.281 RESID 55 (T): -0.974 -0.034 ----- 0.389 -0.241 -0.072 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 53 Average Difference: -0.153 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 58 Average Difference: -0.016 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 54 Average Difference: -0.101 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 50 Average Difference: 0.029 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 54 Average Difference: -0.187 +/- 0.612 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.698 0.352 RESID 2 (Q): CA 55.600 55.600 54.605 0.994 RESID 2 (Q): CB 30.700 30.700 30.563 0.137 RESID 2 (Q): H 8.410 8.410 8.231 0.179 RESID 3 (Y): N 124.000 124.000 121.379 2.621 RESID 3 (Y): HA 5.360 5.360 4.896 0.464 RESID 3 (Y): CA 57.100 57.100 56.822 0.278 RESID 3 (Y): CB 43.600 43.600 42.276 1.325 RESID 3 (Y): H 9.070 9.070 9.031 0.039 RESID 4 (K): N 122.500 122.500 119.103 3.397 RESID 4 (K): HA 5.220 5.220 5.466 -0.246 RESID 4 (K): CA 55.000 55.000 54.602 0.398 RESID 4 (K): CB 36.000 36.000 37.141 -1.141 RESID 4 (K): H 9.100 9.100 8.698 0.402 RESID 5 (L): N 126.400 126.400 124.819 1.581 RESID 5 (L): HA 4.970 4.970 5.191 -0.221 RESID 5 (L): CA 52.800 52.800 54.250 -1.450 RESID 5 (L): CB 42.600 42.600 45.441 -2.841 RESID 5 (L): H 8.620 8.620 8.873 -0.253 RESID 6 (V): N 127.000 127.000 126.429 0.571 RESID 6 (V): HA 4.160 4.160 4.708 -0.548 RESID 6 (V): CA 62.300 62.300 60.878 1.422 RESID 6 (V): CB 32.700 32.700 34.248 -1.548 RESID 6 (V): H 9.190 9.190 9.276 -0.086 RESID 7 (I): N 125.400 125.400 126.010 -0.610 RESID 7 (I): HA 4.090 4.090 4.317 -0.227 RESID 7 (I): CA 60.700 60.700 60.752 -0.052 RESID 7 (I): CB 39.000 39.000 38.394 0.606 RESID 7 (I): H 8.800 8.800 9.249 -0.449 RESID 8 (N): N 128.900 128.900 126.438 2.462 RESID 8 (N): HA 5.280 5.280 4.956 0.324 RESID 8 (N): CA 50.800 50.800 52.545 -1.745 RESID 8 (N): CB 38.100 38.100 38.155 -0.055 RESID 8 (N): H 8.990 8.990 8.192 0.798 RESID 9 (G): N 110.200 110.200 108.784 1.416 RESID 9 (G): CA 44.700 44.700 44.731 -0.031 RESID 9 (G): H 7.920 7.920 7.584 0.336 RESID 10 (K): N 120.700 120.700 119.663 1.037 RESID 10 (K): HA 4.060 4.060 4.263 -0.203 RESID 10 (K): CA 59.200 59.200 58.679 0.521 RESID 10 (K): CB 32.900 32.900 33.260 -0.360 RESID 10 (K): H 9.520 9.520 8.603 0.917 RESID 11 (T): N 108.900 108.900 109.690 -0.790 RESID 11 (T): HA 4.360 4.360 4.337 0.023 RESID 11 (T): CA 62.000 62.000 62.796 -0.796 RESID 11 (T): CB 69.800 69.800 69.469 0.331 RESID 11 (T): H 8.790 8.790 7.882 0.908 RESID 12 (L): N 125.700 125.700 125.074 0.626 RESID 12 (L): HA 4.440 4.440 4.324 0.116 RESID 12 (L): CA 55.000 55.000 55.232 -0.232 RESID 12 (L): CB 43.300 43.300 42.163 1.137 RESID 12 (L): H 7.580 7.580 8.192 -0.612 RESID 13 (K): N 123.500 123.500 124.792 -1.292 RESID 13 (K): HA 5.120 5.120 5.355 -0.235 RESID 13 (K): CA 53.900 53.900 55.027 -1.127 RESID 13 (K): CB 34.800 34.800 35.890 -1.090 RESID 13 (K): H 8.140 8.140 8.251 -0.111 RESID 14 (G): N 109.100 109.100 110.701 -1.601 RESID 14 (G): CA 45.200 45.200 45.713 -0.513 RESID 14 (G): H 8.340 8.340 7.951 0.389 RESID 15 (E): N 118.200 118.200 118.440 -0.240 RESID 15 (E): HA 5.600 5.600 5.660 -0.060 RESID 15 (E): CA 54.500 54.500 54.842 -0.342 RESID 15 (E): CB 33.800 33.800 33.674 0.126 RESID 15 (E): H 8.390 8.390 8.453 -0.063 RESID 16 (T): N 115.600 115.600 114.430 1.170 RESID 16 (T): HA 4.730 4.730 4.694 0.036 RESID 16 (T): CA 60.600 60.600 60.500 0.100 RESID 16 (T): CB 69.500 69.500 69.825 -0.325 RESID 16 (T): H 8.820 8.820 8.473 0.347 RESID 17 (T): N 111.800 111.800 114.799 -2.999 RESID 17 (T): HA 5.790 5.790 5.460 0.330 RESID 17 (T): CA 59.800 59.800 60.242 -0.443 RESID 17 (T): CB 73.100 73.100 71.914 1.186 RESID 17 (T): H 8.140 8.140 8.290 -0.150 RESID 18 (T): N 115.100 115.100 115.149 -0.049 RESID 18 (T): HA 4.640 4.640 4.634 0.006 RESID 18 (T): CA 61.900 61.900 61.555 0.345 RESID 18 (T): CB 70.000 70.000 71.184 -1.184 RESID 18 (T): H 8.930 8.930 8.329 0.601 RESID 19 (K): N 124.300 124.300 124.078 0.222 RESID 19 (K): HA 5.330 5.330 5.286 0.044 RESID 19 (K): CA 55.000 55.000 55.089 -0.089 RESID 19 (K): CB 33.800 33.800 34.873 -1.073 RESID 19 (K): H 7.950 7.950 8.285 -0.335 RESID 20 (A): N 124.600 124.600 124.878 -0.278 RESID 20 (A): HA 4.780 4.780 4.563 0.217 RESID 20 (A): CA 50.900 50.900 51.999 -1.099 RESID 20 (A): CB 23.800 23.800 20.761 3.039 RESID 20 (A): H 9.110 9.110 8.109 1.001 RESID 21 (V): N 115.300 115.300 116.513 -1.213 RESID 21 (V): HA 4.110 4.110 4.296 -0.186 RESID 21 (V): CA 63.300 63.300 63.561 -0.261 RESID 21 (V): CB 32.200 32.200 31.567 0.633 RESID 21 (V): H 8.480 8.480 8.516 -0.036 RESID 22 (D): N 115.200 115.200 114.214 0.986 RESID 22 (D): HA 4.710 4.710 4.675 0.035 RESID 22 (D): CA 52.400 52.400 53.353 -0.953 RESID 22 (D): CB 42.200 42.200 41.900 0.300 RESID 22 (D): H 7.310 7.310 7.449 -0.139 RESID 23 (A): N 121.000 121.000 122.901 -1.901 RESID 23 (A): HA 3.340 3.340 3.569 -0.229 RESID 23 (A): CA 54.900 54.900 54.778 0.122 RESID 23 (A): CB 17.500 17.500 18.454 -0.954 RESID 23 (A): H 8.370 8.370 8.701 -0.331 RESID 24 (E): N 118.900 118.900 120.251 -1.351 RESID 24 (E): HA 3.860 3.860 3.976 -0.116 RESID 24 (E): CA 59.700 59.700 59.300 0.400 RESID 24 (E): CB 29.100 29.100 29.019 0.081 RESID 24 (E): H 8.410 8.410 8.130 0.280 RESID 25 (T): N 117.400 117.400 115.069 2.331 RESID 25 (T): HA 3.670 3.670 3.916 -0.246 RESID 25 (T): CA 66.800 66.800 65.766 1.034 RESID 25 (T): CB 68.000 68.000 68.747 -0.747 RESID 25 (T): H 8.380 8.380 8.706 -0.326 RESID 26 (A): N 125.100 125.100 122.574 2.526 RESID 26 (A): HA 3.190 3.190 3.804 -0.614 RESID 26 (A): CA 55.000 55.000 54.107 0.893 RESID 26 (A): CB 17.300 17.300 17.918 -0.618 RESID 26 (A): H 7.220 7.220 7.459 -0.239 RESID 27 (E): N 117.400 117.400 119.679 -2.279 RESID 27 (E): HA 2.590 2.590 3.779 -1.189 RESID 27 (E): CA 59.700 59.700 59.461 0.240 RESID 27 (E): CB 29.200 29.200 29.363 -0.163 RESID 27 (E): H 8.370 8.370 7.929 0.441 RESID 28 (K): N 116.300 116.300 118.183 -1.883 RESID 28 (K): HA 3.670 3.670 3.915 -0.245 RESID 28 (K): CA 59.600 59.600 58.791 0.809 RESID 28 (K): CB 32.200 32.200 32.232 -0.032 RESID 28 (K): H 7.170 7.170 7.587 -0.417 RESID 29 (A): N 122.000 122.000 120.300 1.700 RESID 29 (A): HA 4.090 4.090 4.091 -0.001 RESID 29 (A): CA 54.700 54.700 54.244 0.456 RESID 29 (A): CB 17.500 17.500 18.569 -1.069 RESID 29 (A): H 7.200 7.200 7.411 -0.211 RESID 30 (F): N 119.600 119.600 117.684 1.916 RESID 30 (F): HA 4.780 4.780 4.137 0.643 RESID 30 (F): CA 56.600 56.600 59.184 -2.584 RESID 30 (F): CB 37.400 37.400 38.420 -1.020 RESID 30 (F): H 8.610 8.610 7.427 1.183 RESID 31 (K): N 122.800 122.800 115.962 6.838 RESID 31 (K): HA 4.090 4.090 4.023 0.067 RESID 31 (K): CA 59.700 59.700 56.997 2.703 RESID 31 (K): CB 31.600 31.600 32.090 -0.489 RESID 31 (K): H 9.030 9.030 7.502 1.528 RESID 32 (Q): N 119.600 119.600 118.488 1.112 RESID 32 (Q): HA 4.030 4.030 4.240 -0.210 RESID 32 (Q): CA 58.700 58.700 58.408 0.292 RESID 32 (Q): CB 28.100 28.100 29.679 -1.579 RESID 32 (Q): H 7.510 7.510 7.337 0.173 RESID 33 (Y): N 120.400 120.400 121.935 -1.535 RESID 33 (Y): HA 4.250 4.250 3.988 0.262 RESID 33 (Y): CA 61.800 61.800 62.107 -0.307 RESID 33 (Y): CB 38.700 38.700 38.438 0.263 RESID 33 (Y): H 8.080 8.080 7.695 0.385 RESID 34 (A): N 122.300 122.300 120.238 2.062 RESID 34 (A): HA 3.780 3.780 3.943 -0.163 RESID 34 (A): CA 56.100 56.100 55.992 0.108 RESID 34 (A): CB 17.700 17.700 18.270 -0.570 RESID 34 (A): H 9.210 9.210 8.389 0.821 RESID 35 (N): N 117.700 117.700 116.243 1.457 RESID 35 (N): HA 4.460 4.460 4.459 0.001 RESID 35 (N): CA 57.000 57.000 56.164 0.836 RESID 35 (N): CB 39.000 39.000 37.864 1.137 RESID 35 (N): H 8.390 8.390 8.177 0.213 RESID 36 (D): N 121.100 121.100 119.410 1.690 RESID 36 (D): HA 4.360 4.360 4.490 -0.130 RESID 36 (D): CA 56.700 56.700 56.330 0.370 RESID 36 (D): CB 40.000 40.000 40.627 -0.627 RESID 36 (D): H 8.830 8.830 8.685 0.145 RESID 37 (N): N 115.200 115.200 114.930 0.270 RESID 37 (N): HA 4.610 4.610 4.617 -0.007 RESID 37 (N): CA 53.700 53.700 53.215 0.485 RESID 37 (N): CB 40.000 40.000 39.857 0.143 RESID 37 (N): H 7.390 7.390 7.654 -0.264 RESID 38 (G): N 108.200 108.200 107.835 0.365 RESID 38 (G): CA 46.400 46.400 45.298 1.102 RESID 38 (G): H 7.800 7.800 8.095 -0.295 RESID 39 (V): N 120.800 120.800 123.831 -3.031 RESID 39 (V): HA 4.140 4.140 3.914 0.226 RESID 39 (V): CA 61.700 61.700 63.264 -1.564 RESID 39 (V): CB 33.300 33.300 32.298 1.002 RESID 39 (V): H 8.120 8.120 7.678 0.442 RESID 40 (D): N 128.000 128.000 125.669 2.331 RESID 40 (D): HA 4.890 4.890 4.838 0.052 RESID 40 (D): CA 52.800 52.800 53.294 -0.494 RESID 40 (D): CB 43.100 43.100 43.870 -0.770 RESID 40 (D): H 8.770 8.770 8.334 0.436 RESID 41 (G): N 107.100 107.100 109.310 -2.210 RESID 41 (G): CA 45.400 45.400 44.756 0.644 RESID 41 (G): H 7.910 7.910 7.850 0.060 RESID 42 (V): N 120.300 120.300 118.787 1.513 RESID 42 (V): HA 4.380 4.380 4.418 -0.038 RESID 42 (V): CA 62.100 62.100 60.852 1.248 RESID 42 (V): CB 33.400 33.400 32.734 0.666 RESID 42 (V): H 8.250 8.250 7.530 0.720 RESID 43 (W): N 130.700 130.700 127.363 3.337 RESID 43 (W): HA 5.360 5.360 5.339 0.021 RESID 43 (W): CA 57.600 57.600 55.999 1.601 RESID 43 (W): CB 30.200 30.200 30.957 -0.757 RESID 43 (W): H 9.360 9.360 8.504 0.856 RESID 44 (T): N 114.500 114.500 116.006 -1.506 RESID 44 (T): HA 4.830 4.830 4.895 -0.065 RESID 44 (T): CA 60.300 60.300 61.209 -0.909 RESID 44 (T): CB 72.100 72.100 71.674 0.426 RESID 44 (T): H 9.400 9.400 8.369 1.031 RESID 45 (Y): N 120.100 120.100 121.094 -0.994 RESID 45 (Y): HA 4.970 4.970 4.594 0.376 RESID 45 (Y): CA 57.000 57.000 56.818 0.182 RESID 45 (Y): CB 41.600 41.600 39.845 1.755 RESID 45 (Y): H 8.580 8.580 8.061 0.519 RESID 46 (D): N 128.300 128.300 122.482 5.818 RESID 46 (D): HA 4.580 4.580 4.464 0.116 RESID 46 (D): CA 51.900 51.900 51.910 -0.010 RESID 46 (D): CB 43.100 43.100 43.299 -0.199 RESID 46 (D): H 7.580 7.580 8.281 -0.701 RESID 47 (D): N 124.800 124.800 126.953 -2.153 RESID 47 (D): HA 4.110 4.110 4.454 -0.344 RESID 47 (D): CA 56.500 56.500 56.614 -0.114 RESID 47 (D): CB 42.100 42.100 41.041 1.059 RESID 47 (D): H 8.590 8.590 8.665 -0.075 RESID 48 (A): N 119.700 119.700 119.778 -0.078 RESID 48 (A): HA 4.090 4.090 4.115 -0.025 RESID 48 (A): CA 55.000 55.000 54.077 0.923 RESID 48 (A): CB 18.300 18.300 18.812 -0.512 RESID 48 (A): H 8.340 8.340 7.889 0.451 RESID 49 (T): N 103.200 103.200 111.238 -8.038 RESID 49 (T): HA 4.390 4.390 4.423 -0.033 RESID 49 (T): CA 60.200 60.200 61.162 -0.962 RESID 49 (T): CB 70.000 70.000 70.816 -0.815 RESID 49 (T): H 7.000 7.000 7.793 -0.793 RESID 50 (K): N 123.100 123.100 118.720 4.380 RESID 50 (K): HA 4.190 4.190 4.835 -0.645 RESID 50 (K): CA 56.600 56.600 56.256 0.344 RESID 50 (K): CB 28.600 28.600 33.321 -4.721 RESID 50 (K): H 7.860 7.860 8.419 -0.559 RESID 51 (T): N 111.200 111.200 117.688 -6.488 RESID 51 (T): HA 5.490 5.490 4.808 0.682 RESID 51 (T): CA 62.300 62.300 62.456 -0.156 RESID 51 (T): CB 72.100 72.100 69.267 2.833 RESID 51 (T): H 7.390 7.390 8.070 -0.680 RESID 52 (F): N 131.000 131.000 128.728 2.272 RESID 52 (F): HA 5.630 5.630 5.429 0.201 RESID 52 (F): CA 57.300 57.300 56.297 1.002 RESID 52 (F): CB 42.600 42.600 41.302 1.298 RESID 52 (F): H 10.390 10.390 9.311 1.079 RESID 53 (T): N 117.400 117.400 116.696 0.704 RESID 53 (T): HA 5.270 5.270 5.177 0.093 RESID 53 (T): CA 61.200 61.200 61.651 -0.451 RESID 53 (T): CB 71.000 71.000 72.564 -1.564 RESID 53 (T): H 9.180 9.180 8.459 0.721 RESID 54 (V): N 123.000 123.000 123.451 -0.451 RESID 54 (V): HA 4.460 4.460 4.542 -0.082 RESID 54 (V): CA 58.100 58.100 59.200 -1.100 RESID 54 (V): CB 32.300 32.300 34.624 -2.324 RESID 54 (V): H 8.280 8.280 8.121 0.159 RESID 55 (T): N 123.900 123.900 124.758 -0.858 RESID 55 (T): HA 4.700 4.700 4.628 0.072 RESID 55 (T): CA 61.200 61.200 61.209 -0.009 RESID 55 (T): CB 70.700 70.700 69.943 0.757 RESID 55 (T): H 8.320 8.320 8.119 0.201 N HA C CA CB H RESID 3 (Y): 2.621 0.464 ----- 0.278 1.325 0.039 RESID 4 (K): 3.397 -0.246 ----- 0.398 -1.141 0.402 RESID 5 (L): 1.581 -0.221 ----- -1.450 -2.841 -0.253 RESID 6 (V): 0.571 -0.548 ----- 1.422 -1.548 -0.086 RESID 7 (I): -0.610 -0.227 ----- -0.052 0.606 -0.449 RESID 8 (N): 2.462 0.324 ----- -1.745 -0.055 0.798 RESID 9 (G): 1.416 ----- ----- -0.031 ----- 0.336 RESID 10 (K): 1.037 -0.203 ----- 0.521 -0.360 0.917 RESID 11 (T): -0.790 0.023 ----- -0.796 0.331 0.908 RESID 12 (L): 0.626 0.116 ----- -0.232 1.137 -0.612 RESID 13 (K): -1.292 -0.235 ----- -1.127 -1.090 -0.111 RESID 14 (G): -1.601 ----- ----- -0.513 ----- 0.389 RESID 15 (E): -0.240 -0.060 ----- -0.342 0.126 -0.063 RESID 16 (T): 1.170 0.036 ----- 0.100 -0.325 0.347 RESID 17 (T): -2.999 0.330 ----- -0.443 1.186 -0.150 RESID 18 (T): -0.049 0.006 ----- 0.345 -1.184 0.601 RESID 19 (K): 0.222 0.044 ----- -0.089 -1.073 -0.335 RESID 20 (A): -0.278 0.217 ----- -1.099 3.039 1.001 RESID 21 (V): -1.213 -0.186 ----- -0.261 0.633 -0.036 RESID 22 (D): 0.986 0.035 ----- -0.953 0.300 -0.139 RESID 23 (A): -1.901 -0.229 ----- 0.122 -0.954 -0.331 RESID 24 (E): -1.351 -0.116 ----- 0.400 0.081 0.280 RESID 25 (T): 2.331 -0.246 ----- 1.034 -0.747 -0.326 RESID 26 (A): 2.526 -0.614 ----- 0.893 -0.618 -0.239 RESID 27 (E): -2.279 -1.189 ----- 0.240 -0.163 0.441 RESID 28 (K): -1.883 -0.245 ----- 0.809 -0.032 -0.417 RESID 29 (A): 1.700 -0.001 ----- 0.456 -1.069 -0.211 RESID 30 (F): 1.916 0.643 ----- -2.584 -1.020 1.183 RESID 31 (K): 6.838 0.067 ----- 2.703 -0.489 1.528 RESID 32 (Q): 1.112 -0.210 ----- 0.292 -1.579 0.173 RESID 33 (Y): -1.535 0.262 ----- -0.307 0.263 0.385 RESID 34 (A): 2.062 -0.163 ----- 0.108 -0.570 0.821 RESID 35 (N): 1.457 0.001 ----- 0.836 1.137 0.213 RESID 36 (D): 1.690 -0.130 ----- 0.370 -0.627 0.145 RESID 37 (N): 0.270 -0.007 ----- 0.485 0.143 -0.264 RESID 38 (G): 0.365 ----- ----- 1.102 ----- -0.295 RESID 39 (V): -3.031 0.226 ----- -1.564 1.002 0.442 RESID 40 (D): 2.331 0.052 ----- -0.494 -0.770 0.436 RESID 41 (G): -2.210 ----- ----- 0.644 ----- 0.060 RESID 42 (V): 1.513 -0.038 ----- 1.248 0.666 0.720 RESID 43 (W): 3.337 0.021 ----- 1.601 -0.757 0.856 RESID 44 (T): -1.506 -0.065 ----- -0.909 0.426 1.031 RESID 45 (Y): -0.994 0.376 ----- 0.182 1.755 0.519 RESID 46 (D): 5.818 0.116 ----- -0.010 -0.199 -0.701 RESID 47 (D): -2.153 -0.344 ----- -0.114 1.059 -0.075 RESID 48 (A): -0.078 -0.025 ----- 0.923 -0.512 0.451 RESID 49 (T): -8.038 -0.033 ----- -0.962 -0.815 -0.793 RESID 50 (K): 4.380 -0.645 ----- 0.344 -4.721 -0.559 RESID 51 (T): -6.488 0.682 ----- -0.156 2.833 -0.680 RESID 52 (F): 2.272 0.201 ----- 1.002 1.298 1.079 RESID 53 (T): 0.704 0.093 ----- -0.451 -1.564 0.721 RESID 54 (V): -0.451 -0.082 ----- -1.100 -2.324 0.159 RESID 55 (T): -0.858 0.072 ----- -0.009 0.757 0.201 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 53 Average Difference: -0.281 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 58 Average Difference: 0.021 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 54 Average Difference: -0.038 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 50 Average Difference: 0.178 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 54 Average Difference: -0.197 +/- 0.539 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.211 0.839 RESID 2 (Q): CA 55.600 55.600 56.807 -1.207 RESID 2 (Q): CB 30.700 30.700 28.188 2.512 RESID 2 (Q): H 8.410 8.410 8.203 0.207 RESID 3 (Y): N 124.000 124.000 123.332 0.668 RESID 3 (Y): HA 5.360 5.360 4.941 0.419 RESID 3 (Y): CA 57.100 57.100 56.769 0.331 RESID 3 (Y): CB 43.600 43.600 42.676 0.924 RESID 3 (Y): H 9.070 9.070 9.128 -0.058 RESID 4 (K): N 122.500 122.500 118.934 3.566 RESID 4 (K): HA 5.220 5.220 5.342 -0.122 RESID 4 (K): CA 55.000 55.000 54.349 0.651 RESID 4 (K): CB 36.000 36.000 37.235 -1.235 RESID 4 (K): H 9.100 9.100 8.262 0.838 RESID 5 (L): N 126.400 126.400 123.481 2.919 RESID 5 (L): HA 4.970 4.970 4.560 0.410 RESID 5 (L): CA 52.800 52.800 54.043 -1.243 RESID 5 (L): CB 42.600 42.600 45.899 -3.299 RESID 5 (L): H 8.620 8.620 8.571 0.049 RESID 6 (V): N 127.000 127.000 127.042 -0.042 RESID 6 (V): HA 4.160 4.160 4.352 -0.192 RESID 6 (V): CA 62.300 62.300 60.283 2.017 RESID 6 (V): CB 32.700 32.700 31.187 1.513 RESID 6 (V): H 9.190 9.190 9.037 0.153 RESID 7 (I): N 125.400 125.400 129.685 -4.285 RESID 7 (I): HA 4.090 4.090 4.167 -0.077 RESID 7 (I): CA 60.700 60.700 61.493 -0.793 RESID 7 (I): CB 39.000 39.000 36.629 2.371 RESID 7 (I): H 8.800 8.800 8.132 0.668 RESID 8 (N): N 128.900 128.900 125.932 2.968 RESID 8 (N): HA 5.280 5.280 4.933 0.347 RESID 8 (N): CA 50.800 50.800 52.572 -1.772 RESID 8 (N): CB 38.100 38.100 38.770 -0.671 RESID 8 (N): H 8.990 8.990 8.298 0.692 RESID 9 (G): N 110.200 110.200 108.029 2.171 RESID 9 (G): CA 44.700 44.700 44.735 -0.035 RESID 9 (G): H 7.920 7.920 7.989 -0.069 RESID 10 (K): N 120.700 120.700 118.701 1.999 RESID 10 (K): HA 4.060 4.060 4.319 -0.259 RESID 10 (K): CA 59.200 59.200 58.660 0.540 RESID 10 (K): CB 32.900 32.900 33.252 -0.352 RESID 10 (K): H 9.520 9.520 8.508 1.012 RESID 11 (T): N 108.900 108.900 110.419 -1.519 RESID 11 (T): HA 4.360 4.360 4.313 0.047 RESID 11 (T): CA 62.000 62.000 62.263 -0.263 RESID 11 (T): CB 69.800 69.800 69.368 0.432 RESID 11 (T): H 8.790 8.790 7.790 1.000 RESID 12 (L): N 125.700 125.700 124.068 1.632 RESID 12 (L): HA 4.440 4.440 4.380 0.060 RESID 12 (L): CA 55.000 55.000 55.455 -0.455 RESID 12 (L): CB 43.300 43.300 42.347 0.953 RESID 12 (L): H 7.580 7.580 8.087 -0.507 RESID 13 (K): N 123.500 123.500 125.865 -2.365 RESID 13 (K): HA 5.120 5.120 5.253 -0.133 RESID 13 (K): CA 53.900 53.900 55.549 -1.649 RESID 13 (K): CB 34.800 34.800 33.581 1.219 RESID 13 (K): H 8.140 8.140 8.532 -0.392 RESID 14 (G): N 109.100 109.100 110.278 -1.178 RESID 14 (G): CA 45.200 45.200 44.517 0.683 RESID 14 (G): H 8.340 8.340 7.773 0.567 RESID 15 (E): N 118.200 118.200 118.479 -0.279 RESID 15 (E): HA 5.600 5.600 5.595 0.005 RESID 15 (E): CA 54.500 54.500 54.936 -0.436 RESID 15 (E): CB 33.800 33.800 33.512 0.288 RESID 15 (E): H 8.390 8.390 8.226 0.164 RESID 16 (T): N 115.600 115.600 114.550 1.050 RESID 16 (T): HA 4.730 4.730 4.772 -0.042 RESID 16 (T): CA 60.600 60.600 61.116 -0.516 RESID 16 (T): CB 69.500 69.500 69.999 -0.499 RESID 16 (T): H 8.820 8.820 8.274 0.546 RESID 17 (T): N 111.800 111.800 113.698 -1.898 RESID 17 (T): HA 5.790 5.790 5.565 0.225 RESID 17 (T): CA 59.800 59.800 60.138 -0.338 RESID 17 (T): CB 73.100 73.100 72.307 0.793 RESID 17 (T): H 8.140 8.140 8.261 -0.121 RESID 18 (T): N 115.100 115.100 115.023 0.077 RESID 18 (T): HA 4.640 4.640 4.591 0.049 RESID 18 (T): CA 61.900 61.900 61.981 -0.081 RESID 18 (T): CB 70.000 70.000 71.384 -1.384 RESID 18 (T): H 8.930 8.930 8.808 0.122 RESID 19 (K): N 124.300 124.300 126.461 -2.161 RESID 19 (K): HA 5.330 5.330 4.514 0.816 RESID 19 (K): CA 55.000 55.000 55.304 -0.304 RESID 19 (K): CB 33.800 33.800 32.776 1.024 RESID 19 (K): H 7.950 7.950 8.517 -0.567 RESID 20 (A): N 124.600 124.600 128.267 -3.667 RESID 20 (A): HA 4.780 4.780 4.676 0.104 RESID 20 (A): CA 50.900 50.900 50.766 0.134 RESID 20 (A): CB 23.800 23.800 21.695 2.105 RESID 20 (A): H 9.110 9.110 8.467 0.643 RESID 21 (V): N 115.300 115.300 114.903 0.397 RESID 21 (V): HA 4.110 4.110 4.072 0.038 RESID 21 (V): CA 63.300 63.300 63.455 -0.154 RESID 21 (V): CB 32.200 32.200 31.392 0.808 RESID 21 (V): H 8.480 8.480 8.472 0.008 RESID 22 (D): N 115.200 115.200 113.763 1.437 RESID 22 (D): HA 4.710 4.710 4.851 -0.141 RESID 22 (D): CA 52.400 52.400 53.366 -0.966 RESID 22 (D): CB 42.200 42.200 41.861 0.340 RESID 22 (D): H 7.310 7.310 7.582 -0.272 RESID 23 (A): N 121.000 121.000 123.546 -2.546 RESID 23 (A): HA 3.340 3.340 3.497 -0.157 RESID 23 (A): CA 54.900 54.900 55.646 -0.746 RESID 23 (A): CB 17.500 17.500 18.790 -1.290 RESID 23 (A): H 8.370 8.370 8.769 -0.399 RESID 24 (E): N 118.900 118.900 117.628 1.272 RESID 24 (E): HA 3.860 3.860 3.864 -0.004 RESID 24 (E): CA 59.700 59.700 58.873 0.827 RESID 24 (E): CB 29.100 29.100 28.223 0.877 RESID 24 (E): H 8.410 8.410 8.608 -0.198 RESID 25 (T): N 117.400 117.400 117.100 0.300 RESID 25 (T): HA 3.670 3.670 4.065 -0.395 RESID 25 (T): CA 66.800 66.800 66.012 0.788 RESID 25 (T): CB 68.000 68.000 68.658 -0.658 RESID 25 (T): H 8.380 8.380 7.920 0.460 RESID 26 (A): N 125.100 125.100 123.436 1.664 RESID 26 (A): HA 3.190 3.190 3.963 -0.773 RESID 26 (A): CA 55.000 55.000 54.830 0.170 RESID 26 (A): CB 17.300 17.300 17.999 -0.699 RESID 26 (A): H 7.220 7.220 7.828 -0.608 RESID 27 (E): N 117.400 117.400 118.680 -1.280 RESID 27 (E): HA 2.590 2.590 3.766 -1.176 RESID 27 (E): CA 59.700 59.700 60.089 -0.389 RESID 27 (E): CB 29.200 29.200 29.077 0.123 RESID 27 (E): H 8.370 8.370 8.407 -0.037 RESID 28 (K): N 116.300 116.300 119.021 -2.721 RESID 28 (K): HA 3.670 3.670 3.859 -0.189 RESID 28 (K): CA 59.600 59.600 59.329 0.271 RESID 28 (K): CB 32.200 32.200 31.939 0.261 RESID 28 (K): H 7.170 7.170 7.708 -0.538 RESID 29 (A): N 122.000 122.000 121.710 0.290 RESID 29 (A): HA 4.090 4.090 4.081 0.009 RESID 29 (A): CA 54.700 54.700 54.910 -0.210 RESID 29 (A): CB 17.500 17.500 18.190 -0.690 RESID 29 (A): H 7.200 7.200 7.308 -0.108 RESID 30 (F): N 119.600 119.600 117.969 1.631 RESID 30 (F): HA 4.780 4.780 4.266 0.514 RESID 30 (F): CA 56.600 56.600 61.304 -4.704 RESID 30 (F): CB 37.400 37.400 38.543 -1.143 RESID 30 (F): H 8.610 8.610 8.425 0.185 RESID 31 (K): N 122.800 122.800 117.395 5.405 RESID 31 (K): HA 4.090 4.090 3.907 0.183 RESID 31 (K): CA 59.700 59.700 59.576 0.124 RESID 31 (K): CB 31.600 31.600 31.571 0.029 RESID 31 (K): H 9.030 9.030 8.491 0.539 RESID 32 (Q): N 119.600 119.600 119.827 -0.227 RESID 32 (Q): HA 4.030 4.030 4.075 -0.045 RESID 32 (Q): CA 58.700 58.700 59.352 -0.652 RESID 32 (Q): CB 28.100 28.100 28.519 -0.419 RESID 32 (Q): H 7.510 7.510 7.965 -0.455 RESID 33 (Y): N 120.400 120.400 120.466 -0.066 RESID 33 (Y): HA 4.250 4.250 4.146 0.104 RESID 33 (Y): CA 61.800 61.800 61.492 0.308 RESID 33 (Y): CB 38.700 38.700 38.327 0.373 RESID 33 (Y): H 8.080 8.080 7.854 0.226 RESID 34 (A): N 122.300 122.300 121.100 1.200 RESID 34 (A): HA 3.780 3.780 3.929 -0.149 RESID 34 (A): CA 56.100 56.100 55.300 0.800 RESID 34 (A): CB 17.700 17.700 18.493 -0.793 RESID 34 (A): H 9.210 9.210 7.937 1.273 RESID 35 (N): N 117.700 117.700 117.519 0.181 RESID 35 (N): HA 4.460 4.460 4.448 0.012 RESID 35 (N): CA 57.000 57.000 56.050 0.950 RESID 35 (N): CB 39.000 39.000 38.014 0.986 RESID 35 (N): H 8.390 8.390 8.456 -0.066 RESID 36 (D): N 121.100 121.100 120.188 0.912 RESID 36 (D): HA 4.360 4.360 4.437 -0.077 RESID 36 (D): CA 56.700 56.700 57.011 -0.311 RESID 36 (D): CB 40.000 40.000 40.520 -0.520 RESID 36 (D): H 8.830 8.830 8.818 0.012 RESID 37 (N): N 115.200 115.200 114.850 0.350 RESID 37 (N): HA 4.610 4.610 4.718 -0.108 RESID 37 (N): CA 53.700 53.700 52.872 0.828 RESID 37 (N): CB 40.000 40.000 39.028 0.972 RESID 37 (N): H 7.390 7.390 7.609 -0.220 RESID 38 (G): N 108.200 108.200 108.185 0.015 RESID 38 (G): CA 46.400 46.400 46.098 0.302 RESID 38 (G): H 7.800 7.800 8.157 -0.357 RESID 39 (V): N 120.800 120.800 120.666 0.134 RESID 39 (V): HA 4.140 4.140 4.019 0.121 RESID 39 (V): CA 61.700 61.700 62.807 -1.107 RESID 39 (V): CB 33.300 33.300 31.730 1.570 RESID 39 (V): H 8.120 8.120 8.121 -0.001 RESID 40 (D): N 128.000 128.000 127.168 0.832 RESID 40 (D): HA 4.890 4.890 4.853 0.037 RESID 40 (D): CA 52.800 52.800 52.325 0.475 RESID 40 (D): CB 43.100 43.100 43.880 -0.780 RESID 40 (D): H 8.770 8.770 8.167 0.603 RESID 41 (G): N 107.100 107.100 107.611 -0.511 RESID 41 (G): CA 45.400 45.400 45.099 0.301 RESID 41 (G): H 7.910 7.910 8.351 -0.441 RESID 42 (V): N 120.300 120.300 119.901 0.399 RESID 42 (V): HA 4.380 4.380 4.482 -0.102 RESID 42 (V): CA 62.100 62.100 61.611 0.489 RESID 42 (V): CB 33.400 33.400 32.315 1.085 RESID 42 (V): H 8.250 8.250 8.059 0.191 RESID 43 (W): N 130.700 130.700 128.066 2.634 RESID 43 (W): HA 5.360 5.360 4.888 0.472 RESID 43 (W): CA 57.600 57.600 57.024 0.576 RESID 43 (W): CB 30.200 30.200 30.069 0.131 RESID 43 (W): H 9.360 9.360 8.698 0.662 RESID 44 (T): N 114.500 114.500 115.816 -1.316 RESID 44 (T): HA 4.830 4.830 4.879 -0.049 RESID 44 (T): CA 60.300 60.300 61.102 -0.802 RESID 44 (T): CB 72.100 72.100 71.094 1.006 RESID 44 (T): H 9.400 9.400 8.616 0.784 RESID 45 (Y): N 120.100 120.100 119.172 0.928 RESID 45 (Y): HA 4.970 4.970 5.183 -0.213 RESID 45 (Y): CA 57.000 57.000 56.950 0.050 RESID 45 (Y): CB 41.600 41.600 40.393 1.207 RESID 45 (Y): H 8.580 8.580 8.330 0.250 RESID 46 (D): N 128.300 128.300 122.493 5.807 RESID 46 (D): HA 4.580 4.580 4.597 -0.017 RESID 46 (D): CA 51.900 51.900 52.048 -0.148 RESID 46 (D): CB 43.100 43.100 43.451 -0.351 RESID 46 (D): H 7.580 7.580 8.675 -1.095 RESID 47 (D): N 124.800 124.800 127.105 -2.305 RESID 47 (D): HA 4.110 4.110 4.264 -0.154 RESID 47 (D): CA 56.500 56.500 56.474 0.026 RESID 47 (D): CB 42.100 42.100 40.978 1.122 RESID 47 (D): H 8.590 8.590 8.647 -0.057 RESID 48 (A): N 119.700 119.700 120.029 -0.329 RESID 48 (A): HA 4.090 4.090 4.111 -0.021 RESID 48 (A): CA 55.000 55.000 53.925 1.075 RESID 48 (A): CB 18.300 18.300 18.928 -0.628 RESID 48 (A): H 8.340 8.340 8.105 0.235 RESID 49 (T): N 103.200 103.200 110.676 -7.476 RESID 49 (T): HA 4.390 4.390 4.478 -0.088 RESID 49 (T): CA 60.200 60.200 60.082 0.118 RESID 49 (T): CB 70.000 70.000 70.213 -0.213 RESID 49 (T): H 7.000 7.000 7.813 -0.813 RESID 50 (K): N 123.100 123.100 118.848 4.252 RESID 50 (K): HA 4.190 4.190 4.840 -0.650 RESID 50 (K): CA 56.600 56.600 55.762 0.838 RESID 50 (K): CB 28.600 28.600 33.327 -4.727 RESID 50 (K): H 7.860 7.860 8.342 -0.482 RESID 51 (T): N 111.200 111.200 115.214 -4.014 RESID 51 (T): HA 5.490 5.490 4.506 0.984 RESID 51 (T): CA 62.300 62.300 60.544 1.756 RESID 51 (T): CB 72.100 72.100 69.868 2.232 RESID 51 (T): H 7.390 7.390 7.793 -0.403 RESID 52 (F): N 131.000 131.000 126.703 4.297 RESID 52 (F): HA 5.630 5.630 5.213 0.417 RESID 52 (F): CA 57.300 57.300 54.515 2.785 RESID 52 (F): CB 42.600 42.600 41.696 0.904 RESID 52 (F): H 10.390 10.390 7.954 2.436 RESID 53 (T): N 117.400 117.400 117.229 0.171 RESID 53 (T): HA 5.270 5.270 4.898 0.372 RESID 53 (T): CA 61.200 61.200 61.856 -0.656 RESID 53 (T): CB 71.000 71.000 70.951 0.049 RESID 53 (T): H 9.180 9.180 8.618 0.562 RESID 54 (V): N 123.000 123.000 128.477 -5.477 RESID 54 (V): HA 4.460 4.460 3.959 0.501 RESID 54 (V): CA 58.100 58.100 60.722 -2.622 RESID 54 (V): CB 32.300 32.300 32.611 -0.311 RESID 54 (V): H 8.280 8.280 8.527 -0.247 RESID 55 (T): N 123.900 123.900 121.977 1.923 RESID 55 (T): HA 4.700 4.700 4.601 0.099 RESID 55 (T): CA 61.200 61.200 58.869 2.331 RESID 55 (T): CB 70.700 70.700 70.515 0.185 RESID 55 (T): H 8.320 8.320 8.362 -0.042 N HA C CA CB H RESID 3 (Y): 0.668 0.419 ----- 0.331 0.924 -0.058 RESID 4 (K): 3.566 -0.122 ----- 0.651 -1.235 0.838 RESID 5 (L): 2.919 0.410 ----- -1.243 -3.299 0.049 RESID 6 (V): -0.042 -0.192 ----- 2.017 1.513 0.153 RESID 7 (I): -4.285 -0.077 ----- -0.793 2.371 0.668 RESID 8 (N): 2.968 0.347 ----- -1.772 -0.671 0.692 RESID 9 (G): 2.171 ----- ----- -0.035 ----- -0.069 RESID 10 (K): 1.999 -0.259 ----- 0.540 -0.352 1.012 RESID 11 (T): -1.519 0.047 ----- -0.263 0.432 1.000 RESID 12 (L): 1.632 0.060 ----- -0.455 0.953 -0.507 RESID 13 (K): -2.365 -0.133 ----- -1.649 1.219 -0.392 RESID 14 (G): -1.178 ----- ----- 0.683 ----- 0.567 RESID 15 (E): -0.279 0.005 ----- -0.436 0.288 0.164 RESID 16 (T): 1.050 -0.042 ----- -0.516 -0.499 0.546 RESID 17 (T): -1.898 0.225 ----- -0.338 0.793 -0.121 RESID 18 (T): 0.077 0.049 ----- -0.081 -1.384 0.122 RESID 19 (K): -2.161 0.816 ----- -0.304 1.024 -0.567 RESID 20 (A): -3.667 0.104 ----- 0.134 2.105 0.643 RESID 21 (V): 0.397 0.038 ----- -0.154 0.808 0.008 RESID 22 (D): 1.437 -0.141 ----- -0.966 0.340 -0.272 RESID 23 (A): -2.546 -0.157 ----- -0.746 -1.290 -0.399 RESID 24 (E): 1.272 -0.004 ----- 0.827 0.877 -0.198 RESID 25 (T): 0.300 -0.395 ----- 0.788 -0.658 0.460 RESID 26 (A): 1.664 -0.773 ----- 0.170 -0.699 -0.608 RESID 27 (E): -1.280 -1.176 ----- -0.389 0.123 -0.037 RESID 28 (K): -2.721 -0.189 ----- 0.271 0.261 -0.538 RESID 29 (A): 0.290 0.009 ----- -0.210 -0.690 -0.108 RESID 30 (F): 1.631 0.514 ----- -4.704 -1.143 0.185 RESID 31 (K): 5.405 0.183 ----- 0.124 0.029 0.539 RESID 32 (Q): -0.227 -0.045 ----- -0.652 -0.419 -0.455 RESID 33 (Y): -0.066 0.104 ----- 0.308 0.373 0.226 RESID 34 (A): 1.200 -0.149 ----- 0.800 -0.793 1.273 RESID 35 (N): 0.181 0.012 ----- 0.950 0.986 -0.066 RESID 36 (D): 0.912 -0.077 ----- -0.311 -0.520 0.012 RESID 37 (N): 0.350 -0.108 ----- 0.828 0.972 -0.220 RESID 38 (G): 0.015 ----- ----- 0.302 ----- -0.357 RESID 39 (V): 0.134 0.121 ----- -1.107 1.570 -0.001 RESID 40 (D): 0.832 0.037 ----- 0.475 -0.780 0.603 RESID 41 (G): -0.511 ----- ----- 0.301 ----- -0.441 RESID 42 (V): 0.399 -0.102 ----- 0.489 1.085 0.191 RESID 43 (W): 2.634 0.472 ----- 0.576 0.131 0.662 RESID 44 (T): -1.316 -0.049 ----- -0.802 1.006 0.784 RESID 45 (Y): 0.928 -0.213 ----- 0.050 1.207 0.250 RESID 46 (D): 5.807 -0.017 ----- -0.148 -0.351 -1.095 RESID 47 (D): -2.305 -0.154 ----- 0.026 1.122 -0.057 RESID 48 (A): -0.329 -0.021 ----- 1.075 -0.628 0.235 RESID 49 (T): -7.476 -0.088 ----- 0.118 -0.213 -0.813 RESID 50 (K): 4.252 -0.650 ----- 0.838 -4.727 -0.482 RESID 51 (T): -4.014 0.984 ----- 1.756 2.232 -0.403 RESID 52 (F): 4.297 0.417 ----- 2.785 0.904 2.436 RESID 53 (T): 0.171 0.372 ----- -0.656 0.049 0.562 RESID 54 (V): -5.477 0.501 ----- -2.622 -0.311 -0.247 RESID 55 (T): 1.923 0.099 ----- 2.331 0.185 -0.042 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 53 Average Difference: -0.148 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 58 Average Difference: -0.033 +/- 0.368 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: 1.157 ppm Count: 54 Average Difference: 0.037 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 50 Average Difference: -0.155 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 54 Average Difference: -0.121 +/- 0.593 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.393 -0.343 RESID 2 (Q): CA 55.600 55.600 54.099 1.501 RESID 2 (Q): CB 30.700 30.700 30.241 0.459 RESID 2 (Q): H 8.410 8.410 8.070 0.340 RESID 3 (Y): N 124.000 124.000 122.093 1.907 RESID 3 (Y): HA 5.360 5.360 5.043 0.317 RESID 3 (Y): CA 57.100 57.100 56.521 0.579 RESID 3 (Y): CB 43.600 43.600 41.428 2.172 RESID 3 (Y): H 9.070 9.070 7.961 1.109 RESID 4 (K): N 122.500 122.500 119.538 2.962 RESID 4 (K): HA 5.220 5.220 5.435 -0.215 RESID 4 (K): CA 55.000 55.000 54.395 0.605 RESID 4 (K): CB 36.000 36.000 37.012 -1.012 RESID 4 (K): H 9.100 9.100 8.873 0.227 RESID 5 (L): N 126.400 126.400 125.303 1.097 RESID 5 (L): HA 4.970 4.970 5.161 -0.191 RESID 5 (L): CA 52.800 52.800 54.160 -1.360 RESID 5 (L): CB 42.600 42.600 44.707 -2.107 RESID 5 (L): H 8.620 8.620 8.469 0.151 RESID 6 (V): N 127.000 127.000 127.291 -0.291 RESID 6 (V): HA 4.160 4.160 4.724 -0.564 RESID 6 (V): CA 62.300 62.300 61.184 1.116 RESID 6 (V): CB 32.700 32.700 34.274 -1.574 RESID 6 (V): H 9.190 9.190 9.287 -0.097 RESID 7 (I): N 125.400 125.400 126.344 -0.944 RESID 7 (I): HA 4.090 4.090 4.319 -0.229 RESID 7 (I): CA 60.700 60.700 60.525 0.175 RESID 7 (I): CB 39.000 39.000 38.029 0.971 RESID 7 (I): H 8.800 8.800 9.127 -0.327 RESID 8 (N): N 128.900 128.900 124.804 4.096 RESID 8 (N): HA 5.280 5.280 4.896 0.384 RESID 8 (N): CA 50.800 50.800 52.525 -1.725 RESID 8 (N): CB 38.100 38.100 38.771 -0.671 RESID 8 (N): H 8.990 8.990 8.021 0.969 RESID 9 (G): N 110.200 110.200 107.464 2.736 RESID 9 (G): CA 44.700 44.700 44.607 0.093 RESID 9 (G): H 7.920 7.920 7.741 0.179 RESID 10 (K): N 120.700 120.700 118.816 1.884 RESID 10 (K): HA 4.060 4.060 4.283 -0.223 RESID 10 (K): CA 59.200 59.200 58.567 0.633 RESID 10 (K): CB 32.900 32.900 32.953 -0.053 RESID 10 (K): H 9.520 9.520 8.620 0.900 RESID 11 (T): N 108.900 108.900 113.551 -4.651 RESID 11 (T): HA 4.360 4.360 4.412 -0.052 RESID 11 (T): CA 62.000 62.000 62.051 -0.051 RESID 11 (T): CB 69.800 69.800 69.286 0.514 RESID 11 (T): H 8.790 8.790 8.056 0.734 RESID 12 (L): N 125.700 125.700 124.081 1.619 RESID 12 (L): HA 4.440 4.440 4.508 -0.068 RESID 12 (L): CA 55.000 55.000 55.346 -0.346 RESID 12 (L): CB 43.300 43.300 44.706 -1.407 RESID 12 (L): H 7.580 7.580 7.572 0.008 RESID 13 (K): N 123.500 123.500 123.585 -0.085 RESID 13 (K): HA 5.120 5.120 5.303 -0.183 RESID 13 (K): CA 53.900 53.900 55.676 -1.776 RESID 13 (K): CB 34.800 34.800 33.822 0.978 RESID 13 (K): H 8.140 8.140 8.450 -0.310 RESID 14 (G): N 109.100 109.100 110.854 -1.754 RESID 14 (G): CA 45.200 45.200 45.025 0.175 RESID 14 (G): H 8.340 8.340 7.808 0.532 RESID 15 (E): N 118.200 118.200 118.714 -0.514 RESID 15 (E): HA 5.600 5.600 5.613 -0.013 RESID 15 (E): CA 54.500 54.500 54.847 -0.347 RESID 15 (E): CB 33.800 33.800 33.628 0.172 RESID 15 (E): H 8.390 8.390 8.285 0.105 RESID 16 (T): N 115.600 115.600 114.598 1.002 RESID 16 (T): HA 4.730 4.730 4.736 -0.006 RESID 16 (T): CA 60.600 60.600 60.071 0.529 RESID 16 (T): CB 69.500 69.500 69.410 0.090 RESID 16 (T): H 8.820 8.820 8.521 0.299 RESID 17 (T): N 111.800 111.800 113.942 -2.142 RESID 17 (T): HA 5.790 5.790 5.526 0.264 RESID 17 (T): CA 59.800 59.800 60.721 -0.921 RESID 17 (T): CB 73.100 73.100 72.086 1.014 RESID 17 (T): H 8.140 8.140 8.211 -0.071 RESID 18 (T): N 115.100 115.100 113.906 1.194 RESID 18 (T): HA 4.640 4.640 4.592 0.048 RESID 18 (T): CA 61.900 61.900 61.066 0.834 RESID 18 (T): CB 70.000 70.000 69.214 0.786 RESID 18 (T): H 8.930 8.930 8.225 0.705 RESID 19 (K): N 124.300 124.300 120.398 3.902 RESID 19 (K): HA 5.330 5.330 5.404 -0.074 RESID 19 (K): CA 55.000 55.000 55.616 -0.616 RESID 19 (K): CB 33.800 33.800 33.922 -0.122 RESID 19 (K): H 7.950 7.950 8.322 -0.372 RESID 20 (A): N 124.600 124.600 126.420 -1.820 RESID 20 (A): HA 4.780 4.780 4.671 0.109 RESID 20 (A): CA 50.900 50.900 51.045 -0.145 RESID 20 (A): CB 23.800 23.800 20.593 3.207 RESID 20 (A): H 9.110 9.110 8.647 0.463 RESID 21 (V): N 115.300 115.300 119.306 -4.006 RESID 21 (V): HA 4.110 4.110 4.080 0.030 RESID 21 (V): CA 63.300 63.300 63.612 -0.312 RESID 21 (V): CB 32.200 32.200 31.200 1.000 RESID 21 (V): H 8.480 8.480 8.686 -0.206 RESID 22 (D): N 115.200 115.200 113.862 1.338 RESID 22 (D): HA 4.710 4.710 4.652 0.058 RESID 22 (D): CA 52.400 52.400 53.302 -0.902 RESID 22 (D): CB 42.200 42.200 42.145 0.055 RESID 22 (D): H 7.310 7.310 7.503 -0.193 RESID 23 (A): N 121.000 121.000 123.589 -2.589 RESID 23 (A): HA 3.340 3.340 3.546 -0.206 RESID 23 (A): CA 54.900 54.900 55.092 -0.192 RESID 23 (A): CB 17.500 17.500 18.433 -0.933 RESID 23 (A): H 8.370 8.370 8.735 -0.365 RESID 24 (E): N 118.900 118.900 117.424 1.476 RESID 24 (E): HA 3.860 3.860 3.890 -0.030 RESID 24 (E): CA 59.700 59.700 59.504 0.196 RESID 24 (E): CB 29.100 29.100 28.834 0.266 RESID 24 (E): H 8.410 8.410 8.684 -0.274 RESID 25 (T): N 117.400 117.400 115.573 1.827 RESID 25 (T): HA 3.670 3.670 4.080 -0.410 RESID 25 (T): CA 66.800 66.800 65.036 1.764 RESID 25 (T): CB 68.000 68.000 69.018 -1.018 RESID 25 (T): H 8.380 8.380 7.759 0.621 RESID 26 (A): N 125.100 125.100 124.426 0.674 RESID 26 (A): HA 3.190 3.190 3.490 -0.300 RESID 26 (A): CA 55.000 55.000 54.899 0.101 RESID 26 (A): CB 17.300 17.300 17.245 0.054 RESID 26 (A): H 7.220 7.220 8.221 -1.001 RESID 27 (E): N 117.400 117.400 117.151 0.249 RESID 27 (E): HA 2.590 2.590 3.697 -1.107 RESID 27 (E): CA 59.700 59.700 59.145 0.555 RESID 27 (E): CB 29.200 29.200 29.387 -0.187 RESID 27 (E): H 8.370 8.370 7.933 0.437 RESID 28 (K): N 116.300 116.300 117.576 -1.276 RESID 28 (K): HA 3.670 3.670 3.946 -0.276 RESID 28 (K): CA 59.600 59.600 58.216 1.384 RESID 28 (K): CB 32.200 32.200 32.031 0.169 RESID 28 (K): H 7.170 7.170 7.109 0.061 RESID 29 (A): N 122.000 122.000 120.106 1.894 RESID 29 (A): HA 4.090 4.090 4.134 -0.044 RESID 29 (A): CA 54.700 54.700 54.190 0.510 RESID 29 (A): CB 17.500 17.500 18.450 -0.949 RESID 29 (A): H 7.200 7.200 7.302 -0.102 RESID 30 (F): N 119.600 119.600 117.249 2.351 RESID 30 (F): HA 4.780 4.780 4.281 0.499 RESID 30 (F): CA 56.600 56.600 59.475 -2.875 RESID 30 (F): CB 37.400 37.400 38.231 -0.831 RESID 30 (F): H 8.610 8.610 7.463 1.147 RESID 31 (K): N 122.800 122.800 116.943 5.857 RESID 31 (K): HA 4.090 4.090 3.968 0.122 RESID 31 (K): CA 59.700 59.700 58.391 1.309 RESID 31 (K): CB 31.600 31.600 31.521 0.079 RESID 31 (K): H 9.030 9.030 7.452 1.578 RESID 32 (Q): N 119.600 119.600 119.052 0.548 RESID 32 (Q): HA 4.030 4.030 4.188 -0.158 RESID 32 (Q): CA 58.700 58.700 58.655 0.045 RESID 32 (Q): CB 28.100 28.100 29.366 -1.266 RESID 32 (Q): H 7.510 7.510 7.401 0.109 RESID 33 (Y): N 120.400 120.400 121.310 -0.910 RESID 33 (Y): HA 4.250 4.250 4.108 0.142 RESID 33 (Y): CA 61.800 61.800 61.346 0.454 RESID 33 (Y): CB 38.700 38.700 38.384 0.316 RESID 33 (Y): H 8.080 8.080 7.655 0.425 RESID 34 (A): N 122.300 122.300 119.937 2.363 RESID 34 (A): HA 3.780 3.780 3.852 -0.072 RESID 34 (A): CA 56.100 56.100 55.429 0.671 RESID 34 (A): CB 17.700 17.700 18.316 -0.616 RESID 34 (A): H 9.210 9.210 8.212 0.998 RESID 35 (N): N 117.700 117.700 116.401 1.299 RESID 35 (N): HA 4.460 4.460 4.531 -0.071 RESID 35 (N): CA 57.000 57.000 55.569 1.431 RESID 35 (N): CB 39.000 39.000 38.166 0.834 RESID 35 (N): H 8.390 8.390 8.132 0.258 RESID 36 (D): N 121.100 121.100 120.298 0.802 RESID 36 (D): HA 4.360 4.360 4.561 -0.201 RESID 36 (D): CA 56.700 56.700 56.463 0.237 RESID 36 (D): CB 40.000 40.000 41.279 -1.278 RESID 36 (D): H 8.830 8.830 8.063 0.767 RESID 37 (N): N 115.200 115.200 116.413 -1.213 RESID 37 (N): HA 4.610 4.610 4.827 -0.217 RESID 37 (N): CA 53.700 53.700 52.659 1.041 RESID 37 (N): CB 40.000 40.000 38.545 1.455 RESID 37 (N): H 7.390 7.390 7.582 -0.192 RESID 38 (G): N 108.200 108.200 108.086 0.114 RESID 38 (G): CA 46.400 46.400 46.276 0.124 RESID 38 (G): H 7.800 7.800 7.618 0.182 RESID 39 (V): N 120.800 120.800 119.750 1.050 RESID 39 (V): HA 4.140 4.140 4.235 -0.095 RESID 39 (V): CA 61.700 61.700 62.002 -0.302 RESID 39 (V): CB 33.300 33.300 32.681 0.619 RESID 39 (V): H 8.120 8.120 7.895 0.225 RESID 40 (D): N 128.000 128.000 128.776 -0.776 RESID 40 (D): HA 4.890 4.890 4.849 0.041 RESID 40 (D): CA 52.800 52.800 52.869 -0.069 RESID 40 (D): CB 43.100 43.100 43.508 -0.408 RESID 40 (D): H 8.770 8.770 8.789 -0.019 RESID 41 (G): N 107.100 107.100 109.697 -2.597 RESID 41 (G): CA 45.400 45.400 44.565 0.835 RESID 41 (G): H 7.910 7.910 7.940 -0.030 RESID 42 (V): N 120.300 120.300 121.373 -1.073 RESID 42 (V): HA 4.380 4.380 4.323 0.057 RESID 42 (V): CA 62.100 62.100 59.779 2.321 RESID 42 (V): CB 33.400 33.400 33.520 -0.120 RESID 42 (V): H 8.250 8.250 7.683 0.567 RESID 43 (W): N 130.700 130.700 128.990 1.710 RESID 43 (W): HA 5.360 5.360 5.288 0.072 RESID 43 (W): CA 57.600 57.600 55.919 1.681 RESID 43 (W): CB 30.200 30.200 30.721 -0.521 RESID 43 (W): H 9.360 9.360 8.508 0.852 RESID 44 (T): N 114.500 114.500 117.497 -2.997 RESID 44 (T): HA 4.830 4.830 4.829 0.001 RESID 44 (T): CA 60.300 60.300 61.351 -1.051 RESID 44 (T): CB 72.100 72.100 71.092 1.008 RESID 44 (T): H 9.400 9.400 8.478 0.922 RESID 45 (Y): N 120.100 120.100 123.896 -3.796 RESID 45 (Y): HA 4.970 4.970 4.722 0.248 RESID 45 (Y): CA 57.000 57.000 56.425 0.575 RESID 45 (Y): CB 41.600 41.600 40.131 1.469 RESID 45 (Y): H 8.580 8.580 8.178 0.402 RESID 46 (D): N 128.300 128.300 122.913 5.387 RESID 46 (D): HA 4.580 4.580 4.485 0.095 RESID 46 (D): CA 51.900 51.900 51.954 -0.054 RESID 46 (D): CB 43.100 43.100 44.151 -1.051 RESID 46 (D): H 7.580 7.580 8.328 -0.748 RESID 47 (D): N 124.800 124.800 123.681 1.119 RESID 47 (D): HA 4.110 4.110 4.466 -0.356 RESID 47 (D): CA 56.500 56.500 56.599 -0.099 RESID 47 (D): CB 42.100 42.100 41.188 0.912 RESID 47 (D): H 8.590 8.590 8.477 0.113 RESID 48 (A): N 119.700 119.700 120.963 -1.263 RESID 48 (A): HA 4.090 4.090 4.083 0.007 RESID 48 (A): CA 55.000 55.000 54.157 0.843 RESID 48 (A): CB 18.300 18.300 19.029 -0.729 RESID 48 (A): H 8.340 8.340 8.102 0.238 RESID 49 (T): N 103.200 103.200 111.109 -7.909 RESID 49 (T): HA 4.390 4.390 4.511 -0.121 RESID 49 (T): CA 60.200 60.200 60.404 -0.204 RESID 49 (T): CB 70.000 70.000 70.707 -0.707 RESID 49 (T): H 7.000 7.000 7.569 -0.569 RESID 50 (K): N 123.100 123.100 118.830 4.270 RESID 50 (K): HA 4.190 4.190 4.850 -0.660 RESID 50 (K): CA 56.600 56.600 56.120 0.480 RESID 50 (K): CB 28.600 28.600 33.457 -4.857 RESID 50 (K): H 7.860 7.860 8.431 -0.571 RESID 51 (T): N 111.200 111.200 117.508 -6.308 RESID 51 (T): HA 5.490 5.490 4.955 0.535 RESID 51 (T): CA 62.300 62.300 62.280 0.020 RESID 51 (T): CB 72.100 72.100 69.552 2.548 RESID 51 (T): H 7.390 7.390 7.993 -0.603 RESID 52 (F): N 131.000 131.000 127.846 3.154 RESID 52 (F): HA 5.630 5.630 5.355 0.275 RESID 52 (F): CA 57.300 57.300 56.164 1.136 RESID 52 (F): CB 42.600 42.600 41.633 0.967 RESID 52 (F): H 10.390 10.390 9.381 1.009 RESID 53 (T): N 117.400 117.400 118.086 -0.686 RESID 53 (T): HA 5.270 5.270 5.133 0.137 RESID 53 (T): CA 61.200 61.200 61.520 -0.320 RESID 53 (T): CB 71.000 71.000 71.781 -0.781 RESID 53 (T): H 9.180 9.180 8.442 0.738 RESID 54 (V): N 123.000 123.000 126.046 -3.046 RESID 54 (V): HA 4.460 4.460 4.618 -0.158 RESID 54 (V): CA 58.100 58.100 59.735 -1.635 RESID 54 (V): CB 32.300 32.300 34.019 -1.719 RESID 54 (V): H 8.280 8.280 8.225 0.055 RESID 55 (T): N 123.900 123.900 125.360 -1.460 RESID 55 (T): HA 4.700 4.700 4.780 -0.080 RESID 55 (T): CA 61.200 61.200 61.155 0.045 RESID 55 (T): CB 70.700 70.700 70.367 0.333 RESID 55 (T): H 8.320 8.320 7.825 0.495 N HA C CA CB H RESID 3 (Y): 1.907 0.317 ----- 0.579 2.172 1.109 RESID 4 (K): 2.962 -0.215 ----- 0.605 -1.012 0.227 RESID 5 (L): 1.097 -0.191 ----- -1.360 -2.107 0.151 RESID 6 (V): -0.291 -0.564 ----- 1.116 -1.574 -0.097 RESID 7 (I): -0.944 -0.229 ----- 0.175 0.971 -0.327 RESID 8 (N): 4.096 0.384 ----- -1.725 -0.671 0.969 RESID 9 (G): 2.736 ----- ----- 0.093 ----- 0.179 RESID 10 (K): 1.884 -0.223 ----- 0.633 -0.053 0.900 RESID 11 (T): -4.651 -0.052 ----- -0.051 0.514 0.734 RESID 12 (L): 1.619 -0.068 ----- -0.346 -1.407 0.008 RESID 13 (K): -0.085 -0.183 ----- -1.776 0.978 -0.310 RESID 14 (G): -1.754 ----- ----- 0.175 ----- 0.532 RESID 15 (E): -0.514 -0.013 ----- -0.347 0.172 0.105 RESID 16 (T): 1.002 -0.006 ----- 0.529 0.090 0.299 RESID 17 (T): -2.142 0.264 ----- -0.921 1.014 -0.071 RESID 18 (T): 1.194 0.048 ----- 0.834 0.786 0.705 RESID 19 (K): 3.902 -0.074 ----- -0.616 -0.122 -0.372 RESID 20 (A): -1.820 0.109 ----- -0.145 3.207 0.463 RESID 21 (V): -4.006 0.030 ----- -0.312 1.000 -0.206 RESID 22 (D): 1.338 0.058 ----- -0.902 0.055 -0.193 RESID 23 (A): -2.589 -0.206 ----- -0.192 -0.933 -0.365 RESID 24 (E): 1.476 -0.030 ----- 0.196 0.266 -0.274 RESID 25 (T): 1.827 -0.410 ----- 1.764 -1.018 0.621 RESID 26 (A): 0.674 -0.300 ----- 0.101 0.054 -1.001 RESID 27 (E): 0.249 -1.107 ----- 0.555 -0.187 0.437 RESID 28 (K): -1.276 -0.276 ----- 1.384 0.169 0.061 RESID 29 (A): 1.894 -0.044 ----- 0.510 -0.949 -0.102 RESID 30 (F): 2.351 0.499 ----- -2.875 -0.831 1.147 RESID 31 (K): 5.857 0.122 ----- 1.309 0.079 1.578 RESID 32 (Q): 0.548 -0.158 ----- 0.045 -1.266 0.109 RESID 33 (Y): -0.910 0.142 ----- 0.454 0.316 0.425 RESID 34 (A): 2.363 -0.072 ----- 0.671 -0.616 0.998 RESID 35 (N): 1.299 -0.071 ----- 1.431 0.834 0.258 RESID 36 (D): 0.802 -0.201 ----- 0.237 -1.278 0.767 RESID 37 (N): -1.213 -0.217 ----- 1.041 1.455 -0.192 RESID 38 (G): 0.114 ----- ----- 0.124 ----- 0.182 RESID 39 (V): 1.050 -0.095 ----- -0.302 0.619 0.225 RESID 40 (D): -0.776 0.041 ----- -0.069 -0.408 -0.019 RESID 41 (G): -2.597 ----- ----- 0.835 ----- -0.030 RESID 42 (V): -1.073 0.057 ----- 2.321 -0.120 0.567 RESID 43 (W): 1.710 0.072 ----- 1.681 -0.521 0.852 RESID 44 (T): -2.997 0.001 ----- -1.051 1.008 0.922 RESID 45 (Y): -3.796 0.248 ----- 0.575 1.469 0.402 RESID 46 (D): 5.387 0.095 ----- -0.054 -1.051 -0.748 RESID 47 (D): 1.119 -0.356 ----- -0.099 0.912 0.113 RESID 48 (A): -1.263 0.007 ----- 0.843 -0.729 0.238 RESID 49 (T): -7.909 -0.121 ----- -0.204 -0.707 -0.569 RESID 50 (K): 4.270 -0.660 ----- 0.480 -4.857 -0.571 RESID 51 (T): -6.308 0.535 ----- 0.020 2.548 -0.603 RESID 52 (F): 3.154 0.275 ----- 1.136 0.967 1.009 RESID 53 (T): -0.686 0.137 ----- -0.320 -0.781 0.738 RESID 54 (V): -3.046 -0.158 ----- -1.635 -1.719 0.055 RESID 55 (T): -1.460 -0.080 ----- 0.045 0.333 0.495 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 53 Average Difference: -0.109 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 58 Average Difference: 0.047 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 54 Average Difference: -0.161 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 50 Average Difference: 0.049 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 54 Average Difference: -0.238 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.274 -0.224 RESID 2 (Q): CA 55.600 55.600 53.985 1.615 RESID 2 (Q): CB 30.700 30.700 30.465 0.235 RESID 2 (Q): H 8.410 8.410 8.026 0.384 RESID 3 (Y): N 124.000 124.000 122.652 1.348 RESID 3 (Y): HA 5.360 5.360 5.092 0.268 RESID 3 (Y): CA 57.100 57.100 56.937 0.163 RESID 3 (Y): CB 43.600 43.600 41.996 1.604 RESID 3 (Y): H 9.070 9.070 8.295 0.775 RESID 4 (K): N 122.500 122.500 121.880 0.620 RESID 4 (K): HA 5.220 5.220 5.451 -0.231 RESID 4 (K): CA 55.000 55.000 54.362 0.638 RESID 4 (K): CB 36.000 36.000 36.508 -0.508 RESID 4 (K): H 9.100 9.100 9.397 -0.297 RESID 5 (L): N 126.400 126.400 125.342 1.058 RESID 5 (L): HA 4.970 4.970 5.380 -0.410 RESID 5 (L): CA 52.800 52.800 52.981 -0.181 RESID 5 (L): CB 42.600 42.600 46.173 -3.573 RESID 5 (L): H 8.620 8.620 8.899 -0.279 RESID 6 (V): N 127.000 127.000 123.738 3.262 RESID 6 (V): HA 4.160 4.160 4.838 -0.678 RESID 6 (V): CA 62.300 62.300 60.690 1.610 RESID 6 (V): CB 32.700 32.700 35.576 -2.876 RESID 6 (V): H 9.190 9.190 9.080 0.110 RESID 7 (I): N 125.400 125.400 126.687 -1.287 RESID 7 (I): HA 4.090 4.090 4.288 -0.198 RESID 7 (I): CA 60.700 60.700 60.707 -0.007 RESID 7 (I): CB 39.000 39.000 38.946 0.055 RESID 7 (I): H 8.800 8.800 9.179 -0.379 RESID 8 (N): N 128.900 128.900 126.034 2.866 RESID 8 (N): HA 5.280 5.280 4.967 0.313 RESID 8 (N): CA 50.800 50.800 52.615 -1.815 RESID 8 (N): CB 38.100 38.100 39.014 -0.914 RESID 8 (N): H 8.990 8.990 8.637 0.353 RESID 9 (G): N 110.200 110.200 107.957 2.243 RESID 9 (G): CA 44.700 44.700 43.925 0.775 RESID 9 (G): H 7.920 7.920 7.794 0.126 RESID 10 (K): N 120.700 120.700 119.816 0.884 RESID 10 (K): HA 4.060 4.060 4.252 -0.192 RESID 10 (K): CA 59.200 59.200 58.708 0.492 RESID 10 (K): CB 32.900 32.900 32.718 0.182 RESID 10 (K): H 9.520 9.520 8.762 0.758 RESID 11 (T): N 108.900 108.900 110.551 -1.651 RESID 11 (T): HA 4.360 4.360 4.322 0.038 RESID 11 (T): CA 62.000 62.000 62.065 -0.065 RESID 11 (T): CB 69.800 69.800 69.468 0.332 RESID 11 (T): H 8.790 8.790 7.928 0.862 RESID 12 (L): N 125.700 125.700 123.906 1.794 RESID 12 (L): HA 4.440 4.440 4.419 0.021 RESID 12 (L): CA 55.000 55.000 55.252 -0.252 RESID 12 (L): CB 43.300 43.300 42.972 0.328 RESID 12 (L): H 7.580 7.580 8.072 -0.492 RESID 13 (K): N 123.500 123.500 124.860 -1.360 RESID 13 (K): HA 5.120 5.120 5.184 -0.064 RESID 13 (K): CA 53.900 53.900 55.724 -1.824 RESID 13 (K): CB 34.800 34.800 34.001 0.799 RESID 13 (K): H 8.140 8.140 8.481 -0.341 RESID 14 (G): N 109.100 109.100 110.768 -1.668 RESID 14 (G): CA 45.200 45.200 44.848 0.352 RESID 14 (G): H 8.340 8.340 7.870 0.470 RESID 15 (E): N 118.200 118.200 118.756 -0.556 RESID 15 (E): HA 5.600 5.600 5.474 0.126 RESID 15 (E): CA 54.500 54.500 55.022 -0.522 RESID 15 (E): CB 33.800 33.800 33.961 -0.161 RESID 15 (E): H 8.390 8.390 8.374 0.016 RESID 16 (T): N 115.600 115.600 114.863 0.737 RESID 16 (T): HA 4.730 4.730 4.881 -0.151 RESID 16 (T): CA 60.600 60.600 59.853 0.747 RESID 16 (T): CB 69.500 69.500 70.137 -0.637 RESID 16 (T): H 8.820 8.820 8.780 0.040 RESID 17 (T): N 111.800 111.800 114.703 -2.903 RESID 17 (T): HA 5.790 5.790 5.821 -0.031 RESID 17 (T): CA 59.800 59.800 60.547 -0.747 RESID 17 (T): CB 73.100 73.100 72.252 0.848 RESID 17 (T): H 8.140 8.140 8.279 -0.139 RESID 18 (T): N 115.100 115.100 113.446 1.654 RESID 18 (T): HA 4.640 4.640 4.521 0.119 RESID 18 (T): CA 61.900 61.900 61.112 0.788 RESID 18 (T): CB 70.000 70.000 69.481 0.520 RESID 18 (T): H 8.930 8.930 8.620 0.310 RESID 19 (K): N 124.300 124.300 120.798 3.502 RESID 19 (K): HA 5.330 5.330 5.294 0.036 RESID 19 (K): CA 55.000 55.000 55.521 -0.521 RESID 19 (K): CB 33.800 33.800 34.494 -0.694 RESID 19 (K): H 7.950 7.950 8.306 -0.356 RESID 20 (A): N 124.600 124.600 127.531 -2.931 RESID 20 (A): HA 4.780 4.780 4.743 0.037 RESID 20 (A): CA 50.900 50.900 51.783 -0.883 RESID 20 (A): CB 23.800 23.800 21.364 2.436 RESID 20 (A): H 9.110 9.110 8.346 0.764 RESID 21 (V): N 115.300 115.300 115.637 -0.337 RESID 21 (V): HA 4.110 4.110 4.252 -0.142 RESID 21 (V): CA 63.300 63.300 63.242 0.058 RESID 21 (V): CB 32.200 32.200 31.501 0.699 RESID 21 (V): H 8.480 8.480 8.505 -0.025 RESID 22 (D): N 115.200 115.200 116.455 -1.255 RESID 22 (D): HA 4.710 4.710 4.646 0.064 RESID 22 (D): CA 52.400 52.400 53.300 -0.900 RESID 22 (D): CB 42.200 42.200 42.338 -0.138 RESID 22 (D): H 7.310 7.310 7.478 -0.168 RESID 23 (A): N 121.000 121.000 124.502 -3.502 RESID 23 (A): HA 3.340 3.340 3.478 -0.138 RESID 23 (A): CA 54.900 54.900 55.122 -0.222 RESID 23 (A): CB 17.500 17.500 18.564 -1.064 RESID 23 (A): H 8.370 8.370 8.804 -0.434 RESID 24 (E): N 118.900 118.900 118.555 0.345 RESID 24 (E): HA 3.860 3.860 3.898 -0.038 RESID 24 (E): CA 59.700 59.700 59.255 0.445 RESID 24 (E): CB 29.100 29.100 28.989 0.111 RESID 24 (E): H 8.410 8.410 8.366 0.044 RESID 25 (T): N 117.400 117.400 117.244 0.156 RESID 25 (T): HA 3.670 3.670 3.791 -0.121 RESID 25 (T): CA 66.800 66.800 66.379 0.421 RESID 25 (T): CB 68.000 68.000 68.728 -0.728 RESID 25 (T): H 8.380 8.380 8.506 -0.126 RESID 26 (A): N 125.100 125.100 122.767 2.333 RESID 26 (A): HA 3.190 3.190 3.776 -0.586 RESID 26 (A): CA 55.000 55.000 54.097 0.903 RESID 26 (A): CB 17.300 17.300 17.679 -0.379 RESID 26 (A): H 7.220 7.220 7.847 -0.627 RESID 27 (E): N 117.400 117.400 118.552 -1.152 RESID 27 (E): HA 2.590 2.590 3.630 -1.040 RESID 27 (E): CA 59.700 59.700 58.908 0.792 RESID 27 (E): CB 29.200 29.200 29.349 -0.149 RESID 27 (E): H 8.370 8.370 7.868 0.502 RESID 28 (K): N 116.300 116.300 118.217 -1.917 RESID 28 (K): HA 3.670 3.670 3.959 -0.289 RESID 28 (K): CA 59.600 59.600 58.519 1.081 RESID 28 (K): CB 32.200 32.200 32.151 0.049 RESID 28 (K): H 7.170 7.170 7.361 -0.191 RESID 29 (A): N 122.000 122.000 120.892 1.108 RESID 29 (A): HA 4.090 4.090 4.064 0.026 RESID 29 (A): CA 54.700 54.700 54.368 0.332 RESID 29 (A): CB 17.500 17.500 18.110 -0.610 RESID 29 (A): H 7.200 7.200 7.045 0.155 RESID 30 (F): N 119.600 119.600 116.841 2.759 RESID 30 (F): HA 4.780 4.780 4.353 0.427 RESID 30 (F): CA 56.600 56.600 59.480 -2.880 RESID 30 (F): CB 37.400 37.400 38.397 -0.997 RESID 30 (F): H 8.610 8.610 7.480 1.130 RESID 31 (K): N 122.800 122.800 118.090 4.710 RESID 31 (K): HA 4.090 4.090 3.816 0.274 RESID 31 (K): CA 59.700 59.700 58.437 1.263 RESID 31 (K): CB 31.600 31.600 31.754 -0.154 RESID 31 (K): H 9.030 9.030 7.504 1.526 RESID 32 (Q): N 119.600 119.600 119.103 0.497 RESID 32 (Q): HA 4.030 4.030 4.188 -0.158 RESID 32 (Q): CA 58.700 58.700 58.658 0.042 RESID 32 (Q): CB 28.100 28.100 29.306 -1.206 RESID 32 (Q): H 7.510 7.510 7.386 0.124 RESID 33 (Y): N 120.400 120.400 121.890 -1.490 RESID 33 (Y): HA 4.250 4.250 4.078 0.172 RESID 33 (Y): CA 61.800 61.800 61.145 0.655 RESID 33 (Y): CB 38.700 38.700 38.188 0.512 RESID 33 (Y): H 8.080 8.080 7.678 0.402 RESID 34 (A): N 122.300 122.300 119.602 2.698 RESID 34 (A): HA 3.780 3.780 3.753 0.027 RESID 34 (A): CA 56.100 56.100 55.383 0.717 RESID 34 (A): CB 17.700 17.700 18.280 -0.581 RESID 34 (A): H 9.210 9.210 8.042 1.168 RESID 35 (N): N 117.700 117.700 117.351 0.349 RESID 35 (N): HA 4.460 4.460 4.466 -0.006 RESID 35 (N): CA 57.000 57.000 55.746 1.254 RESID 35 (N): CB 39.000 39.000 38.263 0.737 RESID 35 (N): H 8.390 8.390 8.095 0.295 RESID 36 (D): N 121.100 121.100 120.670 0.430 RESID 36 (D): HA 4.360 4.360 4.491 -0.131 RESID 36 (D): CA 56.700 56.700 56.801 -0.101 RESID 36 (D): CB 40.000 40.000 41.107 -1.107 RESID 36 (D): H 8.830 8.830 8.642 0.188 RESID 37 (N): N 115.200 115.200 115.146 0.054 RESID 37 (N): HA 4.610 4.610 4.881 -0.271 RESID 37 (N): CA 53.700 53.700 52.616 1.084 RESID 37 (N): CB 40.000 40.000 38.778 1.222 RESID 37 (N): H 7.390 7.390 7.607 -0.217 RESID 38 (G): N 108.200 108.200 108.114 0.086 RESID 38 (G): CA 46.400 46.400 46.119 0.281 RESID 38 (G): H 7.800 7.800 8.239 -0.439 RESID 39 (V): N 120.800 120.800 119.699 1.101 RESID 39 (V): HA 4.140 4.140 4.069 0.071 RESID 39 (V): CA 61.700 61.700 62.122 -0.422 RESID 39 (V): CB 33.300 33.300 32.266 1.034 RESID 39 (V): H 8.120 8.120 7.988 0.132 RESID 40 (D): N 128.000 128.000 127.818 0.182 RESID 40 (D): HA 4.890 4.890 4.784 0.106 RESID 40 (D): CA 52.800 52.800 52.907 -0.107 RESID 40 (D): CB 43.100 43.100 43.929 -0.829 RESID 40 (D): H 8.770 8.770 8.388 0.382 RESID 41 (G): N 107.100 107.100 109.432 -2.332 RESID 41 (G): CA 45.400 45.400 44.898 0.502 RESID 41 (G): H 7.910 7.910 8.015 -0.105 RESID 42 (V): N 120.300 120.300 122.048 -1.748 RESID 42 (V): HA 4.380 4.380 4.280 0.100 RESID 42 (V): CA 62.100 62.100 61.179 0.921 RESID 42 (V): CB 33.400 33.400 32.791 0.609 RESID 42 (V): H 8.250 8.250 7.577 0.673 RESID 43 (W): N 130.700 130.700 129.311 1.389 RESID 43 (W): HA 5.360 5.360 4.888 0.472 RESID 43 (W): CA 57.600 57.600 56.603 0.997 RESID 43 (W): CB 30.200 30.200 29.570 0.630 RESID 43 (W): H 9.360 9.360 8.643 0.717 RESID 44 (T): N 114.500 114.500 118.751 -4.251 RESID 44 (T): HA 4.830 4.830 4.785 0.045 RESID 44 (T): CA 60.300 60.300 61.597 -1.297 RESID 44 (T): CB 72.100 72.100 70.221 1.879 RESID 44 (T): H 9.400 9.400 8.419 0.981 RESID 45 (Y): N 120.100 120.100 125.686 -5.586 RESID 45 (Y): HA 4.970 4.970 4.722 0.248 RESID 45 (Y): CA 57.000 57.000 56.297 0.703 RESID 45 (Y): CB 41.600 41.600 39.922 1.678 RESID 45 (Y): H 8.580 8.580 8.287 0.293 RESID 46 (D): N 128.300 128.300 122.698 5.602 RESID 46 (D): HA 4.580 4.580 4.414 0.166 RESID 46 (D): CA 51.900 51.900 52.019 -0.119 RESID 46 (D): CB 43.100 43.100 43.801 -0.701 RESID 46 (D): H 7.580 7.580 8.316 -0.736 RESID 47 (D): N 124.800 124.800 123.976 0.824 RESID 47 (D): HA 4.110 4.110 4.466 -0.356 RESID 47 (D): CA 56.500 56.500 56.897 -0.397 RESID 47 (D): CB 42.100 42.100 41.269 0.831 RESID 47 (D): H 8.590 8.590 8.615 -0.025 RESID 48 (A): N 119.700 119.700 121.502 -1.802 RESID 48 (A): HA 4.090 4.090 4.117 -0.027 RESID 48 (A): CA 55.000 55.000 54.432 0.568 RESID 48 (A): CB 18.300 18.300 18.666 -0.366 RESID 48 (A): H 8.340 8.340 8.048 0.292 RESID 49 (T): N 103.200 103.200 111.629 -8.429 RESID 49 (T): HA 4.390 4.390 4.553 -0.163 RESID 49 (T): CA 60.200 60.200 60.286 -0.086 RESID 49 (T): CB 70.000 70.000 70.463 -0.463 RESID 49 (T): H 7.000 7.000 7.766 -0.766 RESID 50 (K): N 123.100 123.100 119.042 4.058 RESID 50 (K): HA 4.190 4.190 4.899 -0.709 RESID 50 (K): CA 56.600 56.600 55.415 1.185 RESID 50 (K): CB 28.600 28.600 33.163 -4.562 RESID 50 (K): H 7.860 7.860 8.356 -0.496 RESID 51 (T): N 111.200 111.200 116.405 -5.205 RESID 51 (T): HA 5.490 5.490 5.253 0.237 RESID 51 (T): CA 62.300 62.300 60.714 1.587 RESID 51 (T): CB 72.100 72.100 69.083 3.017 RESID 51 (T): H 7.390 7.390 7.924 -0.534 RESID 52 (F): N 131.000 131.000 130.429 0.571 RESID 52 (F): HA 5.630 5.630 4.870 0.760 RESID 52 (F): CA 57.300 57.300 56.637 0.663 RESID 52 (F): CB 42.600 42.600 39.596 3.003 RESID 52 (F): H 10.390 10.390 9.615 0.775 RESID 53 (T): N 117.400 117.400 121.667 -4.267 RESID 53 (T): HA 5.270 5.270 4.637 0.633 RESID 53 (T): CA 61.200 61.200 62.035 -0.835 RESID 53 (T): CB 71.000 71.000 69.352 1.648 RESID 53 (T): H 9.180 9.180 8.346 0.834 RESID 54 (V): N 123.000 123.000 128.272 -5.272 RESID 54 (V): HA 4.460 4.460 4.690 -0.230 RESID 54 (V): CA 58.100 58.100 59.080 -0.980 RESID 54 (V): CB 32.300 32.300 33.806 -1.506 RESID 54 (V): H 8.280 8.280 8.649 -0.369 RESID 55 (T): N 123.900 123.900 125.380 -1.480 RESID 55 (T): HA 4.700 4.700 4.577 0.123 RESID 55 (T): CA 61.200 61.200 61.304 -0.104 RESID 55 (T): CB 70.700 70.700 69.200 1.500 RESID 55 (T): H 8.320 8.320 8.139 0.181 N HA C CA CB H RESID 3 (Y): 1.348 0.268 ----- 0.163 1.604 0.775 RESID 4 (K): 0.620 -0.231 ----- 0.638 -0.508 -0.297 RESID 5 (L): 1.058 -0.410 ----- -0.181 -3.573 -0.279 RESID 6 (V): 3.262 -0.678 ----- 1.610 -2.876 0.110 RESID 7 (I): -1.287 -0.198 ----- -0.007 0.055 -0.379 RESID 8 (N): 2.866 0.313 ----- -1.815 -0.914 0.353 RESID 9 (G): 2.243 ----- ----- 0.775 ----- 0.126 RESID 10 (K): 0.884 -0.192 ----- 0.492 0.182 0.758 RESID 11 (T): -1.651 0.038 ----- -0.065 0.332 0.862 RESID 12 (L): 1.794 0.021 ----- -0.252 0.328 -0.492 RESID 13 (K): -1.360 -0.064 ----- -1.824 0.799 -0.341 RESID 14 (G): -1.668 ----- ----- 0.352 ----- 0.470 RESID 15 (E): -0.556 0.126 ----- -0.522 -0.161 0.016 RESID 16 (T): 0.737 -0.151 ----- 0.747 -0.637 0.040 RESID 17 (T): -2.903 -0.031 ----- -0.747 0.848 -0.139 RESID 18 (T): 1.654 0.119 ----- 0.788 0.520 0.310 RESID 19 (K): 3.502 0.036 ----- -0.521 -0.694 -0.356 RESID 20 (A): -2.931 0.037 ----- -0.883 2.436 0.764 RESID 21 (V): -0.337 -0.142 ----- 0.058 0.699 -0.025 RESID 22 (D): -1.255 0.064 ----- -0.900 -0.138 -0.168 RESID 23 (A): -3.502 -0.138 ----- -0.222 -1.064 -0.434 RESID 24 (E): 0.345 -0.038 ----- 0.445 0.111 0.044 RESID 25 (T): 0.156 -0.121 ----- 0.421 -0.728 -0.126 RESID 26 (A): 2.333 -0.586 ----- 0.903 -0.379 -0.627 RESID 27 (E): -1.152 -1.040 ----- 0.792 -0.149 0.502 RESID 28 (K): -1.917 -0.289 ----- 1.081 0.049 -0.191 RESID 29 (A): 1.108 0.026 ----- 0.332 -0.610 0.155 RESID 30 (F): 2.759 0.427 ----- -2.880 -0.997 1.130 RESID 31 (K): 4.710 0.274 ----- 1.263 -0.154 1.526 RESID 32 (Q): 0.497 -0.158 ----- 0.042 -1.206 0.124 RESID 33 (Y): -1.490 0.172 ----- 0.655 0.512 0.402 RESID 34 (A): 2.698 0.027 ----- 0.717 -0.581 1.168 RESID 35 (N): 0.349 -0.006 ----- 1.254 0.737 0.295 RESID 36 (D): 0.430 -0.131 ----- -0.101 -1.107 0.188 RESID 37 (N): 0.054 -0.271 ----- 1.084 1.222 -0.217 RESID 38 (G): 0.086 ----- ----- 0.281 ----- -0.439 RESID 39 (V): 1.101 0.071 ----- -0.422 1.034 0.132 RESID 40 (D): 0.182 0.106 ----- -0.107 -0.829 0.382 RESID 41 (G): -2.332 ----- ----- 0.502 ----- -0.105 RESID 42 (V): -1.748 0.100 ----- 0.921 0.609 0.673 RESID 43 (W): 1.389 0.472 ----- 0.997 0.630 0.717 RESID 44 (T): -4.251 0.045 ----- -1.297 1.879 0.981 RESID 45 (Y): -5.586 0.248 ----- 0.703 1.678 0.293 RESID 46 (D): 5.602 0.166 ----- -0.119 -0.701 -0.736 RESID 47 (D): 0.824 -0.356 ----- -0.397 0.831 -0.025 RESID 48 (A): -1.802 -0.027 ----- 0.568 -0.366 0.292 RESID 49 (T): -8.429 -0.163 ----- -0.086 -0.463 -0.766 RESID 50 (K): 4.058 -0.709 ----- 1.185 -4.562 -0.496 RESID 51 (T): -5.205 0.237 ----- 1.587 3.017 -0.534 RESID 52 (F): 0.571 0.760 ----- 0.663 3.003 0.775 RESID 53 (T): -4.267 0.633 ----- -0.835 1.648 0.834 RESID 54 (V): -5.272 -0.230 ----- -0.980 -1.506 -0.369 RESID 55 (T): -1.480 0.123 ----- -0.104 1.500 0.181 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 53 Average Difference: 0.248 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 58 Average Difference: 0.028 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 54 Average Difference: -0.155 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 50 Average Difference: -0.032 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 54 Average Difference: -0.152 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.895 0.155 RESID 2 (Q): CA 55.600 55.600 55.816 -0.216 RESID 2 (Q): CB 30.700 30.700 31.894 -1.194 RESID 2 (Q): H 8.410 8.410 7.750 0.660 RESID 3 (Y): N 124.000 124.000 122.374 1.626 RESID 3 (Y): HA 5.360 5.360 5.085 0.275 RESID 3 (Y): CA 57.100 57.100 56.768 0.332 RESID 3 (Y): CB 43.600 43.600 41.959 1.641 RESID 3 (Y): H 9.070 9.070 8.834 0.236 RESID 4 (K): N 122.500 122.500 122.981 -0.481 RESID 4 (K): HA 5.220 5.220 4.741 0.479 RESID 4 (K): CA 55.000 55.000 54.619 0.381 RESID 4 (K): CB 36.000 36.000 32.822 3.178 RESID 4 (K): H 9.100 9.100 9.244 -0.144 RESID 5 (L): N 126.400 126.400 129.691 -3.291 RESID 5 (L): HA 4.970 4.970 5.155 -0.185 RESID 5 (L): CA 52.800 52.800 53.981 -1.181 RESID 5 (L): CB 42.600 42.600 43.602 -1.002 RESID 5 (L): H 8.620 8.620 8.023 0.597 RESID 6 (V): N 127.000 127.000 126.687 0.313 RESID 6 (V): HA 4.160 4.160 4.892 -0.732 RESID 6 (V): CA 62.300 62.300 60.464 1.836 RESID 6 (V): CB 32.700 32.700 34.981 -2.281 RESID 6 (V): H 9.190 9.190 9.229 -0.039 RESID 7 (I): N 125.400 125.400 124.139 1.261 RESID 7 (I): HA 4.090 4.090 4.394 -0.304 RESID 7 (I): CA 60.700 60.700 60.645 0.055 RESID 7 (I): CB 39.000 39.000 38.361 0.639 RESID 7 (I): H 8.800 8.800 8.362 0.438 RESID 8 (N): N 128.900 128.900 125.777 3.123 RESID 8 (N): HA 5.280 5.280 4.944 0.336 RESID 8 (N): CA 50.800 50.800 52.841 -2.041 RESID 8 (N): CB 38.100 38.100 38.080 0.020 RESID 8 (N): H 8.990 8.990 8.075 0.915 RESID 9 (G): N 110.200 110.200 107.093 3.107 RESID 9 (G): CA 44.700 44.700 44.292 0.408 RESID 9 (G): H 7.920 7.920 7.666 0.254 RESID 10 (K): N 120.700 120.700 119.154 1.546 RESID 10 (K): HA 4.060 4.060 4.237 -0.177 RESID 10 (K): CA 59.200 59.200 58.500 0.700 RESID 10 (K): CB 32.900 32.900 32.857 0.043 RESID 10 (K): H 9.520 9.520 8.534 0.986 RESID 11 (T): N 108.900 108.900 109.975 -1.075 RESID 11 (T): HA 4.360 4.360 4.283 0.077 RESID 11 (T): CA 62.000 62.000 61.788 0.212 RESID 11 (T): CB 69.800 69.800 69.657 0.143 RESID 11 (T): H 8.790 8.790 7.958 0.832 RESID 12 (L): N 125.700 125.700 124.085 1.615 RESID 12 (L): HA 4.440 4.440 4.385 0.055 RESID 12 (L): CA 55.000 55.000 55.529 -0.529 RESID 12 (L): CB 43.300 43.300 42.887 0.413 RESID 12 (L): H 7.580 7.580 7.920 -0.340 RESID 13 (K): N 123.500 123.500 124.603 -1.103 RESID 13 (K): HA 5.120 5.120 5.184 -0.064 RESID 13 (K): CA 53.900 53.900 55.844 -1.944 RESID 13 (K): CB 34.800 34.800 33.931 0.869 RESID 13 (K): H 8.140 8.140 8.463 -0.323 RESID 14 (G): N 109.100 109.100 110.927 -1.827 RESID 14 (G): CA 45.200 45.200 45.499 -0.299 RESID 14 (G): H 8.340 8.340 8.062 0.278 RESID 15 (E): N 118.200 118.200 119.737 -1.537 RESID 15 (E): HA 5.600 5.600 5.112 0.488 RESID 15 (E): CA 54.500 54.500 55.739 -1.239 RESID 15 (E): CB 33.800 33.800 33.144 0.656 RESID 15 (E): H 8.390 8.390 8.472 -0.082 RESID 16 (T): N 115.600 115.600 122.401 -6.801 RESID 16 (T): HA 4.730 4.730 4.609 0.121 RESID 16 (T): CA 60.600 60.600 61.903 -1.303 RESID 16 (T): CB 69.500 69.500 68.731 0.769 RESID 16 (T): H 8.820 8.820 9.178 -0.358 RESID 17 (T): N 111.800 111.800 118.847 -7.047 RESID 17 (T): HA 5.790 5.790 5.235 0.555 RESID 17 (T): CA 59.800 59.800 60.882 -1.082 RESID 17 (T): CB 73.100 73.100 70.388 2.712 RESID 17 (T): H 8.140 8.140 8.501 -0.361 RESID 18 (T): N 115.100 115.100 115.865 -0.765 RESID 18 (T): HA 4.640 4.640 4.544 0.096 RESID 18 (T): CA 61.900 61.900 60.715 1.185 RESID 18 (T): CB 70.000 70.000 70.123 -0.123 RESID 18 (T): H 8.930 8.930 8.473 0.457 RESID 19 (K): N 124.300 124.300 119.784 4.516 RESID 19 (K): HA 5.330 5.330 4.961 0.369 RESID 19 (K): CA 55.000 55.000 54.838 0.162 RESID 19 (K): CB 33.800 33.800 34.695 -0.895 RESID 19 (K): H 7.950 7.950 8.340 -0.390 RESID 20 (A): N 124.600 124.600 122.946 1.654 RESID 20 (A): HA 4.780 4.780 4.496 0.284 RESID 20 (A): CA 50.900 50.900 51.507 -0.607 RESID 20 (A): CB 23.800 23.800 21.235 2.565 RESID 20 (A): H 9.110 9.110 8.282 0.828 RESID 21 (V): N 115.300 115.300 118.854 -3.554 RESID 21 (V): HA 4.110 4.110 3.865 0.245 RESID 21 (V): CA 63.300 63.300 64.692 -1.392 RESID 21 (V): CB 32.200 32.200 31.683 0.517 RESID 21 (V): H 8.480 8.480 8.542 -0.062 RESID 22 (D): N 115.200 115.200 114.410 0.790 RESID 22 (D): HA 4.710 4.710 4.875 -0.165 RESID 22 (D): CA 52.400 52.400 52.984 -0.584 RESID 22 (D): CB 42.200 42.200 41.505 0.695 RESID 22 (D): H 7.310 7.310 7.688 -0.378 RESID 23 (A): N 121.000 121.000 122.786 -1.786 RESID 23 (A): HA 3.340 3.340 3.605 -0.265 RESID 23 (A): CA 54.900 54.900 55.196 -0.296 RESID 23 (A): CB 17.500 17.500 18.603 -1.103 RESID 23 (A): H 8.370 8.370 8.763 -0.393 RESID 24 (E): N 118.900 118.900 117.640 1.260 RESID 24 (E): HA 3.860 3.860 3.958 -0.098 RESID 24 (E): CA 59.700 59.700 59.084 0.616 RESID 24 (E): CB 29.100 29.100 29.058 0.042 RESID 24 (E): H 8.410 8.410 8.860 -0.450 RESID 25 (T): N 117.400 117.400 115.902 1.498 RESID 25 (T): HA 3.670 3.670 4.050 -0.380 RESID 25 (T): CA 66.800 66.800 65.785 1.015 RESID 25 (T): CB 68.000 68.000 68.747 -0.747 RESID 25 (T): H 8.380 8.380 7.726 0.654 RESID 26 (A): N 125.100 125.100 123.666 1.434 RESID 26 (A): HA 3.190 3.190 3.510 -0.320 RESID 26 (A): CA 55.000 55.000 54.248 0.752 RESID 26 (A): CB 17.300 17.300 17.350 -0.050 RESID 26 (A): H 7.220 7.220 7.454 -0.234 RESID 27 (E): N 117.400 117.400 117.985 -0.585 RESID 27 (E): HA 2.590 2.590 3.666 -1.076 RESID 27 (E): CA 59.700 59.700 59.302 0.398 RESID 27 (E): CB 29.200 29.200 29.371 -0.171 RESID 27 (E): H 8.370 8.370 8.363 0.007 RESID 28 (K): N 116.300 116.300 119.007 -2.707 RESID 28 (K): HA 3.670 3.670 4.006 -0.336 RESID 28 (K): CA 59.600 59.600 58.746 0.854 RESID 28 (K): CB 32.200 32.200 32.556 -0.356 RESID 28 (K): H 7.170 7.170 7.415 -0.245 RESID 29 (A): N 122.000 122.000 121.866 0.134 RESID 29 (A): HA 4.090 4.090 3.943 0.147 RESID 29 (A): CA 54.700 54.700 54.699 0.001 RESID 29 (A): CB 17.500 17.500 18.224 -0.725 RESID 29 (A): H 7.200 7.200 7.279 -0.079 RESID 30 (F): N 119.600 119.600 116.544 3.056 RESID 30 (F): HA 4.780 4.780 4.190 0.590 RESID 30 (F): CA 56.600 56.600 59.937 -3.337 RESID 30 (F): CB 37.400 37.400 38.293 -0.893 RESID 30 (F): H 8.610 8.610 8.204 0.406 RESID 31 (K): N 122.800 122.800 117.166 5.634 RESID 31 (K): HA 4.090 4.090 4.220 -0.130 RESID 31 (K): CA 59.700 59.700 58.142 1.558 RESID 31 (K): CB 31.600 31.600 31.989 -0.389 RESID 31 (K): H 9.030 9.030 7.505 1.525 RESID 32 (Q): N 119.600 119.600 119.471 0.129 RESID 32 (Q): HA 4.030 4.030 4.171 -0.141 RESID 32 (Q): CA 58.700 58.700 58.715 -0.015 RESID 32 (Q): CB 28.100 28.100 28.872 -0.772 RESID 32 (Q): H 7.510 7.510 7.422 0.088 RESID 33 (Y): N 120.400 120.400 121.896 -1.496 RESID 33 (Y): HA 4.250 4.250 4.004 0.246 RESID 33 (Y): CA 61.800 61.800 61.763 0.037 RESID 33 (Y): CB 38.700 38.700 38.391 0.310 RESID 33 (Y): H 8.080 8.080 7.717 0.363 RESID 34 (A): N 122.300 122.300 119.422 2.878 RESID 34 (A): HA 3.780 3.780 3.833 -0.053 RESID 34 (A): CA 56.100 56.100 55.672 0.428 RESID 34 (A): CB 17.700 17.700 18.371 -0.671 RESID 34 (A): H 9.210 9.210 8.107 1.103 RESID 35 (N): N 117.700 117.700 117.300 0.400 RESID 35 (N): HA 4.460 4.460 4.452 0.008 RESID 35 (N): CA 57.000 57.000 56.115 0.885 RESID 35 (N): CB 39.000 39.000 38.050 0.950 RESID 35 (N): H 8.390 8.390 8.073 0.317 RESID 36 (D): N 121.100 121.100 119.385 1.715 RESID 36 (D): HA 4.360 4.360 4.447 -0.087 RESID 36 (D): CA 56.700 56.700 56.600 0.100 RESID 36 (D): CB 40.000 40.000 40.765 -0.765 RESID 36 (D): H 8.830 8.830 8.554 0.276 RESID 37 (N): N 115.200 115.200 114.176 1.024 RESID 37 (N): HA 4.610 4.610 4.735 -0.125 RESID 37 (N): CA 53.700 53.700 52.894 0.806 RESID 37 (N): CB 40.000 40.000 39.393 0.607 RESID 37 (N): H 7.390 7.390 7.624 -0.234 RESID 38 (G): N 108.200 108.200 108.997 -0.797 RESID 38 (G): CA 46.400 46.400 45.645 0.755 RESID 38 (G): H 7.800 7.800 8.167 -0.367 RESID 39 (V): N 120.800 120.800 119.657 1.143 RESID 39 (V): HA 4.140 4.140 4.469 -0.329 RESID 39 (V): CA 61.700 61.700 60.778 0.922 RESID 39 (V): CB 33.300 33.300 31.896 1.404 RESID 39 (V): H 8.120 8.120 8.041 0.079 RESID 40 (D): N 128.000 128.000 126.696 1.304 RESID 40 (D): HA 4.890 4.890 4.743 0.147 RESID 40 (D): CA 52.800 52.800 52.465 0.335 RESID 40 (D): CB 43.100 43.100 44.231 -1.131 RESID 40 (D): H 8.770 8.770 8.049 0.721 RESID 41 (G): N 107.100 107.100 107.565 -0.465 RESID 41 (G): CA 45.400 45.400 44.997 0.403 RESID 41 (G): H 7.910 7.910 7.878 0.032 RESID 42 (V): N 120.300 120.300 122.249 -1.949 RESID 42 (V): HA 4.380 4.380 4.178 0.202 RESID 42 (V): CA 62.100 62.100 61.767 0.333 RESID 42 (V): CB 33.400 33.400 32.694 0.706 RESID 42 (V): H 8.250 8.250 7.699 0.551 RESID 43 (W): N 130.700 130.700 129.532 1.168 RESID 43 (W): HA 5.360 5.360 4.835 0.525 RESID 43 (W): CA 57.600 57.600 56.721 0.879 RESID 43 (W): CB 30.200 30.200 30.366 -0.166 RESID 43 (W): H 9.360 9.360 8.671 0.689 RESID 44 (T): N 114.500 114.500 117.152 -2.652 RESID 44 (T): HA 4.830 4.830 4.868 -0.038 RESID 44 (T): CA 60.300 60.300 61.079 -0.779 RESID 44 (T): CB 72.100 72.100 71.112 0.988 RESID 44 (T): H 9.400 9.400 9.086 0.314 RESID 45 (Y): N 120.100 120.100 120.365 -0.265 RESID 45 (Y): HA 4.970 4.970 4.746 0.224 RESID 45 (Y): CA 57.000 57.000 57.082 -0.082 RESID 45 (Y): CB 41.600 41.600 39.980 1.620 RESID 45 (Y): H 8.580 8.580 8.129 0.451 RESID 46 (D): N 128.300 128.300 121.930 6.370 RESID 46 (D): HA 4.580 4.580 4.450 0.130 RESID 46 (D): CA 51.900 51.900 51.846 0.054 RESID 46 (D): CB 43.100 43.100 44.190 -1.090 RESID 46 (D): H 7.580 7.580 8.388 -0.808 RESID 47 (D): N 124.800 124.800 123.995 0.805 RESID 47 (D): HA 4.110 4.110 4.396 -0.286 RESID 47 (D): CA 56.500 56.500 56.447 0.053 RESID 47 (D): CB 42.100 42.100 41.106 0.994 RESID 47 (D): H 8.590 8.590 8.396 0.194 RESID 48 (A): N 119.700 119.700 120.762 -1.062 RESID 48 (A): HA 4.090 4.090 4.075 0.015 RESID 48 (A): CA 55.000 55.000 54.166 0.834 RESID 48 (A): CB 18.300 18.300 19.106 -0.806 RESID 48 (A): H 8.340 8.340 7.959 0.381 RESID 49 (T): N 103.200 103.200 110.626 -7.426 RESID 49 (T): HA 4.390 4.390 4.521 -0.131 RESID 49 (T): CA 60.200 60.200 60.306 -0.106 RESID 49 (T): CB 70.000 70.000 70.732 -0.732 RESID 49 (T): H 7.000 7.000 7.455 -0.455 RESID 50 (K): N 123.100 123.100 118.480 4.620 RESID 50 (K): HA 4.190 4.190 4.899 -0.709 RESID 50 (K): CA 56.600 56.600 56.098 0.502 RESID 50 (K): CB 28.600 28.600 33.612 -5.012 RESID 50 (K): H 7.860 7.860 8.398 -0.538 RESID 51 (T): N 111.200 111.200 115.953 -4.753 RESID 51 (T): HA 5.490 5.490 5.087 0.403 RESID 51 (T): CA 62.300 62.300 61.010 1.290 RESID 51 (T): CB 72.100 72.100 70.197 1.903 RESID 51 (T): H 7.390 7.390 7.959 -0.569 RESID 52 (F): N 131.000 131.000 125.696 5.304 RESID 52 (F): HA 5.630 5.630 5.342 0.288 RESID 52 (F): CA 57.300 57.300 55.892 1.408 RESID 52 (F): CB 42.600 42.600 42.796 -0.196 RESID 52 (F): H 10.390 10.390 9.342 1.048 RESID 53 (T): N 117.400 117.400 118.680 -1.280 RESID 53 (T): HA 5.270 5.270 5.355 -0.085 RESID 53 (T): CA 61.200 61.200 61.427 -0.227 RESID 53 (T): CB 71.000 71.000 71.754 -0.754 RESID 53 (T): H 9.180 9.180 8.587 0.593 RESID 54 (V): N 123.000 123.000 124.524 -1.524 RESID 54 (V): HA 4.460 4.460 4.472 -0.012 RESID 54 (V): CA 58.100 58.100 59.674 -1.574 RESID 54 (V): CB 32.300 32.300 33.929 -1.629 RESID 54 (V): H 8.280 8.280 8.027 0.253 RESID 55 (T): N 123.900 123.900 123.255 0.645 RESID 55 (T): HA 4.700 4.700 4.577 0.123 RESID 55 (T): CA 61.200 61.200 59.978 1.222 RESID 55 (T): CB 70.700 70.700 70.339 0.361 RESID 55 (T): H 8.320 8.320 8.364 -0.044 N HA C CA CB H RESID 3 (Y): 1.626 0.275 ----- 0.332 1.641 0.236 RESID 4 (K): -0.481 0.479 ----- 0.381 3.178 -0.144 RESID 5 (L): -3.291 -0.185 ----- -1.181 -1.002 0.597 RESID 6 (V): 0.313 -0.732 ----- 1.836 -2.281 -0.039 RESID 7 (I): 1.261 -0.304 ----- 0.055 0.639 0.438 RESID 8 (N): 3.123 0.336 ----- -2.041 0.020 0.915 RESID 9 (G): 3.107 ----- ----- 0.408 ----- 0.254 RESID 10 (K): 1.546 -0.177 ----- 0.700 0.043 0.986 RESID 11 (T): -1.075 0.077 ----- 0.212 0.143 0.832 RESID 12 (L): 1.615 0.055 ----- -0.529 0.413 -0.340 RESID 13 (K): -1.103 -0.064 ----- -1.944 0.869 -0.323 RESID 14 (G): -1.827 ----- ----- -0.299 ----- 0.278 RESID 15 (E): -1.537 0.488 ----- -1.239 0.656 -0.082 RESID 16 (T): -6.801 0.121 ----- -1.303 0.769 -0.358 RESID 17 (T): -7.047 0.555 ----- -1.082 2.712 -0.361 RESID 18 (T): -0.765 0.096 ----- 1.185 -0.123 0.457 RESID 19 (K): 4.516 0.369 ----- 0.162 -0.895 -0.390 RESID 20 (A): 1.654 0.284 ----- -0.607 2.565 0.828 RESID 21 (V): -3.554 0.245 ----- -1.392 0.517 -0.062 RESID 22 (D): 0.790 -0.165 ----- -0.584 0.695 -0.378 RESID 23 (A): -1.786 -0.265 ----- -0.296 -1.103 -0.393 RESID 24 (E): 1.260 -0.098 ----- 0.616 0.042 -0.450 RESID 25 (T): 1.498 -0.380 ----- 1.015 -0.747 0.654 RESID 26 (A): 1.434 -0.320 ----- 0.752 -0.050 -0.234 RESID 27 (E): -0.585 -1.076 ----- 0.398 -0.171 0.007 RESID 28 (K): -2.707 -0.336 ----- 0.854 -0.356 -0.245 RESID 29 (A): 0.134 0.147 ----- 0.001 -0.725 -0.079 RESID 30 (F): 3.056 0.590 ----- -3.337 -0.893 0.406 RESID 31 (K): 5.634 -0.130 ----- 1.558 -0.389 1.525 RESID 32 (Q): 0.129 -0.141 ----- -0.015 -0.772 0.088 RESID 33 (Y): -1.496 0.246 ----- 0.037 0.310 0.363 RESID 34 (A): 2.878 -0.053 ----- 0.428 -0.671 1.103 RESID 35 (N): 0.400 0.008 ----- 0.885 0.950 0.317 RESID 36 (D): 1.715 -0.087 ----- 0.100 -0.765 0.276 RESID 37 (N): 1.024 -0.125 ----- 0.806 0.607 -0.234 RESID 38 (G): -0.797 ----- ----- 0.755 ----- -0.367 RESID 39 (V): 1.143 -0.329 ----- 0.922 1.404 0.079 RESID 40 (D): 1.304 0.147 ----- 0.335 -1.131 0.721 RESID 41 (G): -0.465 ----- ----- 0.403 ----- 0.032 RESID 42 (V): -1.949 0.202 ----- 0.333 0.706 0.551 RESID 43 (W): 1.168 0.525 ----- 0.879 -0.166 0.689 RESID 44 (T): -2.652 -0.038 ----- -0.779 0.988 0.314 RESID 45 (Y): -0.265 0.224 ----- -0.082 1.620 0.451 RESID 46 (D): 6.370 0.130 ----- 0.054 -1.090 -0.808 RESID 47 (D): 0.805 -0.286 ----- 0.053 0.994 0.194 RESID 48 (A): -1.062 0.015 ----- 0.834 -0.806 0.381 RESID 49 (T): -7.426 -0.131 ----- -0.106 -0.732 -0.455 RESID 50 (K): 4.620 -0.709 ----- 0.502 -5.012 -0.538 RESID 51 (T): -4.753 0.403 ----- 1.290 1.903 -0.569 RESID 52 (F): 5.304 0.288 ----- 1.408 -0.196 1.048 RESID 53 (T): -1.280 -0.085 ----- -0.227 -0.754 0.593 RESID 54 (V): -1.524 -0.012 ----- -1.574 -1.629 0.253 RESID 55 (T): 0.645 0.123 ----- 1.222 0.361 -0.044 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 53 Average Difference: -0.073 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 58 Average Difference: -0.017 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 54 Average Difference: -0.053 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 50 Average Difference: -0.022 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 54 Average Difference: -0.178 +/- 0.506 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.886 0.164 RESID 2 (Q): CA 55.600 55.600 54.345 1.255 RESID 2 (Q): CB 30.700 30.700 30.415 0.285 RESID 2 (Q): H 8.410 8.410 8.063 0.347 RESID 3 (Y): N 124.000 124.000 122.527 1.473 RESID 3 (Y): HA 5.360 5.360 5.217 0.143 RESID 3 (Y): CA 57.100 57.100 57.469 -0.370 RESID 3 (Y): CB 43.600 43.600 40.411 3.189 RESID 3 (Y): H 9.070 9.070 8.160 0.910 RESID 4 (K): N 122.500 122.500 121.480 1.020 RESID 4 (K): HA 5.220 5.220 4.858 0.362 RESID 4 (K): CA 55.000 55.000 54.837 0.163 RESID 4 (K): CB 36.000 36.000 35.235 0.765 RESID 4 (K): H 9.100 9.100 9.115 -0.015 RESID 5 (L): N 126.400 126.400 127.110 -0.710 RESID 5 (L): HA 4.970 4.970 5.131 -0.161 RESID 5 (L): CA 52.800 52.800 53.388 -0.588 RESID 5 (L): CB 42.600 42.600 46.460 -3.860 RESID 5 (L): H 8.620 8.620 8.022 0.598 RESID 6 (V): N 127.000 127.000 124.874 2.126 RESID 6 (V): HA 4.160 4.160 4.341 -0.181 RESID 6 (V): CA 62.300 62.300 61.517 0.783 RESID 6 (V): CB 32.700 32.700 33.967 -1.267 RESID 6 (V): H 9.190 9.190 7.838 1.352 RESID 7 (I): N 125.400 125.400 128.611 -3.211 RESID 7 (I): HA 4.090 4.090 4.180 -0.090 RESID 7 (I): CA 60.700 60.700 60.894 -0.194 RESID 7 (I): CB 39.000 39.000 38.636 0.364 RESID 7 (I): H 8.800 8.800 8.418 0.382 RESID 8 (N): N 128.900 128.900 127.528 1.372 RESID 8 (N): HA 5.280 5.280 5.001 0.279 RESID 8 (N): CA 50.800 50.800 52.325 -1.525 RESID 8 (N): CB 38.100 38.100 38.689 -0.589 RESID 8 (N): H 8.990 8.990 8.058 0.932 RESID 9 (G): N 110.200 110.200 107.092 3.108 RESID 9 (G): CA 44.700 44.700 44.318 0.382 RESID 9 (G): H 7.920 7.920 8.191 -0.271 RESID 10 (K): N 120.700 120.700 122.128 -1.428 RESID 10 (K): HA 4.060 4.060 4.004 0.056 RESID 10 (K): CA 59.200 59.200 58.609 0.591 RESID 10 (K): CB 32.900 32.900 32.522 0.378 RESID 10 (K): H 9.520 9.520 8.672 0.848 RESID 11 (T): N 108.900 108.900 108.670 0.230 RESID 11 (T): HA 4.360 4.360 4.284 0.076 RESID 11 (T): CA 62.000 62.000 62.659 -0.659 RESID 11 (T): CB 69.800 69.800 69.263 0.537 RESID 11 (T): H 8.790 8.790 7.490 1.300 RESID 12 (L): N 125.700 125.700 123.784 1.916 RESID 12 (L): HA 4.440 4.440 4.603 -0.163 RESID 12 (L): CA 55.000 55.000 54.045 0.955 RESID 12 (L): CB 43.300 43.300 43.571 -0.271 RESID 12 (L): H 7.580 7.580 7.766 -0.186 RESID 13 (K): N 123.500 123.500 125.229 -1.729 RESID 13 (K): HA 5.120 5.120 4.859 0.261 RESID 13 (K): CA 53.900 53.900 55.365 -1.465 RESID 13 (K): CB 34.800 34.800 35.301 -0.501 RESID 13 (K): H 8.140 8.140 8.523 -0.383 RESID 14 (G): N 109.100 109.100 111.497 -2.397 RESID 14 (G): CA 45.200 45.200 45.904 -0.704 RESID 14 (G): H 8.340 8.340 8.679 -0.339 RESID 15 (E): N 118.200 118.200 118.965 -0.765 RESID 15 (E): HA 5.600 5.600 4.643 0.957 RESID 15 (E): CA 54.500 54.500 55.653 -1.153 RESID 15 (E): CB 33.800 33.800 33.127 0.673 RESID 15 (E): H 8.390 8.390 8.268 0.122 RESID 16 (T): N 115.600 115.600 114.808 0.792 RESID 16 (T): HA 4.730 4.730 4.606 0.124 RESID 16 (T): CA 60.600 60.600 61.761 -1.161 RESID 16 (T): CB 69.500 69.500 69.397 0.103 RESID 16 (T): H 8.820 8.820 8.366 0.454 RESID 17 (T): N 111.800 111.800 115.220 -3.420 RESID 17 (T): HA 5.790 5.790 5.196 0.594 RESID 17 (T): CA 59.800 59.800 60.857 -1.057 RESID 17 (T): CB 73.100 73.100 72.062 1.038 RESID 17 (T): H 8.140 8.140 8.298 -0.158 RESID 18 (T): N 115.100 115.100 113.712 1.388 RESID 18 (T): HA 4.640 4.640 4.538 0.102 RESID 18 (T): CA 61.900 61.900 61.419 0.481 RESID 18 (T): CB 70.000 70.000 69.084 0.916 RESID 18 (T): H 8.930 8.930 8.475 0.455 RESID 19 (K): N 124.300 124.300 120.202 4.098 RESID 19 (K): HA 5.330 5.330 4.894 0.436 RESID 19 (K): CA 55.000 55.000 55.839 -0.839 RESID 19 (K): CB 33.800 33.800 34.712 -0.912 RESID 19 (K): H 7.950 7.950 8.235 -0.285 RESID 20 (A): N 124.600 124.600 127.175 -2.575 RESID 20 (A): HA 4.780 4.780 4.786 -0.006 RESID 20 (A): CA 50.900 50.900 51.690 -0.789 RESID 20 (A): CB 23.800 23.800 21.557 2.243 RESID 20 (A): H 9.110 9.110 9.097 0.013 RESID 21 (V): N 115.300 115.300 120.036 -4.736 RESID 21 (V): HA 4.110 4.110 3.917 0.193 RESID 21 (V): CA 63.300 63.300 65.105 -1.805 RESID 21 (V): CB 32.200 32.200 30.878 1.322 RESID 21 (V): H 8.480 8.480 8.679 -0.199 RESID 22 (D): N 115.200 115.200 113.137 2.063 RESID 22 (D): HA 4.710 4.710 4.893 -0.183 RESID 22 (D): CA 52.400 52.400 52.478 -0.078 RESID 22 (D): CB 42.200 42.200 41.702 0.498 RESID 22 (D): H 7.310 7.310 7.709 -0.399 RESID 23 (A): N 121.000 121.000 121.469 -0.469 RESID 23 (A): HA 3.340 3.340 3.733 -0.393 RESID 23 (A): CA 54.900 54.900 54.903 -0.003 RESID 23 (A): CB 17.500 17.500 18.583 -1.083 RESID 23 (A): H 8.370 8.370 8.752 -0.382 RESID 24 (E): N 118.900 118.900 118.967 -0.067 RESID 24 (E): HA 3.860 3.860 3.870 -0.010 RESID 24 (E): CA 59.700 59.700 58.984 0.716 RESID 24 (E): CB 29.100 29.100 28.241 0.859 RESID 24 (E): H 8.410 8.410 8.464 -0.054 RESID 25 (T): N 117.400 117.400 115.965 1.435 RESID 25 (T): HA 3.670 3.670 4.044 -0.374 RESID 25 (T): CA 66.800 66.800 66.136 0.664 RESID 25 (T): CB 68.000 68.000 68.409 -0.409 RESID 25 (T): H 8.380 8.380 8.780 -0.400 RESID 26 (A): N 125.100 125.100 123.854 1.246 RESID 26 (A): HA 3.190 3.190 3.891 -0.701 RESID 26 (A): CA 55.000 55.000 54.182 0.818 RESID 26 (A): CB 17.300 17.300 17.730 -0.430 RESID 26 (A): H 7.220 7.220 7.237 -0.017 RESID 27 (E): N 117.400 117.400 118.493 -1.093 RESID 27 (E): HA 2.590 2.590 3.755 -1.165 RESID 27 (E): CA 59.700 59.700 60.006 -0.306 RESID 27 (E): CB 29.200 29.200 29.381 -0.181 RESID 27 (E): H 8.370 8.370 8.209 0.161 RESID 28 (K): N 116.300 116.300 118.868 -2.568 RESID 28 (K): HA 3.670 3.670 3.971 -0.301 RESID 28 (K): CA 59.600 59.600 59.047 0.552 RESID 28 (K): CB 32.200 32.200 31.803 0.397 RESID 28 (K): H 7.170 7.170 7.509 -0.339 RESID 29 (A): N 122.000 122.000 122.871 -0.871 RESID 29 (A): HA 4.090 4.090 4.030 0.060 RESID 29 (A): CA 54.700 54.700 54.741 -0.041 RESID 29 (A): CB 17.500 17.500 18.200 -0.699 RESID 29 (A): H 7.200 7.200 7.276 -0.076 RESID 30 (F): N 119.600 119.600 117.502 2.098 RESID 30 (F): HA 4.780 4.780 4.131 0.649 RESID 30 (F): CA 56.600 56.600 61.022 -4.422 RESID 30 (F): CB 37.400 37.400 38.354 -0.954 RESID 30 (F): H 8.610 8.610 8.411 0.199 RESID 31 (K): N 122.800 122.800 117.719 5.081 RESID 31 (K): HA 4.090 4.090 3.551 0.539 RESID 31 (K): CA 59.700 59.700 58.263 1.437 RESID 31 (K): CB 31.600 31.600 31.705 -0.105 RESID 31 (K): H 9.030 9.030 7.728 1.302 RESID 32 (Q): N 119.600 119.600 119.911 -0.311 RESID 32 (Q): HA 4.030 4.030 3.967 0.063 RESID 32 (Q): CA 58.700 58.700 59.270 -0.570 RESID 32 (Q): CB 28.100 28.100 28.337 -0.237 RESID 32 (Q): H 7.510 7.510 7.972 -0.462 RESID 33 (Y): N 120.400 120.400 119.167 1.233 RESID 33 (Y): HA 4.250 4.250 4.372 -0.122 RESID 33 (Y): CA 61.800 61.800 60.673 1.127 RESID 33 (Y): CB 38.700 38.700 38.256 0.444 RESID 33 (Y): H 8.080 8.080 7.975 0.105 RESID 34 (A): N 122.300 122.300 122.711 -0.411 RESID 34 (A): HA 3.780 3.780 4.083 -0.303 RESID 34 (A): CA 56.100 56.100 55.261 0.839 RESID 34 (A): CB 17.700 17.700 18.622 -0.922 RESID 34 (A): H 9.210 9.210 8.092 1.118 RESID 35 (N): N 117.700 117.700 117.240 0.460 RESID 35 (N): HA 4.460 4.460 4.474 -0.014 RESID 35 (N): CA 57.000 57.000 55.925 1.075 RESID 35 (N): CB 39.000 39.000 38.049 0.951 RESID 35 (N): H 8.390 8.390 7.922 0.468 RESID 36 (D): N 121.100 121.100 120.603 0.497 RESID 36 (D): HA 4.360 4.360 4.380 -0.020 RESID 36 (D): CA 56.700 56.700 56.869 -0.169 RESID 36 (D): CB 40.000 40.000 40.157 -0.157 RESID 36 (D): H 8.830 8.830 8.211 0.619 RESID 37 (N): N 115.200 115.200 114.111 1.089 RESID 37 (N): HA 4.610 4.610 4.722 -0.112 RESID 37 (N): CA 53.700 53.700 53.053 0.647 RESID 37 (N): CB 40.000 40.000 39.230 0.770 RESID 37 (N): H 7.390 7.390 7.515 -0.125 RESID 38 (G): N 108.200 108.200 108.711 -0.511 RESID 38 (G): CA 46.400 46.400 46.123 0.277 RESID 38 (G): H 7.800 7.800 8.135 -0.335 RESID 39 (V): N 120.800 120.800 120.969 -0.169 RESID 39 (V): HA 4.140 4.140 4.741 -0.601 RESID 39 (V): CA 61.700 61.700 61.746 -0.046 RESID 39 (V): CB 33.300 33.300 32.148 1.152 RESID 39 (V): H 8.120 8.120 7.997 0.123 RESID 40 (D): N 128.000 128.000 127.573 0.427 RESID 40 (D): HA 4.890 4.890 5.165 -0.275 RESID 40 (D): CA 52.800 52.800 52.427 0.373 RESID 40 (D): CB 43.100 43.100 44.905 -1.805 RESID 40 (D): H 8.770 8.770 8.067 0.703 RESID 41 (G): N 107.100 107.100 108.628 -1.528 RESID 41 (G): CA 45.400 45.400 45.272 0.128 RESID 41 (G): H 7.910 7.910 8.343 -0.433 RESID 42 (V): N 120.300 120.300 123.378 -3.078 RESID 42 (V): HA 4.380 4.380 4.372 0.008 RESID 42 (V): CA 62.100 62.100 62.255 -0.155 RESID 42 (V): CB 33.400 33.400 32.782 0.618 RESID 42 (V): H 8.250 8.250 8.236 0.014 RESID 43 (W): N 130.700 130.700 129.163 1.537 RESID 43 (W): HA 5.360 5.360 5.723 -0.363 RESID 43 (W): CA 57.600 57.600 56.042 1.558 RESID 43 (W): CB 30.200 30.200 31.974 -1.774 RESID 43 (W): H 9.360 9.360 8.737 0.623 RESID 44 (T): N 114.500 114.500 112.695 1.805 RESID 44 (T): HA 4.830 4.830 4.730 0.100 RESID 44 (T): CA 60.300 60.300 60.591 -0.291 RESID 44 (T): CB 72.100 72.100 71.584 0.516 RESID 44 (T): H 9.400 9.400 8.831 0.569 RESID 45 (Y): N 120.100 120.100 122.925 -2.825 RESID 45 (Y): HA 4.970 4.970 4.274 0.696 RESID 45 (Y): CA 57.000 57.000 57.059 -0.059 RESID 45 (Y): CB 41.600 41.600 41.201 0.399 RESID 45 (Y): H 8.580 8.580 8.468 0.112 RESID 46 (D): N 128.300 128.300 128.946 -0.646 RESID 46 (D): HA 4.580 4.580 4.507 0.073 RESID 46 (D): CA 51.900 51.900 52.097 -0.197 RESID 46 (D): CB 43.100 43.100 41.740 1.360 RESID 46 (D): H 7.580 7.580 7.816 -0.236 RESID 47 (D): N 124.800 124.800 125.202 -0.402 RESID 47 (D): HA 4.110 4.110 4.345 -0.235 RESID 47 (D): CA 56.500 56.500 56.745 -0.245 RESID 47 (D): CB 42.100 42.100 40.354 1.746 RESID 47 (D): H 8.590 8.590 8.138 0.452 RESID 48 (A): N 119.700 119.700 123.009 -3.309 RESID 48 (A): HA 4.090 4.090 4.083 0.007 RESID 48 (A): CA 55.000 55.000 54.660 0.341 RESID 48 (A): CB 18.300 18.300 18.833 -0.533 RESID 48 (A): H 8.340 8.340 8.154 0.186 RESID 49 (T): N 103.200 103.200 108.076 -4.876 RESID 49 (T): HA 4.390 4.390 4.557 -0.167 RESID 49 (T): CA 60.200 60.200 60.930 -0.730 RESID 49 (T): CB 70.000 70.000 69.305 0.695 RESID 49 (T): H 7.000 7.000 7.720 -0.720 RESID 50 (K): N 123.100 123.100 119.949 3.151 RESID 50 (K): HA 4.190 4.190 3.978 0.212 RESID 50 (K): CA 56.600 56.600 57.662 -1.062 RESID 50 (K): CB 28.600 28.600 29.252 -0.652 RESID 50 (K): H 7.860 7.860 7.782 0.078 RESID 51 (T): N 111.200 111.200 114.959 -3.759 RESID 51 (T): HA 5.490 5.490 5.426 0.064 RESID 51 (T): CA 62.300 62.300 61.638 0.662 RESID 51 (T): CB 72.100 72.100 71.509 0.591 RESID 51 (T): H 7.390 7.390 7.366 0.024 RESID 52 (F): N 131.000 131.000 125.971 5.029 RESID 52 (F): HA 5.630 5.630 5.230 0.400 RESID 52 (F): CA 57.300 57.300 55.936 1.364 RESID 52 (F): CB 42.600 42.600 42.391 0.209 RESID 52 (F): H 10.390 10.390 9.428 0.962 RESID 53 (T): N 117.400 117.400 116.550 0.850 RESID 53 (T): HA 5.270 5.270 4.447 0.823 RESID 53 (T): CA 61.200 61.200 61.904 -0.704 RESID 53 (T): CB 71.000 71.000 70.893 0.107 RESID 53 (T): H 9.180 9.180 8.416 0.764 RESID 54 (V): N 123.000 123.000 127.071 -4.071 RESID 54 (V): HA 4.460 4.460 3.710 0.750 RESID 54 (V): CA 58.100 58.100 59.339 -1.239 RESID 54 (V): CB 32.300 32.300 32.854 -0.554 RESID 54 (V): H 8.280 8.280 7.681 0.599 RESID 55 (T): N 123.900 123.900 122.870 1.030 RESID 55 (T): HA 4.700 4.700 4.583 0.117 RESID 55 (T): CA 61.200 61.200 59.368 1.832 RESID 55 (T): CB 70.700 70.700 70.581 0.119 RESID 55 (T): H 8.320 8.320 7.823 0.497 N HA C CA CB H RESID 3 (Y): 1.473 0.143 ----- -0.370 3.189 0.910 RESID 4 (K): 1.020 0.362 ----- 0.163 0.765 -0.015 RESID 5 (L): -0.710 -0.161 ----- -0.588 -3.860 0.598 RESID 6 (V): 2.126 -0.181 ----- 0.783 -1.267 1.352 RESID 7 (I): -3.211 -0.090 ----- -0.194 0.364 0.382 RESID 8 (N): 1.372 0.279 ----- -1.525 -0.589 0.932 RESID 9 (G): 3.108 ----- ----- 0.382 ----- -0.271 RESID 10 (K): -1.428 0.056 ----- 0.591 0.378 0.848 RESID 11 (T): 0.230 0.076 ----- -0.659 0.537 1.300 RESID 12 (L): 1.916 -0.163 ----- 0.955 -0.271 -0.186 RESID 13 (K): -1.729 0.261 ----- -1.465 -0.501 -0.383 RESID 14 (G): -2.397 ----- ----- -0.704 ----- -0.339 RESID 15 (E): -0.765 0.957 ----- -1.153 0.673 0.122 RESID 16 (T): 0.792 0.124 ----- -1.161 0.103 0.454 RESID 17 (T): -3.420 0.594 ----- -1.057 1.038 -0.158 RESID 18 (T): 1.388 0.102 ----- 0.481 0.916 0.455 RESID 19 (K): 4.098 0.436 ----- -0.839 -0.912 -0.285 RESID 20 (A): -2.575 -0.006 ----- -0.789 2.243 0.013 RESID 21 (V): -4.736 0.193 ----- -1.805 1.322 -0.199 RESID 22 (D): 2.063 -0.183 ----- -0.078 0.498 -0.399 RESID 23 (A): -0.469 -0.393 ----- -0.003 -1.083 -0.382 RESID 24 (E): -0.067 -0.010 ----- 0.716 0.859 -0.054 RESID 25 (T): 1.435 -0.374 ----- 0.664 -0.409 -0.400 RESID 26 (A): 1.246 -0.701 ----- 0.818 -0.430 -0.017 RESID 27 (E): -1.093 -1.165 ----- -0.306 -0.181 0.161 RESID 28 (K): -2.568 -0.301 ----- 0.552 0.397 -0.339 RESID 29 (A): -0.871 0.060 ----- -0.041 -0.699 -0.076 RESID 30 (F): 2.098 0.649 ----- -4.422 -0.954 0.199 RESID 31 (K): 5.081 0.539 ----- 1.437 -0.105 1.302 RESID 32 (Q): -0.311 0.063 ----- -0.570 -0.237 -0.462 RESID 33 (Y): 1.233 -0.122 ----- 1.127 0.444 0.105 RESID 34 (A): -0.411 -0.303 ----- 0.839 -0.922 1.118 RESID 35 (N): 0.460 -0.014 ----- 1.075 0.951 0.468 RESID 36 (D): 0.497 -0.020 ----- -0.169 -0.157 0.619 RESID 37 (N): 1.089 -0.112 ----- 0.647 0.770 -0.125 RESID 38 (G): -0.511 ----- ----- 0.277 ----- -0.335 RESID 39 (V): -0.169 -0.601 ----- -0.046 1.152 0.123 RESID 40 (D): 0.427 -0.275 ----- 0.373 -1.805 0.703 RESID 41 (G): -1.528 ----- ----- 0.128 ----- -0.433 RESID 42 (V): -3.078 0.008 ----- -0.155 0.618 0.014 RESID 43 (W): 1.537 -0.363 ----- 1.558 -1.774 0.623 RESID 44 (T): 1.805 0.100 ----- -0.291 0.516 0.569 RESID 45 (Y): -2.825 0.696 ----- -0.059 0.399 0.112 RESID 46 (D): -0.646 0.073 ----- -0.197 1.360 -0.236 RESID 47 (D): -0.402 -0.235 ----- -0.245 1.746 0.452 RESID 48 (A): -3.309 0.007 ----- 0.341 -0.533 0.186 RESID 49 (T): -4.876 -0.167 ----- -0.730 0.695 -0.720 RESID 50 (K): 3.151 0.212 ----- -1.062 -0.652 0.078 RESID 51 (T): -3.759 0.064 ----- 0.662 0.591 0.024 RESID 52 (F): 5.029 0.400 ----- 1.364 0.209 0.962 RESID 53 (T): 0.850 0.823 ----- -0.704 0.107 0.764 RESID 54 (V): -4.071 0.750 ----- -1.239 -0.554 0.599 RESID 55 (T): 1.030 0.117 ----- 1.832 0.119 0.497 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 53 Average Difference: 0.102 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 58 Average Difference: -0.053 +/- 0.378 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: 1.037 ppm Count: 54 Average Difference: 0.067 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 50 Average Difference: -0.107 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 54 Average Difference: -0.214 +/- 0.513 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.363 0.687 RESID 2 (Q): CA 55.600 55.600 55.856 -0.256 RESID 2 (Q): CB 30.700 30.700 32.143 -1.443 RESID 2 (Q): H 8.410 8.410 8.038 0.372 RESID 3 (Y): N 124.000 124.000 124.735 -0.735 RESID 3 (Y): HA 5.360 5.360 5.188 0.172 RESID 3 (Y): CA 57.100 57.100 56.850 0.250 RESID 3 (Y): CB 43.600 43.600 40.514 3.086 RESID 3 (Y): H 9.070 9.070 9.430 -0.360 RESID 4 (K): N 122.500 122.500 123.640 -1.140 RESID 4 (K): HA 5.220 5.220 5.052 0.168 RESID 4 (K): CA 55.000 55.000 54.640 0.360 RESID 4 (K): CB 36.000 36.000 36.099 -0.099 RESID 4 (K): H 9.100 9.100 8.760 0.340 RESID 5 (L): N 126.400 126.400 125.669 0.731 RESID 5 (L): HA 4.970 4.970 5.034 -0.064 RESID 5 (L): CA 52.800 52.800 53.674 -0.874 RESID 5 (L): CB 42.600 42.600 46.935 -4.335 RESID 5 (L): H 8.620 8.620 8.921 -0.301 RESID 6 (V): N 127.000 127.000 124.163 2.837 RESID 6 (V): HA 4.160 4.160 4.313 -0.153 RESID 6 (V): CA 62.300 62.300 61.469 0.831 RESID 6 (V): CB 32.700 32.700 33.697 -0.997 RESID 6 (V): H 9.190 9.190 8.148 1.042 RESID 7 (I): N 125.400 125.400 129.049 -3.649 RESID 7 (I): HA 4.090 4.090 4.100 -0.010 RESID 7 (I): CA 60.700 60.700 61.261 -0.561 RESID 7 (I): CB 39.000 39.000 37.822 1.178 RESID 7 (I): H 8.800 8.800 8.615 0.185 RESID 8 (N): N 128.900 128.900 127.567 1.333 RESID 8 (N): HA 5.280 5.280 4.990 0.290 RESID 8 (N): CA 50.800 50.800 52.341 -1.541 RESID 8 (N): CB 38.100 38.100 38.477 -0.377 RESID 8 (N): H 8.990 8.990 8.087 0.903 RESID 9 (G): N 110.200 110.200 108.116 2.084 RESID 9 (G): CA 44.700 44.700 44.309 0.391 RESID 9 (G): H 7.920 7.920 8.034 -0.114 RESID 10 (K): N 120.700 120.700 121.774 -1.074 RESID 10 (K): HA 4.060 4.060 4.035 0.025 RESID 10 (K): CA 59.200 59.200 58.800 0.400 RESID 10 (K): CB 32.900 32.900 32.427 0.473 RESID 10 (K): H 9.520 9.520 8.664 0.856 RESID 11 (T): N 108.900 108.900 108.068 0.832 RESID 11 (T): HA 4.360 4.360 4.333 0.027 RESID 11 (T): CA 62.000 62.000 62.341 -0.341 RESID 11 (T): CB 69.800 69.800 69.263 0.537 RESID 11 (T): H 8.790 8.790 7.514 1.276 RESID 12 (L): N 125.700 125.700 123.772 1.928 RESID 12 (L): HA 4.440 4.440 4.652 -0.212 RESID 12 (L): CA 55.000 55.000 54.010 0.990 RESID 12 (L): CB 43.300 43.300 43.379 -0.079 RESID 12 (L): H 7.580 7.580 7.750 -0.170 RESID 13 (K): N 123.500 123.500 125.746 -2.246 RESID 13 (K): HA 5.120 5.120 5.261 -0.141 RESID 13 (K): CA 53.900 53.900 55.169 -1.269 RESID 13 (K): CB 34.800 34.800 35.482 -0.682 RESID 13 (K): H 8.140 8.140 8.505 -0.365 RESID 14 (G): N 109.100 109.100 111.084 -1.984 RESID 14 (G): CA 45.200 45.200 45.767 -0.567 RESID 14 (G): H 8.340 8.340 8.948 -0.608 RESID 15 (E): N 118.200 118.200 119.048 -0.848 RESID 15 (E): HA 5.600 5.600 4.907 0.693 RESID 15 (E): CA 54.500 54.500 55.453 -0.953 RESID 15 (E): CB 33.800 33.800 33.359 0.441 RESID 15 (E): H 8.390 8.390 8.471 -0.081 RESID 16 (T): N 115.600 115.600 113.663 1.937 RESID 16 (T): HA 4.730 4.730 4.612 0.118 RESID 16 (T): CA 60.600 60.600 61.901 -1.301 RESID 16 (T): CB 69.500 69.500 70.069 -0.569 RESID 16 (T): H 8.820 8.820 8.435 0.385 RESID 17 (T): N 111.800 111.800 115.057 -3.257 RESID 17 (T): HA 5.790 5.790 5.529 0.261 RESID 17 (T): CA 59.800 59.800 60.533 -0.733 RESID 17 (T): CB 73.100 73.100 72.418 0.682 RESID 17 (T): H 8.140 8.140 8.250 -0.110 RESID 18 (T): N 115.100 115.100 114.450 0.650 RESID 18 (T): HA 4.640 4.640 4.646 -0.006 RESID 18 (T): CA 61.900 61.900 61.596 0.304 RESID 18 (T): CB 70.000 70.000 71.077 -1.077 RESID 18 (T): H 8.930 8.930 9.070 -0.140 RESID 19 (K): N 124.300 124.300 121.328 2.972 RESID 19 (K): HA 5.330 5.330 4.753 0.577 RESID 19 (K): CA 55.000 55.000 55.463 -0.463 RESID 19 (K): CB 33.800 33.800 34.612 -0.812 RESID 19 (K): H 7.950 7.950 8.408 -0.458 RESID 20 (A): N 124.600 124.600 126.101 -1.501 RESID 20 (A): HA 4.780 4.780 4.755 0.025 RESID 20 (A): CA 50.900 50.900 51.456 -0.556 RESID 20 (A): CB 23.800 23.800 21.667 2.133 RESID 20 (A): H 9.110 9.110 8.511 0.599 RESID 21 (V): N 115.300 115.300 118.001 -2.701 RESID 21 (V): HA 4.110 4.110 3.904 0.206 RESID 21 (V): CA 63.300 63.300 64.314 -1.014 RESID 21 (V): CB 32.200 32.200 31.508 0.692 RESID 21 (V): H 8.480 8.480 8.797 -0.317 RESID 22 (D): N 115.200 115.200 114.078 1.122 RESID 22 (D): HA 4.710 4.710 4.906 -0.196 RESID 22 (D): CA 52.400 52.400 52.179 0.221 RESID 22 (D): CB 42.200 42.200 42.560 -0.360 RESID 22 (D): H 7.310 7.310 7.696 -0.386 RESID 23 (A): N 121.000 121.000 120.642 0.358 RESID 23 (A): HA 3.340 3.340 3.601 -0.261 RESID 23 (A): CA 54.900 54.900 54.198 0.702 RESID 23 (A): CB 17.500 17.500 18.630 -1.130 RESID 23 (A): H 8.370 8.370 8.678 -0.308 RESID 24 (E): N 118.900 118.900 120.209 -1.309 RESID 24 (E): HA 3.860 3.860 4.020 -0.160 RESID 24 (E): CA 59.700 59.700 58.682 1.018 RESID 24 (E): CB 29.100 29.100 29.224 -0.123 RESID 24 (E): H 8.410 8.410 8.104 0.306 RESID 25 (T): N 117.400 117.400 116.140 1.260 RESID 25 (T): HA 3.670 3.670 3.961 -0.291 RESID 25 (T): CA 66.800 66.800 65.773 1.027 RESID 25 (T): CB 68.000 68.000 68.856 -0.856 RESID 25 (T): H 8.380 8.380 8.880 -0.500 RESID 26 (A): N 125.100 125.100 122.155 2.945 RESID 26 (A): HA 3.190 3.190 3.959 -0.769 RESID 26 (A): CA 55.000 55.000 54.365 0.634 RESID 26 (A): CB 17.300 17.300 18.046 -0.746 RESID 26 (A): H 7.220 7.220 7.447 -0.227 RESID 27 (E): N 117.400 117.400 118.327 -0.927 RESID 27 (E): HA 2.590 2.590 3.765 -1.175 RESID 27 (E): CA 59.700 59.700 59.756 -0.056 RESID 27 (E): CB 29.200 29.200 29.322 -0.122 RESID 27 (E): H 8.370 8.370 8.013 0.357 RESID 28 (K): N 116.300 116.300 118.857 -2.557 RESID 28 (K): HA 3.670 3.670 3.998 -0.328 RESID 28 (K): CA 59.600 59.600 59.170 0.430 RESID 28 (K): CB 32.200 32.200 32.080 0.120 RESID 28 (K): H 7.170 7.170 7.505 -0.335 RESID 29 (A): N 122.000 122.000 122.034 -0.034 RESID 29 (A): HA 4.090 4.090 4.212 -0.122 RESID 29 (A): CA 54.700 54.700 54.393 0.307 RESID 29 (A): CB 17.500 17.500 18.165 -0.665 RESID 29 (A): H 7.200 7.200 7.416 -0.216 RESID 30 (F): N 119.600 119.600 118.453 1.147 RESID 30 (F): HA 4.780 4.780 4.281 0.499 RESID 30 (F): CA 56.600 56.600 59.986 -3.386 RESID 30 (F): CB 37.400 37.400 38.923 -1.523 RESID 30 (F): H 8.610 8.610 8.292 0.318 RESID 31 (K): N 122.800 122.800 118.696 4.104 RESID 31 (K): HA 4.090 4.090 3.572 0.518 RESID 31 (K): CA 59.700 59.700 58.796 0.904 RESID 31 (K): CB 31.600 31.600 31.425 0.175 RESID 31 (K): H 9.030 9.030 8.304 0.726 RESID 32 (Q): N 119.600 119.600 118.832 0.768 RESID 32 (Q): HA 4.030 4.030 3.960 0.070 RESID 32 (Q): CA 58.700 58.700 59.303 -0.603 RESID 32 (Q): CB 28.100 28.100 28.515 -0.415 RESID 32 (Q): H 7.510 7.510 7.634 -0.124 RESID 33 (Y): N 120.400 120.400 119.586 0.814 RESID 33 (Y): HA 4.250 4.250 4.157 0.093 RESID 33 (Y): CA 61.800 61.800 61.019 0.781 RESID 33 (Y): CB 38.700 38.700 38.252 0.448 RESID 33 (Y): H 8.080 8.080 7.849 0.231 RESID 34 (A): N 122.300 122.300 121.808 0.492 RESID 34 (A): HA 3.780 3.780 4.192 -0.412 RESID 34 (A): CA 56.100 56.100 55.250 0.850 RESID 34 (A): CB 17.700 17.700 18.624 -0.924 RESID 34 (A): H 9.210 9.210 8.096 1.114 RESID 35 (N): N 117.700 117.700 117.720 -0.020 RESID 35 (N): HA 4.460 4.460 4.479 -0.019 RESID 35 (N): CA 57.000 57.000 55.827 1.173 RESID 35 (N): CB 39.000 39.000 38.084 0.916 RESID 35 (N): H 8.390 8.390 8.168 0.222 RESID 36 (D): N 121.100 121.100 120.785 0.315 RESID 36 (D): HA 4.360 4.360 4.413 -0.053 RESID 36 (D): CA 56.700 56.700 56.769 -0.069 RESID 36 (D): CB 40.000 40.000 40.320 -0.320 RESID 36 (D): H 8.830 8.830 8.711 0.119 RESID 37 (N): N 115.200 115.200 114.127 1.073 RESID 37 (N): HA 4.610 4.610 4.713 -0.103 RESID 37 (N): CA 53.700 53.700 53.607 0.093 RESID 37 (N): CB 40.000 40.000 39.440 0.560 RESID 37 (N): H 7.390 7.390 7.585 -0.195 RESID 38 (G): N 108.200 108.200 107.037 1.163 RESID 38 (G): CA 46.400 46.400 45.410 0.990 RESID 38 (G): H 7.800 7.800 7.943 -0.143 RESID 39 (V): N 120.800 120.800 121.273 -0.473 RESID 39 (V): HA 4.140 4.140 4.500 -0.360 RESID 39 (V): CA 61.700 61.700 62.029 -0.329 RESID 39 (V): CB 33.300 33.300 32.144 1.156 RESID 39 (V): H 8.120 8.120 8.018 0.102 RESID 40 (D): N 128.000 128.000 127.446 0.554 RESID 40 (D): HA 4.890 4.890 4.989 -0.099 RESID 40 (D): CA 52.800 52.800 52.821 -0.021 RESID 40 (D): CB 43.100 43.100 44.893 -1.793 RESID 40 (D): H 8.770 8.770 8.453 0.317 RESID 41 (G): N 107.100 107.100 108.648 -1.548 RESID 41 (G): CA 45.400 45.400 45.187 0.213 RESID 41 (G): H 7.910 7.910 8.371 -0.461 RESID 42 (V): N 120.300 120.300 123.422 -3.122 RESID 42 (V): HA 4.380 4.380 4.351 0.029 RESID 42 (V): CA 62.100 62.100 62.251 -0.151 RESID 42 (V): CB 33.400 33.400 32.350 1.050 RESID 42 (V): H 8.250 8.250 8.196 0.054 RESID 43 (W): N 130.700 130.700 129.081 1.619 RESID 43 (W): HA 5.360 5.360 5.608 -0.248 RESID 43 (W): CA 57.600 57.600 56.024 1.576 RESID 43 (W): CB 30.200 30.200 32.267 -2.067 RESID 43 (W): H 9.360 9.360 8.723 0.637 RESID 44 (T): N 114.500 114.500 113.729 0.771 RESID 44 (T): HA 4.830 4.830 4.768 0.062 RESID 44 (T): CA 60.300 60.300 60.845 -0.545 RESID 44 (T): CB 72.100 72.100 71.491 0.609 RESID 44 (T): H 9.400 9.400 8.864 0.536 RESID 45 (Y): N 120.100 120.100 121.186 -1.086 RESID 45 (Y): HA 4.970 4.970 4.401 0.569 RESID 45 (Y): CA 57.000 57.000 57.351 -0.351 RESID 45 (Y): CB 41.600 41.600 41.858 -0.258 RESID 45 (Y): H 8.580 8.580 8.372 0.208 RESID 46 (D): N 128.300 128.300 128.022 0.278 RESID 46 (D): HA 4.580 4.580 4.471 0.109 RESID 46 (D): CA 51.900 51.900 51.771 0.129 RESID 46 (D): CB 43.100 43.100 41.456 1.644 RESID 46 (D): H 7.580 7.580 7.770 -0.190 RESID 47 (D): N 124.800 124.800 125.089 -0.289 RESID 47 (D): HA 4.110 4.110 4.180 -0.070 RESID 47 (D): CA 56.500 56.500 56.576 -0.076 RESID 47 (D): CB 42.100 42.100 40.222 1.878 RESID 47 (D): H 8.590 8.590 8.068 0.522 RESID 48 (A): N 119.700 119.700 123.240 -3.540 RESID 48 (A): HA 4.090 4.090 4.077 0.013 RESID 48 (A): CA 55.000 55.000 54.472 0.528 RESID 48 (A): CB 18.300 18.300 18.933 -0.633 RESID 48 (A): H 8.340 8.340 7.944 0.396 RESID 49 (T): N 103.200 103.200 106.573 -3.373 RESID 49 (T): HA 4.390 4.390 4.501 -0.111 RESID 49 (T): CA 60.200 60.200 60.996 -0.796 RESID 49 (T): CB 70.000 70.000 69.775 0.225 RESID 49 (T): H 7.000 7.000 7.680 -0.680 RESID 50 (K): N 123.100 123.100 119.142 3.958 RESID 50 (K): HA 4.190 4.190 4.074 0.116 RESID 50 (K): CA 56.600 56.600 57.579 -0.979 RESID 50 (K): CB 28.600 28.600 30.068 -1.468 RESID 50 (K): H 7.860 7.860 7.665 0.195 RESID 51 (T): N 111.200 111.200 115.059 -3.859 RESID 51 (T): HA 5.490 5.490 5.257 0.233 RESID 51 (T): CA 62.300 62.300 61.766 0.534 RESID 51 (T): CB 72.100 72.100 70.435 1.665 RESID 51 (T): H 7.390 7.390 7.371 0.019 RESID 52 (F): N 131.000 131.000 127.322 3.678 RESID 52 (F): HA 5.630 5.630 5.063 0.567 RESID 52 (F): CA 57.300 57.300 56.615 0.685 RESID 52 (F): CB 42.600 42.600 41.306 1.294 RESID 52 (F): H 10.390 10.390 9.307 1.083 RESID 53 (T): N 117.400 117.400 115.145 2.255 RESID 53 (T): HA 5.270 5.270 4.468 0.802 RESID 53 (T): CA 61.200 61.200 61.728 -0.528 RESID 53 (T): CB 71.000 71.000 71.202 -0.202 RESID 53 (T): H 9.180 9.180 8.525 0.655 RESID 54 (V): N 123.000 123.000 126.341 -3.341 RESID 54 (V): HA 4.460 4.460 3.992 0.468 RESID 54 (V): CA 58.100 58.100 59.016 -0.916 RESID 54 (V): CB 32.300 32.300 33.243 -0.943 RESID 54 (V): H 8.280 8.280 7.704 0.576 RESID 55 (T): N 123.900 123.900 123.180 0.720 RESID 55 (T): HA 4.700 4.700 4.662 0.038 RESID 55 (T): CA 61.200 61.200 60.585 0.615 RESID 55 (T): CB 70.700 70.700 70.893 -0.193 RESID 55 (T): H 8.320 8.320 7.865 0.455 N HA C CA CB H RESID 3 (Y): -0.735 0.172 ----- 0.250 3.086 -0.360 RESID 4 (K): -1.140 0.168 ----- 0.360 -0.099 0.340 RESID 5 (L): 0.731 -0.064 ----- -0.874 -4.335 -0.301 RESID 6 (V): 2.837 -0.153 ----- 0.831 -0.997 1.042 RESID 7 (I): -3.649 -0.010 ----- -0.561 1.178 0.185 RESID 8 (N): 1.333 0.290 ----- -1.541 -0.377 0.903 RESID 9 (G): 2.084 ----- ----- 0.391 ----- -0.114 RESID 10 (K): -1.074 0.025 ----- 0.400 0.473 0.856 RESID 11 (T): 0.832 0.027 ----- -0.341 0.537 1.276 RESID 12 (L): 1.928 -0.212 ----- 0.990 -0.079 -0.170 RESID 13 (K): -2.246 -0.141 ----- -1.269 -0.682 -0.365 RESID 14 (G): -1.984 ----- ----- -0.567 ----- -0.608 RESID 15 (E): -0.848 0.693 ----- -0.953 0.441 -0.081 RESID 16 (T): 1.937 0.118 ----- -1.301 -0.569 0.385 RESID 17 (T): -3.257 0.261 ----- -0.733 0.682 -0.110 RESID 18 (T): 0.650 -0.006 ----- 0.304 -1.077 -0.140 RESID 19 (K): 2.972 0.577 ----- -0.463 -0.812 -0.458 RESID 20 (A): -1.501 0.025 ----- -0.556 2.133 0.599 RESID 21 (V): -2.701 0.206 ----- -1.014 0.692 -0.317 RESID 22 (D): 1.122 -0.196 ----- 0.221 -0.360 -0.386 RESID 23 (A): 0.358 -0.261 ----- 0.702 -1.130 -0.308 RESID 24 (E): -1.309 -0.160 ----- 1.018 -0.123 0.306 RESID 25 (T): 1.260 -0.291 ----- 1.027 -0.856 -0.500 RESID 26 (A): 2.945 -0.769 ----- 0.634 -0.746 -0.227 RESID 27 (E): -0.927 -1.175 ----- -0.056 -0.122 0.357 RESID 28 (K): -2.557 -0.328 ----- 0.430 0.120 -0.335 RESID 29 (A): -0.034 -0.122 ----- 0.307 -0.665 -0.216 RESID 30 (F): 1.147 0.499 ----- -3.386 -1.523 0.318 RESID 31 (K): 4.104 0.518 ----- 0.904 0.175 0.726 RESID 32 (Q): 0.768 0.070 ----- -0.603 -0.415 -0.124 RESID 33 (Y): 0.814 0.093 ----- 0.781 0.448 0.231 RESID 34 (A): 0.492 -0.412 ----- 0.850 -0.924 1.114 RESID 35 (N): -0.020 -0.019 ----- 1.173 0.916 0.222 RESID 36 (D): 0.315 -0.053 ----- -0.069 -0.320 0.119 RESID 37 (N): 1.073 -0.103 ----- 0.093 0.560 -0.195 RESID 38 (G): 1.163 ----- ----- 0.990 ----- -0.143 RESID 39 (V): -0.473 -0.360 ----- -0.329 1.156 0.102 RESID 40 (D): 0.554 -0.099 ----- -0.021 -1.793 0.317 RESID 41 (G): -1.548 ----- ----- 0.213 ----- -0.461 RESID 42 (V): -3.122 0.029 ----- -0.151 1.050 0.054 RESID 43 (W): 1.619 -0.248 ----- 1.576 -2.067 0.637 RESID 44 (T): 0.771 0.062 ----- -0.545 0.609 0.536 RESID 45 (Y): -1.086 0.569 ----- -0.351 -0.258 0.208 RESID 46 (D): 0.278 0.109 ----- 0.129 1.644 -0.190 RESID 47 (D): -0.289 -0.070 ----- -0.076 1.878 0.522 RESID 48 (A): -3.540 0.013 ----- 0.528 -0.633 0.396 RESID 49 (T): -3.373 -0.111 ----- -0.796 0.225 -0.680 RESID 50 (K): 3.958 0.116 ----- -0.979 -1.468 0.195 RESID 51 (T): -3.859 0.233 ----- 0.534 1.665 0.019 RESID 52 (F): 3.678 0.567 ----- 0.685 1.294 1.083 RESID 53 (T): 2.255 0.802 ----- -0.528 -0.202 0.655 RESID 54 (V): -3.341 0.468 ----- -0.916 -0.943 0.576 RESID 55 (T): 0.720 0.038 ----- 0.615 -0.193 0.455 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 53 Average Difference: -0.002 +/- 2.072 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 58 Average Difference: -0.041 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 54 Average Difference: 0.043 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 50 Average Difference: 0.085 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 54 Average Difference: -0.154 +/- 0.477 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.877 0.173 RESID 2 (Q): CA 55.600 55.600 54.462 1.138 RESID 2 (Q): CB 30.700 30.700 30.248 0.452 RESID 2 (Q): H 8.410 8.410 8.099 0.311 RESID 3 (Y): N 124.000 124.000 123.518 0.482 RESID 3 (Y): HA 5.360 5.360 5.135 0.225 RESID 3 (Y): CA 57.100 57.100 57.143 -0.043 RESID 3 (Y): CB 43.600 43.600 41.670 1.929 RESID 3 (Y): H 9.070 9.070 8.971 0.099 RESID 4 (K): N 122.500 122.500 121.854 0.646 RESID 4 (K): HA 5.220 5.220 4.979 0.240 RESID 4 (K): CA 55.000 55.000 55.279 -0.279 RESID 4 (K): CB 36.000 36.000 36.572 -0.572 RESID 4 (K): H 9.100 9.100 8.567 0.533 RESID 5 (L): N 126.400 126.400 125.804 0.596 RESID 5 (L): HA 4.970 4.970 4.774 0.196 RESID 5 (L): CA 52.800 52.800 53.282 -0.482 RESID 5 (L): CB 42.600 42.600 46.670 -4.070 RESID 5 (L): H 8.620 8.620 8.613 0.007 RESID 6 (V): N 127.000 127.000 124.155 2.845 RESID 6 (V): HA 4.160 4.160 4.315 -0.155 RESID 6 (V): CA 62.300 62.300 61.817 0.483 RESID 6 (V): CB 32.700 32.700 33.165 -0.465 RESID 6 (V): H 9.190 9.190 8.126 1.064 RESID 7 (I): N 125.400 125.400 128.747 -3.347 RESID 7 (I): HA 4.090 4.090 4.074 0.016 RESID 7 (I): CA 60.700 60.700 61.244 -0.544 RESID 7 (I): CB 39.000 39.000 38.199 0.801 RESID 7 (I): H 8.800 8.800 8.677 0.123 RESID 8 (N): N 128.900 128.900 127.591 1.309 RESID 8 (N): HA 5.280 5.280 5.004 0.276 RESID 8 (N): CA 50.800 50.800 52.300 -1.500 RESID 8 (N): CB 38.100 38.100 38.933 -0.833 RESID 8 (N): H 8.990 8.990 8.027 0.963 RESID 9 (G): N 110.200 110.200 108.095 2.105 RESID 9 (G): CA 44.700 44.700 44.383 0.317 RESID 9 (G): H 7.920 7.920 8.160 -0.240 RESID 10 (K): N 120.700 120.700 121.930 -1.230 RESID 10 (K): HA 4.060 4.060 4.081 -0.021 RESID 10 (K): CA 59.200 59.200 58.921 0.279 RESID 10 (K): CB 32.900 32.900 32.508 0.392 RESID 10 (K): H 9.520 9.520 8.683 0.837 RESID 11 (T): N 108.900 108.900 109.207 -0.307 RESID 11 (T): HA 4.360 4.360 4.339 0.021 RESID 11 (T): CA 62.000 62.000 62.586 -0.586 RESID 11 (T): CB 69.800 69.800 69.477 0.323 RESID 11 (T): H 8.790 8.790 8.045 0.745 RESID 12 (L): N 125.700 125.700 123.952 1.748 RESID 12 (L): HA 4.440 4.440 4.600 -0.160 RESID 12 (L): CA 55.000 55.000 54.310 0.689 RESID 12 (L): CB 43.300 43.300 43.412 -0.112 RESID 12 (L): H 7.580 7.580 7.743 -0.163 RESID 13 (K): N 123.500 123.500 125.861 -2.361 RESID 13 (K): HA 5.120 5.120 5.019 0.101 RESID 13 (K): CA 53.900 53.900 55.403 -1.503 RESID 13 (K): CB 34.800 34.800 35.167 -0.367 RESID 13 (K): H 8.140 8.140 8.526 -0.386 RESID 14 (G): N 109.100 109.100 111.585 -2.485 RESID 14 (G): CA 45.200 45.200 45.435 -0.235 RESID 14 (G): H 8.340 8.340 8.789 -0.449 RESID 15 (E): N 118.200 118.200 119.065 -0.865 RESID 15 (E): HA 5.600 5.600 4.637 0.963 RESID 15 (E): CA 54.500 54.500 55.958 -1.458 RESID 15 (E): CB 33.800 33.800 33.391 0.409 RESID 15 (E): H 8.390 8.390 8.403 -0.013 RESID 16 (T): N 115.600 115.600 117.166 -1.566 RESID 16 (T): HA 4.730 4.730 4.847 -0.117 RESID 16 (T): CA 60.600 60.600 60.507 0.093 RESID 16 (T): CB 69.500 69.500 69.854 -0.354 RESID 16 (T): H 8.820 8.820 8.402 0.418 RESID 17 (T): N 111.800 111.800 114.231 -2.431 RESID 17 (T): HA 5.790 5.790 5.147 0.643 RESID 17 (T): CA 59.800 59.800 60.776 -0.976 RESID 17 (T): CB 73.100 73.100 71.983 1.117 RESID 17 (T): H 8.140 8.140 8.262 -0.122 RESID 18 (T): N 115.100 115.100 113.861 1.239 RESID 18 (T): HA 4.640 4.640 4.554 0.086 RESID 18 (T): CA 61.900 61.900 60.927 0.973 RESID 18 (T): CB 70.000 70.000 69.260 0.740 RESID 18 (T): H 8.930 8.930 8.498 0.432 RESID 19 (K): N 124.300 124.300 121.620 2.680 RESID 19 (K): HA 5.330 5.330 4.884 0.446 RESID 19 (K): CA 55.000 55.000 55.519 -0.519 RESID 19 (K): CB 33.800 33.800 33.958 -0.158 RESID 19 (K): H 7.950 7.950 8.257 -0.307 RESID 20 (A): N 124.600 124.600 125.852 -1.252 RESID 20 (A): HA 4.780 4.780 4.698 0.082 RESID 20 (A): CA 50.900 50.900 51.016 -0.116 RESID 20 (A): CB 23.800 23.800 21.647 2.153 RESID 20 (A): H 9.110 9.110 8.482 0.628 RESID 21 (V): N 115.300 115.300 119.866 -4.566 RESID 21 (V): HA 4.110 4.110 3.728 0.382 RESID 21 (V): CA 63.300 63.300 64.328 -1.028 RESID 21 (V): CB 32.200 32.200 31.615 0.585 RESID 21 (V): H 8.480 8.480 8.885 -0.405 RESID 22 (D): N 115.200 115.200 112.861 2.339 RESID 22 (D): HA 4.710 4.710 4.904 -0.194 RESID 22 (D): CA 52.400 52.400 52.367 0.033 RESID 22 (D): CB 42.200 42.200 42.211 -0.010 RESID 22 (D): H 7.310 7.310 7.641 -0.331 RESID 23 (A): N 121.000 121.000 120.521 0.479 RESID 23 (A): HA 3.340 3.340 3.742 -0.402 RESID 23 (A): CA 54.900 54.900 54.787 0.113 RESID 23 (A): CB 17.500 17.500 18.430 -0.930 RESID 23 (A): H 8.370 8.370 8.699 -0.329 RESID 24 (E): N 118.900 118.900 119.249 -0.349 RESID 24 (E): HA 3.860 3.860 3.948 -0.088 RESID 24 (E): CA 59.700 59.700 59.226 0.474 RESID 24 (E): CB 29.100 29.100 29.335 -0.235 RESID 24 (E): H 8.410 8.410 8.261 0.149 RESID 25 (T): N 117.400 117.400 115.238 2.162 RESID 25 (T): HA 3.670 3.670 3.993 -0.323 RESID 25 (T): CA 66.800 66.800 66.150 0.650 RESID 25 (T): CB 68.000 68.000 68.624 -0.624 RESID 25 (T): H 8.380 8.380 8.908 -0.528 RESID 26 (A): N 125.100 125.100 123.286 1.814 RESID 26 (A): HA 3.190 3.190 4.116 -0.926 RESID 26 (A): CA 55.000 55.000 54.149 0.851 RESID 26 (A): CB 17.300 17.300 18.207 -0.908 RESID 26 (A): H 7.220 7.220 7.329 -0.109 RESID 27 (E): N 117.400 117.400 119.048 -1.648 RESID 27 (E): HA 2.590 2.590 3.751 -1.161 RESID 27 (E): CA 59.700 59.700 59.297 0.403 RESID 27 (E): CB 29.200 29.200 29.347 -0.147 RESID 27 (E): H 8.370 8.370 7.923 0.447 RESID 28 (K): N 116.300 116.300 118.498 -2.198 RESID 28 (K): HA 3.670 3.670 4.069 -0.399 RESID 28 (K): CA 59.600 59.600 58.748 0.852 RESID 28 (K): CB 32.200 32.200 32.330 -0.129 RESID 28 (K): H 7.170 7.170 7.389 -0.219 RESID 29 (A): N 122.000 122.000 123.163 -1.163 RESID 29 (A): HA 4.090 4.090 4.096 -0.006 RESID 29 (A): CA 54.700 54.700 54.612 0.088 RESID 29 (A): CB 17.500 17.500 18.346 -0.846 RESID 29 (A): H 7.200 7.200 7.256 -0.056 RESID 30 (F): N 119.600 119.600 117.529 2.071 RESID 30 (F): HA 4.780 4.780 4.129 0.651 RESID 30 (F): CA 56.600 56.600 60.666 -4.066 RESID 30 (F): CB 37.400 37.400 38.499 -1.099 RESID 30 (F): H 8.610 8.610 8.569 0.041 RESID 31 (K): N 122.800 122.800 116.947 5.853 RESID 31 (K): HA 4.090 4.090 3.499 0.591 RESID 31 (K): CA 59.700 59.700 58.495 1.205 RESID 31 (K): CB 31.600 31.600 31.701 -0.101 RESID 31 (K): H 9.030 9.030 7.521 1.509 RESID 32 (Q): N 119.600 119.600 119.315 0.285 RESID 32 (Q): HA 4.030 4.030 3.974 0.056 RESID 32 (Q): CA 58.700 58.700 59.485 -0.785 RESID 32 (Q): CB 28.100 28.100 28.285 -0.184 RESID 32 (Q): H 7.510 7.510 8.008 -0.498 RESID 33 (Y): N 120.400 120.400 118.948 1.452 RESID 33 (Y): HA 4.250 4.250 4.232 0.018 RESID 33 (Y): CA 61.800 61.800 60.837 0.963 RESID 33 (Y): CB 38.700 38.700 38.129 0.571 RESID 33 (Y): H 8.080 8.080 7.911 0.169 RESID 34 (A): N 122.300 122.300 123.001 -0.701 RESID 34 (A): HA 3.780 3.780 4.191 -0.411 RESID 34 (A): CA 56.100 56.100 54.940 1.160 RESID 34 (A): CB 17.700 17.700 18.815 -1.115 RESID 34 (A): H 9.210 9.210 7.982 1.228 RESID 35 (N): N 117.700 117.700 117.180 0.520 RESID 35 (N): HA 4.460 4.460 4.471 -0.011 RESID 35 (N): CA 57.000 57.000 55.590 1.409 RESID 35 (N): CB 39.000 39.000 38.194 0.806 RESID 35 (N): H 8.390 8.390 8.032 0.358 RESID 36 (D): N 121.100 121.100 120.950 0.150 RESID 36 (D): HA 4.360 4.360 4.418 -0.058 RESID 36 (D): CA 56.700 56.700 57.021 -0.321 RESID 36 (D): CB 40.000 40.000 40.964 -0.964 RESID 36 (D): H 8.830 8.830 8.641 0.189 RESID 37 (N): N 115.200 115.200 114.698 0.502 RESID 37 (N): HA 4.610 4.610 4.732 -0.122 RESID 37 (N): CA 53.700 53.700 53.087 0.612 RESID 37 (N): CB 40.000 40.000 39.304 0.696 RESID 37 (N): H 7.390 7.390 7.613 -0.223 RESID 38 (G): N 108.200 108.200 107.133 1.067 RESID 38 (G): CA 46.400 46.400 45.663 0.737 RESID 38 (G): H 7.800 7.800 7.774 0.026 RESID 39 (V): N 120.800 120.800 121.663 -0.863 RESID 39 (V): HA 4.140 4.140 4.041 0.099 RESID 39 (V): CA 61.700 61.700 62.189 -0.489 RESID 39 (V): CB 33.300 33.300 32.007 1.294 RESID 39 (V): H 8.120 8.120 7.903 0.217 RESID 40 (D): N 128.000 128.000 126.160 1.840 RESID 40 (D): HA 4.890 4.890 5.076 -0.186 RESID 40 (D): CA 52.800 52.800 52.544 0.256 RESID 40 (D): CB 43.100 43.100 44.615 -1.515 RESID 40 (D): H 8.770 8.770 8.111 0.659 RESID 41 (G): N 107.100 107.100 108.449 -1.349 RESID 41 (G): CA 45.400 45.400 45.164 0.236 RESID 41 (G): H 7.910 7.910 8.368 -0.458 RESID 42 (V): N 120.300 120.300 123.217 -2.917 RESID 42 (V): HA 4.380 4.380 4.336 0.044 RESID 42 (V): CA 62.100 62.100 62.310 -0.210 RESID 42 (V): CB 33.400 33.400 32.595 0.805 RESID 42 (V): H 8.250 8.250 8.260 -0.010 RESID 43 (W): N 130.700 130.700 129.152 1.548 RESID 43 (W): HA 5.360 5.360 5.550 -0.190 RESID 43 (W): CA 57.600 57.600 56.202 1.398 RESID 43 (W): CB 30.200 30.200 31.783 -1.583 RESID 43 (W): H 9.360 9.360 8.661 0.699 RESID 44 (T): N 114.500 114.500 113.824 0.676 RESID 44 (T): HA 4.830 4.830 4.757 0.073 RESID 44 (T): CA 60.300 60.300 60.526 -0.226 RESID 44 (T): CB 72.100 72.100 72.031 0.069 RESID 44 (T): H 9.400 9.400 8.490 0.910 RESID 45 (Y): N 120.100 120.100 123.926 -3.826 RESID 45 (Y): HA 4.970 4.970 4.712 0.258 RESID 45 (Y): CA 57.000 57.000 56.504 0.496 RESID 45 (Y): CB 41.600 41.600 41.040 0.560 RESID 45 (Y): H 8.580 8.580 8.620 -0.040 RESID 46 (D): N 128.300 128.300 128.853 -0.553 RESID 46 (D): HA 4.580 4.580 4.516 0.064 RESID 46 (D): CA 51.900 51.900 52.214 -0.313 RESID 46 (D): CB 43.100 43.100 41.868 1.232 RESID 46 (D): H 7.580 7.580 7.932 -0.352 RESID 47 (D): N 124.800 124.800 125.822 -1.022 RESID 47 (D): HA 4.110 4.110 4.381 -0.271 RESID 47 (D): CA 56.500 56.500 56.996 -0.496 RESID 47 (D): CB 42.100 42.100 40.494 1.606 RESID 47 (D): H 8.590 8.590 8.147 0.443 RESID 48 (A): N 119.700 119.700 123.174 -3.474 RESID 48 (A): HA 4.090 4.090 4.110 -0.020 RESID 48 (A): CA 55.000 55.000 54.683 0.317 RESID 48 (A): CB 18.300 18.300 18.857 -0.557 RESID 48 (A): H 8.340 8.340 8.361 -0.021 RESID 49 (T): N 103.200 103.200 108.698 -5.498 RESID 49 (T): HA 4.390 4.390 4.511 -0.121 RESID 49 (T): CA 60.200 60.200 60.519 -0.319 RESID 49 (T): CB 70.000 70.000 69.302 0.698 RESID 49 (T): H 7.000 7.000 7.724 -0.724 RESID 50 (K): N 123.100 123.100 119.583 3.517 RESID 50 (K): HA 4.190 4.190 3.977 0.213 RESID 50 (K): CA 56.600 56.600 57.758 -1.158 RESID 50 (K): CB 28.600 28.600 30.015 -1.415 RESID 50 (K): H 7.860 7.860 7.693 0.167 RESID 51 (T): N 111.200 111.200 113.880 -2.680 RESID 51 (T): HA 5.490 5.490 5.281 0.209 RESID 51 (T): CA 62.300 62.300 61.423 0.877 RESID 51 (T): CB 72.100 72.100 72.091 0.009 RESID 51 (T): H 7.390 7.390 7.286 0.104 RESID 52 (F): N 131.000 131.000 123.480 7.520 RESID 52 (F): HA 5.630 5.630 5.389 0.241 RESID 52 (F): CA 57.300 57.300 55.891 1.409 RESID 52 (F): CB 42.600 42.600 42.565 0.035 RESID 52 (F): H 10.390 10.390 8.978 1.412 RESID 53 (T): N 117.400 117.400 115.879 1.521 RESID 53 (T): HA 5.270 5.270 4.396 0.874 RESID 53 (T): CA 61.200 61.200 61.955 -0.755 RESID 53 (T): CB 71.000 71.000 71.269 -0.269 RESID 53 (T): H 9.180 9.180 8.373 0.807 RESID 54 (V): N 123.000 123.000 127.470 -4.470 RESID 54 (V): HA 4.460 4.460 3.695 0.765 RESID 54 (V): CA 58.100 58.100 58.587 -0.488 RESID 54 (V): CB 32.300 32.300 33.256 -0.956 RESID 54 (V): H 8.280 8.280 7.578 0.702 RESID 55 (T): N 123.900 123.900 122.901 0.999 RESID 55 (T): HA 4.700 4.700 4.650 0.050 RESID 55 (T): CA 61.200 61.200 60.581 0.619 RESID 55 (T): CB 70.700 70.700 70.928 -0.228 RESID 55 (T): H 8.320 8.320 7.582 0.738 N HA C CA CB H RESID 3 (Y): 0.482 0.225 ----- -0.043 1.929 0.099 RESID 4 (K): 0.646 0.240 ----- -0.279 -0.572 0.533 RESID 5 (L): 0.596 0.196 ----- -0.482 -4.070 0.007 RESID 6 (V): 2.845 -0.155 ----- 0.483 -0.465 1.064 RESID 7 (I): -3.347 0.016 ----- -0.544 0.801 0.123 RESID 8 (N): 1.309 0.276 ----- -1.500 -0.833 0.963 RESID 9 (G): 2.105 ----- ----- 0.317 ----- -0.240 RESID 10 (K): -1.230 -0.021 ----- 0.279 0.392 0.837 RESID 11 (T): -0.307 0.021 ----- -0.586 0.323 0.745 RESID 12 (L): 1.748 -0.160 ----- 0.689 -0.112 -0.163 RESID 13 (K): -2.361 0.101 ----- -1.503 -0.367 -0.386 RESID 14 (G): -2.485 ----- ----- -0.235 ----- -0.449 RESID 15 (E): -0.865 0.963 ----- -1.458 0.409 -0.013 RESID 16 (T): -1.566 -0.117 ----- 0.093 -0.354 0.418 RESID 17 (T): -2.431 0.643 ----- -0.976 1.117 -0.122 RESID 18 (T): 1.239 0.086 ----- 0.973 0.740 0.432 RESID 19 (K): 2.680 0.446 ----- -0.519 -0.158 -0.307 RESID 20 (A): -1.252 0.082 ----- -0.116 2.153 0.628 RESID 21 (V): -4.566 0.382 ----- -1.028 0.585 -0.405 RESID 22 (D): 2.339 -0.194 ----- 0.033 -0.010 -0.331 RESID 23 (A): 0.479 -0.402 ----- 0.113 -0.930 -0.329 RESID 24 (E): -0.349 -0.088 ----- 0.474 -0.235 0.149 RESID 25 (T): 2.162 -0.323 ----- 0.650 -0.624 -0.528 RESID 26 (A): 1.814 -0.926 ----- 0.851 -0.908 -0.109 RESID 27 (E): -1.648 -1.161 ----- 0.403 -0.147 0.447 RESID 28 (K): -2.198 -0.399 ----- 0.852 -0.129 -0.219 RESID 29 (A): -1.163 -0.006 ----- 0.088 -0.846 -0.056 RESID 30 (F): 2.071 0.651 ----- -4.066 -1.099 0.041 RESID 31 (K): 5.853 0.591 ----- 1.205 -0.101 1.509 RESID 32 (Q): 0.285 0.056 ----- -0.785 -0.184 -0.498 RESID 33 (Y): 1.452 0.018 ----- 0.963 0.571 0.169 RESID 34 (A): -0.701 -0.411 ----- 1.160 -1.115 1.228 RESID 35 (N): 0.520 -0.011 ----- 1.409 0.806 0.358 RESID 36 (D): 0.150 -0.058 ----- -0.321 -0.964 0.189 RESID 37 (N): 0.502 -0.122 ----- 0.612 0.696 -0.223 RESID 38 (G): 1.067 ----- ----- 0.737 ----- 0.026 RESID 39 (V): -0.863 0.099 ----- -0.489 1.294 0.217 RESID 40 (D): 1.840 -0.186 ----- 0.256 -1.515 0.659 RESID 41 (G): -1.349 ----- ----- 0.236 ----- -0.458 RESID 42 (V): -2.917 0.044 ----- -0.210 0.805 -0.010 RESID 43 (W): 1.548 -0.190 ----- 1.398 -1.583 0.699 RESID 44 (T): 0.676 0.073 ----- -0.226 0.069 0.910 RESID 45 (Y): -3.826 0.258 ----- 0.496 0.560 -0.040 RESID 46 (D): -0.553 0.064 ----- -0.313 1.232 -0.352 RESID 47 (D): -1.022 -0.271 ----- -0.496 1.606 0.443 RESID 48 (A): -3.474 -0.020 ----- 0.317 -0.557 -0.021 RESID 49 (T): -5.498 -0.121 ----- -0.319 0.698 -0.724 RESID 50 (K): 3.517 0.213 ----- -1.158 -1.415 0.167 RESID 51 (T): -2.680 0.209 ----- 0.877 0.009 0.104 RESID 52 (F): 7.520 0.241 ----- 1.409 0.035 1.412 RESID 53 (T): 1.521 0.874 ----- -0.755 -0.269 0.807 RESID 54 (V): -4.470 0.765 ----- -0.488 -0.956 0.702 RESID 55 (T): 0.999 0.050 ----- 0.619 -0.228 0.738 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 53 Average Difference: 0.060 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 58 Average Difference: -0.055 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 54 Average Difference: -0.004 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 50 Average Difference: 0.069 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 54 Average Difference: -0.206 +/- 0.523 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.528 0.522 RESID 2 (Q): CA 55.600 55.600 55.754 -0.154 RESID 2 (Q): CB 30.700 30.700 31.997 -1.297 RESID 2 (Q): H 8.410 8.410 8.127 0.283 RESID 3 (Y): N 124.000 124.000 123.481 0.519 RESID 3 (Y): HA 5.360 5.360 5.281 0.079 RESID 3 (Y): CA 57.100 57.100 57.027 0.073 RESID 3 (Y): CB 43.600 43.600 41.397 2.203 RESID 3 (Y): H 9.070 9.070 9.045 0.025 RESID 4 (K): N 122.500 122.500 122.849 -0.349 RESID 4 (K): HA 5.220 5.220 4.911 0.309 RESID 4 (K): CA 55.000 55.000 54.881 0.119 RESID 4 (K): CB 36.000 36.000 35.617 0.383 RESID 4 (K): H 9.100 9.100 8.822 0.278 RESID 5 (L): N 126.400 126.400 127.220 -0.820 RESID 5 (L): HA 4.970 4.970 5.135 -0.165 RESID 5 (L): CA 52.800 52.800 53.036 -0.236 RESID 5 (L): CB 42.600 42.600 46.341 -3.741 RESID 5 (L): H 8.620 8.620 8.843 -0.223 RESID 6 (V): N 127.000 127.000 125.302 1.698 RESID 6 (V): HA 4.160 4.160 4.319 -0.159 RESID 6 (V): CA 62.300 62.300 60.844 1.456 RESID 6 (V): CB 32.700 32.700 32.869 -0.169 RESID 6 (V): H 9.190 9.190 7.950 1.240 RESID 7 (I): N 125.400 125.400 129.100 -3.700 RESID 7 (I): HA 4.090 4.090 4.069 0.021 RESID 7 (I): CA 60.700 60.700 61.224 -0.524 RESID 7 (I): CB 39.000 39.000 37.786 1.214 RESID 7 (I): H 8.800 8.800 8.395 0.405 RESID 8 (N): N 128.900 128.900 127.445 1.455 RESID 8 (N): HA 5.280 5.280 5.000 0.280 RESID 8 (N): CA 50.800 50.800 52.324 -1.524 RESID 8 (N): CB 38.100 38.100 38.856 -0.756 RESID 8 (N): H 8.990 8.990 8.117 0.873 RESID 9 (G): N 110.200 110.200 107.267 2.933 RESID 9 (G): CA 44.700 44.700 44.241 0.459 RESID 9 (G): H 7.920 7.920 8.322 -0.402 RESID 10 (K): N 120.700 120.700 122.013 -1.313 RESID 10 (K): HA 4.060 4.060 3.970 0.090 RESID 10 (K): CA 59.200 59.200 59.044 0.156 RESID 10 (K): CB 32.900 32.900 32.549 0.351 RESID 10 (K): H 9.520 9.520 8.805 0.715 RESID 11 (T): N 108.900 108.900 108.127 0.773 RESID 11 (T): HA 4.360 4.360 4.304 0.056 RESID 11 (T): CA 62.000 62.000 62.713 -0.713 RESID 11 (T): CB 69.800 69.800 69.394 0.406 RESID 11 (T): H 8.790 8.790 7.499 1.291 RESID 12 (L): N 125.700 125.700 123.822 1.878 RESID 12 (L): HA 4.440 4.440 4.601 -0.161 RESID 12 (L): CA 55.000 55.000 54.058 0.942 RESID 12 (L): CB 43.300 43.300 43.306 -0.006 RESID 12 (L): H 7.580 7.580 7.745 -0.165 RESID 13 (K): N 123.500 123.500 125.758 -2.258 RESID 13 (K): HA 5.120 5.120 5.010 0.110 RESID 13 (K): CA 53.900 53.900 55.227 -1.327 RESID 13 (K): CB 34.800 34.800 35.435 -0.635 RESID 13 (K): H 8.140 8.140 8.497 -0.357 RESID 14 (G): N 109.100 109.100 111.346 -2.246 RESID 14 (G): CA 45.200 45.200 45.830 -0.630 RESID 14 (G): H 8.340 8.340 8.852 -0.512 RESID 15 (E): N 118.200 118.200 118.844 -0.644 RESID 15 (E): HA 5.600 5.600 4.701 0.899 RESID 15 (E): CA 54.500 54.500 56.174 -1.674 RESID 15 (E): CB 33.800 33.800 33.606 0.194 RESID 15 (E): H 8.390 8.390 8.552 -0.162 RESID 16 (T): N 115.600 115.600 116.831 -1.231 RESID 16 (T): HA 4.730 4.730 4.782 -0.052 RESID 16 (T): CA 60.600 60.600 60.709 -0.109 RESID 16 (T): CB 69.500 69.500 69.553 -0.053 RESID 16 (T): H 8.820 8.820 8.354 0.466 RESID 17 (T): N 111.800 111.800 114.069 -2.269 RESID 17 (T): HA 5.790 5.790 5.456 0.334 RESID 17 (T): CA 59.800 59.800 60.457 -0.657 RESID 17 (T): CB 73.100 73.100 71.903 1.198 RESID 17 (T): H 8.140 8.140 8.250 -0.110 RESID 18 (T): N 115.100 115.100 114.559 0.541 RESID 18 (T): HA 4.640 4.640 4.396 0.244 RESID 18 (T): CA 61.900 61.900 61.614 0.286 RESID 18 (T): CB 70.000 70.000 70.674 -0.674 RESID 18 (T): H 8.930 8.930 8.579 0.351 RESID 19 (K): N 124.300 124.300 124.823 -0.523 RESID 19 (K): HA 5.330 5.330 4.813 0.517 RESID 19 (K): CA 55.000 55.000 55.075 -0.075 RESID 19 (K): CB 33.800 33.800 33.943 -0.143 RESID 19 (K): H 7.950 7.950 8.359 -0.409 RESID 20 (A): N 124.600 124.600 125.778 -1.178 RESID 20 (A): HA 4.780 4.780 4.604 0.176 RESID 20 (A): CA 50.900 50.900 51.357 -0.457 RESID 20 (A): CB 23.800 23.800 21.522 2.278 RESID 20 (A): H 9.110 9.110 8.073 1.037 RESID 21 (V): N 115.300 115.300 115.121 0.179 RESID 21 (V): HA 4.110 4.110 3.880 0.230 RESID 21 (V): CA 63.300 63.300 64.523 -1.223 RESID 21 (V): CB 32.200 32.200 32.000 0.200 RESID 21 (V): H 8.480 8.480 8.477 0.003 RESID 22 (D): N 115.200 115.200 115.871 -0.671 RESID 22 (D): HA 4.710 4.710 4.785 -0.075 RESID 22 (D): CA 52.400 52.400 52.706 -0.306 RESID 22 (D): CB 42.200 42.200 42.813 -0.613 RESID 22 (D): H 7.310 7.310 7.529 -0.219 RESID 23 (A): N 121.000 121.000 121.272 -0.272 RESID 23 (A): HA 3.340 3.340 3.933 -0.593 RESID 23 (A): CA 54.900 54.900 55.215 -0.315 RESID 23 (A): CB 17.500 17.500 18.435 -0.935 RESID 23 (A): H 8.370 8.370 8.772 -0.402 RESID 24 (E): N 118.900 118.900 118.356 0.544 RESID 24 (E): HA 3.860 3.860 3.987 -0.127 RESID 24 (E): CA 59.700 59.700 59.417 0.283 RESID 24 (E): CB 29.100 29.100 29.300 -0.200 RESID 24 (E): H 8.410 8.410 8.228 0.182 RESID 25 (T): N 117.400 117.400 115.750 1.650 RESID 25 (T): HA 3.670 3.670 4.074 -0.404 RESID 25 (T): CA 66.800 66.800 65.802 0.998 RESID 25 (T): CB 68.000 68.000 68.706 -0.706 RESID 25 (T): H 8.380 8.380 8.027 0.353 RESID 26 (A): N 125.100 125.100 124.467 0.633 RESID 26 (A): HA 3.190 3.190 3.620 -0.430 RESID 26 (A): CA 55.000 55.000 54.897 0.103 RESID 26 (A): CB 17.300 17.300 17.302 -0.002 RESID 26 (A): H 7.220 7.220 7.563 -0.343 RESID 27 (E): N 117.400 117.400 117.120 0.280 RESID 27 (E): HA 2.590 2.590 3.764 -1.174 RESID 27 (E): CA 59.700 59.700 59.356 0.344 RESID 27 (E): CB 29.200 29.200 29.551 -0.351 RESID 27 (E): H 8.370 8.370 8.407 -0.037 RESID 28 (K): N 116.300 116.300 118.365 -2.065 RESID 28 (K): HA 3.670 3.670 4.060 -0.390 RESID 28 (K): CA 59.600 59.600 58.321 1.279 RESID 28 (K): CB 32.200 32.200 31.965 0.235 RESID 28 (K): H 7.170 7.170 7.408 -0.238 RESID 29 (A): N 122.000 122.000 122.617 -0.617 RESID 29 (A): HA 4.090 4.090 4.131 -0.041 RESID 29 (A): CA 54.700 54.700 54.660 0.040 RESID 29 (A): CB 17.500 17.500 18.009 -0.510 RESID 29 (A): H 7.200 7.200 7.062 0.138 RESID 30 (F): N 119.600 119.600 117.966 1.634 RESID 30 (F): HA 4.780 4.780 4.143 0.637 RESID 30 (F): CA 56.600 56.600 60.866 -4.266 RESID 30 (F): CB 37.400 37.400 38.400 -1.000 RESID 30 (F): H 8.610 8.610 8.571 0.039 RESID 31 (K): N 122.800 122.800 118.005 4.795 RESID 31 (K): HA 4.090 4.090 3.566 0.524 RESID 31 (K): CA 59.700 59.700 59.538 0.162 RESID 31 (K): CB 31.600 31.600 31.907 -0.307 RESID 31 (K): H 9.030 9.030 7.632 1.398 RESID 32 (Q): N 119.600 119.600 119.454 0.146 RESID 32 (Q): HA 4.030 4.030 4.052 -0.022 RESID 32 (Q): CA 58.700 58.700 59.060 -0.360 RESID 32 (Q): CB 28.100 28.100 28.459 -0.359 RESID 32 (Q): H 7.510 7.510 7.657 -0.147 RESID 33 (Y): N 120.400 120.400 121.106 -0.706 RESID 33 (Y): HA 4.250 4.250 4.105 0.145 RESID 33 (Y): CA 61.800 61.800 60.904 0.896 RESID 33 (Y): CB 38.700 38.700 38.260 0.440 RESID 33 (Y): H 8.080 8.080 7.807 0.273 RESID 34 (A): N 122.300 122.300 121.502 0.798 RESID 34 (A): HA 3.780 3.780 3.936 -0.156 RESID 34 (A): CA 56.100 56.100 54.597 1.503 RESID 34 (A): CB 17.700 17.700 18.827 -1.127 RESID 34 (A): H 9.210 9.210 8.095 1.115 RESID 35 (N): N 117.700 117.700 118.913 -1.213 RESID 35 (N): HA 4.460 4.460 4.417 0.043 RESID 35 (N): CA 57.000 57.000 56.052 0.948 RESID 35 (N): CB 39.000 39.000 37.986 1.014 RESID 35 (N): H 8.390 8.390 8.350 0.040 RESID 36 (D): N 121.100 121.100 120.483 0.617 RESID 36 (D): HA 4.360 4.360 4.466 -0.106 RESID 36 (D): CA 56.700 56.700 56.867 -0.167 RESID 36 (D): CB 40.000 40.000 40.651 -0.651 RESID 36 (D): H 8.830 8.830 8.516 0.314 RESID 37 (N): N 115.200 115.200 115.661 -0.461 RESID 37 (N): HA 4.610 4.610 4.711 -0.101 RESID 37 (N): CA 53.700 53.700 52.269 1.431 RESID 37 (N): CB 40.000 40.000 38.968 1.032 RESID 37 (N): H 7.390 7.390 7.687 -0.297 RESID 38 (G): N 108.200 108.200 109.976 -1.776 RESID 38 (G): CA 46.400 46.400 45.016 1.384 RESID 38 (G): H 7.800 7.800 8.026 -0.226 RESID 39 (V): N 120.800 120.800 119.342 1.458 RESID 39 (V): HA 4.140 4.140 3.702 0.438 RESID 39 (V): CA 61.700 61.700 63.255 -1.555 RESID 39 (V): CB 33.300 33.300 31.984 1.316 RESID 39 (V): H 8.120 8.120 8.233 -0.113 RESID 40 (D): N 128.000 128.000 125.799 2.201 RESID 40 (D): HA 4.890 4.890 5.081 -0.191 RESID 40 (D): CA 52.800 52.800 53.722 -0.922 RESID 40 (D): CB 43.100 43.100 43.463 -0.363 RESID 40 (D): H 8.770 8.770 8.168 0.602 RESID 41 (G): N 107.100 107.100 111.200 -4.100 RESID 41 (G): CA 45.400 45.400 44.868 0.532 RESID 41 (G): H 7.910 7.910 8.362 -0.452 RESID 42 (V): N 120.300 120.300 122.316 -2.016 RESID 42 (V): HA 4.380 4.380 4.263 0.117 RESID 42 (V): CA 62.100 62.100 62.841 -0.741 RESID 42 (V): CB 33.400 33.400 32.645 0.755 RESID 42 (V): H 8.250 8.250 8.267 -0.017 RESID 43 (W): N 130.700 130.700 129.005 1.695 RESID 43 (W): HA 5.360 5.360 5.578 -0.218 RESID 43 (W): CA 57.600 57.600 56.149 1.451 RESID 43 (W): CB 30.200 30.200 31.685 -1.485 RESID 43 (W): H 9.360 9.360 8.666 0.694 RESID 44 (T): N 114.500 114.500 114.237 0.263 RESID 44 (T): HA 4.830 4.830 4.713 0.117 RESID 44 (T): CA 60.300 60.300 60.980 -0.680 RESID 44 (T): CB 72.100 72.100 71.591 0.508 RESID 44 (T): H 9.400 9.400 8.448 0.952 RESID 45 (Y): N 120.100 120.100 125.574 -5.474 RESID 45 (Y): HA 4.970 4.970 4.149 0.821 RESID 45 (Y): CA 57.000 57.000 55.984 1.016 RESID 45 (Y): CB 41.600 41.600 40.211 1.389 RESID 45 (Y): H 8.580 8.580 8.603 -0.023 RESID 46 (D): N 128.300 128.300 128.615 -0.315 RESID 46 (D): HA 4.580 4.580 4.463 0.117 RESID 46 (D): CA 51.900 51.900 51.925 -0.025 RESID 46 (D): CB 43.100 43.100 41.558 1.542 RESID 46 (D): H 7.580 7.580 7.883 -0.303 RESID 47 (D): N 124.800 124.800 124.522 0.278 RESID 47 (D): HA 4.110 4.110 4.275 -0.165 RESID 47 (D): CA 56.500 56.500 56.526 -0.026 RESID 47 (D): CB 42.100 42.100 40.316 1.784 RESID 47 (D): H 8.590 8.590 8.055 0.535 RESID 48 (A): N 119.700 119.700 122.645 -2.945 RESID 48 (A): HA 4.090 4.090 4.040 0.050 RESID 48 (A): CA 55.000 55.000 54.688 0.312 RESID 48 (A): CB 18.300 18.300 18.738 -0.438 RESID 48 (A): H 8.340 8.340 7.731 0.609 RESID 49 (T): N 103.200 103.200 107.997 -4.797 RESID 49 (T): HA 4.390 4.390 4.424 -0.034 RESID 49 (T): CA 60.200 60.200 60.072 0.128 RESID 49 (T): CB 70.000 70.000 68.727 1.273 RESID 49 (T): H 7.000 7.000 7.665 -0.665 RESID 50 (K): N 123.100 123.100 120.552 2.548 RESID 50 (K): HA 4.190 4.190 4.142 0.048 RESID 50 (K): CA 56.600 56.600 57.599 -0.999 RESID 50 (K): CB 28.600 28.600 29.353 -0.753 RESID 50 (K): H 7.860 7.860 7.698 0.162 RESID 51 (T): N 111.200 111.200 114.891 -3.691 RESID 51 (T): HA 5.490 5.490 5.406 0.084 RESID 51 (T): CA 62.300 62.300 62.360 -0.060 RESID 51 (T): CB 72.100 72.100 71.867 0.233 RESID 51 (T): H 7.390 7.390 7.527 -0.137 RESID 52 (F): N 131.000 131.000 126.184 4.816 RESID 52 (F): HA 5.630 5.630 5.631 -0.001 RESID 52 (F): CA 57.300 57.300 55.744 1.556 RESID 52 (F): CB 42.600 42.600 42.133 0.466 RESID 52 (F): H 10.390 10.390 9.608 0.782 RESID 53 (T): N 117.400 117.400 117.959 -0.559 RESID 53 (T): HA 5.270 5.270 4.517 0.753 RESID 53 (T): CA 61.200 61.200 61.948 -0.748 RESID 53 (T): CB 71.000 71.000 70.642 0.358 RESID 53 (T): H 9.180 9.180 8.451 0.729 RESID 54 (V): N 123.000 123.000 127.476 -4.476 RESID 54 (V): HA 4.460 4.460 3.675 0.785 RESID 54 (V): CA 58.100 58.100 58.829 -0.729 RESID 54 (V): CB 32.300 32.300 32.523 -0.223 RESID 54 (V): H 8.280 8.280 7.713 0.567 RESID 55 (T): N 123.900 123.900 122.787 1.113 RESID 55 (T): HA 4.700 4.700 4.619 0.081 RESID 55 (T): CA 61.200 61.200 60.584 0.617 RESID 55 (T): CB 70.700 70.700 70.786 -0.086 RESID 55 (T): H 8.320 8.320 7.709 0.611 N HA C CA CB H RESID 3 (Y): 0.519 0.079 ----- 0.073 2.203 0.025 RESID 4 (K): -0.349 0.309 ----- 0.119 0.383 0.278 RESID 5 (L): -0.820 -0.165 ----- -0.236 -3.741 -0.223 RESID 6 (V): 1.698 -0.159 ----- 1.456 -0.169 1.240 RESID 7 (I): -3.700 0.021 ----- -0.524 1.214 0.405 RESID 8 (N): 1.455 0.280 ----- -1.524 -0.756 0.873 RESID 9 (G): 2.933 ----- ----- 0.459 ----- -0.402 RESID 10 (K): -1.313 0.090 ----- 0.156 0.351 0.715 RESID 11 (T): 0.773 0.056 ----- -0.713 0.406 1.291 RESID 12 (L): 1.878 -0.161 ----- 0.942 -0.006 -0.165 RESID 13 (K): -2.258 0.110 ----- -1.327 -0.635 -0.357 RESID 14 (G): -2.246 ----- ----- -0.630 ----- -0.512 RESID 15 (E): -0.644 0.899 ----- -1.674 0.194 -0.162 RESID 16 (T): -1.231 -0.052 ----- -0.109 -0.053 0.466 RESID 17 (T): -2.269 0.334 ----- -0.657 1.198 -0.110 RESID 18 (T): 0.541 0.244 ----- 0.286 -0.674 0.351 RESID 19 (K): -0.523 0.517 ----- -0.075 -0.143 -0.409 RESID 20 (A): -1.178 0.176 ----- -0.457 2.278 1.037 RESID 21 (V): 0.179 0.230 ----- -1.223 0.200 0.003 RESID 22 (D): -0.671 -0.075 ----- -0.306 -0.613 -0.219 RESID 23 (A): -0.272 -0.593 ----- -0.315 -0.935 -0.402 RESID 24 (E): 0.544 -0.127 ----- 0.283 -0.200 0.182 RESID 25 (T): 1.650 -0.404 ----- 0.998 -0.706 0.353 RESID 26 (A): 0.633 -0.430 ----- 0.103 -0.002 -0.343 RESID 27 (E): 0.280 -1.174 ----- 0.344 -0.351 -0.037 RESID 28 (K): -2.065 -0.390 ----- 1.279 0.235 -0.238 RESID 29 (A): -0.617 -0.041 ----- 0.040 -0.510 0.138 RESID 30 (F): 1.634 0.637 ----- -4.266 -1.000 0.039 RESID 31 (K): 4.795 0.524 ----- 0.162 -0.307 1.398 RESID 32 (Q): 0.146 -0.022 ----- -0.360 -0.359 -0.147 RESID 33 (Y): -0.706 0.145 ----- 0.896 0.440 0.273 RESID 34 (A): 0.798 -0.156 ----- 1.503 -1.127 1.115 RESID 35 (N): -1.213 0.043 ----- 0.948 1.014 0.040 RESID 36 (D): 0.617 -0.106 ----- -0.167 -0.651 0.314 RESID 37 (N): -0.461 -0.101 ----- 1.431 1.032 -0.297 RESID 38 (G): -1.776 ----- ----- 1.384 ----- -0.226 RESID 39 (V): 1.458 0.438 ----- -1.555 1.316 -0.113 RESID 40 (D): 2.201 -0.191 ----- -0.922 -0.363 0.602 RESID 41 (G): -4.100 ----- ----- 0.532 ----- -0.452 RESID 42 (V): -2.016 0.117 ----- -0.741 0.755 -0.017 RESID 43 (W): 1.695 -0.218 ----- 1.451 -1.485 0.694 RESID 44 (T): 0.263 0.117 ----- -0.680 0.508 0.952 RESID 45 (Y): -5.474 0.821 ----- 1.016 1.389 -0.023 RESID 46 (D): -0.315 0.117 ----- -0.025 1.542 -0.303 RESID 47 (D): 0.278 -0.165 ----- -0.026 1.784 0.535 RESID 48 (A): -2.945 0.050 ----- 0.312 -0.438 0.609 RESID 49 (T): -4.797 -0.034 ----- 0.128 1.273 -0.665 RESID 50 (K): 2.548 0.048 ----- -0.999 -0.753 0.162 RESID 51 (T): -3.691 0.084 ----- -0.060 0.233 -0.137 RESID 52 (F): 4.816 -0.001 ----- 1.556 0.466 0.782 RESID 53 (T): -0.559 0.753 ----- -0.748 0.358 0.729 RESID 54 (V): -4.476 0.785 ----- -0.729 -0.223 0.567 RESID 55 (T): 1.113 0.081 ----- 0.617 -0.086 0.611 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 53 Average Difference: 0.325 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 58 Average Difference: -0.060 +/- 0.369 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: 1.016 ppm Count: 54 Average Difference: 0.051 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 50 Average Difference: -0.064 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 54 Average Difference: -0.206 +/- 0.512 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.427 0.623 RESID 2 (Q): CA 55.600 55.600 55.659 -0.059 RESID 2 (Q): CB 30.700 30.700 31.852 -1.153 RESID 2 (Q): H 8.410 8.410 8.082 0.328 RESID 3 (Y): N 124.000 124.000 124.113 -0.113 RESID 3 (Y): HA 5.360 5.360 5.291 0.069 RESID 3 (Y): CA 57.100 57.100 56.833 0.267 RESID 3 (Y): CB 43.600 43.600 40.853 2.747 RESID 3 (Y): H 9.070 9.070 8.835 0.235 RESID 4 (K): N 122.500 122.500 123.378 -0.878 RESID 4 (K): HA 5.220 5.220 4.862 0.358 RESID 4 (K): CA 55.000 55.000 54.897 0.103 RESID 4 (K): CB 36.000 36.000 35.234 0.766 RESID 4 (K): H 9.100 9.100 8.849 0.251 RESID 5 (L): N 126.400 126.400 127.101 -0.701 RESID 5 (L): HA 4.970 4.970 5.187 -0.217 RESID 5 (L): CA 52.800 52.800 53.102 -0.302 RESID 5 (L): CB 42.600 42.600 46.330 -3.730 RESID 5 (L): H 8.620 8.620 8.346 0.274 RESID 6 (V): N 127.000 127.000 124.929 2.071 RESID 6 (V): HA 4.160 4.160 4.319 -0.159 RESID 6 (V): CA 62.300 62.300 61.568 0.732 RESID 6 (V): CB 32.700 32.700 33.600 -0.900 RESID 6 (V): H 9.190 9.190 7.874 1.316 RESID 7 (I): N 125.400 125.400 128.760 -3.360 RESID 7 (I): HA 4.090 4.090 4.128 -0.038 RESID 7 (I): CA 60.700 60.700 61.070 -0.370 RESID 7 (I): CB 39.000 39.000 38.440 0.561 RESID 7 (I): H 8.800 8.800 8.296 0.504 RESID 8 (N): N 128.900 128.900 127.490 1.410 RESID 8 (N): HA 5.280 5.280 5.035 0.245 RESID 8 (N): CA 50.800 50.800 52.312 -1.512 RESID 8 (N): CB 38.100 38.100 38.843 -0.743 RESID 8 (N): H 8.990 8.990 8.047 0.943 RESID 9 (G): N 110.200 110.200 107.527 2.673 RESID 9 (G): CA 44.700 44.700 44.206 0.494 RESID 9 (G): H 7.920 7.920 8.276 -0.356 RESID 10 (K): N 120.700 120.700 121.457 -0.757 RESID 10 (K): HA 4.060 4.060 4.032 0.028 RESID 10 (K): CA 59.200 59.200 58.810 0.390 RESID 10 (K): CB 32.900 32.900 32.506 0.394 RESID 10 (K): H 9.520 9.520 8.821 0.699 RESID 11 (T): N 108.900 108.900 109.521 -0.621 RESID 11 (T): HA 4.360 4.360 4.326 0.034 RESID 11 (T): CA 62.000 62.000 62.632 -0.632 RESID 11 (T): CB 69.800 69.800 69.254 0.546 RESID 11 (T): H 8.790 8.790 7.767 1.023 RESID 12 (L): N 125.700 125.700 123.798 1.902 RESID 12 (L): HA 4.440 4.440 4.667 -0.227 RESID 12 (L): CA 55.000 55.000 54.128 0.872 RESID 12 (L): CB 43.300 43.300 43.432 -0.132 RESID 12 (L): H 7.580 7.580 7.766 -0.186 RESID 13 (K): N 123.500 123.500 125.710 -2.210 RESID 13 (K): HA 5.120 5.120 4.931 0.189 RESID 13 (K): CA 53.900 53.900 55.361 -1.462 RESID 13 (K): CB 34.800 34.800 35.359 -0.559 RESID 13 (K): H 8.140 8.140 8.519 -0.379 RESID 14 (G): N 109.100 109.100 111.328 -2.228 RESID 14 (G): CA 45.200 45.200 45.768 -0.568 RESID 14 (G): H 8.340 8.340 8.686 -0.346 RESID 15 (E): N 118.200 118.200 119.125 -0.925 RESID 15 (E): HA 5.600 5.600 4.562 1.038 RESID 15 (E): CA 54.500 54.500 55.809 -1.309 RESID 15 (E): CB 33.800 33.800 33.317 0.483 RESID 15 (E): H 8.390 8.390 8.305 0.085 RESID 16 (T): N 115.600 115.600 115.507 0.093 RESID 16 (T): HA 4.730 4.730 4.644 0.086 RESID 16 (T): CA 60.600 60.600 61.294 -0.694 RESID 16 (T): CB 69.500 69.500 69.751 -0.251 RESID 16 (T): H 8.820 8.820 8.435 0.385 RESID 17 (T): N 111.800 111.800 115.649 -3.849 RESID 17 (T): HA 5.790 5.790 5.482 0.308 RESID 17 (T): CA 59.800 59.800 60.723 -0.923 RESID 17 (T): CB 73.100 73.100 71.896 1.204 RESID 17 (T): H 8.140 8.140 8.296 -0.156 RESID 18 (T): N 115.100 115.100 114.889 0.211 RESID 18 (T): HA 4.640 4.640 4.597 0.043 RESID 18 (T): CA 61.900 61.900 60.941 0.959 RESID 18 (T): CB 70.000 70.000 70.049 -0.049 RESID 18 (T): H 8.930 8.930 8.504 0.426 RESID 19 (K): N 124.300 124.300 125.118 -0.818 RESID 19 (K): HA 5.330 5.330 4.691 0.639 RESID 19 (K): CA 55.000 55.000 55.268 -0.268 RESID 19 (K): CB 33.800 33.800 33.862 -0.062 RESID 19 (K): H 7.950 7.950 8.368 -0.418 RESID 20 (A): N 124.600 124.600 126.331 -1.731 RESID 20 (A): HA 4.780 4.780 4.743 0.037 RESID 20 (A): CA 50.900 50.900 51.624 -0.724 RESID 20 (A): CB 23.800 23.800 21.890 1.910 RESID 20 (A): H 9.110 9.110 8.385 0.725 RESID 21 (V): N 115.300 115.300 116.795 -1.495 RESID 21 (V): HA 4.110 4.110 3.896 0.214 RESID 21 (V): CA 63.300 63.300 64.428 -1.128 RESID 21 (V): CB 32.200 32.200 31.847 0.353 RESID 21 (V): H 8.480 8.480 8.558 -0.078 RESID 22 (D): N 115.200 115.200 117.181 -1.981 RESID 22 (D): HA 4.710 4.710 4.819 -0.109 RESID 22 (D): CA 52.400 52.400 53.050 -0.650 RESID 22 (D): CB 42.200 42.200 43.084 -0.883 RESID 22 (D): H 7.310 7.310 7.613 -0.303 RESID 23 (A): N 121.000 121.000 123.691 -2.691 RESID 23 (A): HA 3.340 3.340 3.937 -0.597 RESID 23 (A): CA 54.900 54.900 55.000 -0.100 RESID 23 (A): CB 17.500 17.500 18.873 -1.373 RESID 23 (A): H 8.370 8.370 8.702 -0.332 RESID 24 (E): N 118.900 118.900 118.021 0.879 RESID 24 (E): HA 3.860 3.860 3.909 -0.049 RESID 24 (E): CA 59.700 59.700 59.605 0.095 RESID 24 (E): CB 29.100 29.100 29.235 -0.135 RESID 24 (E): H 8.410 8.410 7.928 0.482 RESID 25 (T): N 117.400 117.400 114.076 3.324 RESID 25 (T): HA 3.670 3.670 4.010 -0.340 RESID 25 (T): CA 66.800 66.800 64.903 1.897 RESID 25 (T): CB 68.000 68.000 68.485 -0.485 RESID 25 (T): H 8.380 8.380 8.167 0.213 RESID 26 (A): N 125.100 125.100 123.525 1.575 RESID 26 (A): HA 3.190 3.190 3.817 -0.627 RESID 26 (A): CA 55.000 55.000 54.562 0.438 RESID 26 (A): CB 17.300 17.300 17.628 -0.328 RESID 26 (A): H 7.220 7.220 7.233 -0.013 RESID 27 (E): N 117.400 117.400 119.289 -1.889 RESID 27 (E): HA 2.590 2.590 3.691 -1.101 RESID 27 (E): CA 59.700 59.700 59.554 0.146 RESID 27 (E): CB 29.200 29.200 29.395 -0.195 RESID 27 (E): H 8.370 8.370 7.580 0.790 RESID 28 (K): N 116.300 116.300 118.072 -1.772 RESID 28 (K): HA 3.670 3.670 3.904 -0.234 RESID 28 (K): CA 59.600 59.600 59.264 0.336 RESID 28 (K): CB 32.200 32.200 31.968 0.232 RESID 28 (K): H 7.170 7.170 7.558 -0.388 RESID 29 (A): N 122.000 122.000 122.032 -0.032 RESID 29 (A): HA 4.090 4.090 4.166 -0.076 RESID 29 (A): CA 54.700 54.700 54.491 0.209 RESID 29 (A): CB 17.500 17.500 18.185 -0.685 RESID 29 (A): H 7.200 7.200 7.309 -0.109 RESID 30 (F): N 119.600 119.600 118.828 0.772 RESID 30 (F): HA 4.780 4.780 4.122 0.658 RESID 30 (F): CA 56.600 56.600 60.548 -3.948 RESID 30 (F): CB 37.400 37.400 38.424 -1.024 RESID 30 (F): H 8.610 8.610 8.184 0.426 RESID 31 (K): N 122.800 122.800 117.196 5.604 RESID 31 (K): HA 4.090 4.090 3.493 0.597 RESID 31 (K): CA 59.700 59.700 58.730 0.970 RESID 31 (K): CB 31.600 31.600 31.319 0.281 RESID 31 (K): H 9.030 9.030 8.405 0.625 RESID 32 (Q): N 119.600 119.600 118.701 0.899 RESID 32 (Q): HA 4.030 4.030 3.975 0.055 RESID 32 (Q): CA 58.700 58.700 59.263 -0.563 RESID 32 (Q): CB 28.100 28.100 28.541 -0.441 RESID 32 (Q): H 7.510 7.510 7.613 -0.103 RESID 33 (Y): N 120.400 120.400 118.869 1.531 RESID 33 (Y): HA 4.250 4.250 4.225 0.025 RESID 33 (Y): CA 61.800 61.800 60.935 0.865 RESID 33 (Y): CB 38.700 38.700 38.072 0.628 RESID 33 (Y): H 8.080 8.080 7.944 0.136 RESID 34 (A): N 122.300 122.300 121.855 0.445 RESID 34 (A): HA 3.780 3.780 4.035 -0.255 RESID 34 (A): CA 56.100 56.100 55.213 0.887 RESID 34 (A): CB 17.700 17.700 18.569 -0.869 RESID 34 (A): H 9.210 9.210 7.911 1.299 RESID 35 (N): N 117.700 117.700 117.260 0.440 RESID 35 (N): HA 4.460 4.460 4.472 -0.012 RESID 35 (N): CA 57.000 57.000 55.956 1.044 RESID 35 (N): CB 39.000 39.000 38.048 0.952 RESID 35 (N): H 8.390 8.390 7.915 0.475 RESID 36 (D): N 121.100 121.100 120.499 0.601 RESID 36 (D): HA 4.360 4.360 4.385 -0.025 RESID 36 (D): CA 56.700 56.700 56.953 -0.253 RESID 36 (D): CB 40.000 40.000 40.424 -0.424 RESID 36 (D): H 8.830 8.830 8.258 0.572 RESID 37 (N): N 115.200 115.200 113.889 1.311 RESID 37 (N): HA 4.610 4.610 4.688 -0.078 RESID 37 (N): CA 53.700 53.700 53.288 0.413 RESID 37 (N): CB 40.000 40.000 39.237 0.763 RESID 37 (N): H 7.390 7.390 7.573 -0.183 RESID 38 (G): N 108.200 108.200 108.640 -0.440 RESID 38 (G): CA 46.400 46.400 45.866 0.534 RESID 38 (G): H 7.800 7.800 8.051 -0.251 RESID 39 (V): N 120.800 120.800 120.821 -0.021 RESID 39 (V): HA 4.140 4.140 4.451 -0.311 RESID 39 (V): CA 61.700 61.700 61.126 0.574 RESID 39 (V): CB 33.300 33.300 31.436 1.864 RESID 39 (V): H 8.120 8.120 7.930 0.190 RESID 40 (D): N 128.000 128.000 127.396 0.604 RESID 40 (D): HA 4.890 4.890 5.163 -0.273 RESID 40 (D): CA 52.800 52.800 52.850 -0.050 RESID 40 (D): CB 43.100 43.100 44.936 -1.836 RESID 40 (D): H 8.770 8.770 8.093 0.677 RESID 41 (G): N 107.100 107.100 108.797 -1.697 RESID 41 (G): CA 45.400 45.400 45.437 -0.037 RESID 41 (G): H 7.910 7.910 8.402 -0.492 RESID 42 (V): N 120.300 120.300 123.778 -3.478 RESID 42 (V): HA 4.380 4.380 4.504 -0.124 RESID 42 (V): CA 62.100 62.100 61.821 0.279 RESID 42 (V): CB 33.400 33.400 32.653 0.748 RESID 42 (V): H 8.250 8.250 7.824 0.426 RESID 43 (W): N 130.700 130.700 127.817 2.883 RESID 43 (W): HA 5.360 5.360 5.725 -0.365 RESID 43 (W): CA 57.600 57.600 55.872 1.728 RESID 43 (W): CB 30.200 30.200 32.686 -2.486 RESID 43 (W): H 9.360 9.360 8.679 0.681 RESID 44 (T): N 114.500 114.500 114.270 0.230 RESID 44 (T): HA 4.830 4.830 4.710 0.120 RESID 44 (T): CA 60.300 60.300 61.078 -0.778 RESID 44 (T): CB 72.100 72.100 71.713 0.387 RESID 44 (T): H 9.400 9.400 8.580 0.820 RESID 45 (Y): N 120.100 120.100 125.095 -4.995 RESID 45 (Y): HA 4.970 4.970 4.094 0.876 RESID 45 (Y): CA 57.000 57.000 55.964 1.036 RESID 45 (Y): CB 41.600 41.600 40.408 1.192 RESID 45 (Y): H 8.580 8.580 8.598 -0.018 RESID 46 (D): N 128.300 128.300 128.928 -0.628 RESID 46 (D): HA 4.580 4.580 4.452 0.128 RESID 46 (D): CA 51.900 51.900 51.824 0.076 RESID 46 (D): CB 43.100 43.100 41.387 1.713 RESID 46 (D): H 7.580 7.580 7.862 -0.282 RESID 47 (D): N 124.800 124.800 124.688 0.112 RESID 47 (D): HA 4.110 4.110 4.337 -0.227 RESID 47 (D): CA 56.500 56.500 56.599 -0.099 RESID 47 (D): CB 42.100 42.100 40.376 1.724 RESID 47 (D): H 8.590 8.590 8.028 0.562 RESID 48 (A): N 119.700 119.700 123.213 -3.513 RESID 48 (A): HA 4.090 4.090 4.024 0.066 RESID 48 (A): CA 55.000 55.000 54.667 0.333 RESID 48 (A): CB 18.300 18.300 18.779 -0.479 RESID 48 (A): H 8.340 8.340 7.778 0.562 RESID 49 (T): N 103.200 103.200 106.508 -3.308 RESID 49 (T): HA 4.390 4.390 4.484 -0.094 RESID 49 (T): CA 60.200 60.200 60.026 0.174 RESID 49 (T): CB 70.000 70.000 68.726 1.274 RESID 49 (T): H 7.000 7.000 7.718 -0.718 RESID 50 (K): N 123.100 123.100 120.391 2.709 RESID 50 (K): HA 4.190 4.190 4.162 0.028 RESID 50 (K): CA 56.600 56.600 57.474 -0.874 RESID 50 (K): CB 28.600 28.600 29.496 -0.896 RESID 50 (K): H 7.860 7.860 7.760 0.100 RESID 51 (T): N 111.200 111.200 114.951 -3.751 RESID 51 (T): HA 5.490 5.490 5.275 0.215 RESID 51 (T): CA 62.300 62.300 62.693 -0.393 RESID 51 (T): CB 72.100 72.100 71.600 0.500 RESID 51 (T): H 7.390 7.390 7.500 -0.110 RESID 52 (F): N 131.000 131.000 126.721 4.279 RESID 52 (F): HA 5.630 5.630 5.588 0.042 RESID 52 (F): CA 57.300 57.300 55.753 1.547 RESID 52 (F): CB 42.600 42.600 41.850 0.750 RESID 52 (F): H 10.390 10.390 9.633 0.757 RESID 53 (T): N 117.400 117.400 117.557 -0.157 RESID 53 (T): HA 5.270 5.270 4.461 0.809 RESID 53 (T): CA 61.200 61.200 61.673 -0.473 RESID 53 (T): CB 71.000 71.000 70.663 0.337 RESID 53 (T): H 9.180 9.180 8.516 0.664 RESID 54 (V): N 123.000 123.000 127.870 -4.870 RESID 54 (V): HA 4.460 4.460 3.926 0.534 RESID 54 (V): CA 58.100 58.100 59.010 -0.910 RESID 54 (V): CB 32.300 32.300 33.129 -0.829 RESID 54 (V): H 8.280 8.280 7.803 0.477 RESID 55 (T): N 123.900 123.900 124.051 -0.151 RESID 55 (T): HA 4.700 4.700 4.554 0.146 RESID 55 (T): CA 61.200 61.200 59.805 1.395 RESID 55 (T): CB 70.700 70.700 70.708 -0.008 RESID 55 (T): H 8.320 8.320 8.127 0.193 N HA C CA CB H RESID 3 (Y): -0.113 0.069 ----- 0.267 2.747 0.235 RESID 4 (K): -0.878 0.358 ----- 0.103 0.766 0.251 RESID 5 (L): -0.701 -0.217 ----- -0.302 -3.730 0.274 RESID 6 (V): 2.071 -0.159 ----- 0.732 -0.900 1.316 RESID 7 (I): -3.360 -0.038 ----- -0.370 0.561 0.504 RESID 8 (N): 1.410 0.245 ----- -1.512 -0.743 0.943 RESID 9 (G): 2.673 ----- ----- 0.494 ----- -0.356 RESID 10 (K): -0.757 0.028 ----- 0.390 0.394 0.699 RESID 11 (T): -0.621 0.034 ----- -0.632 0.546 1.023 RESID 12 (L): 1.902 -0.227 ----- 0.872 -0.132 -0.186 RESID 13 (K): -2.210 0.189 ----- -1.462 -0.559 -0.379 RESID 14 (G): -2.228 ----- ----- -0.568 ----- -0.346 RESID 15 (E): -0.925 1.038 ----- -1.309 0.483 0.085 RESID 16 (T): 0.093 0.086 ----- -0.694 -0.251 0.385 RESID 17 (T): -3.849 0.308 ----- -0.923 1.204 -0.156 RESID 18 (T): 0.211 0.043 ----- 0.959 -0.049 0.426 RESID 19 (K): -0.818 0.639 ----- -0.268 -0.062 -0.418 RESID 20 (A): -1.731 0.037 ----- -0.724 1.910 0.725 RESID 21 (V): -1.495 0.214 ----- -1.128 0.353 -0.078 RESID 22 (D): -1.981 -0.109 ----- -0.650 -0.883 -0.303 RESID 23 (A): -2.691 -0.597 ----- -0.100 -1.373 -0.332 RESID 24 (E): 0.879 -0.049 ----- 0.095 -0.135 0.482 RESID 25 (T): 3.324 -0.340 ----- 1.897 -0.485 0.213 RESID 26 (A): 1.575 -0.627 ----- 0.438 -0.328 -0.013 RESID 27 (E): -1.889 -1.101 ----- 0.146 -0.195 0.790 RESID 28 (K): -1.772 -0.234 ----- 0.336 0.232 -0.388 RESID 29 (A): -0.032 -0.076 ----- 0.209 -0.685 -0.109 RESID 30 (F): 0.772 0.658 ----- -3.948 -1.024 0.426 RESID 31 (K): 5.604 0.597 ----- 0.970 0.281 0.625 RESID 32 (Q): 0.899 0.055 ----- -0.563 -0.441 -0.103 RESID 33 (Y): 1.531 0.025 ----- 0.865 0.628 0.136 RESID 34 (A): 0.445 -0.255 ----- 0.887 -0.869 1.299 RESID 35 (N): 0.440 -0.012 ----- 1.044 0.952 0.475 RESID 36 (D): 0.601 -0.025 ----- -0.253 -0.424 0.572 RESID 37 (N): 1.311 -0.078 ----- 0.413 0.763 -0.183 RESID 38 (G): -0.440 ----- ----- 0.534 ----- -0.251 RESID 39 (V): -0.021 -0.311 ----- 0.574 1.864 0.190 RESID 40 (D): 0.604 -0.273 ----- -0.050 -1.836 0.677 RESID 41 (G): -1.697 ----- ----- -0.037 ----- -0.492 RESID 42 (V): -3.478 -0.124 ----- 0.279 0.748 0.426 RESID 43 (W): 2.883 -0.365 ----- 1.728 -2.486 0.681 RESID 44 (T): 0.230 0.120 ----- -0.778 0.387 0.820 RESID 45 (Y): -4.995 0.876 ----- 1.036 1.192 -0.018 RESID 46 (D): -0.628 0.128 ----- 0.076 1.713 -0.282 RESID 47 (D): 0.112 -0.227 ----- -0.099 1.724 0.562 RESID 48 (A): -3.513 0.066 ----- 0.333 -0.479 0.562 RESID 49 (T): -3.308 -0.094 ----- 0.174 1.274 -0.718 RESID 50 (K): 2.709 0.028 ----- -0.874 -0.896 0.100 RESID 51 (T): -3.751 0.215 ----- -0.393 0.500 -0.110 RESID 52 (F): 4.279 0.042 ----- 1.547 0.750 0.757 RESID 53 (T): -0.157 0.809 ----- -0.473 0.337 0.664 RESID 54 (V): -4.870 0.534 ----- -0.910 -0.829 0.477 RESID 55 (T): -0.151 0.146 ----- 1.395 -0.008 0.193 DATA CS_STAT_INFO N RMS: 2.248 ppm Count: 53 Average Difference: 0.349 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 58 Average Difference: -0.044 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 54 Average Difference: 0.005 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 50 Average Difference: -0.027 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 54 Average Difference: -0.243 +/- 0.472 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.407 0.643 RESID 2 (Q): CA 55.600 55.600 55.127 0.473 RESID 2 (Q): CB 30.700 30.700 31.475 -0.775 RESID 2 (Q): H 8.410 8.410 8.226 0.184 RESID 3 (Y): N 124.000 124.000 123.335 0.665 RESID 3 (Y): HA 5.360 5.360 5.152 0.208 RESID 3 (Y): CA 57.100 57.100 55.370 1.730 RESID 3 (Y): CB 43.600 43.600 40.023 3.576 RESID 3 (Y): H 9.070 9.070 9.058 0.012 RESID 4 (K): N 122.500 122.500 123.842 -1.342 RESID 4 (K): HA 5.220 5.220 4.782 0.438 RESID 4 (K): CA 55.000 55.000 55.138 -0.138 RESID 4 (K): CB 36.000 36.000 34.679 1.321 RESID 4 (K): H 9.100 9.100 8.495 0.605 RESID 5 (L): N 126.400 126.400 127.812 -1.412 RESID 5 (L): HA 4.970 4.970 5.703 -0.733 RESID 5 (L): CA 52.800 52.800 52.859 -0.059 RESID 5 (L): CB 42.600 42.600 46.329 -3.729 RESID 5 (L): H 8.620 8.620 8.693 -0.073 RESID 6 (V): N 127.000 127.000 125.871 1.129 RESID 6 (V): HA 4.160 4.160 4.290 -0.130 RESID 6 (V): CA 62.300 62.300 61.564 0.736 RESID 6 (V): CB 32.700 32.700 33.498 -0.798 RESID 6 (V): H 9.190 9.190 7.843 1.347 RESID 7 (I): N 125.400 125.400 128.550 -3.150 RESID 7 (I): HA 4.090 4.090 4.132 -0.042 RESID 7 (I): CA 60.700 60.700 60.927 -0.227 RESID 7 (I): CB 39.000 39.000 38.459 0.541 RESID 7 (I): H 8.800 8.800 8.588 0.212 RESID 8 (N): N 128.900 128.900 127.596 1.304 RESID 8 (N): HA 5.280 5.280 4.995 0.285 RESID 8 (N): CA 50.800 50.800 52.270 -1.470 RESID 8 (N): CB 38.100 38.100 38.691 -0.592 RESID 8 (N): H 8.990 8.990 7.922 1.068 RESID 9 (G): N 110.200 110.200 107.345 2.855 RESID 9 (G): CA 44.700 44.700 44.349 0.351 RESID 9 (G): H 7.920 7.920 8.079 -0.159 RESID 10 (K): N 120.700 120.700 121.436 -0.736 RESID 10 (K): HA 4.060 4.060 4.050 0.010 RESID 10 (K): CA 59.200 59.200 58.629 0.571 RESID 10 (K): CB 32.900 32.900 32.028 0.872 RESID 10 (K): H 9.520 9.520 8.636 0.884 RESID 11 (T): N 108.900 108.900 109.386 -0.486 RESID 11 (T): HA 4.360 4.360 4.349 0.011 RESID 11 (T): CA 62.000 62.000 61.689 0.311 RESID 11 (T): CB 69.800 69.800 70.445 -0.645 RESID 11 (T): H 8.790 8.790 7.869 0.921 RESID 12 (L): N 125.700 125.700 123.585 2.115 RESID 12 (L): HA 4.440 4.440 4.547 -0.107 RESID 12 (L): CA 55.000 55.000 54.445 0.555 RESID 12 (L): CB 43.300 43.300 43.441 -0.142 RESID 12 (L): H 7.580 7.580 7.978 -0.398 RESID 13 (K): N 123.500 123.500 124.675 -1.175 RESID 13 (K): HA 5.120 5.120 4.956 0.164 RESID 13 (K): CA 53.900 53.900 55.195 -1.295 RESID 13 (K): CB 34.800 34.800 35.743 -0.943 RESID 13 (K): H 8.140 8.140 8.457 -0.317 RESID 14 (G): N 109.100 109.100 110.646 -1.546 RESID 14 (G): CA 45.200 45.200 45.932 -0.732 RESID 14 (G): H 8.340 8.340 8.817 -0.477 RESID 15 (E): N 118.200 118.200 118.910 -0.710 RESID 15 (E): HA 5.600 5.600 4.809 0.791 RESID 15 (E): CA 54.500 54.500 56.193 -1.693 RESID 15 (E): CB 33.800 33.800 33.599 0.202 RESID 15 (E): H 8.390 8.390 8.575 -0.185 RESID 16 (T): N 115.600 115.600 117.521 -1.921 RESID 16 (T): HA 4.730 4.730 4.811 -0.081 RESID 16 (T): CA 60.600 60.600 60.919 -0.319 RESID 16 (T): CB 69.500 69.500 70.337 -0.837 RESID 16 (T): H 8.820 8.820 8.195 0.624 RESID 17 (T): N 111.800 111.800 114.704 -2.904 RESID 17 (T): HA 5.790 5.790 5.546 0.244 RESID 17 (T): CA 59.800 59.800 59.997 -0.197 RESID 17 (T): CB 73.100 73.100 72.167 0.933 RESID 17 (T): H 8.140 8.140 8.219 -0.079 RESID 18 (T): N 115.100 115.100 114.621 0.479 RESID 18 (T): HA 4.640 4.640 4.544 0.096 RESID 18 (T): CA 61.900 61.900 61.250 0.650 RESID 18 (T): CB 70.000 70.000 70.411 -0.411 RESID 18 (T): H 8.930 8.930 8.672 0.258 RESID 19 (K): N 124.300 124.300 125.981 -1.681 RESID 19 (K): HA 5.330 5.330 4.391 0.939 RESID 19 (K): CA 55.000 55.000 55.124 -0.124 RESID 19 (K): CB 33.800 33.800 34.012 -0.212 RESID 19 (K): H 7.950 7.950 8.285 -0.335 RESID 20 (A): N 124.600 124.600 125.463 -0.863 RESID 20 (A): HA 4.780 4.780 4.513 0.267 RESID 20 (A): CA 50.900 50.900 51.461 -0.561 RESID 20 (A): CB 23.800 23.800 21.234 2.566 RESID 20 (A): H 9.110 9.110 7.742 1.368 RESID 21 (V): N 115.300 115.300 119.347 -4.047 RESID 21 (V): HA 4.110 4.110 4.194 -0.084 RESID 21 (V): CA 63.300 63.300 64.224 -0.924 RESID 21 (V): CB 32.200 32.200 31.814 0.387 RESID 21 (V): H 8.480 8.480 8.544 -0.064 RESID 22 (D): N 115.200 115.200 119.338 -4.138 RESID 22 (D): HA 4.710 4.710 4.753 -0.043 RESID 22 (D): CA 52.400 52.400 54.053 -1.653 RESID 22 (D): CB 42.200 42.200 43.036 -0.836 RESID 22 (D): H 7.310 7.310 7.695 -0.385 RESID 23 (A): N 121.000 121.000 126.795 -5.795 RESID 23 (A): HA 3.340 3.340 3.848 -0.508 RESID 23 (A): CA 54.900 54.900 55.113 -0.213 RESID 23 (A): CB 17.500 17.500 18.931 -1.431 RESID 23 (A): H 8.370 8.370 8.878 -0.508 RESID 24 (E): N 118.900 118.900 115.984 2.916 RESID 24 (E): HA 3.860 3.860 4.309 -0.449 RESID 24 (E): CA 59.700 59.700 58.654 1.046 RESID 24 (E): CB 29.100 29.100 29.013 0.087 RESID 24 (E): H 8.410 8.410 9.081 -0.671 RESID 25 (T): N 117.400 117.400 116.256 1.144 RESID 25 (T): HA 3.670 3.670 4.060 -0.390 RESID 25 (T): CA 66.800 66.800 66.290 0.511 RESID 25 (T): CB 68.000 68.000 68.750 -0.750 RESID 25 (T): H 8.380 8.380 7.515 0.865 RESID 26 (A): N 125.100 125.100 123.863 1.237 RESID 26 (A): HA 3.190 3.190 4.033 -0.843 RESID 26 (A): CA 55.000 55.000 54.544 0.456 RESID 26 (A): CB 17.300 17.300 18.252 -0.952 RESID 26 (A): H 7.220 7.220 7.839 -0.619 RESID 27 (E): N 117.400 117.400 118.347 -0.947 RESID 27 (E): HA 2.590 2.590 3.795 -1.205 RESID 27 (E): CA 59.700 59.700 59.697 0.003 RESID 27 (E): CB 29.200 29.200 29.312 -0.112 RESID 27 (E): H 8.370 8.370 7.869 0.501 RESID 28 (K): N 116.300 116.300 118.153 -1.853 RESID 28 (K): HA 3.670 3.670 4.059 -0.389 RESID 28 (K): CA 59.600 59.600 59.084 0.516 RESID 28 (K): CB 32.200 32.200 32.125 0.075 RESID 28 (K): H 7.170 7.170 7.627 -0.457 RESID 29 (A): N 122.000 122.000 122.390 -0.390 RESID 29 (A): HA 4.090 4.090 4.223 -0.133 RESID 29 (A): CA 54.700 54.700 54.472 0.228 RESID 29 (A): CB 17.500 17.500 18.236 -0.736 RESID 29 (A): H 7.200 7.200 7.499 -0.299 RESID 30 (F): N 119.600 119.600 118.635 0.965 RESID 30 (F): HA 4.780 4.780 4.296 0.484 RESID 30 (F): CA 56.600 56.600 60.325 -3.725 RESID 30 (F): CB 37.400 37.400 38.581 -1.181 RESID 30 (F): H 8.610 8.610 8.582 0.028 RESID 31 (K): N 122.800 122.800 118.195 4.605 RESID 31 (K): HA 4.090 4.090 3.752 0.338 RESID 31 (K): CA 59.700 59.700 59.237 0.463 RESID 31 (K): CB 31.600 31.600 31.451 0.149 RESID 31 (K): H 9.030 9.030 7.984 1.046 RESID 32 (Q): N 119.600 119.600 119.244 0.356 RESID 32 (Q): HA 4.030 4.030 4.036 -0.006 RESID 32 (Q): CA 58.700 58.700 59.462 -0.762 RESID 32 (Q): CB 28.100 28.100 28.568 -0.468 RESID 32 (Q): H 7.510 7.510 7.737 -0.227 RESID 33 (Y): N 120.400 120.400 120.503 -0.103 RESID 33 (Y): HA 4.250 4.250 4.097 0.153 RESID 33 (Y): CA 61.800 61.800 61.494 0.306 RESID 33 (Y): CB 38.700 38.700 38.397 0.303 RESID 33 (Y): H 8.080 8.080 7.741 0.339 RESID 34 (A): N 122.300 122.300 121.681 0.619 RESID 34 (A): HA 3.780 3.780 4.162 -0.382 RESID 34 (A): CA 56.100 56.100 55.298 0.802 RESID 34 (A): CB 17.700 17.700 18.742 -1.042 RESID 34 (A): H 9.210 9.210 8.032 1.178 RESID 35 (N): N 117.700 117.700 117.716 -0.016 RESID 35 (N): HA 4.460 4.460 4.467 -0.007 RESID 35 (N): CA 57.000 57.000 55.887 1.113 RESID 35 (N): CB 39.000 39.000 38.058 0.942 RESID 35 (N): H 8.390 8.390 8.413 -0.023 RESID 36 (D): N 121.100 121.100 121.065 0.035 RESID 36 (D): HA 4.360 4.360 4.433 -0.073 RESID 36 (D): CA 56.700 56.700 56.844 -0.144 RESID 36 (D): CB 40.000 40.000 40.434 -0.433 RESID 36 (D): H 8.830 8.830 8.777 0.053 RESID 37 (N): N 115.200 115.200 113.843 1.357 RESID 37 (N): HA 4.610 4.610 4.747 -0.137 RESID 37 (N): CA 53.700 53.700 53.355 0.345 RESID 37 (N): CB 40.000 40.000 39.255 0.745 RESID 37 (N): H 7.390 7.390 7.666 -0.276 RESID 38 (G): N 108.200 108.200 108.506 -0.306 RESID 38 (G): CA 46.400 46.400 45.904 0.496 RESID 38 (G): H 7.800 7.800 8.138 -0.338 RESID 39 (V): N 120.800 120.800 121.308 -0.508 RESID 39 (V): HA 4.140 4.140 4.164 -0.024 RESID 39 (V): CA 61.700 61.700 62.046 -0.346 RESID 39 (V): CB 33.300 33.300 31.196 2.104 RESID 39 (V): H 8.120 8.120 8.077 0.043 RESID 40 (D): N 128.000 128.000 127.825 0.175 RESID 40 (D): HA 4.890 4.890 5.130 -0.240 RESID 40 (D): CA 52.800 52.800 52.943 -0.143 RESID 40 (D): CB 43.100 43.100 44.856 -1.756 RESID 40 (D): H 8.770 8.770 8.045 0.725 RESID 41 (G): N 107.100 107.100 108.661 -1.561 RESID 41 (G): CA 45.400 45.400 45.288 0.112 RESID 41 (G): H 7.910 7.910 8.327 -0.417 RESID 42 (V): N 120.300 120.300 122.809 -2.509 RESID 42 (V): HA 4.380 4.380 4.318 0.062 RESID 42 (V): CA 62.100 62.100 62.460 -0.360 RESID 42 (V): CB 33.400 33.400 33.086 0.314 RESID 42 (V): H 8.250 8.250 8.238 0.012 RESID 43 (W): N 130.700 130.700 128.205 2.495 RESID 43 (W): HA 5.360 5.360 5.309 0.051 RESID 43 (W): CA 57.600 57.600 56.180 1.420 RESID 43 (W): CB 30.200 30.200 32.337 -2.137 RESID 43 (W): H 9.360 9.360 8.565 0.795 RESID 44 (T): N 114.500 114.500 116.804 -2.304 RESID 44 (T): HA 4.830 4.830 4.638 0.192 RESID 44 (T): CA 60.300 60.300 61.405 -1.105 RESID 44 (T): CB 72.100 72.100 70.530 1.570 RESID 44 (T): H 9.400 9.400 8.642 0.758 RESID 45 (Y): N 120.100 120.100 128.497 -8.397 RESID 45 (Y): HA 4.970 4.970 4.801 0.169 RESID 45 (Y): CA 57.000 57.000 55.374 1.625 RESID 45 (Y): CB 41.600 41.600 40.151 1.449 RESID 45 (Y): H 8.580 8.580 8.764 -0.184 RESID 46 (D): N 128.300 128.300 129.310 -1.010 RESID 46 (D): HA 4.580 4.580 4.484 0.096 RESID 46 (D): CA 51.900 51.900 51.659 0.241 RESID 46 (D): CB 43.100 43.100 41.478 1.622 RESID 46 (D): H 7.580 7.580 7.892 -0.312 RESID 47 (D): N 124.800 124.800 125.448 -0.648 RESID 47 (D): HA 4.110 4.110 4.158 -0.048 RESID 47 (D): CA 56.500 56.500 56.773 -0.273 RESID 47 (D): CB 42.100 42.100 40.229 1.871 RESID 47 (D): H 8.590 8.590 8.105 0.485 RESID 48 (A): N 119.700 119.700 122.471 -2.771 RESID 48 (A): HA 4.090 4.090 4.028 0.062 RESID 48 (A): CA 55.000 55.000 54.474 0.526 RESID 48 (A): CB 18.300 18.300 18.966 -0.666 RESID 48 (A): H 8.340 8.340 7.771 0.569 RESID 49 (T): N 103.200 103.200 106.570 -3.370 RESID 49 (T): HA 4.390 4.390 4.415 -0.025 RESID 49 (T): CA 60.200 60.200 60.432 -0.232 RESID 49 (T): CB 70.000 70.000 68.925 1.075 RESID 49 (T): H 7.000 7.000 7.705 -0.705 RESID 50 (K): N 123.100 123.100 119.135 3.965 RESID 50 (K): HA 4.190 4.190 3.904 0.286 RESID 50 (K): CA 56.600 56.600 57.430 -0.830 RESID 50 (K): CB 28.600 28.600 29.823 -1.224 RESID 50 (K): H 7.860 7.860 7.748 0.112 RESID 51 (T): N 111.200 111.200 115.593 -4.393 RESID 51 (T): HA 5.490 5.490 5.060 0.430 RESID 51 (T): CA 62.300 62.300 62.264 0.036 RESID 51 (T): CB 72.100 72.100 70.952 1.148 RESID 51 (T): H 7.390 7.390 7.411 -0.021 RESID 52 (F): N 131.000 131.000 127.992 3.008 RESID 52 (F): HA 5.630 5.630 5.513 0.117 RESID 52 (F): CA 57.300 57.300 56.091 1.209 RESID 52 (F): CB 42.600 42.600 40.890 1.710 RESID 52 (F): H 10.390 10.390 9.353 1.037 RESID 53 (T): N 117.400 117.400 118.364 -0.964 RESID 53 (T): HA 5.270 5.270 4.391 0.879 RESID 53 (T): CA 61.200 61.200 61.010 0.190 RESID 53 (T): CB 71.000 71.000 70.524 0.476 RESID 53 (T): H 9.180 9.180 8.833 0.347 RESID 54 (V): N 123.000 123.000 123.070 -0.070 RESID 54 (V): HA 4.460 4.460 3.505 0.955 RESID 54 (V): CA 58.100 58.100 60.079 -1.979 RESID 54 (V): CB 32.300 32.300 33.844 -1.544 RESID 54 (V): H 8.280 8.280 7.633 0.647 RESID 55 (T): N 123.900 123.900 121.866 2.034 RESID 55 (T): HA 4.700 4.700 4.660 0.040 RESID 55 (T): CA 61.200 61.200 60.070 1.130 RESID 55 (T): CB 70.700 70.700 70.755 -0.055 RESID 55 (T): H 8.320 8.320 7.701 0.619 N HA C CA CB H RESID 3 (Y): 0.665 0.208 ----- 1.730 3.576 0.012 RESID 4 (K): -1.342 0.438 ----- -0.138 1.321 0.605 RESID 5 (L): -1.412 -0.733 ----- -0.059 -3.729 -0.073 RESID 6 (V): 1.129 -0.130 ----- 0.736 -0.798 1.347 RESID 7 (I): -3.150 -0.042 ----- -0.227 0.541 0.212 RESID 8 (N): 1.304 0.285 ----- -1.470 -0.592 1.068 RESID 9 (G): 2.855 ----- ----- 0.351 ----- -0.159 RESID 10 (K): -0.736 0.010 ----- 0.571 0.872 0.884 RESID 11 (T): -0.486 0.011 ----- 0.311 -0.645 0.921 RESID 12 (L): 2.115 -0.107 ----- 0.555 -0.142 -0.398 RESID 13 (K): -1.175 0.164 ----- -1.295 -0.943 -0.317 RESID 14 (G): -1.546 ----- ----- -0.732 ----- -0.477 RESID 15 (E): -0.710 0.791 ----- -1.693 0.202 -0.185 RESID 16 (T): -1.921 -0.081 ----- -0.319 -0.837 0.624 RESID 17 (T): -2.904 0.244 ----- -0.197 0.933 -0.079 RESID 18 (T): 0.479 0.096 ----- 0.650 -0.411 0.258 RESID 19 (K): -1.681 0.939 ----- -0.124 -0.212 -0.335 RESID 20 (A): -0.863 0.267 ----- -0.561 2.566 1.368 RESID 21 (V): -4.047 -0.084 ----- -0.924 0.387 -0.064 RESID 22 (D): -4.138 -0.043 ----- -1.653 -0.836 -0.385 RESID 23 (A): -5.795 -0.508 ----- -0.213 -1.431 -0.508 RESID 24 (E): 2.916 -0.449 ----- 1.046 0.087 -0.671 RESID 25 (T): 1.144 -0.390 ----- 0.511 -0.750 0.865 RESID 26 (A): 1.237 -0.843 ----- 0.456 -0.952 -0.619 RESID 27 (E): -0.947 -1.205 ----- 0.003 -0.112 0.501 RESID 28 (K): -1.853 -0.389 ----- 0.516 0.075 -0.457 RESID 29 (A): -0.390 -0.133 ----- 0.228 -0.736 -0.299 RESID 30 (F): 0.965 0.484 ----- -3.725 -1.181 0.028 RESID 31 (K): 4.605 0.338 ----- 0.463 0.149 1.046 RESID 32 (Q): 0.356 -0.006 ----- -0.762 -0.468 -0.227 RESID 33 (Y): -0.103 0.153 ----- 0.306 0.303 0.339 RESID 34 (A): 0.619 -0.382 ----- 0.802 -1.042 1.178 RESID 35 (N): -0.016 -0.007 ----- 1.113 0.942 -0.023 RESID 36 (D): 0.035 -0.073 ----- -0.144 -0.433 0.053 RESID 37 (N): 1.357 -0.137 ----- 0.345 0.745 -0.276 RESID 38 (G): -0.306 ----- ----- 0.496 ----- -0.338 RESID 39 (V): -0.508 -0.024 ----- -0.346 2.104 0.043 RESID 40 (D): 0.175 -0.240 ----- -0.143 -1.756 0.725 RESID 41 (G): -1.561 ----- ----- 0.112 ----- -0.417 RESID 42 (V): -2.509 0.062 ----- -0.360 0.314 0.012 RESID 43 (W): 2.495 0.051 ----- 1.420 -2.137 0.795 RESID 44 (T): -2.304 0.192 ----- -1.105 1.570 0.758 RESID 45 (Y): -8.397 0.169 ----- 1.625 1.449 -0.184 RESID 46 (D): -1.010 0.096 ----- 0.241 1.622 -0.312 RESID 47 (D): -0.648 -0.048 ----- -0.273 1.871 0.485 RESID 48 (A): -2.771 0.062 ----- 0.526 -0.666 0.569 RESID 49 (T): -3.370 -0.025 ----- -0.232 1.075 -0.705 RESID 50 (K): 3.965 0.286 ----- -0.830 -1.224 0.112 RESID 51 (T): -4.393 0.430 ----- 0.036 1.148 -0.021 RESID 52 (F): 3.008 0.117 ----- 1.209 1.710 1.037 RESID 53 (T): -0.964 0.879 ----- 0.190 0.476 0.347 RESID 54 (V): -0.070 0.955 ----- -1.979 -1.544 0.647 RESID 55 (T): 2.034 0.040 ----- 1.130 -0.055 0.619 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 53 Average Difference: 0.577 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 58 Average Difference: -0.047 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 54 Average Difference: 0.025 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 50 Average Difference: -0.033 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 54 Average Difference: -0.187 +/- 0.560 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.781 0.269 RESID 2 (Q): CA 55.600 55.600 54.495 1.105 RESID 2 (Q): CB 30.700 30.700 29.961 0.739 RESID 2 (Q): H 8.410 8.410 8.108 0.302 RESID 3 (Y): N 124.000 124.000 122.514 1.486 RESID 3 (Y): HA 5.360 5.360 5.129 0.231 RESID 3 (Y): CA 57.100 57.100 57.211 -0.111 RESID 3 (Y): CB 43.600 43.600 41.310 2.290 RESID 3 (Y): H 9.070 9.070 9.112 -0.042 RESID 4 (K): N 122.500 122.500 121.924 0.576 RESID 4 (K): HA 5.220 5.220 5.138 0.082 RESID 4 (K): CA 55.000 55.000 55.012 -0.012 RESID 4 (K): CB 36.000 36.000 36.689 -0.689 RESID 4 (K): H 9.100 9.100 8.525 0.575 RESID 5 (L): N 126.400 126.400 124.760 1.640 RESID 5 (L): HA 4.970 4.970 4.767 0.203 RESID 5 (L): CA 52.800 52.800 53.302 -0.502 RESID 5 (L): CB 42.600 42.600 46.309 -3.708 RESID 5 (L): H 8.620 8.620 8.703 -0.083 RESID 6 (V): N 127.000 127.000 125.472 1.528 RESID 6 (V): HA 4.160 4.160 4.253 -0.093 RESID 6 (V): CA 62.300 62.300 61.916 0.384 RESID 6 (V): CB 32.700 32.700 32.803 -0.103 RESID 6 (V): H 9.190 9.190 8.159 1.031 RESID 7 (I): N 125.400 125.400 129.136 -3.736 RESID 7 (I): HA 4.090 4.090 4.106 -0.016 RESID 7 (I): CA 60.700 60.700 61.023 -0.323 RESID 7 (I): CB 39.000 39.000 38.273 0.727 RESID 7 (I): H 8.800 8.800 8.935 -0.135 RESID 8 (N): N 128.900 128.900 127.373 1.527 RESID 8 (N): HA 5.280 5.280 5.025 0.255 RESID 8 (N): CA 50.800 50.800 52.297 -1.497 RESID 8 (N): CB 38.100 38.100 38.640 -0.540 RESID 8 (N): H 8.990 8.990 7.989 1.001 RESID 9 (G): N 110.200 110.200 107.513 2.687 RESID 9 (G): CA 44.700 44.700 44.160 0.540 RESID 9 (G): H 7.920 7.920 8.338 -0.418 RESID 10 (K): N 120.700 120.700 122.863 -2.163 RESID 10 (K): HA 4.060 4.060 4.054 0.006 RESID 10 (K): CA 59.200 59.200 58.998 0.202 RESID 10 (K): CB 32.900 32.900 32.580 0.320 RESID 10 (K): H 9.520 9.520 8.846 0.674 RESID 11 (T): N 108.900 108.900 108.366 0.534 RESID 11 (T): HA 4.360 4.360 4.413 -0.053 RESID 11 (T): CA 62.000 62.000 62.271 -0.271 RESID 11 (T): CB 69.800 69.800 70.537 -0.737 RESID 11 (T): H 8.790 8.790 7.964 0.826 RESID 12 (L): N 125.700 125.700 123.684 2.016 RESID 12 (L): HA 4.440 4.440 4.539 -0.099 RESID 12 (L): CA 55.000 55.000 54.547 0.453 RESID 12 (L): CB 43.300 43.300 43.477 -0.177 RESID 12 (L): H 7.580 7.580 8.227 -0.647 RESID 13 (K): N 123.500 123.500 124.569 -1.069 RESID 13 (K): HA 5.120 5.120 5.176 -0.056 RESID 13 (K): CA 53.900 53.900 55.216 -1.316 RESID 13 (K): CB 34.800 34.800 35.345 -0.545 RESID 13 (K): H 8.140 8.140 8.505 -0.365 RESID 14 (G): N 109.100 109.100 112.080 -2.980 RESID 14 (G): CA 45.200 45.200 45.781 -0.581 RESID 14 (G): H 8.340 8.340 8.882 -0.542 RESID 15 (E): N 118.200 118.200 118.279 -0.079 RESID 15 (E): HA 5.600 5.600 4.876 0.724 RESID 15 (E): CA 54.500 54.500 55.129 -0.629 RESID 15 (E): CB 33.800 33.800 33.878 -0.078 RESID 15 (E): H 8.390 8.390 8.534 -0.144 RESID 16 (T): N 115.600 115.600 114.489 1.111 RESID 16 (T): HA 4.730 4.730 4.701 0.029 RESID 16 (T): CA 60.600 60.600 61.229 -0.629 RESID 16 (T): CB 69.500 69.500 70.014 -0.514 RESID 16 (T): H 8.820 8.820 8.174 0.646 RESID 17 (T): N 111.800 111.800 116.038 -4.238 RESID 17 (T): HA 5.790 5.790 5.514 0.276 RESID 17 (T): CA 59.800 59.800 60.151 -0.351 RESID 17 (T): CB 73.100 73.100 71.919 1.181 RESID 17 (T): H 8.140 8.140 8.318 -0.178 RESID 18 (T): N 115.100 115.100 114.410 0.690 RESID 18 (T): HA 4.640 4.640 4.554 0.086 RESID 18 (T): CA 61.900 61.900 60.921 0.979 RESID 18 (T): CB 70.000 70.000 69.350 0.650 RESID 18 (T): H 8.930 8.930 8.823 0.107 RESID 19 (K): N 124.300 124.300 120.376 3.924 RESID 19 (K): HA 5.330 5.330 4.930 0.400 RESID 19 (K): CA 55.000 55.000 55.808 -0.808 RESID 19 (K): CB 33.800 33.800 35.367 -1.567 RESID 19 (K): H 7.950 7.950 8.262 -0.312 RESID 20 (A): N 124.600 124.600 125.880 -1.280 RESID 20 (A): HA 4.780 4.780 4.754 0.026 RESID 20 (A): CA 50.900 50.900 51.932 -1.032 RESID 20 (A): CB 23.800 23.800 21.334 2.466 RESID 20 (A): H 9.110 9.110 8.923 0.187 RESID 21 (V): N 115.300 115.300 116.015 -0.715 RESID 21 (V): HA 4.110 4.110 3.870 0.240 RESID 21 (V): CA 63.300 63.300 64.682 -1.382 RESID 21 (V): CB 32.200 32.200 31.576 0.624 RESID 21 (V): H 8.480 8.480 8.715 -0.235 RESID 22 (D): N 115.200 115.200 115.038 0.162 RESID 22 (D): HA 4.710 4.710 4.835 -0.125 RESID 22 (D): CA 52.400 52.400 52.433 -0.033 RESID 22 (D): CB 42.200 42.200 42.462 -0.262 RESID 22 (D): H 7.310 7.310 7.603 -0.293 RESID 23 (A): N 121.000 121.000 122.079 -1.079 RESID 23 (A): HA 3.340 3.340 3.826 -0.486 RESID 23 (A): CA 54.900 54.900 54.680 0.220 RESID 23 (A): CB 17.500 17.500 18.679 -1.179 RESID 23 (A): H 8.370 8.370 8.681 -0.311 RESID 24 (E): N 118.900 118.900 119.239 -0.339 RESID 24 (E): HA 3.860 3.860 3.932 -0.072 RESID 24 (E): CA 59.700 59.700 59.025 0.675 RESID 24 (E): CB 29.100 29.100 27.804 1.296 RESID 24 (E): H 8.410 8.410 8.628 -0.218 RESID 25 (T): N 117.400 117.400 116.534 0.866 RESID 25 (T): HA 3.670 3.670 4.012 -0.342 RESID 25 (T): CA 66.800 66.800 66.230 0.570 RESID 25 (T): CB 68.000 68.000 68.588 -0.588 RESID 25 (T): H 8.380 8.380 7.724 0.656 RESID 26 (A): N 125.100 125.100 124.267 0.833 RESID 26 (A): HA 3.190 3.190 3.856 -0.666 RESID 26 (A): CA 55.000 55.000 54.788 0.212 RESID 26 (A): CB 17.300 17.300 17.869 -0.569 RESID 26 (A): H 7.220 7.220 7.414 -0.194 RESID 27 (E): N 117.400 117.400 117.305 0.095 RESID 27 (E): HA 2.590 2.590 3.751 -1.161 RESID 27 (E): CA 59.700 59.700 59.078 0.622 RESID 27 (E): CB 29.200 29.200 29.485 -0.285 RESID 27 (E): H 8.370 8.370 8.400 -0.030 RESID 28 (K): N 116.300 116.300 118.880 -2.580 RESID 28 (K): HA 3.670 3.670 4.090 -0.420 RESID 28 (K): CA 59.600 59.600 58.120 1.480 RESID 28 (K): CB 32.200 32.200 32.227 -0.027 RESID 28 (K): H 7.170 7.170 7.466 -0.296 RESID 29 (A): N 122.000 122.000 122.433 -0.433 RESID 29 (A): HA 4.090 4.090 4.104 -0.014 RESID 29 (A): CA 54.700 54.700 54.590 0.111 RESID 29 (A): CB 17.500 17.500 18.339 -0.839 RESID 29 (A): H 7.200 7.200 7.171 0.029 RESID 30 (F): N 119.600 119.600 118.368 1.232 RESID 30 (F): HA 4.780 4.780 4.117 0.663 RESID 30 (F): CA 56.600 56.600 60.715 -4.115 RESID 30 (F): CB 37.400 37.400 38.316 -0.916 RESID 30 (F): H 8.610 8.610 8.687 -0.077 RESID 31 (K): N 122.800 122.800 117.936 4.864 RESID 31 (K): HA 4.090 4.090 3.554 0.536 RESID 31 (K): CA 59.700 59.700 59.367 0.334 RESID 31 (K): CB 31.600 31.600 31.858 -0.258 RESID 31 (K): H 9.030 9.030 7.605 1.425 RESID 32 (Q): N 119.600 119.600 118.953 0.647 RESID 32 (Q): HA 4.030 4.030 4.050 -0.020 RESID 32 (Q): CA 58.700 58.700 59.471 -0.771 RESID 32 (Q): CB 28.100 28.100 28.519 -0.419 RESID 32 (Q): H 7.510 7.510 7.866 -0.356 RESID 33 (Y): N 120.400 120.400 120.339 0.061 RESID 33 (Y): HA 4.250 4.250 4.111 0.139 RESID 33 (Y): CA 61.800 61.800 61.430 0.370 RESID 33 (Y): CB 38.700 38.700 38.241 0.459 RESID 33 (Y): H 8.080 8.080 7.763 0.317 RESID 34 (A): N 122.300 122.300 121.218 1.082 RESID 34 (A): HA 3.780 3.780 4.133 -0.353 RESID 34 (A): CA 56.100 56.100 55.228 0.872 RESID 34 (A): CB 17.700 17.700 18.685 -0.985 RESID 34 (A): H 9.210 9.210 7.954 1.256 RESID 35 (N): N 117.700 117.700 117.189 0.511 RESID 35 (N): HA 4.460 4.460 4.471 -0.011 RESID 35 (N): CA 57.000 57.000 55.986 1.014 RESID 35 (N): CB 39.000 39.000 38.080 0.920 RESID 35 (N): H 8.390 8.390 8.035 0.355 RESID 36 (D): N 121.100 121.100 120.628 0.472 RESID 36 (D): HA 4.360 4.360 4.377 -0.017 RESID 36 (D): CA 56.700 56.700 57.111 -0.411 RESID 36 (D): CB 40.000 40.000 40.455 -0.455 RESID 36 (D): H 8.830 8.830 8.750 0.080 RESID 37 (N): N 115.200 115.200 114.018 1.182 RESID 37 (N): HA 4.610 4.610 4.731 -0.121 RESID 37 (N): CA 53.700 53.700 53.367 0.333 RESID 37 (N): CB 40.000 40.000 39.244 0.756 RESID 37 (N): H 7.390 7.390 7.675 -0.285 RESID 38 (G): N 108.200 108.200 108.495 -0.295 RESID 38 (G): CA 46.400 46.400 45.846 0.554 RESID 38 (G): H 7.800 7.800 8.117 -0.317 RESID 39 (V): N 120.800 120.800 121.344 -0.544 RESID 39 (V): HA 4.140 4.140 4.394 -0.255 RESID 39 (V): CA 61.700 61.700 62.182 -0.482 RESID 39 (V): CB 33.300 33.300 31.375 1.925 RESID 39 (V): H 8.120 8.120 7.966 0.154 RESID 40 (D): N 128.000 128.000 127.539 0.461 RESID 40 (D): HA 4.890 4.890 5.119 -0.229 RESID 40 (D): CA 52.800 52.800 52.657 0.142 RESID 40 (D): CB 43.100 43.100 44.742 -1.642 RESID 40 (D): H 8.770 8.770 8.062 0.708 RESID 41 (G): N 107.100 107.100 109.117 -2.017 RESID 41 (G): CA 45.400 45.400 45.402 -0.002 RESID 41 (G): H 7.910 7.910 8.401 -0.491 RESID 42 (V): N 120.300 120.300 123.382 -3.082 RESID 42 (V): HA 4.380 4.380 4.538 -0.158 RESID 42 (V): CA 62.100 62.100 60.974 1.126 RESID 42 (V): CB 33.400 33.400 32.905 0.495 RESID 42 (V): H 8.250 8.250 7.967 0.283 RESID 43 (W): N 130.700 130.700 129.965 0.735 RESID 43 (W): HA 5.360 5.360 5.792 -0.432 RESID 43 (W): CA 57.600 57.600 55.921 1.679 RESID 43 (W): CB 30.200 30.200 32.518 -2.318 RESID 43 (W): H 9.360 9.360 8.644 0.716 RESID 44 (T): N 114.500 114.500 113.371 1.129 RESID 44 (T): HA 4.830 4.830 4.719 0.111 RESID 44 (T): CA 60.300 60.300 60.530 -0.230 RESID 44 (T): CB 72.100 72.100 71.938 0.162 RESID 44 (T): H 9.400 9.400 8.855 0.545 RESID 45 (Y): N 120.100 120.100 121.371 -1.271 RESID 45 (Y): HA 4.970 4.970 4.368 0.602 RESID 45 (Y): CA 57.000 57.000 57.285 -0.285 RESID 45 (Y): CB 41.600 41.600 41.751 -0.151 RESID 45 (Y): H 8.580 8.580 8.401 0.179 RESID 46 (D): N 128.300 128.300 127.630 0.670 RESID 46 (D): HA 4.580 4.580 4.554 0.026 RESID 46 (D): CA 51.900 51.900 52.018 -0.118 RESID 46 (D): CB 43.100 43.100 41.937 1.163 RESID 46 (D): H 7.580 7.580 7.794 -0.214 RESID 47 (D): N 124.800 124.800 125.742 -0.942 RESID 47 (D): HA 4.110 4.110 4.101 0.009 RESID 47 (D): CA 56.500 56.500 56.351 0.149 RESID 47 (D): CB 42.100 42.100 40.463 1.637 RESID 47 (D): H 8.590 8.590 8.072 0.518 RESID 48 (A): N 119.700 119.700 121.526 -1.826 RESID 48 (A): HA 4.090 4.090 4.022 0.068 RESID 48 (A): CA 55.000 55.000 54.590 0.410 RESID 48 (A): CB 18.300 18.300 18.823 -0.523 RESID 48 (A): H 8.340 8.340 7.796 0.544 RESID 49 (T): N 103.200 103.200 107.544 -4.344 RESID 49 (T): HA 4.390 4.390 4.417 -0.027 RESID 49 (T): CA 60.200 60.200 60.107 0.093 RESID 49 (T): CB 70.000 70.000 68.894 1.106 RESID 49 (T): H 7.000 7.000 7.627 -0.627 RESID 50 (K): N 123.100 123.100 119.707 3.393 RESID 50 (K): HA 4.190 4.190 4.049 0.141 RESID 50 (K): CA 56.600 56.600 57.781 -1.181 RESID 50 (K): CB 28.600 28.600 29.467 -0.867 RESID 50 (K): H 7.860 7.860 7.938 -0.078 RESID 51 (T): N 111.200 111.200 114.098 -2.898 RESID 51 (T): HA 5.490 5.490 5.192 0.298 RESID 51 (T): CA 62.300 62.300 61.803 0.497 RESID 51 (T): CB 72.100 72.100 72.142 -0.042 RESID 51 (T): H 7.390 7.390 7.351 0.039 RESID 52 (F): N 131.000 131.000 126.035 4.965 RESID 52 (F): HA 5.630 5.630 5.144 0.486 RESID 52 (F): CA 57.300 57.300 56.361 0.939 RESID 52 (F): CB 42.600 42.600 41.362 1.238 RESID 52 (F): H 10.390 10.390 8.780 1.610 RESID 53 (T): N 117.400 117.400 115.141 2.259 RESID 53 (T): HA 5.270 5.270 4.430 0.840 RESID 53 (T): CA 61.200 61.200 61.902 -0.702 RESID 53 (T): CB 71.000 71.000 71.004 -0.004 RESID 53 (T): H 9.180 9.180 8.501 0.679 RESID 54 (V): N 123.000 123.000 127.445 -4.445 RESID 54 (V): HA 4.460 4.460 3.872 0.588 RESID 54 (V): CA 58.100 58.100 58.831 -0.731 RESID 54 (V): CB 32.300 32.300 32.555 -0.255 RESID 54 (V): H 8.280 8.280 7.804 0.476 RESID 55 (T): N 123.900 123.900 123.794 0.106 RESID 55 (T): HA 4.700 4.700 4.622 0.078 RESID 55 (T): CA 61.200 61.200 60.985 0.215 RESID 55 (T): CB 70.700 70.700 70.724 -0.024 RESID 55 (T): H 8.320 8.320 8.572 -0.252 N HA C CA CB H RESID 3 (Y): 1.486 0.231 ----- -0.111 2.290 -0.042 RESID 4 (K): 0.576 0.082 ----- -0.012 -0.689 0.575 RESID 5 (L): 1.640 0.203 ----- -0.502 -3.708 -0.083 RESID 6 (V): 1.528 -0.093 ----- 0.384 -0.103 1.031 RESID 7 (I): -3.736 -0.016 ----- -0.323 0.727 -0.135 RESID 8 (N): 1.527 0.255 ----- -1.497 -0.540 1.001 RESID 9 (G): 2.687 ----- ----- 0.540 ----- -0.418 RESID 10 (K): -2.163 0.006 ----- 0.202 0.320 0.674 RESID 11 (T): 0.534 -0.053 ----- -0.271 -0.737 0.826 RESID 12 (L): 2.016 -0.099 ----- 0.453 -0.177 -0.647 RESID 13 (K): -1.069 -0.056 ----- -1.316 -0.545 -0.365 RESID 14 (G): -2.980 ----- ----- -0.581 ----- -0.542 RESID 15 (E): -0.079 0.724 ----- -0.629 -0.078 -0.144 RESID 16 (T): 1.111 0.029 ----- -0.629 -0.514 0.646 RESID 17 (T): -4.238 0.276 ----- -0.351 1.181 -0.178 RESID 18 (T): 0.690 0.086 ----- 0.979 0.650 0.107 RESID 19 (K): 3.924 0.400 ----- -0.808 -1.567 -0.312 RESID 20 (A): -1.280 0.026 ----- -1.032 2.466 0.187 RESID 21 (V): -0.715 0.240 ----- -1.382 0.624 -0.235 RESID 22 (D): 0.162 -0.125 ----- -0.033 -0.262 -0.293 RESID 23 (A): -1.079 -0.486 ----- 0.220 -1.179 -0.311 RESID 24 (E): -0.339 -0.072 ----- 0.675 1.296 -0.218 RESID 25 (T): 0.866 -0.342 ----- 0.570 -0.588 0.656 RESID 26 (A): 0.833 -0.666 ----- 0.212 -0.569 -0.194 RESID 27 (E): 0.095 -1.161 ----- 0.622 -0.285 -0.030 RESID 28 (K): -2.580 -0.420 ----- 1.480 -0.027 -0.296 RESID 29 (A): -0.433 -0.014 ----- 0.111 -0.839 0.029 RESID 30 (F): 1.232 0.663 ----- -4.115 -0.916 -0.077 RESID 31 (K): 4.864 0.536 ----- 0.334 -0.258 1.425 RESID 32 (Q): 0.647 -0.020 ----- -0.771 -0.419 -0.356 RESID 33 (Y): 0.061 0.139 ----- 0.370 0.459 0.317 RESID 34 (A): 1.082 -0.353 ----- 0.872 -0.985 1.256 RESID 35 (N): 0.511 -0.011 ----- 1.014 0.920 0.355 RESID 36 (D): 0.472 -0.017 ----- -0.411 -0.455 0.080 RESID 37 (N): 1.182 -0.121 ----- 0.333 0.756 -0.285 RESID 38 (G): -0.295 ----- ----- 0.554 ----- -0.317 RESID 39 (V): -0.544 -0.255 ----- -0.482 1.925 0.154 RESID 40 (D): 0.461 -0.229 ----- 0.142 -1.642 0.708 RESID 41 (G): -2.017 ----- ----- -0.002 ----- -0.491 RESID 42 (V): -3.082 -0.158 ----- 1.126 0.495 0.283 RESID 43 (W): 0.735 -0.432 ----- 1.679 -2.318 0.716 RESID 44 (T): 1.129 0.111 ----- -0.230 0.162 0.545 RESID 45 (Y): -1.271 0.602 ----- -0.285 -0.151 0.179 RESID 46 (D): 0.670 0.026 ----- -0.118 1.163 -0.214 RESID 47 (D): -0.942 0.009 ----- 0.149 1.637 0.518 RESID 48 (A): -1.826 0.068 ----- 0.410 -0.523 0.544 RESID 49 (T): -4.344 -0.027 ----- 0.093 1.106 -0.627 RESID 50 (K): 3.393 0.141 ----- -1.181 -0.867 -0.078 RESID 51 (T): -2.898 0.298 ----- 0.497 -0.042 0.039 RESID 52 (F): 4.965 0.486 ----- 0.939 1.238 1.610 RESID 53 (T): 2.259 0.840 ----- -0.702 -0.004 0.679 RESID 54 (V): -4.445 0.588 ----- -0.731 -0.255 0.476 RESID 55 (T): 0.106 0.078 ----- 0.215 -0.024 -0.252 DATA CS_STAT_INFO N RMS: 2.111 ppm Count: 53 Average Difference: -0.021 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 58 Average Difference: -0.038 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 54 Average Difference: 0.041 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 50 Average Difference: 0.022 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 54 Average Difference: -0.163 +/- 0.530 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.447 0.603 RESID 2 (Q): CA 55.600 55.600 55.413 0.187 RESID 2 (Q): CB 30.700 30.700 31.630 -0.930 RESID 2 (Q): H 8.410 8.410 8.108 0.302 RESID 3 (Y): N 124.000 124.000 123.420 0.580 RESID 3 (Y): HA 5.360 5.360 5.228 0.132 RESID 3 (Y): CA 57.100 57.100 57.344 -0.244 RESID 3 (Y): CB 43.600 43.600 40.577 3.023 RESID 3 (Y): H 9.070 9.070 8.916 0.154 RESID 4 (K): N 122.500 122.500 121.583 0.917 RESID 4 (K): HA 5.220 5.220 4.879 0.341 RESID 4 (K): CA 55.000 55.000 54.785 0.215 RESID 4 (K): CB 36.000 36.000 35.873 0.127 RESID 4 (K): H 9.100 9.100 9.194 -0.094 RESID 5 (L): N 126.400 126.400 125.651 0.749 RESID 5 (L): HA 4.970 4.970 4.674 0.296 RESID 5 (L): CA 52.800 52.800 54.425 -1.625 RESID 5 (L): CB 42.600 42.600 46.175 -3.575 RESID 5 (L): H 8.620 8.620 8.292 0.328 RESID 6 (V): N 127.000 127.000 127.022 -0.022 RESID 6 (V): HA 4.160 4.160 4.325 -0.165 RESID 6 (V): CA 62.300 62.300 61.573 0.727 RESID 6 (V): CB 32.700 32.700 32.909 -0.209 RESID 6 (V): H 9.190 9.190 7.872 1.318 RESID 7 (I): N 125.400 125.400 128.822 -3.422 RESID 7 (I): HA 4.090 4.090 4.115 -0.025 RESID 7 (I): CA 60.700 60.700 61.052 -0.352 RESID 7 (I): CB 39.000 39.000 38.347 0.653 RESID 7 (I): H 8.800 8.800 8.756 0.044 RESID 8 (N): N 128.900 128.900 127.604 1.296 RESID 8 (N): HA 5.280 5.280 4.980 0.300 RESID 8 (N): CA 50.800 50.800 52.297 -1.497 RESID 8 (N): CB 38.100 38.100 38.659 -0.559 RESID 8 (N): H 8.990 8.990 7.964 1.026 RESID 9 (G): N 110.200 110.200 106.984 3.216 RESID 9 (G): CA 44.700 44.700 44.407 0.293 RESID 9 (G): H 7.920 7.920 8.207 -0.287 RESID 10 (K): N 120.700 120.700 122.943 -2.243 RESID 10 (K): HA 4.060 4.060 4.028 0.032 RESID 10 (K): CA 59.200 59.200 58.587 0.613 RESID 10 (K): CB 32.900 32.900 32.408 0.492 RESID 10 (K): H 9.520 9.520 8.707 0.813 RESID 11 (T): N 108.900 108.900 108.428 0.472 RESID 11 (T): HA 4.360 4.360 4.314 0.046 RESID 11 (T): CA 62.000 62.000 62.658 -0.658 RESID 11 (T): CB 69.800 69.800 69.294 0.506 RESID 11 (T): H 8.790 8.790 7.511 1.279 RESID 12 (L): N 125.700 125.700 123.794 1.906 RESID 12 (L): HA 4.440 4.440 4.625 -0.185 RESID 12 (L): CA 55.000 55.000 54.077 0.923 RESID 12 (L): CB 43.300 43.300 43.468 -0.168 RESID 12 (L): H 7.580 7.580 7.763 -0.183 RESID 13 (K): N 123.500 123.500 125.451 -1.951 RESID 13 (K): HA 5.120 5.120 4.998 0.122 RESID 13 (K): CA 53.900 53.900 55.293 -1.393 RESID 13 (K): CB 34.800 34.800 35.510 -0.710 RESID 13 (K): H 8.140 8.140 8.514 -0.374 RESID 14 (G): N 109.100 109.100 111.156 -2.056 RESID 14 (G): CA 45.200 45.200 45.963 -0.763 RESID 14 (G): H 8.340 8.340 8.763 -0.423 RESID 15 (E): N 118.200 118.200 118.940 -0.740 RESID 15 (E): HA 5.600 5.600 5.310 0.290 RESID 15 (E): CA 54.500 54.500 55.497 -0.997 RESID 15 (E): CB 33.800 33.800 33.431 0.368 RESID 15 (E): H 8.390 8.390 8.485 -0.095 RESID 16 (T): N 115.600 115.600 113.548 2.052 RESID 16 (T): HA 4.730 4.730 4.524 0.205 RESID 16 (T): CA 60.600 60.600 62.043 -1.443 RESID 16 (T): CB 69.500 69.500 70.417 -0.917 RESID 16 (T): H 8.820 8.820 8.323 0.497 RESID 17 (T): N 111.800 111.800 114.664 -2.864 RESID 17 (T): HA 5.790 5.790 5.376 0.414 RESID 17 (T): CA 59.800 59.800 60.259 -0.459 RESID 17 (T): CB 73.100 73.100 72.418 0.682 RESID 17 (T): H 8.140 8.140 8.248 -0.108 RESID 18 (T): N 115.100 115.100 114.387 0.713 RESID 18 (T): HA 4.640 4.640 4.526 0.114 RESID 18 (T): CA 61.900 61.900 61.195 0.705 RESID 18 (T): CB 70.000 70.000 69.981 0.019 RESID 18 (T): H 8.930 8.930 8.426 0.504 RESID 19 (K): N 124.300 124.300 125.412 -1.112 RESID 19 (K): HA 5.330 5.330 4.698 0.632 RESID 19 (K): CA 55.000 55.000 55.492 -0.492 RESID 19 (K): CB 33.800 33.800 33.882 -0.082 RESID 19 (K): H 7.950 7.950 8.388 -0.438 RESID 20 (A): N 124.600 124.600 126.133 -1.533 RESID 20 (A): HA 4.780 4.780 4.610 0.170 RESID 20 (A): CA 50.900 50.900 51.370 -0.470 RESID 20 (A): CB 23.800 23.800 22.005 1.795 RESID 20 (A): H 9.110 9.110 8.304 0.806 RESID 21 (V): N 115.300 115.300 119.199 -3.899 RESID 21 (V): HA 4.110 4.110 3.855 0.255 RESID 21 (V): CA 63.300 63.300 64.837 -1.537 RESID 21 (V): CB 32.200 32.200 31.372 0.829 RESID 21 (V): H 8.480 8.480 8.693 -0.213 RESID 22 (D): N 115.200 115.200 113.882 1.318 RESID 22 (D): HA 4.710 4.710 4.949 -0.239 RESID 22 (D): CA 52.400 52.400 52.888 -0.488 RESID 22 (D): CB 42.200 42.200 41.469 0.731 RESID 22 (D): H 7.310 7.310 7.704 -0.394 RESID 23 (A): N 121.000 121.000 121.580 -0.580 RESID 23 (A): HA 3.340 3.340 3.720 -0.380 RESID 23 (A): CA 54.900 54.900 54.898 0.002 RESID 23 (A): CB 17.500 17.500 18.457 -0.957 RESID 23 (A): H 8.370 8.370 8.782 -0.412 RESID 24 (E): N 118.900 118.900 118.978 -0.078 RESID 24 (E): HA 3.860 3.860 3.866 -0.006 RESID 24 (E): CA 59.700 59.700 58.916 0.784 RESID 24 (E): CB 29.100 29.100 28.214 0.886 RESID 24 (E): H 8.410 8.410 8.567 -0.157 RESID 25 (T): N 117.400 117.400 116.645 0.755 RESID 25 (T): HA 3.670 3.670 4.017 -0.347 RESID 25 (T): CA 66.800 66.800 65.742 1.058 RESID 25 (T): CB 68.000 68.000 68.812 -0.812 RESID 25 (T): H 8.380 8.380 7.843 0.537 RESID 26 (A): N 125.100 125.100 124.234 0.866 RESID 26 (A): HA 3.190 3.190 3.737 -0.547 RESID 26 (A): CA 55.000 55.000 54.797 0.203 RESID 26 (A): CB 17.300 17.300 17.678 -0.378 RESID 26 (A): H 7.220 7.220 7.485 -0.265 RESID 27 (E): N 117.400 117.400 117.351 0.049 RESID 27 (E): HA 2.590 2.590 3.782 -1.192 RESID 27 (E): CA 59.700 59.700 59.322 0.378 RESID 27 (E): CB 29.200 29.200 29.380 -0.180 RESID 27 (E): H 8.370 8.370 8.545 -0.175 RESID 28 (K): N 116.300 116.300 119.785 -3.485 RESID 28 (K): HA 3.670 3.670 4.021 -0.351 RESID 28 (K): CA 59.600 59.600 58.992 0.608 RESID 28 (K): CB 32.200 32.200 32.444 -0.244 RESID 28 (K): H 7.170 7.170 7.468 -0.298 RESID 29 (A): N 122.000 122.000 122.612 -0.612 RESID 29 (A): HA 4.090 4.090 4.060 0.030 RESID 29 (A): CA 54.700 54.700 54.654 0.046 RESID 29 (A): CB 17.500 17.500 18.244 -0.744 RESID 29 (A): H 7.200 7.200 7.382 -0.182 RESID 30 (F): N 119.600 119.600 117.709 1.891 RESID 30 (F): HA 4.780 4.780 4.141 0.639 RESID 30 (F): CA 56.600 56.600 60.664 -4.064 RESID 30 (F): CB 37.400 37.400 38.260 -0.860 RESID 30 (F): H 8.610 8.610 8.476 0.134 RESID 31 (K): N 122.800 122.800 117.572 5.228 RESID 31 (K): HA 4.090 4.090 3.518 0.572 RESID 31 (K): CA 59.700 59.700 59.372 0.328 RESID 31 (K): CB 31.600 31.600 31.541 0.059 RESID 31 (K): H 9.030 9.030 7.647 1.383 RESID 32 (Q): N 119.600 119.600 118.495 1.105 RESID 32 (Q): HA 4.030 4.030 4.025 0.005 RESID 32 (Q): CA 58.700 58.700 60.060 -1.360 RESID 32 (Q): CB 28.100 28.100 28.248 -0.148 RESID 32 (Q): H 7.510 7.510 7.692 -0.182 RESID 33 (Y): N 120.400 120.400 119.623 0.777 RESID 33 (Y): HA 4.250 4.250 4.144 0.106 RESID 33 (Y): CA 61.800 61.800 61.123 0.677 RESID 33 (Y): CB 38.700 38.700 38.163 0.537 RESID 33 (Y): H 8.080 8.080 7.665 0.415 RESID 34 (A): N 122.300 122.300 121.780 0.520 RESID 34 (A): HA 3.780 3.780 4.096 -0.316 RESID 34 (A): CA 56.100 56.100 55.291 0.809 RESID 34 (A): CB 17.700 17.700 18.697 -0.997 RESID 34 (A): H 9.210 9.210 7.860 1.350 RESID 35 (N): N 117.700 117.700 117.520 0.180 RESID 35 (N): HA 4.460 4.460 4.455 0.005 RESID 35 (N): CA 57.000 57.000 55.774 1.226 RESID 35 (N): CB 39.000 39.000 38.059 0.941 RESID 35 (N): H 8.390 8.390 8.148 0.242 RESID 36 (D): N 121.100 121.100 120.648 0.452 RESID 36 (D): HA 4.360 4.360 4.413 -0.053 RESID 36 (D): CA 56.700 56.700 56.735 -0.035 RESID 36 (D): CB 40.000 40.000 40.452 -0.452 RESID 36 (D): H 8.830 8.830 8.723 0.107 RESID 37 (N): N 115.200 115.200 114.828 0.372 RESID 37 (N): HA 4.610 4.610 4.670 -0.060 RESID 37 (N): CA 53.700 53.700 53.394 0.306 RESID 37 (N): CB 40.000 40.000 39.445 0.555 RESID 37 (N): H 7.390 7.390 7.557 -0.167 RESID 38 (G): N 108.200 108.200 107.691 0.509 RESID 38 (G): CA 46.400 46.400 45.624 0.776 RESID 38 (G): H 7.800 7.800 7.970 -0.170 RESID 39 (V): N 120.800 120.800 121.910 -1.110 RESID 39 (V): HA 4.140 4.140 4.407 -0.267 RESID 39 (V): CA 61.700 61.700 62.042 -0.342 RESID 39 (V): CB 33.300 33.300 31.609 1.691 RESID 39 (V): H 8.120 8.120 7.995 0.125 RESID 40 (D): N 128.000 128.000 127.382 0.618 RESID 40 (D): HA 4.890 4.890 5.100 -0.210 RESID 40 (D): CA 52.800 52.800 52.953 -0.153 RESID 40 (D): CB 43.100 43.100 44.590 -1.490 RESID 40 (D): H 8.770 8.770 8.303 0.467 RESID 41 (G): N 107.100 107.100 108.995 -1.895 RESID 41 (G): CA 45.400 45.400 45.274 0.126 RESID 41 (G): H 7.910 7.910 8.362 -0.452 RESID 42 (V): N 120.300 120.300 123.013 -2.713 RESID 42 (V): HA 4.380 4.380 4.393 -0.013 RESID 42 (V): CA 62.100 62.100 62.333 -0.233 RESID 42 (V): CB 33.400 33.400 33.027 0.373 RESID 42 (V): H 8.250 8.250 8.209 0.041 RESID 43 (W): N 130.700 130.700 126.737 3.963 RESID 43 (W): HA 5.360 5.360 5.725 -0.365 RESID 43 (W): CA 57.600 57.600 56.051 1.549 RESID 43 (W): CB 30.200 30.200 32.810 -2.610 RESID 43 (W): H 9.360 9.360 8.613 0.747 RESID 44 (T): N 114.500 114.500 113.034 1.466 RESID 44 (T): HA 4.830 4.830 4.745 0.085 RESID 44 (T): CA 60.300 60.300 60.564 -0.264 RESID 44 (T): CB 72.100 72.100 71.669 0.431 RESID 44 (T): H 9.400 9.400 8.763 0.637 RESID 45 (Y): N 120.100 120.100 123.685 -3.585 RESID 45 (Y): HA 4.970 4.970 4.465 0.505 RESID 45 (Y): CA 57.000 57.000 56.897 0.103 RESID 45 (Y): CB 41.600 41.600 41.338 0.262 RESID 45 (Y): H 8.580 8.580 8.480 0.100 RESID 46 (D): N 128.300 128.300 128.598 -0.298 RESID 46 (D): HA 4.580 4.580 4.508 0.072 RESID 46 (D): CA 51.900 51.900 52.255 -0.354 RESID 46 (D): CB 43.100 43.100 41.938 1.163 RESID 46 (D): H 7.580 7.580 7.804 -0.224 RESID 47 (D): N 124.800 124.800 125.260 -0.460 RESID 47 (D): HA 4.110 4.110 4.356 -0.246 RESID 47 (D): CA 56.500 56.500 56.834 -0.334 RESID 47 (D): CB 42.100 42.100 40.469 1.631 RESID 47 (D): H 8.590 8.590 8.186 0.404 RESID 48 (A): N 119.700 119.700 122.299 -2.599 RESID 48 (A): HA 4.090 4.090 4.038 0.052 RESID 48 (A): CA 55.000 55.000 54.452 0.548 RESID 48 (A): CB 18.300 18.300 18.925 -0.625 RESID 48 (A): H 8.340 8.340 8.043 0.297 RESID 49 (T): N 103.200 103.200 106.981 -3.781 RESID 49 (T): HA 4.390 4.390 4.414 -0.024 RESID 49 (T): CA 60.200 60.200 60.398 -0.198 RESID 49 (T): CB 70.000 70.000 69.186 0.814 RESID 49 (T): H 7.000 7.000 7.508 -0.508 RESID 50 (K): N 123.100 123.100 119.453 3.647 RESID 50 (K): HA 4.190 4.190 4.012 0.178 RESID 50 (K): CA 56.600 56.600 57.632 -1.032 RESID 50 (K): CB 28.600 28.600 29.673 -1.073 RESID 50 (K): H 7.860 7.860 7.869 -0.009 RESID 51 (T): N 111.200 111.200 114.898 -3.698 RESID 51 (T): HA 5.490 5.490 5.097 0.393 RESID 51 (T): CA 62.300 62.300 62.009 0.291 RESID 51 (T): CB 72.100 72.100 72.238 -0.138 RESID 51 (T): H 7.390 7.390 7.498 -0.108 RESID 52 (F): N 131.000 131.000 123.802 7.198 RESID 52 (F): HA 5.630 5.630 5.421 0.209 RESID 52 (F): CA 57.300 57.300 56.101 1.199 RESID 52 (F): CB 42.600 42.600 43.068 -0.468 RESID 52 (F): H 10.390 10.390 9.163 1.227 RESID 53 (T): N 117.400 117.400 116.787 0.613 RESID 53 (T): HA 5.270 5.270 4.450 0.820 RESID 53 (T): CA 61.200 61.200 61.651 -0.451 RESID 53 (T): CB 71.000 71.000 69.888 1.113 RESID 53 (T): H 9.180 9.180 8.478 0.702 RESID 54 (V): N 123.000 123.000 128.325 -5.325 RESID 54 (V): HA 4.460 4.460 4.159 0.301 RESID 54 (V): CA 58.100 58.100 58.656 -0.556 RESID 54 (V): CB 32.300 32.300 33.374 -1.074 RESID 54 (V): H 8.280 8.280 7.598 0.682 RESID 55 (T): N 123.900 123.900 123.303 0.597 RESID 55 (T): HA 4.700 4.700 4.651 0.049 RESID 55 (T): CA 61.200 61.200 60.449 0.751 RESID 55 (T): CB 70.700 70.700 71.122 -0.422 RESID 55 (T): H 8.320 8.320 8.009 0.311 N HA C CA CB H RESID 3 (Y): 0.580 0.132 ----- -0.244 3.023 0.154 RESID 4 (K): 0.917 0.341 ----- 0.215 0.127 -0.094 RESID 5 (L): 0.749 0.296 ----- -1.625 -3.575 0.328 RESID 6 (V): -0.022 -0.165 ----- 0.727 -0.209 1.318 RESID 7 (I): -3.422 -0.025 ----- -0.352 0.653 0.044 RESID 8 (N): 1.296 0.300 ----- -1.497 -0.559 1.026 RESID 9 (G): 3.216 ----- ----- 0.293 ----- -0.287 RESID 10 (K): -2.243 0.032 ----- 0.613 0.492 0.813 RESID 11 (T): 0.472 0.046 ----- -0.658 0.506 1.279 RESID 12 (L): 1.906 -0.185 ----- 0.923 -0.168 -0.183 RESID 13 (K): -1.951 0.122 ----- -1.393 -0.710 -0.374 RESID 14 (G): -2.056 ----- ----- -0.763 ----- -0.423 RESID 15 (E): -0.740 0.290 ----- -0.997 0.368 -0.095 RESID 16 (T): 2.052 0.205 ----- -1.443 -0.917 0.497 RESID 17 (T): -2.864 0.414 ----- -0.459 0.682 -0.108 RESID 18 (T): 0.713 0.114 ----- 0.705 0.019 0.504 RESID 19 (K): -1.112 0.632 ----- -0.492 -0.082 -0.438 RESID 20 (A): -1.533 0.170 ----- -0.470 1.795 0.806 RESID 21 (V): -3.899 0.255 ----- -1.537 0.829 -0.213 RESID 22 (D): 1.318 -0.239 ----- -0.488 0.731 -0.394 RESID 23 (A): -0.580 -0.380 ----- 0.002 -0.957 -0.412 RESID 24 (E): -0.078 -0.006 ----- 0.784 0.886 -0.157 RESID 25 (T): 0.755 -0.347 ----- 1.058 -0.812 0.537 RESID 26 (A): 0.866 -0.547 ----- 0.203 -0.378 -0.265 RESID 27 (E): 0.049 -1.192 ----- 0.378 -0.180 -0.175 RESID 28 (K): -3.485 -0.351 ----- 0.608 -0.244 -0.298 RESID 29 (A): -0.612 0.030 ----- 0.046 -0.744 -0.182 RESID 30 (F): 1.891 0.639 ----- -4.064 -0.860 0.134 RESID 31 (K): 5.228 0.572 ----- 0.328 0.059 1.383 RESID 32 (Q): 1.105 0.005 ----- -1.360 -0.148 -0.182 RESID 33 (Y): 0.777 0.106 ----- 0.677 0.537 0.415 RESID 34 (A): 0.520 -0.316 ----- 0.809 -0.997 1.350 RESID 35 (N): 0.180 0.005 ----- 1.226 0.941 0.242 RESID 36 (D): 0.452 -0.053 ----- -0.035 -0.452 0.107 RESID 37 (N): 0.372 -0.060 ----- 0.306 0.555 -0.167 RESID 38 (G): 0.509 ----- ----- 0.776 ----- -0.170 RESID 39 (V): -1.110 -0.267 ----- -0.342 1.691 0.125 RESID 40 (D): 0.618 -0.210 ----- -0.153 -1.490 0.467 RESID 41 (G): -1.895 ----- ----- 0.126 ----- -0.452 RESID 42 (V): -2.713 -0.013 ----- -0.233 0.373 0.041 RESID 43 (W): 3.963 -0.365 ----- 1.549 -2.610 0.747 RESID 44 (T): 1.466 0.085 ----- -0.264 0.431 0.637 RESID 45 (Y): -3.585 0.505 ----- 0.103 0.262 0.100 RESID 46 (D): -0.298 0.072 ----- -0.354 1.163 -0.224 RESID 47 (D): -0.460 -0.246 ----- -0.334 1.631 0.404 RESID 48 (A): -2.599 0.052 ----- 0.548 -0.625 0.297 RESID 49 (T): -3.781 -0.024 ----- -0.198 0.814 -0.508 RESID 50 (K): 3.647 0.178 ----- -1.032 -1.073 -0.009 RESID 51 (T): -3.698 0.393 ----- 0.291 -0.138 -0.108 RESID 52 (F): 7.198 0.209 ----- 1.199 -0.468 1.227 RESID 53 (T): 0.613 0.820 ----- -0.451 1.113 0.702 RESID 54 (V): -5.325 0.301 ----- -0.556 -1.074 0.682 RESID 55 (T): 0.597 0.049 ----- 0.751 -0.422 0.311 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 53 Average Difference: 0.114 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 58 Average Difference: -0.067 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 54 Average Difference: 0.118 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 50 Average Difference: 0.023 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 54 Average Difference: -0.205 +/- 0.521 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.371 -0.321 RESID 2 (Q): CA 55.600 55.600 54.024 1.576 RESID 2 (Q): CB 30.700 30.700 30.687 0.013 RESID 2 (Q): H 8.410 8.410 8.120 0.290 RESID 3 (Y): N 124.000 124.000 121.209 2.791 RESID 3 (Y): HA 5.360 5.360 5.175 0.185 RESID 3 (Y): CA 57.100 57.100 57.017 0.083 RESID 3 (Y): CB 43.600 43.600 41.197 2.402 RESID 3 (Y): H 9.070 9.070 8.259 0.811 RESID 4 (K): N 122.500 122.500 119.470 3.030 RESID 4 (K): HA 5.220 5.220 5.124 0.096 RESID 4 (K): CA 55.000 55.000 54.156 0.844 RESID 4 (K): CB 36.000 36.000 36.230 -0.230 RESID 4 (K): H 9.100 9.100 8.563 0.537 RESID 5 (L): N 126.400 126.400 125.049 1.351 RESID 5 (L): HA 4.970 4.970 4.857 0.113 RESID 5 (L): CA 52.800 52.800 54.230 -1.431 RESID 5 (L): CB 42.600 42.600 45.111 -2.511 RESID 5 (L): H 8.620 8.620 8.014 0.606 RESID 6 (V): N 127.000 127.000 127.174 -0.174 RESID 6 (V): HA 4.160 4.160 4.257 -0.097 RESID 6 (V): CA 62.300 62.300 61.924 0.376 RESID 6 (V): CB 32.700 32.700 31.949 0.751 RESID 6 (V): H 9.190 9.190 9.164 0.026 RESID 7 (I): N 125.400 125.400 129.617 -4.217 RESID 7 (I): HA 4.090 4.090 4.278 -0.188 RESID 7 (I): CA 60.700 60.700 60.890 -0.190 RESID 7 (I): CB 39.000 39.000 37.870 1.130 RESID 7 (I): H 8.800 8.800 8.168 0.632 RESID 8 (N): N 128.900 128.900 126.222 2.678 RESID 8 (N): HA 5.280 5.280 4.923 0.357 RESID 8 (N): CA 50.800 50.800 52.491 -1.691 RESID 8 (N): CB 38.100 38.100 38.892 -0.792 RESID 8 (N): H 8.990 8.990 8.284 0.706 RESID 9 (G): N 110.200 110.200 107.652 2.548 RESID 9 (G): CA 44.700 44.700 44.535 0.165 RESID 9 (G): H 7.920 7.920 7.819 0.101 RESID 10 (K): N 120.700 120.700 119.019 1.681 RESID 10 (K): HA 4.060 4.060 4.269 -0.209 RESID 10 (K): CA 59.200 59.200 58.426 0.774 RESID 10 (K): CB 32.900 32.900 33.014 -0.114 RESID 10 (K): H 9.520 9.520 8.547 0.973 RESID 11 (T): N 108.900 108.900 109.972 -1.072 RESID 11 (T): HA 4.360 4.360 4.411 -0.051 RESID 11 (T): CA 62.000 62.000 62.243 -0.243 RESID 11 (T): CB 69.800 69.800 69.899 -0.099 RESID 11 (T): H 8.790 8.790 7.676 1.114 RESID 12 (L): N 125.700 125.700 124.249 1.451 RESID 12 (L): HA 4.440 4.440 4.416 0.024 RESID 12 (L): CA 55.000 55.000 55.350 -0.350 RESID 12 (L): CB 43.300 43.300 43.053 0.247 RESID 12 (L): H 7.580 7.580 8.291 -0.711 RESID 13 (K): N 123.500 123.500 124.982 -1.482 RESID 13 (K): HA 5.120 5.120 5.071 0.049 RESID 13 (K): CA 53.900 53.900 55.705 -1.805 RESID 13 (K): CB 34.800 34.800 33.653 1.147 RESID 13 (K): H 8.140 8.140 8.482 -0.342 RESID 14 (G): N 109.100 109.100 111.037 -1.937 RESID 14 (G): CA 45.200 45.200 44.986 0.214 RESID 14 (G): H 8.340 8.340 8.028 0.312 RESID 15 (E): N 118.200 118.200 118.470 -0.270 RESID 15 (E): HA 5.600 5.600 5.524 0.076 RESID 15 (E): CA 54.500 54.500 55.204 -0.704 RESID 15 (E): CB 33.800 33.800 33.484 0.316 RESID 15 (E): H 8.390 8.390 8.411 -0.021 RESID 16 (T): N 115.600 115.600 114.825 0.775 RESID 16 (T): HA 4.730 4.730 4.767 -0.037 RESID 16 (T): CA 60.600 60.600 60.530 0.070 RESID 16 (T): CB 69.500 69.500 69.505 -0.005 RESID 16 (T): H 8.820 8.820 8.250 0.570 RESID 17 (T): N 111.800 111.800 113.944 -2.144 RESID 17 (T): HA 5.790 5.790 5.585 0.205 RESID 17 (T): CA 59.800 59.800 60.535 -0.735 RESID 17 (T): CB 73.100 73.100 72.091 1.008 RESID 17 (T): H 8.140 8.140 8.245 -0.105 RESID 18 (T): N 115.100 115.100 113.626 1.474 RESID 18 (T): HA 4.640 4.640 4.570 0.070 RESID 18 (T): CA 61.900 61.900 61.221 0.679 RESID 18 (T): CB 70.000 70.000 69.123 0.877 RESID 18 (T): H 8.930 8.930 8.416 0.514 RESID 19 (K): N 124.300 124.300 121.134 3.166 RESID 19 (K): HA 5.330 5.330 5.130 0.200 RESID 19 (K): CA 55.000 55.000 55.760 -0.760 RESID 19 (K): CB 33.800 33.800 33.770 0.030 RESID 19 (K): H 7.950 7.950 8.262 -0.312 RESID 20 (A): N 124.600 124.600 126.365 -1.765 RESID 20 (A): HA 4.780 4.780 4.699 0.081 RESID 20 (A): CA 50.900 50.900 50.779 0.121 RESID 20 (A): CB 23.800 23.800 21.675 2.125 RESID 20 (A): H 9.110 9.110 8.736 0.374 RESID 21 (V): N 115.300 115.300 119.581 -4.281 RESID 21 (V): HA 4.110 4.110 3.857 0.253 RESID 21 (V): CA 63.300 63.300 63.955 -0.655 RESID 21 (V): CB 32.200 32.200 31.825 0.375 RESID 21 (V): H 8.480 8.480 8.688 -0.208 RESID 22 (D): N 115.200 115.200 114.233 0.967 RESID 22 (D): HA 4.710 4.710 4.850 -0.140 RESID 22 (D): CA 52.400 52.400 52.545 -0.145 RESID 22 (D): CB 42.200 42.200 41.577 0.624 RESID 22 (D): H 7.310 7.310 7.517 -0.207 RESID 23 (A): N 121.000 121.000 122.903 -1.903 RESID 23 (A): HA 3.340 3.340 3.511 -0.171 RESID 23 (A): CA 54.900 54.900 55.309 -0.409 RESID 23 (A): CB 17.500 17.500 18.473 -0.973 RESID 23 (A): H 8.370 8.370 8.788 -0.418 RESID 24 (E): N 118.900 118.900 118.467 0.433 RESID 24 (E): HA 3.860 3.860 3.952 -0.092 RESID 24 (E): CA 59.700 59.700 59.275 0.425 RESID 24 (E): CB 29.100 29.100 28.942 0.158 RESID 24 (E): H 8.410 8.410 8.752 -0.342 RESID 25 (T): N 117.400 117.400 115.971 1.429 RESID 25 (T): HA 3.670 3.670 4.078 -0.408 RESID 25 (T): CA 66.800 66.800 65.715 1.085 RESID 25 (T): CB 68.000 68.000 68.782 -0.782 RESID 25 (T): H 8.380 8.380 7.592 0.788 RESID 26 (A): N 125.100 125.100 124.554 0.546 RESID 26 (A): HA 3.190 3.190 3.549 -0.359 RESID 26 (A): CA 55.000 55.000 54.633 0.367 RESID 26 (A): CB 17.300 17.300 17.340 -0.040 RESID 26 (A): H 7.220 7.220 7.929 -0.709 RESID 27 (E): N 117.400 117.400 117.968 -0.568 RESID 27 (E): HA 2.590 2.590 3.801 -1.211 RESID 27 (E): CA 59.700 59.700 59.833 -0.133 RESID 27 (E): CB 29.200 29.200 29.286 -0.086 RESID 27 (E): H 8.370 8.370 8.318 0.052 RESID 28 (K): N 116.300 116.300 118.676 -2.376 RESID 28 (K): HA 3.670 3.670 3.904 -0.234 RESID 28 (K): CA 59.600 59.600 59.218 0.382 RESID 28 (K): CB 32.200 32.200 32.015 0.185 RESID 28 (K): H 7.170 7.170 7.619 -0.449 RESID 29 (A): N 122.000 122.000 121.743 0.257 RESID 29 (A): HA 4.090 4.090 4.040 0.050 RESID 29 (A): CA 54.700 54.700 54.667 0.033 RESID 29 (A): CB 17.500 17.500 17.895 -0.395 RESID 29 (A): H 7.200 7.200 7.232 -0.032 RESID 30 (F): N 119.600 119.600 117.597 2.003 RESID 30 (F): HA 4.780 4.780 4.221 0.559 RESID 30 (F): CA 56.600 56.600 60.556 -3.956 RESID 30 (F): CB 37.400 37.400 38.402 -1.002 RESID 30 (F): H 8.610 8.610 7.932 0.678 RESID 31 (K): N 122.800 122.800 118.332 4.468 RESID 31 (K): HA 4.090 4.090 4.315 -0.225 RESID 31 (K): CA 59.700 59.700 59.577 0.123 RESID 31 (K): CB 31.600 31.600 32.012 -0.412 RESID 31 (K): H 9.030 9.030 8.635 0.395 RESID 32 (Q): N 119.600 119.600 119.775 -0.175 RESID 32 (Q): HA 4.030 4.030 4.038 -0.008 RESID 32 (Q): CA 58.700 58.700 59.335 -0.635 RESID 32 (Q): CB 28.100 28.100 28.352 -0.252 RESID 32 (Q): H 7.510 7.510 7.749 -0.239 RESID 33 (Y): N 120.400 120.400 118.980 1.420 RESID 33 (Y): HA 4.250 4.250 4.267 -0.017 RESID 33 (Y): CA 61.800 61.800 60.211 1.589 RESID 33 (Y): CB 38.700 38.700 38.275 0.425 RESID 33 (Y): H 8.080 8.080 7.917 0.163 RESID 34 (A): N 122.300 122.300 123.160 -0.860 RESID 34 (A): HA 3.780 3.780 4.003 -0.223 RESID 34 (A): CA 56.100 56.100 55.197 0.903 RESID 34 (A): CB 17.700 17.700 18.775 -1.075 RESID 34 (A): H 9.210 9.210 8.130 1.080 RESID 35 (N): N 117.700 117.700 117.322 0.378 RESID 35 (N): HA 4.460 4.460 4.481 -0.021 RESID 35 (N): CA 57.000 57.000 55.741 1.259 RESID 35 (N): CB 39.000 39.000 38.119 0.881 RESID 35 (N): H 8.390 8.390 8.017 0.373 RESID 36 (D): N 121.100 121.100 121.154 -0.054 RESID 36 (D): HA 4.360 4.360 4.478 -0.118 RESID 36 (D): CA 56.700 56.700 56.657 0.043 RESID 36 (D): CB 40.000 40.000 40.868 -0.868 RESID 36 (D): H 8.830 8.830 8.317 0.513 RESID 37 (N): N 115.200 115.200 113.736 1.464 RESID 37 (N): HA 4.610 4.610 4.769 -0.159 RESID 37 (N): CA 53.700 53.700 52.595 1.105 RESID 37 (N): CB 40.000 40.000 39.013 0.987 RESID 37 (N): H 7.390 7.390 7.353 0.037 RESID 38 (G): N 108.200 108.200 107.782 0.418 RESID 38 (G): CA 46.400 46.400 45.964 0.436 RESID 38 (G): H 7.800 7.800 8.068 -0.268 RESID 39 (V): N 120.800 120.800 121.086 -0.286 RESID 39 (V): HA 4.140 4.140 4.076 0.064 RESID 39 (V): CA 61.700 61.700 62.707 -1.007 RESID 39 (V): CB 33.300 33.300 32.083 1.218 RESID 39 (V): H 8.120 8.120 8.045 0.075 RESID 40 (D): N 128.000 128.000 126.971 1.029 RESID 40 (D): HA 4.890 4.890 5.001 -0.111 RESID 40 (D): CA 52.800 52.800 52.696 0.104 RESID 40 (D): CB 43.100 43.100 44.987 -1.887 RESID 40 (D): H 8.770 8.770 8.229 0.541 RESID 41 (G): N 107.100 107.100 109.073 -1.973 RESID 41 (G): CA 45.400 45.400 45.340 0.060 RESID 41 (G): H 7.910 7.910 8.489 -0.579 RESID 42 (V): N 120.300 120.300 118.724 1.576 RESID 42 (V): HA 4.380 4.380 4.631 -0.251 RESID 42 (V): CA 62.100 62.100 61.909 0.191 RESID 42 (V): CB 33.400 33.400 32.916 0.484 RESID 42 (V): H 8.250 8.250 8.003 0.247 RESID 43 (W): N 130.700 130.700 126.898 3.802 RESID 43 (W): HA 5.360 5.360 5.717 -0.357 RESID 43 (W): CA 57.600 57.600 55.879 1.721 RESID 43 (W): CB 30.200 30.200 31.938 -1.738 RESID 43 (W): H 9.360 9.360 8.600 0.760 RESID 44 (T): N 114.500 114.500 118.209 -3.709 RESID 44 (T): HA 4.830 4.830 4.615 0.215 RESID 44 (T): CA 60.300 60.300 61.532 -1.232 RESID 44 (T): CB 72.100 72.100 69.939 2.161 RESID 44 (T): H 9.400 9.400 8.604 0.796 RESID 45 (Y): N 120.100 120.100 128.487 -8.387 RESID 45 (Y): HA 4.970 4.970 4.722 0.248 RESID 45 (Y): CA 57.000 57.000 55.081 1.919 RESID 45 (Y): CB 41.600 41.600 39.807 1.793 RESID 45 (Y): H 8.580 8.580 8.622 -0.042 RESID 46 (D): N 128.300 128.300 129.531 -1.231 RESID 46 (D): HA 4.580 4.580 4.504 0.076 RESID 46 (D): CA 51.900 51.900 51.858 0.042 RESID 46 (D): CB 43.100 43.100 41.661 1.439 RESID 46 (D): H 7.580 7.580 8.145 -0.565 RESID 47 (D): N 124.800 124.800 125.605 -0.805 RESID 47 (D): HA 4.110 4.110 4.376 -0.266 RESID 47 (D): CA 56.500 56.500 56.969 -0.469 RESID 47 (D): CB 42.100 42.100 40.315 1.785 RESID 47 (D): H 8.590 8.590 8.029 0.561 RESID 48 (A): N 119.700 119.700 122.677 -2.977 RESID 48 (A): HA 4.090 4.090 4.106 -0.016 RESID 48 (A): CA 55.000 55.000 54.549 0.451 RESID 48 (A): CB 18.300 18.300 18.948 -0.648 RESID 48 (A): H 8.340 8.340 8.358 -0.018 RESID 49 (T): N 103.200 103.200 107.165 -3.965 RESID 49 (T): HA 4.390 4.390 4.504 -0.114 RESID 49 (T): CA 60.200 60.200 60.718 -0.518 RESID 49 (T): CB 70.000 70.000 69.221 0.779 RESID 49 (T): H 7.000 7.000 7.753 -0.753 RESID 50 (K): N 123.100 123.100 119.622 3.478 RESID 50 (K): HA 4.190 4.190 4.282 -0.092 RESID 50 (K): CA 56.600 56.600 57.683 -1.083 RESID 50 (K): CB 28.600 28.600 29.876 -1.276 RESID 50 (K): H 7.860 7.860 7.701 0.159 RESID 51 (T): N 111.200 111.200 115.304 -4.104 RESID 51 (T): HA 5.490 5.490 4.882 0.608 RESID 51 (T): CA 62.300 62.300 61.863 0.437 RESID 51 (T): CB 72.100 72.100 71.010 1.090 RESID 51 (T): H 7.390 7.390 7.647 -0.257 RESID 52 (F): N 131.000 131.000 126.432 4.568 RESID 52 (F): HA 5.630 5.630 5.555 0.075 RESID 52 (F): CA 57.300 57.300 55.972 1.328 RESID 52 (F): CB 42.600 42.600 43.042 -0.442 RESID 52 (F): H 10.390 10.390 8.975 1.415 RESID 53 (T): N 117.400 117.400 118.547 -1.147 RESID 53 (T): HA 5.270 5.270 4.985 0.285 RESID 53 (T): CA 61.200 61.200 61.190 0.010 RESID 53 (T): CB 71.000 71.000 71.087 -0.087 RESID 53 (T): H 9.180 9.180 8.398 0.782 RESID 54 (V): N 123.000 123.000 125.737 -2.737 RESID 54 (V): HA 4.460 4.460 3.864 0.596 RESID 54 (V): CA 58.100 58.100 60.690 -2.590 RESID 54 (V): CB 32.300 32.300 33.462 -1.163 RESID 54 (V): H 8.280 8.280 8.532 -0.252 RESID 55 (T): N 123.900 123.900 120.267 3.633 RESID 55 (T): HA 4.700 4.700 4.795 -0.095 RESID 55 (T): CA 61.200 61.200 59.726 1.474 RESID 55 (T): CB 70.700 70.700 70.402 0.298 RESID 55 (T): H 8.320 8.320 7.868 0.452 N HA C CA CB H RESID 3 (Y): 2.791 0.185 ----- 0.083 2.402 0.811 RESID 4 (K): 3.030 0.096 ----- 0.844 -0.230 0.537 RESID 5 (L): 1.351 0.113 ----- -1.431 -2.511 0.606 RESID 6 (V): -0.174 -0.097 ----- 0.376 0.751 0.026 RESID 7 (I): -4.217 -0.188 ----- -0.190 1.130 0.632 RESID 8 (N): 2.678 0.357 ----- -1.691 -0.792 0.706 RESID 9 (G): 2.548 ----- ----- 0.165 ----- 0.101 RESID 10 (K): 1.681 -0.209 ----- 0.774 -0.114 0.973 RESID 11 (T): -1.072 -0.051 ----- -0.243 -0.099 1.114 RESID 12 (L): 1.451 0.024 ----- -0.350 0.247 -0.711 RESID 13 (K): -1.482 0.049 ----- -1.805 1.147 -0.342 RESID 14 (G): -1.937 ----- ----- 0.214 ----- 0.312 RESID 15 (E): -0.270 0.076 ----- -0.704 0.316 -0.021 RESID 16 (T): 0.775 -0.037 ----- 0.070 -0.005 0.570 RESID 17 (T): -2.144 0.205 ----- -0.735 1.008 -0.105 RESID 18 (T): 1.474 0.070 ----- 0.679 0.877 0.514 RESID 19 (K): 3.166 0.200 ----- -0.760 0.030 -0.312 RESID 20 (A): -1.765 0.081 ----- 0.121 2.125 0.374 RESID 21 (V): -4.281 0.253 ----- -0.655 0.375 -0.208 RESID 22 (D): 0.967 -0.140 ----- -0.145 0.624 -0.207 RESID 23 (A): -1.903 -0.171 ----- -0.409 -0.973 -0.418 RESID 24 (E): 0.433 -0.092 ----- 0.425 0.158 -0.342 RESID 25 (T): 1.429 -0.408 ----- 1.085 -0.782 0.788 RESID 26 (A): 0.546 -0.359 ----- 0.367 -0.040 -0.709 RESID 27 (E): -0.568 -1.211 ----- -0.133 -0.086 0.052 RESID 28 (K): -2.376 -0.234 ----- 0.382 0.185 -0.449 RESID 29 (A): 0.257 0.050 ----- 0.033 -0.395 -0.032 RESID 30 (F): 2.003 0.559 ----- -3.956 -1.002 0.678 RESID 31 (K): 4.468 -0.225 ----- 0.123 -0.412 0.395 RESID 32 (Q): -0.175 -0.008 ----- -0.635 -0.252 -0.239 RESID 33 (Y): 1.420 -0.017 ----- 1.589 0.425 0.163 RESID 34 (A): -0.860 -0.223 ----- 0.903 -1.075 1.080 RESID 35 (N): 0.378 -0.021 ----- 1.259 0.881 0.373 RESID 36 (D): -0.054 -0.118 ----- 0.043 -0.868 0.513 RESID 37 (N): 1.464 -0.159 ----- 1.105 0.987 0.037 RESID 38 (G): 0.418 ----- ----- 0.436 ----- -0.268 RESID 39 (V): -0.286 0.064 ----- -1.007 1.218 0.075 RESID 40 (D): 1.029 -0.111 ----- 0.104 -1.887 0.541 RESID 41 (G): -1.973 ----- ----- 0.060 ----- -0.579 RESID 42 (V): 1.576 -0.251 ----- 0.191 0.484 0.247 RESID 43 (W): 3.802 -0.357 ----- 1.721 -1.738 0.760 RESID 44 (T): -3.709 0.215 ----- -1.232 2.161 0.796 RESID 45 (Y): -8.387 0.248 ----- 1.919 1.793 -0.042 RESID 46 (D): -1.231 0.076 ----- 0.042 1.439 -0.565 RESID 47 (D): -0.805 -0.266 ----- -0.469 1.785 0.561 RESID 48 (A): -2.977 -0.016 ----- 0.451 -0.648 -0.018 RESID 49 (T): -3.965 -0.114 ----- -0.518 0.779 -0.753 RESID 50 (K): 3.478 -0.092 ----- -1.083 -1.276 0.159 RESID 51 (T): -4.104 0.608 ----- 0.437 1.090 -0.257 RESID 52 (F): 4.568 0.075 ----- 1.328 -0.442 1.415 RESID 53 (T): -1.147 0.285 ----- 0.010 -0.087 0.782 RESID 54 (V): -2.737 0.596 ----- -2.590 -1.163 -0.252 RESID 55 (T): 3.633 -0.095 ----- 1.474 0.298 0.452 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 53 Average Difference: 0.034 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 58 Average Difference: 0.010 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 54 Average Difference: 0.006 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 50 Average Difference: -0.157 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 54 Average Difference: -0.196 +/- 0.516 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.509 0.541 RESID 2 (Q): CA 55.600 55.600 54.606 0.994 RESID 2 (Q): CB 30.700 30.700 30.151 0.549 RESID 2 (Q): H 8.410 8.410 8.075 0.335 RESID 3 (Y): N 124.000 124.000 123.343 0.657 RESID 3 (Y): HA 5.360 5.360 5.011 0.349 RESID 3 (Y): CA 57.100 57.100 56.684 0.415 RESID 3 (Y): CB 43.600 43.600 41.818 1.782 RESID 3 (Y): H 9.070 9.070 8.996 0.074 RESID 4 (K): N 122.500 122.500 121.724 0.776 RESID 4 (K): HA 5.220 5.220 5.058 0.162 RESID 4 (K): CA 55.000 55.000 54.922 0.078 RESID 4 (K): CB 36.000 36.000 36.621 -0.621 RESID 4 (K): H 9.100 9.100 8.124 0.976 RESID 5 (L): N 126.400 126.400 125.082 1.318 RESID 5 (L): HA 4.970 4.970 4.789 0.181 RESID 5 (L): CA 52.800 52.800 53.141 -0.341 RESID 5 (L): CB 42.600 42.600 46.553 -3.953 RESID 5 (L): H 8.620 8.620 9.027 -0.407 RESID 6 (V): N 127.000 127.000 124.302 2.698 RESID 6 (V): HA 4.160 4.160 4.306 -0.146 RESID 6 (V): CA 62.300 62.300 61.614 0.686 RESID 6 (V): CB 32.700 32.700 33.069 -0.369 RESID 6 (V): H 9.190 9.190 8.049 1.141 RESID 7 (I): N 125.400 125.400 128.732 -3.332 RESID 7 (I): HA 4.090 4.090 4.076 0.014 RESID 7 (I): CA 60.700 60.700 61.258 -0.558 RESID 7 (I): CB 39.000 39.000 38.254 0.746 RESID 7 (I): H 8.800 8.800 8.670 0.130 RESID 8 (N): N 128.900 128.900 127.150 1.750 RESID 8 (N): HA 5.280 5.280 4.949 0.331 RESID 8 (N): CA 50.800 50.800 52.394 -1.594 RESID 8 (N): CB 38.100 38.100 38.894 -0.794 RESID 8 (N): H 8.990 8.990 7.990 1.000 RESID 9 (G): N 110.200 110.200 107.427 2.773 RESID 9 (G): CA 44.700 44.700 44.279 0.421 RESID 9 (G): H 7.920 7.920 8.294 -0.374 RESID 10 (K): N 120.700 120.700 122.421 -1.721 RESID 10 (K): HA 4.060 4.060 4.014 0.046 RESID 10 (K): CA 59.200 59.200 58.695 0.505 RESID 10 (K): CB 32.900 32.900 32.455 0.445 RESID 10 (K): H 9.520 9.520 8.817 0.703 RESID 11 (T): N 108.900 108.900 108.655 0.245 RESID 11 (T): HA 4.360 4.360 4.267 0.093 RESID 11 (T): CA 62.000 62.000 62.007 -0.007 RESID 11 (T): CB 69.800 69.800 69.337 0.463 RESID 11 (T): H 8.790 8.790 7.753 1.037 RESID 12 (L): N 125.700 125.700 123.753 1.947 RESID 12 (L): HA 4.440 4.440 4.606 -0.166 RESID 12 (L): CA 55.000 55.000 53.998 1.002 RESID 12 (L): CB 43.300 43.300 43.566 -0.266 RESID 12 (L): H 7.580 7.580 7.745 -0.165 RESID 13 (K): N 123.500 123.500 125.682 -2.182 RESID 13 (K): HA 5.120 5.120 4.950 0.170 RESID 13 (K): CA 53.900 53.900 55.284 -1.384 RESID 13 (K): CB 34.800 34.800 35.280 -0.480 RESID 13 (K): H 8.140 8.140 8.527 -0.387 RESID 14 (G): N 109.100 109.100 111.873 -2.773 RESID 14 (G): CA 45.200 45.200 45.977 -0.777 RESID 14 (G): H 8.340 8.340 8.755 -0.415 RESID 15 (E): N 118.200 118.200 119.128 -0.928 RESID 15 (E): HA 5.600 5.600 4.920 0.680 RESID 15 (E): CA 54.500 54.500 55.617 -1.117 RESID 15 (E): CB 33.800 33.800 33.558 0.242 RESID 15 (E): H 8.390 8.390 8.599 -0.209 RESID 16 (T): N 115.600 115.600 114.649 0.951 RESID 16 (T): HA 4.730 4.730 4.761 -0.031 RESID 16 (T): CA 60.600 60.600 61.917 -1.317 RESID 16 (T): CB 69.500 69.500 70.396 -0.896 RESID 16 (T): H 8.820 8.820 8.674 0.146 RESID 17 (T): N 111.800 111.800 115.668 -3.868 RESID 17 (T): HA 5.790 5.790 5.333 0.457 RESID 17 (T): CA 59.800 59.800 61.088 -1.288 RESID 17 (T): CB 73.100 73.100 71.813 1.287 RESID 17 (T): H 8.140 8.140 8.351 -0.211 RESID 18 (T): N 115.100 115.100 114.890 0.210 RESID 18 (T): HA 4.640 4.640 4.622 0.018 RESID 18 (T): CA 61.900 61.900 61.142 0.758 RESID 18 (T): CB 70.000 70.000 69.601 0.399 RESID 18 (T): H 8.930 8.930 8.949 -0.019 RESID 19 (K): N 124.300 124.300 126.345 -2.045 RESID 19 (K): HA 5.330 5.330 5.048 0.282 RESID 19 (K): CA 55.000 55.000 55.342 -0.342 RESID 19 (K): CB 33.800 33.800 33.942 -0.142 RESID 19 (K): H 7.950 7.950 8.307 -0.357 RESID 20 (A): N 124.600 124.600 126.821 -2.221 RESID 20 (A): HA 4.780 4.780 4.602 0.178 RESID 20 (A): CA 50.900 50.900 51.417 -0.517 RESID 20 (A): CB 23.800 23.800 21.669 2.131 RESID 20 (A): H 9.110 9.110 8.034 1.076 RESID 21 (V): N 115.300 115.300 119.050 -3.750 RESID 21 (V): HA 4.110 4.110 3.839 0.271 RESID 21 (V): CA 63.300 63.300 64.029 -0.729 RESID 21 (V): CB 32.200 32.200 31.798 0.402 RESID 21 (V): H 8.480 8.480 8.640 -0.160 RESID 22 (D): N 115.200 115.200 113.220 1.980 RESID 22 (D): HA 4.710 4.710 4.896 -0.186 RESID 22 (D): CA 52.400 52.400 52.507 -0.107 RESID 22 (D): CB 42.200 42.200 42.038 0.162 RESID 22 (D): H 7.310 7.310 7.650 -0.340 RESID 23 (A): N 121.000 121.000 121.618 -0.618 RESID 23 (A): HA 3.340 3.340 3.618 -0.278 RESID 23 (A): CA 54.900 54.900 55.000 -0.100 RESID 23 (A): CB 17.500 17.500 18.490 -0.990 RESID 23 (A): H 8.370 8.370 8.799 -0.429 RESID 24 (E): N 118.900 118.900 118.616 0.284 RESID 24 (E): HA 3.860 3.860 3.852 0.008 RESID 24 (E): CA 59.700 59.700 59.196 0.505 RESID 24 (E): CB 29.100 29.100 28.886 0.214 RESID 24 (E): H 8.410 8.410 8.578 -0.168 RESID 25 (T): N 117.400 117.400 115.150 2.250 RESID 25 (T): HA 3.670 3.670 4.059 -0.389 RESID 25 (T): CA 66.800 66.800 65.829 0.972 RESID 25 (T): CB 68.000 68.000 68.741 -0.741 RESID 25 (T): H 8.380 8.380 7.812 0.568 RESID 26 (A): N 125.100 125.100 123.874 1.226 RESID 26 (A): HA 3.190 3.190 3.955 -0.765 RESID 26 (A): CA 55.000 55.000 54.886 0.113 RESID 26 (A): CB 17.300 17.300 17.948 -0.648 RESID 26 (A): H 7.220 7.220 7.404 -0.184 RESID 27 (E): N 117.400 117.400 117.444 -0.044 RESID 27 (E): HA 2.590 2.590 3.887 -1.297 RESID 27 (E): CA 59.700 59.700 58.977 0.723 RESID 27 (E): CB 29.200 29.200 29.239 -0.039 RESID 27 (E): H 8.370 8.370 8.214 0.156 RESID 28 (K): N 116.300 116.300 119.203 -2.903 RESID 28 (K): HA 3.670 3.670 4.106 -0.436 RESID 28 (K): CA 59.600 59.600 58.542 1.058 RESID 28 (K): CB 32.200 32.200 32.373 -0.173 RESID 28 (K): H 7.170 7.170 7.472 -0.302 RESID 29 (A): N 122.000 122.000 123.295 -1.295 RESID 29 (A): HA 4.090 4.090 4.184 -0.094 RESID 29 (A): CA 54.700 54.700 54.857 -0.157 RESID 29 (A): CB 17.500 17.500 18.228 -0.728 RESID 29 (A): H 7.200 7.200 7.311 -0.111 RESID 30 (F): N 119.600 119.600 117.511 2.089 RESID 30 (F): HA 4.780 4.780 4.217 0.563 RESID 30 (F): CA 56.600 56.600 61.064 -4.464 RESID 30 (F): CB 37.400 37.400 38.602 -1.202 RESID 30 (F): H 8.610 8.610 8.629 -0.019 RESID 31 (K): N 122.800 122.800 118.032 4.768 RESID 31 (K): HA 4.090 4.090 3.648 0.442 RESID 31 (K): CA 59.700 59.700 59.442 0.258 RESID 31 (K): CB 31.600 31.600 31.525 0.075 RESID 31 (K): H 9.030 9.030 7.495 1.535 RESID 32 (Q): N 119.600 119.600 117.564 2.036 RESID 32 (Q): HA 4.030 4.030 4.061 -0.031 RESID 32 (Q): CA 58.700 58.700 59.728 -1.028 RESID 32 (Q): CB 28.100 28.100 28.199 -0.099 RESID 32 (Q): H 7.510 7.510 7.799 -0.289 RESID 33 (Y): N 120.400 120.400 119.882 0.518 RESID 33 (Y): HA 4.250 4.250 4.429 -0.179 RESID 33 (Y): CA 61.800 61.800 60.931 0.869 RESID 33 (Y): CB 38.700 38.700 38.076 0.624 RESID 33 (Y): H 8.080 8.080 7.946 0.134 RESID 34 (A): N 122.300 122.300 122.459 -0.159 RESID 34 (A): HA 3.780 3.780 4.046 -0.266 RESID 34 (A): CA 56.100 56.100 55.368 0.732 RESID 34 (A): CB 17.700 17.700 18.353 -0.653 RESID 34 (A): H 9.210 9.210 7.744 1.466 RESID 35 (N): N 117.700 117.700 117.024 0.676 RESID 35 (N): HA 4.460 4.460 4.499 -0.039 RESID 35 (N): CA 57.000 57.000 55.846 1.154 RESID 35 (N): CB 39.000 39.000 38.066 0.934 RESID 35 (N): H 8.390 8.390 8.193 0.197 RESID 36 (D): N 121.100 121.100 120.599 0.501 RESID 36 (D): HA 4.360 4.360 4.393 -0.033 RESID 36 (D): CA 56.700 56.700 56.698 0.002 RESID 36 (D): CB 40.000 40.000 40.070 -0.070 RESID 36 (D): H 8.830 8.830 8.056 0.774 RESID 37 (N): N 115.200 115.200 114.644 0.556 RESID 37 (N): HA 4.610 4.610 4.699 -0.089 RESID 37 (N): CA 53.700 53.700 53.559 0.141 RESID 37 (N): CB 40.000 40.000 39.345 0.655 RESID 37 (N): H 7.390 7.390 7.964 -0.574 RESID 38 (G): N 108.200 108.200 107.269 0.931 RESID 38 (G): CA 46.400 46.400 45.540 0.860 RESID 38 (G): H 7.800 7.800 7.934 -0.134 RESID 39 (V): N 120.800 120.800 121.290 -0.490 RESID 39 (V): HA 4.140 4.140 4.511 -0.371 RESID 39 (V): CA 61.700 61.700 61.864 -0.163 RESID 39 (V): CB 33.300 33.300 32.131 1.169 RESID 39 (V): H 8.120 8.120 7.975 0.145 RESID 40 (D): N 128.000 128.000 127.561 0.439 RESID 40 (D): HA 4.890 4.890 5.149 -0.259 RESID 40 (D): CA 52.800 52.800 52.819 -0.019 RESID 40 (D): CB 43.100 43.100 44.711 -1.611 RESID 40 (D): H 8.770 8.770 8.117 0.653 RESID 41 (G): N 107.100 107.100 108.108 -1.008 RESID 41 (G): CA 45.400 45.400 45.088 0.312 RESID 41 (G): H 7.910 7.910 8.339 -0.429 RESID 42 (V): N 120.300 120.300 120.667 -0.367 RESID 42 (V): HA 4.380 4.380 4.675 -0.295 RESID 42 (V): CA 62.100 62.100 61.329 0.771 RESID 42 (V): CB 33.400 33.400 32.712 0.688 RESID 42 (V): H 8.250 8.250 8.137 0.113 RESID 43 (W): N 130.700 130.700 126.470 4.230 RESID 43 (W): HA 5.360 5.360 5.676 -0.316 RESID 43 (W): CA 57.600 57.600 55.916 1.684 RESID 43 (W): CB 30.200 30.200 32.418 -2.218 RESID 43 (W): H 9.360 9.360 8.524 0.836 RESID 44 (T): N 114.500 114.500 114.296 0.204 RESID 44 (T): HA 4.830 4.830 4.737 0.093 RESID 44 (T): CA 60.300 60.300 61.003 -0.703 RESID 44 (T): CB 72.100 72.100 71.640 0.460 RESID 44 (T): H 9.400 9.400 8.632 0.768 RESID 45 (Y): N 120.100 120.100 124.963 -4.863 RESID 45 (Y): HA 4.970 4.970 5.007 -0.037 RESID 45 (Y): CA 57.000 57.000 56.342 0.658 RESID 45 (Y): CB 41.600 41.600 40.402 1.198 RESID 45 (Y): H 8.580 8.580 8.688 -0.108 RESID 46 (D): N 128.300 128.300 129.679 -1.379 RESID 46 (D): HA 4.580 4.580 4.671 -0.091 RESID 46 (D): CA 51.900 51.900 52.630 -0.730 RESID 46 (D): CB 43.100 43.100 42.023 1.077 RESID 46 (D): H 7.580 7.580 8.556 -0.976 RESID 47 (D): N 124.800 124.800 126.615 -1.815 RESID 47 (D): HA 4.110 4.110 4.561 -0.451 RESID 47 (D): CA 56.500 56.500 56.940 -0.440 RESID 47 (D): CB 42.100 42.100 40.935 1.165 RESID 47 (D): H 8.590 8.590 8.447 0.142 RESID 48 (A): N 119.700 119.700 122.253 -2.553 RESID 48 (A): HA 4.090 4.090 4.121 -0.031 RESID 48 (A): CA 55.000 55.000 54.517 0.483 RESID 48 (A): CB 18.300 18.300 19.048 -0.748 RESID 48 (A): H 8.340 8.340 7.729 0.611 RESID 49 (T): N 103.200 103.200 107.459 -4.259 RESID 49 (T): HA 4.390 4.390 4.526 -0.136 RESID 49 (T): CA 60.200 60.200 60.463 -0.263 RESID 49 (T): CB 70.000 70.000 69.440 0.560 RESID 49 (T): H 7.000 7.000 7.654 -0.654 RESID 50 (K): N 123.100 123.100 119.211 3.889 RESID 50 (K): HA 4.190 4.190 4.172 0.018 RESID 50 (K): CA 56.600 56.600 57.824 -1.224 RESID 50 (K): CB 28.600 28.600 29.689 -1.089 RESID 50 (K): H 7.860 7.860 7.848 0.012 RESID 51 (T): N 111.200 111.200 113.957 -2.757 RESID 51 (T): HA 5.490 5.490 4.810 0.680 RESID 51 (T): CA 62.300 62.300 61.456 0.844 RESID 51 (T): CB 72.100 72.100 72.245 -0.145 RESID 51 (T): H 7.390 7.390 7.479 -0.089 RESID 52 (F): N 131.000 131.000 123.875 7.125 RESID 52 (F): HA 5.630 5.630 5.610 0.020 RESID 52 (F): CA 57.300 57.300 54.342 2.958 RESID 52 (F): CB 42.600 42.600 41.663 0.938 RESID 52 (F): H 10.390 10.390 8.308 2.082 RESID 53 (T): N 117.400 117.400 115.456 1.944 RESID 53 (T): HA 5.270 5.270 4.413 0.857 RESID 53 (T): CA 61.200 61.200 61.913 -0.712 RESID 53 (T): CB 71.000 71.000 71.033 -0.033 RESID 53 (T): H 9.180 9.180 8.510 0.670 RESID 54 (V): N 123.000 123.000 127.197 -4.197 RESID 54 (V): HA 4.460 4.460 3.899 0.561 RESID 54 (V): CA 58.100 58.100 58.863 -0.763 RESID 54 (V): CB 32.300 32.300 33.565 -1.265 RESID 54 (V): H 8.280 8.280 7.658 0.622 RESID 55 (T): N 123.900 123.900 123.685 0.215 RESID 55 (T): HA 4.700 4.700 4.603 0.097 RESID 55 (T): CA 61.200 61.200 60.390 0.810 RESID 55 (T): CB 70.700 70.700 70.528 0.171 RESID 55 (T): H 8.320 8.320 7.880 0.440 N HA C CA CB H RESID 3 (Y): 0.657 0.349 ----- 0.415 1.782 0.074 RESID 4 (K): 0.776 0.162 ----- 0.078 -0.621 0.976 RESID 5 (L): 1.318 0.181 ----- -0.341 -3.953 -0.407 RESID 6 (V): 2.698 -0.146 ----- 0.686 -0.369 1.141 RESID 7 (I): -3.332 0.014 ----- -0.558 0.746 0.130 RESID 8 (N): 1.750 0.331 ----- -1.594 -0.794 1.000 RESID 9 (G): 2.773 ----- ----- 0.421 ----- -0.374 RESID 10 (K): -1.721 0.046 ----- 0.505 0.445 0.703 RESID 11 (T): 0.245 0.093 ----- -0.007 0.463 1.037 RESID 12 (L): 1.947 -0.166 ----- 1.002 -0.266 -0.165 RESID 13 (K): -2.182 0.170 ----- -1.384 -0.480 -0.387 RESID 14 (G): -2.773 ----- ----- -0.777 ----- -0.415 RESID 15 (E): -0.928 0.680 ----- -1.117 0.242 -0.209 RESID 16 (T): 0.951 -0.031 ----- -1.317 -0.896 0.146 RESID 17 (T): -3.868 0.457 ----- -1.288 1.287 -0.211 RESID 18 (T): 0.210 0.018 ----- 0.758 0.399 -0.019 RESID 19 (K): -2.045 0.282 ----- -0.342 -0.142 -0.357 RESID 20 (A): -2.221 0.178 ----- -0.517 2.131 1.076 RESID 21 (V): -3.750 0.271 ----- -0.729 0.402 -0.160 RESID 22 (D): 1.980 -0.186 ----- -0.107 0.162 -0.340 RESID 23 (A): -0.618 -0.278 ----- -0.100 -0.990 -0.429 RESID 24 (E): 0.284 0.008 ----- 0.505 0.214 -0.168 RESID 25 (T): 2.250 -0.389 ----- 0.972 -0.741 0.568 RESID 26 (A): 1.226 -0.765 ----- 0.113 -0.648 -0.184 RESID 27 (E): -0.044 -1.297 ----- 0.723 -0.039 0.156 RESID 28 (K): -2.903 -0.436 ----- 1.058 -0.173 -0.302 RESID 29 (A): -1.295 -0.094 ----- -0.157 -0.728 -0.111 RESID 30 (F): 2.089 0.563 ----- -4.464 -1.202 -0.019 RESID 31 (K): 4.768 0.442 ----- 0.258 0.075 1.535 RESID 32 (Q): 2.036 -0.031 ----- -1.028 -0.099 -0.289 RESID 33 (Y): 0.518 -0.179 ----- 0.869 0.624 0.134 RESID 34 (A): -0.159 -0.266 ----- 0.732 -0.653 1.466 RESID 35 (N): 0.676 -0.039 ----- 1.154 0.934 0.197 RESID 36 (D): 0.501 -0.033 ----- 0.002 -0.070 0.774 RESID 37 (N): 0.556 -0.089 ----- 0.141 0.655 -0.574 RESID 38 (G): 0.931 ----- ----- 0.860 ----- -0.134 RESID 39 (V): -0.490 -0.371 ----- -0.163 1.169 0.145 RESID 40 (D): 0.439 -0.259 ----- -0.019 -1.611 0.653 RESID 41 (G): -1.008 ----- ----- 0.312 ----- -0.429 RESID 42 (V): -0.367 -0.295 ----- 0.771 0.688 0.113 RESID 43 (W): 4.230 -0.316 ----- 1.684 -2.218 0.836 RESID 44 (T): 0.204 0.093 ----- -0.703 0.460 0.768 RESID 45 (Y): -4.863 -0.037 ----- 0.658 1.198 -0.108 RESID 46 (D): -1.379 -0.091 ----- -0.730 1.077 -0.976 RESID 47 (D): -1.815 -0.451 ----- -0.440 1.165 0.142 RESID 48 (A): -2.553 -0.031 ----- 0.483 -0.748 0.611 RESID 49 (T): -4.259 -0.136 ----- -0.263 0.560 -0.654 RESID 50 (K): 3.889 0.018 ----- -1.224 -1.089 0.012 RESID 51 (T): -2.757 0.680 ----- 0.844 -0.145 -0.089 RESID 52 (F): 7.125 0.020 ----- 2.958 0.938 2.082 RESID 53 (T): 1.944 0.857 ----- -0.712 -0.033 0.670 RESID 54 (V): -4.197 0.561 ----- -0.763 -1.265 0.622 RESID 55 (T): 0.215 0.097 ----- 0.810 0.171 0.440 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 53 Average Difference: 0.044 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 58 Average Difference: -0.031 +/- 0.365 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: 1.056 ppm Count: 54 Average Difference: 0.001 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 50 Average Difference: 0.029 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 54 Average Difference: -0.204 +/- 0.619 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.697 0.353 RESID 2 (Q): CA 55.600 55.600 55.688 -0.088 RESID 2 (Q): CB 30.700 30.700 31.443 -0.743 RESID 2 (Q): H 8.410 8.410 8.241 0.169 RESID 3 (Y): N 124.000 124.000 124.040 -0.040 RESID 3 (Y): HA 5.360 5.360 4.912 0.448 RESID 3 (Y): CA 57.100 57.100 57.215 -0.115 RESID 3 (Y): CB 43.600 43.600 40.690 2.910 RESID 3 (Y): H 9.070 9.070 8.333 0.737 RESID 4 (K): N 122.500 122.500 119.803 2.697 RESID 4 (K): HA 5.220 5.220 4.812 0.408 RESID 4 (K): CA 55.000 55.000 54.804 0.195 RESID 4 (K): CB 36.000 36.000 36.791 -0.791 RESID 4 (K): H 9.100 9.100 8.569 0.531 RESID 5 (L): N 126.400 126.400 125.960 0.440 RESID 5 (L): HA 4.970 4.970 4.781 0.189 RESID 5 (L): CA 52.800 52.800 53.914 -1.114 RESID 5 (L): CB 42.600 42.600 45.995 -3.394 RESID 5 (L): H 8.620 8.620 8.916 -0.296 RESID 6 (V): N 127.000 127.000 127.079 -0.079 RESID 6 (V): HA 4.160 4.160 4.327 -0.167 RESID 6 (V): CA 62.300 62.300 61.620 0.680 RESID 6 (V): CB 32.700 32.700 33.981 -1.281 RESID 6 (V): H 9.190 9.190 7.937 1.253 RESID 7 (I): N 125.400 125.400 128.269 -2.869 RESID 7 (I): HA 4.090 4.090 4.212 -0.122 RESID 7 (I): CA 60.700 60.700 60.737 -0.037 RESID 7 (I): CB 39.000 39.000 38.827 0.173 RESID 7 (I): H 8.800 8.800 8.543 0.257 RESID 8 (N): N 128.900 128.900 127.655 1.245 RESID 8 (N): HA 5.280 5.280 5.009 0.271 RESID 8 (N): CA 50.800 50.800 52.263 -1.463 RESID 8 (N): CB 38.100 38.100 38.647 -0.547 RESID 8 (N): H 8.990 8.990 8.033 0.957 RESID 9 (G): N 110.200 110.200 107.807 2.393 RESID 9 (G): CA 44.700 44.700 44.348 0.352 RESID 9 (G): H 7.920 7.920 8.195 -0.275 RESID 10 (K): N 120.700 120.700 123.121 -2.421 RESID 10 (K): HA 4.060 4.060 4.048 0.012 RESID 10 (K): CA 59.200 59.200 59.186 0.014 RESID 10 (K): CB 32.900 32.900 32.465 0.435 RESID 10 (K): H 9.520 9.520 8.767 0.753 RESID 11 (T): N 108.900 108.900 107.619 1.281 RESID 11 (T): HA 4.360 4.360 4.394 -0.034 RESID 11 (T): CA 62.000 62.000 62.031 -0.031 RESID 11 (T): CB 69.800 69.800 69.850 -0.050 RESID 11 (T): H 8.790 8.790 7.993 0.797 RESID 12 (L): N 125.700 125.700 123.684 2.016 RESID 12 (L): HA 4.440 4.440 4.577 -0.137 RESID 12 (L): CA 55.000 55.000 54.359 0.641 RESID 12 (L): CB 43.300 43.300 43.215 0.085 RESID 12 (L): H 7.580 7.580 7.878 -0.298 RESID 13 (K): N 123.500 123.500 125.821 -2.321 RESID 13 (K): HA 5.120 5.120 5.114 0.006 RESID 13 (K): CA 53.900 53.900 55.261 -1.361 RESID 13 (K): CB 34.800 34.800 35.376 -0.576 RESID 13 (K): H 8.140 8.140 8.515 -0.375 RESID 14 (G): N 109.100 109.100 111.331 -2.231 RESID 14 (G): CA 45.200 45.200 45.655 -0.455 RESID 14 (G): H 8.340 8.340 8.878 -0.538 RESID 15 (E): N 118.200 118.200 118.901 -0.701 RESID 15 (E): HA 5.600 5.600 5.052 0.548 RESID 15 (E): CA 54.500 54.500 55.651 -1.151 RESID 15 (E): CB 33.800 33.800 33.335 0.465 RESID 15 (E): H 8.390 8.390 8.533 -0.143 RESID 16 (T): N 115.600 115.600 113.687 1.913 RESID 16 (T): HA 4.730 4.730 4.626 0.104 RESID 16 (T): CA 60.600 60.600 61.712 -1.112 RESID 16 (T): CB 69.500 69.500 70.261 -0.761 RESID 16 (T): H 8.820 8.820 8.949 -0.129 RESID 17 (T): N 111.800 111.800 113.528 -1.728 RESID 17 (T): HA 5.790 5.790 4.870 0.920 RESID 17 (T): CA 59.800 59.800 60.361 -0.561 RESID 17 (T): CB 73.100 73.100 72.002 1.098 RESID 17 (T): H 8.140 8.140 8.007 0.133 RESID 18 (T): N 115.100 115.100 113.972 1.128 RESID 18 (T): HA 4.640 4.640 4.497 0.143 RESID 18 (T): CA 61.900 61.900 61.385 0.515 RESID 18 (T): CB 70.000 70.000 69.561 0.438 RESID 18 (T): H 8.930 8.930 8.210 0.720 RESID 19 (K): N 124.300 124.300 120.395 3.905 RESID 19 (K): HA 5.330 5.330 4.702 0.628 RESID 19 (K): CA 55.000 55.000 55.627 -0.626 RESID 19 (K): CB 33.800 33.800 34.313 -0.513 RESID 19 (K): H 7.950 7.950 8.241 -0.291 RESID 20 (A): N 124.600 124.600 125.766 -1.166 RESID 20 (A): HA 4.780 4.780 4.518 0.263 RESID 20 (A): CA 50.900 50.900 51.301 -0.401 RESID 20 (A): CB 23.800 23.800 21.241 2.559 RESID 20 (A): H 9.110 9.110 8.024 1.086 RESID 21 (V): N 115.300 115.300 115.827 -0.527 RESID 21 (V): HA 4.110 4.110 3.885 0.225 RESID 21 (V): CA 63.300 63.300 64.391 -1.091 RESID 21 (V): CB 32.200 32.200 31.415 0.785 RESID 21 (V): H 8.480 8.480 8.264 0.216 RESID 22 (D): N 115.200 115.200 115.143 0.057 RESID 22 (D): HA 4.710 4.710 4.755 -0.045 RESID 22 (D): CA 52.400 52.400 52.700 -0.300 RESID 22 (D): CB 42.200 42.200 41.907 0.292 RESID 22 (D): H 7.310 7.310 7.736 -0.426 RESID 23 (A): N 121.000 121.000 121.127 -0.127 RESID 23 (A): HA 3.340 3.340 4.154 -0.814 RESID 23 (A): CA 54.900 54.900 54.776 0.124 RESID 23 (A): CB 17.500 17.500 19.065 -1.565 RESID 23 (A): H 8.370 8.370 8.675 -0.305 RESID 24 (E): N 118.900 118.900 118.691 0.209 RESID 24 (E): HA 3.860 3.860 3.934 -0.074 RESID 24 (E): CA 59.700 59.700 59.312 0.389 RESID 24 (E): CB 29.100 29.100 29.340 -0.239 RESID 24 (E): H 8.410 8.410 7.997 0.413 RESID 25 (T): N 117.400 117.400 115.484 1.916 RESID 25 (T): HA 3.670 3.670 3.942 -0.272 RESID 25 (T): CA 66.800 66.800 65.941 0.859 RESID 25 (T): CB 68.000 68.000 68.260 -0.260 RESID 25 (T): H 8.380 8.380 8.917 -0.537 RESID 26 (A): N 125.100 125.100 123.464 1.636 RESID 26 (A): HA 3.190 3.190 3.808 -0.618 RESID 26 (A): CA 55.000 55.000 54.090 0.910 RESID 26 (A): CB 17.300 17.300 17.923 -0.623 RESID 26 (A): H 7.220 7.220 7.237 -0.017 RESID 27 (E): N 117.400 117.400 119.875 -2.475 RESID 27 (E): HA 2.590 2.590 3.921 -1.331 RESID 27 (E): CA 59.700 59.700 59.965 -0.265 RESID 27 (E): CB 29.200 29.200 29.509 -0.309 RESID 27 (E): H 8.370 8.370 8.314 0.056 RESID 28 (K): N 116.300 116.300 118.465 -2.165 RESID 28 (K): HA 3.670 3.670 3.931 -0.261 RESID 28 (K): CA 59.600 59.600 59.633 -0.033 RESID 28 (K): CB 32.200 32.200 32.069 0.131 RESID 28 (K): H 7.170 7.170 7.598 -0.428 RESID 29 (A): N 122.000 122.000 120.760 1.240 RESID 29 (A): HA 4.090 4.090 4.123 -0.033 RESID 29 (A): CA 54.700 54.700 54.240 0.460 RESID 29 (A): CB 17.500 17.500 18.218 -0.718 RESID 29 (A): H 7.200 7.200 7.129 0.071 RESID 30 (F): N 119.600 119.600 118.762 0.838 RESID 30 (F): HA 4.780 4.780 4.265 0.515 RESID 30 (F): CA 56.600 56.600 59.720 -3.120 RESID 30 (F): CB 37.400 37.400 38.443 -1.043 RESID 30 (F): H 8.610 8.610 7.974 0.636 RESID 31 (K): N 122.800 122.800 118.735 4.065 RESID 31 (K): HA 4.090 4.090 3.567 0.523 RESID 31 (K): CA 59.700 59.700 59.586 0.114 RESID 31 (K): CB 31.600 31.600 31.648 -0.049 RESID 31 (K): H 9.030 9.030 8.464 0.566 RESID 32 (Q): N 119.600 119.600 119.026 0.574 RESID 32 (Q): HA 4.030 4.030 3.970 0.060 RESID 32 (Q): CA 58.700 58.700 59.425 -0.725 RESID 32 (Q): CB 28.100 28.100 28.317 -0.217 RESID 32 (Q): H 7.510 7.510 7.663 -0.153 RESID 33 (Y): N 120.400 120.400 119.806 0.594 RESID 33 (Y): HA 4.250 4.250 4.135 0.116 RESID 33 (Y): CA 61.800 61.800 61.668 0.132 RESID 33 (Y): CB 38.700 38.700 38.330 0.370 RESID 33 (Y): H 8.080 8.080 7.823 0.257 RESID 34 (A): N 122.300 122.300 121.900 0.400 RESID 34 (A): HA 3.780 3.780 4.219 -0.439 RESID 34 (A): CA 56.100 56.100 55.239 0.861 RESID 34 (A): CB 17.700 17.700 18.821 -1.121 RESID 34 (A): H 9.210 9.210 7.537 1.673 RESID 35 (N): N 117.700 117.700 117.318 0.382 RESID 35 (N): HA 4.460 4.460 4.483 -0.023 RESID 35 (N): CA 57.000 57.000 55.725 1.274 RESID 35 (N): CB 39.000 39.000 38.195 0.805 RESID 35 (N): H 8.390 8.390 8.258 0.132 RESID 36 (D): N 121.100 121.100 120.844 0.256 RESID 36 (D): HA 4.360 4.360 4.449 -0.089 RESID 36 (D): CA 56.700 56.700 56.873 -0.173 RESID 36 (D): CB 40.000 40.000 40.945 -0.945 RESID 36 (D): H 8.830 8.830 8.720 0.110 RESID 37 (N): N 115.200 115.200 114.308 0.892 RESID 37 (N): HA 4.610 4.610 4.840 -0.230 RESID 37 (N): CA 53.700 53.700 53.062 0.638 RESID 37 (N): CB 40.000 40.000 39.212 0.788 RESID 37 (N): H 7.390 7.390 7.590 -0.200 RESID 38 (G): N 108.200 108.200 106.876 1.324 RESID 38 (G): CA 46.400 46.400 45.487 0.913 RESID 38 (G): H 7.800 7.800 8.018 -0.218 RESID 39 (V): N 120.800 120.800 121.940 -1.140 RESID 39 (V): HA 4.140 4.140 4.342 -0.202 RESID 39 (V): CA 61.700 61.700 61.300 0.400 RESID 39 (V): CB 33.300 33.300 31.609 1.691 RESID 39 (V): H 8.120 8.120 7.904 0.216 RESID 40 (D): N 128.000 128.000 126.664 1.336 RESID 40 (D): HA 4.890 4.890 5.059 -0.169 RESID 40 (D): CA 52.800 52.800 52.697 0.103 RESID 40 (D): CB 43.100 43.100 44.513 -1.413 RESID 40 (D): H 8.770 8.770 8.180 0.590 RESID 41 (G): N 107.100 107.100 109.219 -2.119 RESID 41 (G): CA 45.400 45.400 45.342 0.058 RESID 41 (G): H 7.910 7.910 8.435 -0.525 RESID 42 (V): N 120.300 120.300 123.928 -3.628 RESID 42 (V): HA 4.380 4.380 4.329 0.051 RESID 42 (V): CA 62.100 62.100 61.798 0.302 RESID 42 (V): CB 33.400 33.400 32.555 0.845 RESID 42 (V): H 8.250 8.250 7.873 0.377 RESID 43 (W): N 130.700 130.700 127.065 3.635 RESID 43 (W): HA 5.360 5.360 5.388 -0.028 RESID 43 (W): CA 57.600 57.600 55.843 1.757 RESID 43 (W): CB 30.200 30.200 31.703 -1.503 RESID 43 (W): H 9.360 9.360 8.553 0.807 RESID 44 (T): N 114.500 114.500 116.605 -2.105 RESID 44 (T): HA 4.830 4.830 4.742 0.088 RESID 44 (T): CA 60.300 60.300 60.045 0.255 RESID 44 (T): CB 72.100 72.100 71.332 0.768 RESID 44 (T): H 9.400 9.400 8.418 0.982 RESID 45 (Y): N 120.100 120.100 118.425 1.675 RESID 45 (Y): HA 4.970 4.970 5.026 -0.056 RESID 45 (Y): CA 57.000 57.000 56.072 0.928 RESID 45 (Y): CB 41.600 41.600 41.175 0.425 RESID 45 (Y): H 8.580 8.580 8.161 0.419 RESID 46 (D): N 128.300 128.300 124.843 3.457 RESID 46 (D): HA 4.580 4.580 4.427 0.153 RESID 46 (D): CA 51.900 51.900 51.573 0.327 RESID 46 (D): CB 43.100 43.100 41.912 1.188 RESID 46 (D): H 7.580 7.580 8.417 -0.837 RESID 47 (D): N 124.800 124.800 125.561 -0.761 RESID 47 (D): HA 4.110 4.110 4.410 -0.300 RESID 47 (D): CA 56.500 56.500 56.846 -0.346 RESID 47 (D): CB 42.100 42.100 40.562 1.538 RESID 47 (D): H 8.590 8.590 8.254 0.336 RESID 48 (A): N 119.700 119.700 123.259 -3.559 RESID 48 (A): HA 4.090 4.090 4.101 -0.011 RESID 48 (A): CA 55.000 55.000 54.560 0.440 RESID 48 (A): CB 18.300 18.300 18.877 -0.577 RESID 48 (A): H 8.340 8.340 7.912 0.428 RESID 49 (T): N 103.200 103.200 107.070 -3.870 RESID 49 (T): HA 4.390 4.390 4.506 -0.116 RESID 49 (T): CA 60.200 60.200 60.648 -0.448 RESID 49 (T): CB 70.000 70.000 69.204 0.797 RESID 49 (T): H 7.000 7.000 8.006 -1.006 RESID 50 (K): N 123.100 123.100 118.963 4.137 RESID 50 (K): HA 4.190 4.190 3.990 0.200 RESID 50 (K): CA 56.600 56.600 57.304 -0.704 RESID 50 (K): CB 28.600 28.600 29.528 -0.928 RESID 50 (K): H 7.860 7.860 7.555 0.305 RESID 51 (T): N 111.200 111.200 115.447 -4.247 RESID 51 (T): HA 5.490 5.490 4.824 0.666 RESID 51 (T): CA 62.300 62.300 62.261 0.039 RESID 51 (T): CB 72.100 72.100 69.975 2.124 RESID 51 (T): H 7.390 7.390 7.577 -0.187 RESID 52 (F): N 131.000 131.000 128.716 2.284 RESID 52 (F): HA 5.630 5.630 5.299 0.331 RESID 52 (F): CA 57.300 57.300 56.469 0.831 RESID 52 (F): CB 42.600 42.600 42.051 0.549 RESID 52 (F): H 10.390 10.390 8.663 1.727 RESID 53 (T): N 117.400 117.400 117.975 -0.575 RESID 53 (T): HA 5.270 5.270 4.538 0.732 RESID 53 (T): CA 61.200 61.200 61.373 -0.173 RESID 53 (T): CB 71.000 71.000 71.439 -0.439 RESID 53 (T): H 9.180 9.180 9.020 0.160 RESID 54 (V): N 123.000 123.000 126.528 -3.528 RESID 54 (V): HA 4.460 4.460 4.159 0.301 RESID 54 (V): CA 58.100 58.100 59.143 -1.043 RESID 54 (V): CB 32.300 32.300 32.011 0.289 RESID 54 (V): H 8.280 8.280 7.805 0.475 RESID 55 (T): N 123.900 123.900 124.074 -0.174 RESID 55 (T): HA 4.700 4.700 4.533 0.167 RESID 55 (T): CA 61.200 61.200 61.490 -0.290 RESID 55 (T): CB 70.700 70.700 70.525 0.174 RESID 55 (T): H 8.320 8.320 8.351 -0.031 N HA C CA CB H RESID 3 (Y): -0.040 0.448 ----- -0.115 2.910 0.737 RESID 4 (K): 2.697 0.408 ----- 0.195 -0.791 0.531 RESID 5 (L): 0.440 0.189 ----- -1.114 -3.394 -0.296 RESID 6 (V): -0.079 -0.167 ----- 0.680 -1.281 1.253 RESID 7 (I): -2.869 -0.122 ----- -0.037 0.173 0.257 RESID 8 (N): 1.245 0.271 ----- -1.463 -0.547 0.957 RESID 9 (G): 2.393 ----- ----- 0.352 ----- -0.275 RESID 10 (K): -2.421 0.012 ----- 0.014 0.435 0.753 RESID 11 (T): 1.281 -0.034 ----- -0.031 -0.050 0.797 RESID 12 (L): 2.016 -0.137 ----- 0.641 0.085 -0.298 RESID 13 (K): -2.321 0.006 ----- -1.361 -0.576 -0.375 RESID 14 (G): -2.231 ----- ----- -0.455 ----- -0.538 RESID 15 (E): -0.701 0.548 ----- -1.151 0.465 -0.143 RESID 16 (T): 1.913 0.104 ----- -1.112 -0.761 -0.129 RESID 17 (T): -1.728 0.920 ----- -0.561 1.098 0.133 RESID 18 (T): 1.128 0.143 ----- 0.515 0.438 0.720 RESID 19 (K): 3.905 0.628 ----- -0.626 -0.513 -0.291 RESID 20 (A): -1.166 0.263 ----- -0.401 2.559 1.086 RESID 21 (V): -0.527 0.225 ----- -1.091 0.785 0.216 RESID 22 (D): 0.057 -0.045 ----- -0.300 0.292 -0.426 RESID 23 (A): -0.127 -0.814 ----- 0.124 -1.565 -0.305 RESID 24 (E): 0.209 -0.074 ----- 0.389 -0.239 0.413 RESID 25 (T): 1.916 -0.272 ----- 0.859 -0.260 -0.537 RESID 26 (A): 1.636 -0.618 ----- 0.910 -0.623 -0.017 RESID 27 (E): -2.475 -1.331 ----- -0.265 -0.309 0.056 RESID 28 (K): -2.165 -0.261 ----- -0.033 0.131 -0.428 RESID 29 (A): 1.240 -0.033 ----- 0.460 -0.718 0.071 RESID 30 (F): 0.838 0.515 ----- -3.120 -1.043 0.636 RESID 31 (K): 4.065 0.523 ----- 0.114 -0.049 0.566 RESID 32 (Q): 0.574 0.060 ----- -0.725 -0.217 -0.153 RESID 33 (Y): 0.594 0.116 ----- 0.132 0.370 0.257 RESID 34 (A): 0.400 -0.439 ----- 0.861 -1.121 1.673 RESID 35 (N): 0.382 -0.023 ----- 1.274 0.805 0.132 RESID 36 (D): 0.256 -0.089 ----- -0.173 -0.945 0.110 RESID 37 (N): 0.892 -0.230 ----- 0.638 0.788 -0.200 RESID 38 (G): 1.324 ----- ----- 0.913 ----- -0.218 RESID 39 (V): -1.140 -0.202 ----- 0.400 1.691 0.216 RESID 40 (D): 1.336 -0.169 ----- 0.103 -1.413 0.590 RESID 41 (G): -2.119 ----- ----- 0.058 ----- -0.525 RESID 42 (V): -3.628 0.051 ----- 0.302 0.845 0.377 RESID 43 (W): 3.635 -0.028 ----- 1.757 -1.503 0.807 RESID 44 (T): -2.105 0.088 ----- 0.255 0.768 0.982 RESID 45 (Y): 1.675 -0.056 ----- 0.928 0.425 0.419 RESID 46 (D): 3.457 0.153 ----- 0.327 1.188 -0.837 RESID 47 (D): -0.761 -0.300 ----- -0.346 1.538 0.336 RESID 48 (A): -3.559 -0.011 ----- 0.440 -0.577 0.428 RESID 49 (T): -3.870 -0.116 ----- -0.448 0.797 -1.006 RESID 50 (K): 4.137 0.200 ----- -0.704 -0.928 0.305 RESID 51 (T): -4.247 0.666 ----- 0.039 2.124 -0.187 RESID 52 (F): 2.284 0.331 ----- 0.831 0.549 1.727 RESID 53 (T): -0.575 0.732 ----- -0.173 -0.439 0.160 RESID 54 (V): -3.528 0.301 ----- -1.043 0.289 0.475 RESID 55 (T): -0.174 0.167 ----- -0.290 0.174 -0.031 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 53 Average Difference: -0.064 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 58 Average Difference: -0.051 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 54 Average Difference: 0.050 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 50 Average Difference: -0.022 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 54 Average Difference: -0.206 +/- 0.575 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.537 0.513 RESID 2 (Q): CA 55.600 55.600 55.737 -0.137 RESID 2 (Q): CB 30.700 30.700 32.105 -1.405 RESID 2 (Q): H 8.410 8.410 7.897 0.513 RESID 3 (Y): N 124.000 124.000 122.595 1.405 RESID 3 (Y): HA 5.360 5.360 5.302 0.058 RESID 3 (Y): CA 57.100 57.100 56.669 0.431 RESID 3 (Y): CB 43.600 43.600 41.812 1.788 RESID 3 (Y): H 9.070 9.070 8.323 0.747 RESID 4 (K): N 122.500 122.500 122.345 0.155 RESID 4 (K): HA 5.220 5.220 4.915 0.305 RESID 4 (K): CA 55.000 55.000 54.831 0.169 RESID 4 (K): CB 36.000 36.000 35.663 0.337 RESID 4 (K): H 9.100 9.100 8.879 0.221 RESID 5 (L): N 126.400 126.400 126.301 0.099 RESID 5 (L): HA 4.970 4.970 4.987 -0.017 RESID 5 (L): CA 52.800 52.800 53.626 -0.826 RESID 5 (L): CB 42.600 42.600 46.492 -3.892 RESID 5 (L): H 8.620 8.620 8.265 0.355 RESID 6 (V): N 127.000 127.000 124.639 2.361 RESID 6 (V): HA 4.160 4.160 4.279 -0.119 RESID 6 (V): CA 62.300 62.300 61.598 0.702 RESID 6 (V): CB 32.700 32.700 33.946 -1.246 RESID 6 (V): H 9.190 9.190 8.135 1.055 RESID 7 (I): N 125.400 125.400 128.918 -3.518 RESID 7 (I): HA 4.090 4.090 4.130 -0.040 RESID 7 (I): CA 60.700 60.700 61.166 -0.466 RESID 7 (I): CB 39.000 39.000 38.164 0.836 RESID 7 (I): H 8.800 8.800 8.653 0.147 RESID 8 (N): N 128.900 128.900 127.894 1.006 RESID 8 (N): HA 5.280 5.280 4.981 0.299 RESID 8 (N): CA 50.800 50.800 52.267 -1.467 RESID 8 (N): CB 38.100 38.100 38.392 -0.292 RESID 8 (N): H 8.990 8.990 7.921 1.069 RESID 9 (G): N 110.200 110.200 107.833 2.367 RESID 9 (G): CA 44.700 44.700 44.302 0.398 RESID 9 (G): H 7.920 7.920 8.064 -0.144 RESID 10 (K): N 120.700 120.700 120.198 0.502 RESID 10 (K): HA 4.060 4.060 4.013 0.047 RESID 10 (K): CA 59.200 59.200 58.717 0.483 RESID 10 (K): CB 32.900 32.900 32.214 0.686 RESID 10 (K): H 9.520 9.520 8.567 0.953 RESID 11 (T): N 108.900 108.900 108.558 0.342 RESID 11 (T): HA 4.360 4.360 4.301 0.059 RESID 11 (T): CA 62.000 62.000 62.063 -0.063 RESID 11 (T): CB 69.800 69.800 69.370 0.430 RESID 11 (T): H 8.790 8.790 7.509 1.281 RESID 12 (L): N 125.700 125.700 123.922 1.778 RESID 12 (L): HA 4.440 4.440 4.653 -0.213 RESID 12 (L): CA 55.000 55.000 54.093 0.908 RESID 12 (L): CB 43.300 43.300 43.433 -0.133 RESID 12 (L): H 7.580 7.580 7.745 -0.165 RESID 13 (K): N 123.500 123.500 125.848 -2.348 RESID 13 (K): HA 5.120 5.120 5.056 0.064 RESID 13 (K): CA 53.900 53.900 55.340 -1.440 RESID 13 (K): CB 34.800 34.800 35.295 -0.495 RESID 13 (K): H 8.140 8.140 8.501 -0.361 RESID 14 (G): N 109.100 109.100 111.496 -2.396 RESID 14 (G): CA 45.200 45.200 45.390 -0.190 RESID 14 (G): H 8.340 8.340 8.899 -0.559 RESID 15 (E): N 118.200 118.200 118.862 -0.662 RESID 15 (E): HA 5.600 5.600 4.616 0.984 RESID 15 (E): CA 54.500 54.500 56.269 -1.769 RESID 15 (E): CB 33.800 33.800 33.720 0.080 RESID 15 (E): H 8.390 8.390 8.595 -0.205 RESID 16 (T): N 115.600 115.600 117.034 -1.434 RESID 16 (T): HA 4.730 4.730 4.721 0.009 RESID 16 (T): CA 60.600 60.600 60.699 -0.099 RESID 16 (T): CB 69.500 69.500 70.053 -0.553 RESID 16 (T): H 8.820 8.820 8.200 0.620 RESID 17 (T): N 111.800 111.800 114.491 -2.691 RESID 17 (T): HA 5.790 5.790 5.106 0.684 RESID 17 (T): CA 59.800 59.800 60.338 -0.538 RESID 17 (T): CB 73.100 73.100 71.844 1.256 RESID 17 (T): H 8.140 8.140 8.176 -0.036 RESID 18 (T): N 115.100 115.100 115.501 -0.401 RESID 18 (T): HA 4.640 4.640 4.547 0.093 RESID 18 (T): CA 61.900 61.900 61.380 0.520 RESID 18 (T): CB 70.000 70.000 70.112 -0.112 RESID 18 (T): H 8.930 8.930 8.376 0.554 RESID 19 (K): N 124.300 124.300 125.596 -1.296 RESID 19 (K): HA 5.330 5.330 4.767 0.563 RESID 19 (K): CA 55.000 55.000 55.556 -0.556 RESID 19 (K): CB 33.800 33.800 33.630 0.170 RESID 19 (K): H 7.950 7.950 8.418 -0.468 RESID 20 (A): N 124.600 124.600 126.105 -1.505 RESID 20 (A): HA 4.780 4.780 4.731 0.049 RESID 20 (A): CA 50.900 50.900 51.573 -0.673 RESID 20 (A): CB 23.800 23.800 21.696 2.104 RESID 20 (A): H 9.110 9.110 8.204 0.906 RESID 21 (V): N 115.300 115.300 117.573 -2.273 RESID 21 (V): HA 4.110 4.110 3.796 0.314 RESID 21 (V): CA 63.300 63.300 64.546 -1.246 RESID 21 (V): CB 32.200 32.200 31.541 0.659 RESID 21 (V): H 8.480 8.480 8.712 -0.232 RESID 22 (D): N 115.200 115.200 113.797 1.403 RESID 22 (D): HA 4.710 4.710 4.878 -0.168 RESID 22 (D): CA 52.400 52.400 52.168 0.232 RESID 22 (D): CB 42.200 42.200 42.460 -0.260 RESID 22 (D): H 7.310 7.310 7.684 -0.374 RESID 23 (A): N 121.000 121.000 121.336 -0.336 RESID 23 (A): HA 3.340 3.340 3.743 -0.403 RESID 23 (A): CA 54.900 54.900 54.381 0.519 RESID 23 (A): CB 17.500 17.500 18.761 -1.261 RESID 23 (A): H 8.370 8.370 8.760 -0.390 RESID 24 (E): N 118.900 118.900 119.659 -0.759 RESID 24 (E): HA 3.860 3.860 3.882 -0.022 RESID 24 (E): CA 59.700 59.700 59.413 0.287 RESID 24 (E): CB 29.100 29.100 28.959 0.141 RESID 24 (E): H 8.410 8.410 8.240 0.170 RESID 25 (T): N 117.400 117.400 114.068 3.332 RESID 25 (T): HA 3.670 3.670 4.030 -0.360 RESID 25 (T): CA 66.800 66.800 64.703 2.097 RESID 25 (T): CB 68.000 68.000 68.646 -0.646 RESID 25 (T): H 8.380 8.380 8.849 -0.469 RESID 26 (A): N 125.100 125.100 124.170 0.930 RESID 26 (A): HA 3.190 3.190 3.871 -0.681 RESID 26 (A): CA 55.000 55.000 55.041 -0.041 RESID 26 (A): CB 17.300 17.300 17.941 -0.641 RESID 26 (A): H 7.220 7.220 7.339 -0.119 RESID 27 (E): N 117.400 117.400 118.965 -1.565 RESID 27 (E): HA 2.590 2.590 3.628 -1.038 RESID 27 (E): CA 59.700 59.700 59.470 0.230 RESID 27 (E): CB 29.200 29.200 29.212 -0.012 RESID 27 (E): H 8.370 8.370 8.000 0.370 RESID 28 (K): N 116.300 116.300 118.428 -2.128 RESID 28 (K): HA 3.670 3.670 3.923 -0.253 RESID 28 (K): CA 59.600 59.600 59.291 0.309 RESID 28 (K): CB 32.200 32.200 32.007 0.193 RESID 28 (K): H 7.170 7.170 7.554 -0.384 RESID 29 (A): N 122.000 122.000 122.010 -0.010 RESID 29 (A): HA 4.090 4.090 4.220 -0.130 RESID 29 (A): CA 54.700 54.700 54.460 0.240 RESID 29 (A): CB 17.500 17.500 18.263 -0.763 RESID 29 (A): H 7.200 7.200 7.198 0.002 RESID 30 (F): N 119.600 119.600 118.769 0.831 RESID 30 (F): HA 4.780 4.780 4.154 0.626 RESID 30 (F): CA 56.600 56.600 60.568 -3.968 RESID 30 (F): CB 37.400 37.400 38.470 -1.070 RESID 30 (F): H 8.610 8.610 8.399 0.211 RESID 31 (K): N 122.800 122.800 117.410 5.390 RESID 31 (K): HA 4.090 4.090 3.542 0.548 RESID 31 (K): CA 59.700 59.700 58.972 0.728 RESID 31 (K): CB 31.600 31.600 31.498 0.102 RESID 31 (K): H 9.030 9.030 8.387 0.643 RESID 32 (Q): N 119.600 119.600 119.104 0.496 RESID 32 (Q): HA 4.030 4.030 3.986 0.044 RESID 32 (Q): CA 58.700 58.700 59.450 -0.750 RESID 32 (Q): CB 28.100 28.100 28.176 -0.076 RESID 32 (Q): H 7.510 7.510 7.847 -0.337 RESID 33 (Y): N 120.400 120.400 119.023 1.377 RESID 33 (Y): HA 4.250 4.250 4.235 0.015 RESID 33 (Y): CA 61.800 61.800 61.173 0.627 RESID 33 (Y): CB 38.700 38.700 38.188 0.512 RESID 33 (Y): H 8.080 8.080 7.941 0.139 RESID 34 (A): N 122.300 122.300 122.458 -0.158 RESID 34 (A): HA 3.780 3.780 4.160 -0.380 RESID 34 (A): CA 56.100 56.100 55.095 1.005 RESID 34 (A): CB 17.700 17.700 18.778 -1.078 RESID 34 (A): H 9.210 9.210 7.962 1.248 RESID 35 (N): N 117.700 117.700 117.412 0.288 RESID 35 (N): HA 4.460 4.460 4.475 -0.015 RESID 35 (N): CA 57.000 57.000 55.756 1.244 RESID 35 (N): CB 39.000 39.000 38.056 0.944 RESID 35 (N): H 8.390 8.390 8.224 0.166 RESID 36 (D): N 121.100 121.100 120.819 0.281 RESID 36 (D): HA 4.360 4.360 4.403 -0.043 RESID 36 (D): CA 56.700 56.700 56.756 -0.056 RESID 36 (D): CB 40.000 40.000 40.326 -0.326 RESID 36 (D): H 8.830 8.830 8.769 0.061 RESID 37 (N): N 115.200 115.200 114.880 0.320 RESID 37 (N): HA 4.610 4.610 4.665 -0.055 RESID 37 (N): CA 53.700 53.700 53.395 0.305 RESID 37 (N): CB 40.000 40.000 39.581 0.419 RESID 37 (N): H 7.390 7.390 7.558 -0.168 RESID 38 (G): N 108.200 108.200 107.858 0.342 RESID 38 (G): CA 46.400 46.400 45.658 0.742 RESID 38 (G): H 7.800 7.800 7.901 -0.101 RESID 39 (V): N 120.800 120.800 121.268 -0.468 RESID 39 (V): HA 4.140 4.140 4.324 -0.184 RESID 39 (V): CA 61.700 61.700 62.489 -0.789 RESID 39 (V): CB 33.300 33.300 32.435 0.865 RESID 39 (V): H 8.120 8.120 7.953 0.167 RESID 40 (D): N 128.000 128.000 126.305 1.695 RESID 40 (D): HA 4.890 4.890 5.127 -0.237 RESID 40 (D): CA 52.800 52.800 52.455 0.345 RESID 40 (D): CB 43.100 43.100 45.044 -1.944 RESID 40 (D): H 8.770 8.770 8.215 0.555 RESID 41 (G): N 107.100 107.100 108.335 -1.235 RESID 41 (G): CA 45.400 45.400 45.265 0.135 RESID 41 (G): H 7.910 7.910 8.295 -0.385 RESID 42 (V): N 120.300 120.300 123.163 -2.863 RESID 42 (V): HA 4.380 4.380 4.584 -0.204 RESID 42 (V): CA 62.100 62.100 60.617 1.483 RESID 42 (V): CB 33.400 33.400 32.724 0.676 RESID 42 (V): H 8.250 8.250 8.129 0.121 RESID 43 (W): N 130.700 130.700 130.145 0.555 RESID 43 (W): HA 5.360 5.360 5.675 -0.315 RESID 43 (W): CA 57.600 57.600 55.742 1.858 RESID 43 (W): CB 30.200 30.200 32.219 -2.019 RESID 43 (W): H 9.360 9.360 8.537 0.823 RESID 44 (T): N 114.500 114.500 113.071 1.429 RESID 44 (T): HA 4.830 4.830 4.673 0.157 RESID 44 (T): CA 60.300 60.300 60.613 -0.313 RESID 44 (T): CB 72.100 72.100 71.764 0.336 RESID 44 (T): H 9.400 9.400 8.764 0.636 RESID 45 (Y): N 120.100 120.100 123.142 -3.042 RESID 45 (Y): HA 4.970 4.970 4.542 0.428 RESID 45 (Y): CA 57.000 57.000 57.083 -0.083 RESID 45 (Y): CB 41.600 41.600 41.579 0.021 RESID 45 (Y): H 8.580 8.580 8.464 0.116 RESID 46 (D): N 128.300 128.300 128.784 -0.484 RESID 46 (D): HA 4.580 4.580 4.566 0.014 RESID 46 (D): CA 51.900 51.900 51.974 -0.074 RESID 46 (D): CB 43.100 43.100 41.986 1.113 RESID 46 (D): H 7.580 7.580 7.888 -0.308 RESID 47 (D): N 124.800 124.800 126.083 -1.283 RESID 47 (D): HA 4.110 4.110 4.320 -0.210 RESID 47 (D): CA 56.500 56.500 56.648 -0.148 RESID 47 (D): CB 42.100 42.100 40.551 1.549 RESID 47 (D): H 8.590 8.590 8.088 0.502 RESID 48 (A): N 119.700 119.700 121.533 -1.833 RESID 48 (A): HA 4.090 4.090 4.029 0.061 RESID 48 (A): CA 55.000 55.000 54.572 0.428 RESID 48 (A): CB 18.300 18.300 18.875 -0.576 RESID 48 (A): H 8.340 8.340 7.842 0.498 RESID 49 (T): N 103.200 103.200 106.470 -3.270 RESID 49 (T): HA 4.390 4.390 4.452 -0.062 RESID 49 (T): CA 60.200 60.200 60.267 -0.067 RESID 49 (T): CB 70.000 70.000 68.790 1.210 RESID 49 (T): H 7.000 7.000 7.736 -0.736 RESID 50 (K): N 123.100 123.100 120.108 2.992 RESID 50 (K): HA 4.190 4.190 3.919 0.271 RESID 50 (K): CA 56.600 56.600 57.677 -1.077 RESID 50 (K): CB 28.600 28.600 29.206 -0.605 RESID 50 (K): H 7.860 7.860 7.976 -0.116 RESID 51 (T): N 111.200 111.200 114.249 -3.049 RESID 51 (T): HA 5.490 5.490 5.288 0.202 RESID 51 (T): CA 62.300 62.300 61.614 0.686 RESID 51 (T): CB 72.100 72.100 72.326 -0.226 RESID 51 (T): H 7.390 7.390 7.320 0.070 RESID 52 (F): N 131.000 131.000 124.889 6.111 RESID 52 (F): HA 5.630 5.630 5.297 0.333 RESID 52 (F): CA 57.300 57.300 55.802 1.498 RESID 52 (F): CB 42.600 42.600 42.009 0.591 RESID 52 (F): H 10.390 10.390 9.384 1.006 RESID 53 (T): N 117.400 117.400 116.180 1.220 RESID 53 (T): HA 5.270 5.270 4.457 0.813 RESID 53 (T): CA 61.200 61.200 61.967 -0.766 RESID 53 (T): CB 71.000 71.000 70.548 0.452 RESID 53 (T): H 9.180 9.180 8.466 0.714 RESID 54 (V): N 123.000 123.000 127.231 -4.231 RESID 54 (V): HA 4.460 4.460 3.800 0.660 RESID 54 (V): CA 58.100 58.100 59.151 -1.051 RESID 54 (V): CB 32.300 32.300 33.085 -0.785 RESID 54 (V): H 8.280 8.280 7.626 0.654 RESID 55 (T): N 123.900 123.900 123.005 0.895 RESID 55 (T): HA 4.700 4.700 4.605 0.095 RESID 55 (T): CA 61.200 61.200 60.342 0.858 RESID 55 (T): CB 70.700 70.700 70.855 -0.155 RESID 55 (T): H 8.320 8.320 7.643 0.677 N HA C CA CB H RESID 3 (Y): 1.405 0.058 ----- 0.431 1.788 0.747 RESID 4 (K): 0.155 0.305 ----- 0.169 0.337 0.221 RESID 5 (L): 0.099 -0.017 ----- -0.826 -3.892 0.355 RESID 6 (V): 2.361 -0.119 ----- 0.702 -1.246 1.055 RESID 7 (I): -3.518 -0.040 ----- -0.466 0.836 0.147 RESID 8 (N): 1.006 0.299 ----- -1.467 -0.292 1.069 RESID 9 (G): 2.367 ----- ----- 0.398 ----- -0.144 RESID 10 (K): 0.502 0.047 ----- 0.483 0.686 0.953 RESID 11 (T): 0.342 0.059 ----- -0.063 0.430 1.281 RESID 12 (L): 1.778 -0.213 ----- 0.908 -0.133 -0.165 RESID 13 (K): -2.348 0.064 ----- -1.440 -0.495 -0.361 RESID 14 (G): -2.396 ----- ----- -0.190 ----- -0.559 RESID 15 (E): -0.662 0.984 ----- -1.769 0.080 -0.205 RESID 16 (T): -1.434 0.009 ----- -0.099 -0.553 0.620 RESID 17 (T): -2.691 0.684 ----- -0.538 1.256 -0.036 RESID 18 (T): -0.401 0.093 ----- 0.520 -0.112 0.554 RESID 19 (K): -1.296 0.563 ----- -0.556 0.170 -0.468 RESID 20 (A): -1.505 0.049 ----- -0.673 2.104 0.906 RESID 21 (V): -2.273 0.314 ----- -1.246 0.659 -0.232 RESID 22 (D): 1.403 -0.168 ----- 0.232 -0.260 -0.374 RESID 23 (A): -0.336 -0.403 ----- 0.519 -1.261 -0.390 RESID 24 (E): -0.759 -0.022 ----- 0.287 0.141 0.170 RESID 25 (T): 3.332 -0.360 ----- 2.097 -0.646 -0.469 RESID 26 (A): 0.930 -0.681 ----- -0.041 -0.641 -0.119 RESID 27 (E): -1.565 -1.038 ----- 0.230 -0.012 0.370 RESID 28 (K): -2.128 -0.253 ----- 0.309 0.193 -0.384 RESID 29 (A): -0.010 -0.130 ----- 0.240 -0.763 0.002 RESID 30 (F): 0.831 0.626 ----- -3.968 -1.070 0.211 RESID 31 (K): 5.390 0.548 ----- 0.728 0.102 0.643 RESID 32 (Q): 0.496 0.044 ----- -0.750 -0.076 -0.337 RESID 33 (Y): 1.377 0.015 ----- 0.627 0.512 0.139 RESID 34 (A): -0.158 -0.380 ----- 1.005 -1.078 1.248 RESID 35 (N): 0.288 -0.015 ----- 1.244 0.944 0.166 RESID 36 (D): 0.281 -0.043 ----- -0.056 -0.326 0.061 RESID 37 (N): 0.320 -0.055 ----- 0.305 0.419 -0.168 RESID 38 (G): 0.342 ----- ----- 0.742 ----- -0.101 RESID 39 (V): -0.468 -0.184 ----- -0.789 0.865 0.167 RESID 40 (D): 1.695 -0.237 ----- 0.345 -1.944 0.555 RESID 41 (G): -1.235 ----- ----- 0.135 ----- -0.385 RESID 42 (V): -2.863 -0.204 ----- 1.483 0.676 0.121 RESID 43 (W): 0.555 -0.315 ----- 1.858 -2.019 0.823 RESID 44 (T): 1.429 0.157 ----- -0.313 0.336 0.636 RESID 45 (Y): -3.042 0.428 ----- -0.083 0.021 0.116 RESID 46 (D): -0.484 0.014 ----- -0.074 1.113 -0.308 RESID 47 (D): -1.283 -0.210 ----- -0.148 1.549 0.502 RESID 48 (A): -1.833 0.061 ----- 0.428 -0.576 0.498 RESID 49 (T): -3.270 -0.062 ----- -0.067 1.210 -0.736 RESID 50 (K): 2.992 0.271 ----- -1.077 -0.605 -0.116 RESID 51 (T): -3.049 0.202 ----- 0.686 -0.226 0.070 RESID 52 (F): 6.111 0.333 ----- 1.498 0.591 1.006 RESID 53 (T): 1.220 0.813 ----- -0.766 0.452 0.714 RESID 54 (V): -4.231 0.660 ----- -1.051 -0.785 0.654 RESID 55 (T): 0.895 0.095 ----- 0.858 -0.155 0.677 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 53 Average Difference: 0.101 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 58 Average Difference: -0.066 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 54 Average Difference: -0.015 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 50 Average Difference: 0.062 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 54 Average Difference: -0.221 +/- 0.509 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.840 0.210 RESID 2 (Q): CA 55.600 55.600 55.558 0.042 RESID 2 (Q): CB 30.700 30.700 31.881 -1.181 RESID 2 (Q): H 8.410 8.410 7.923 0.487 RESID 3 (Y): N 124.000 124.000 122.089 1.911 RESID 3 (Y): HA 5.360 5.360 5.196 0.164 RESID 3 (Y): CA 57.100 57.100 56.395 0.705 RESID 3 (Y): CB 43.600 43.600 41.788 1.812 RESID 3 (Y): H 9.070 9.070 8.316 0.754 RESID 4 (K): N 122.500 122.500 120.329 2.171 RESID 4 (K): HA 5.220 5.220 4.907 0.313 RESID 4 (K): CA 55.000 55.000 54.472 0.528 RESID 4 (K): CB 36.000 36.000 35.938 0.062 RESID 4 (K): H 9.100 9.100 8.498 0.602 RESID 5 (L): N 126.400 126.400 123.984 2.416 RESID 5 (L): HA 4.970 4.970 5.605 -0.635 RESID 5 (L): CA 52.800 52.800 54.123 -1.323 RESID 5 (L): CB 42.600 42.600 45.293 -2.693 RESID 5 (L): H 8.620 8.620 8.689 -0.069 RESID 6 (V): N 127.000 127.000 127.583 -0.583 RESID 6 (V): HA 4.160 4.160 4.362 -0.202 RESID 6 (V): CA 62.300 62.300 61.801 0.499 RESID 6 (V): CB 32.700 32.700 33.875 -1.175 RESID 6 (V): H 9.190 9.190 8.705 0.485 RESID 7 (I): N 125.400 125.400 128.388 -2.988 RESID 7 (I): HA 4.090 4.090 4.395 -0.305 RESID 7 (I): CA 60.700 60.700 60.771 -0.071 RESID 7 (I): CB 39.000 39.000 38.877 0.123 RESID 7 (I): H 8.800 8.800 7.886 0.914 RESID 8 (N): N 128.900 128.900 126.751 2.149 RESID 8 (N): HA 5.280 5.280 5.000 0.280 RESID 8 (N): CA 50.800 50.800 52.202 -1.402 RESID 8 (N): CB 38.100 38.100 39.418 -1.318 RESID 8 (N): H 8.990 8.990 8.042 0.948 RESID 9 (G): N 110.200 110.200 108.078 2.122 RESID 9 (G): CA 44.700 44.700 44.111 0.589 RESID 9 (G): H 7.920 7.920 7.605 0.315 RESID 10 (K): N 120.700 120.700 118.849 1.851 RESID 10 (K): HA 4.060 4.060 4.280 -0.220 RESID 10 (K): CA 59.200 59.200 58.212 0.988 RESID 10 (K): CB 32.900 32.900 32.824 0.076 RESID 10 (K): H 9.520 9.520 8.550 0.970 RESID 11 (T): N 108.900 108.900 109.934 -1.034 RESID 11 (T): HA 4.360 4.360 4.351 0.009 RESID 11 (T): CA 62.000 62.000 61.475 0.525 RESID 11 (T): CB 69.800 69.800 69.293 0.507 RESID 11 (T): H 8.790 8.790 7.493 1.297 RESID 12 (L): N 125.700 125.700 123.452 2.248 RESID 12 (L): HA 4.440 4.440 4.438 0.002 RESID 12 (L): CA 55.000 55.000 55.049 -0.049 RESID 12 (L): CB 43.300 43.300 43.048 0.252 RESID 12 (L): H 7.580 7.580 7.832 -0.252 RESID 13 (K): N 123.500 123.500 125.654 -2.154 RESID 13 (K): HA 5.120 5.120 4.556 0.564 RESID 13 (K): CA 53.900 53.900 56.255 -2.355 RESID 13 (K): CB 34.800 34.800 33.397 1.403 RESID 13 (K): H 8.140 8.140 8.566 -0.426 RESID 14 (G): N 109.100 109.100 108.972 0.128 RESID 14 (G): CA 45.200 45.200 43.966 1.234 RESID 14 (G): H 8.340 8.340 8.032 0.308 RESID 15 (E): N 118.200 118.200 120.509 -2.309 RESID 15 (E): HA 5.600 5.600 4.820 0.780 RESID 15 (E): CA 54.500 54.500 55.362 -0.862 RESID 15 (E): CB 33.800 33.800 32.783 1.017 RESID 15 (E): H 8.390 8.390 8.488 -0.098 RESID 16 (T): N 115.600 115.600 119.681 -4.081 RESID 16 (T): HA 4.730 4.730 4.509 0.221 RESID 16 (T): CA 60.600 60.600 61.407 -0.807 RESID 16 (T): CB 69.500 69.500 68.656 0.844 RESID 16 (T): H 8.820 8.820 8.383 0.437 RESID 17 (T): N 111.800 111.800 117.426 -5.626 RESID 17 (T): HA 5.790 5.790 4.536 1.254 RESID 17 (T): CA 59.800 59.800 60.879 -1.079 RESID 17 (T): CB 73.100 73.100 71.314 1.786 RESID 17 (T): H 8.140 8.140 8.140 -0.000 RESID 18 (T): N 115.100 115.100 115.706 -0.606 RESID 18 (T): HA 4.640 4.640 4.579 0.061 RESID 18 (T): CA 61.900 61.900 61.065 0.835 RESID 18 (T): CB 70.000 70.000 69.794 0.206 RESID 18 (T): H 8.930 8.930 8.612 0.318 RESID 19 (K): N 124.300 124.300 119.470 4.830 RESID 19 (K): HA 5.330 5.330 4.967 0.363 RESID 19 (K): CA 55.000 55.000 55.382 -0.382 RESID 19 (K): CB 33.800 33.800 34.814 -1.014 RESID 19 (K): H 7.950 7.950 8.392 -0.442 RESID 20 (A): N 124.600 124.600 124.911 -0.311 RESID 20 (A): HA 4.780 4.780 4.715 0.065 RESID 20 (A): CA 50.900 50.900 51.589 -0.689 RESID 20 (A): CB 23.800 23.800 21.735 2.065 RESID 20 (A): H 9.110 9.110 8.337 0.773 RESID 21 (V): N 115.300 115.300 119.707 -4.407 RESID 21 (V): HA 4.110 4.110 3.847 0.263 RESID 21 (V): CA 63.300 63.300 64.555 -1.255 RESID 21 (V): CB 32.200 32.200 32.061 0.139 RESID 21 (V): H 8.480 8.480 8.597 -0.117 RESID 22 (D): N 115.200 115.200 115.936 -0.736 RESID 22 (D): HA 4.710 4.710 4.942 -0.232 RESID 22 (D): CA 52.400 52.400 53.139 -0.739 RESID 22 (D): CB 42.200 42.200 42.622 -0.422 RESID 22 (D): H 7.310 7.310 7.613 -0.303 RESID 23 (A): N 121.000 121.000 124.827 -3.827 RESID 23 (A): HA 3.340 3.340 3.318 0.022 RESID 23 (A): CA 54.900 54.900 54.974 -0.074 RESID 23 (A): CB 17.500 17.500 18.602 -1.102 RESID 23 (A): H 8.370 8.370 8.698 -0.328 RESID 24 (E): N 118.900 118.900 117.804 1.096 RESID 24 (E): HA 3.860 3.860 3.838 0.022 RESID 24 (E): CA 59.700 59.700 59.977 -0.277 RESID 24 (E): CB 29.100 29.100 28.879 0.221 RESID 24 (E): H 8.410 8.410 8.880 -0.470 RESID 25 (T): N 117.400 117.400 114.487 2.913 RESID 25 (T): HA 3.670 3.670 3.954 -0.284 RESID 25 (T): CA 66.800 66.800 65.508 1.292 RESID 25 (T): CB 68.000 68.000 68.413 -0.413 RESID 25 (T): H 8.380 8.380 8.107 0.273 RESID 26 (A): N 125.100 125.100 123.314 1.786 RESID 26 (A): HA 3.190 3.190 3.873 -0.683 RESID 26 (A): CA 55.000 55.000 54.775 0.225 RESID 26 (A): CB 17.300 17.300 17.617 -0.317 RESID 26 (A): H 7.220 7.220 7.778 -0.558 RESID 27 (E): N 117.400 117.400 118.724 -1.324 RESID 27 (E): HA 2.590 2.590 3.498 -0.908 RESID 27 (E): CA 59.700 59.700 59.283 0.417 RESID 27 (E): CB 29.200 29.200 29.160 0.040 RESID 27 (E): H 8.370 8.370 7.934 0.436 RESID 28 (K): N 116.300 116.300 118.542 -2.242 RESID 28 (K): HA 3.670 3.670 4.016 -0.346 RESID 28 (K): CA 59.600 59.600 58.807 0.793 RESID 28 (K): CB 32.200 32.200 32.474 -0.274 RESID 28 (K): H 7.170 7.170 7.330 -0.160 RESID 29 (A): N 122.000 122.000 121.886 0.114 RESID 29 (A): HA 4.090 4.090 4.070 0.020 RESID 29 (A): CA 54.700 54.700 54.721 -0.021 RESID 29 (A): CB 17.500 17.500 18.501 -1.001 RESID 29 (A): H 7.200 7.200 7.305 -0.105 RESID 30 (F): N 119.600 119.600 117.013 2.587 RESID 30 (F): HA 4.780 4.780 4.123 0.657 RESID 30 (F): CA 56.600 56.600 59.965 -3.365 RESID 30 (F): CB 37.400 37.400 38.165 -0.765 RESID 30 (F): H 8.610 8.610 8.664 -0.054 RESID 31 (K): N 122.800 122.800 117.585 5.215 RESID 31 (K): HA 4.090 4.090 3.697 0.393 RESID 31 (K): CA 59.700 59.700 58.987 0.713 RESID 31 (K): CB 31.600 31.600 31.761 -0.161 RESID 31 (K): H 9.030 9.030 7.809 1.221 RESID 32 (Q): N 119.600 119.600 118.277 1.323 RESID 32 (Q): HA 4.030 4.030 4.115 -0.085 RESID 32 (Q): CA 58.700 58.700 58.435 0.265 RESID 32 (Q): CB 28.100 28.100 28.842 -0.742 RESID 32 (Q): H 7.510 7.510 7.512 -0.002 RESID 33 (Y): N 120.400 120.400 121.342 -0.942 RESID 33 (Y): HA 4.250 4.250 4.245 0.005 RESID 33 (Y): CA 61.800 61.800 60.996 0.804 RESID 33 (Y): CB 38.700 38.700 38.621 0.079 RESID 33 (Y): H 8.080 8.080 7.698 0.382 RESID 34 (A): N 122.300 122.300 121.105 1.195 RESID 34 (A): HA 3.780 3.780 3.950 -0.170 RESID 34 (A): CA 56.100 56.100 55.590 0.510 RESID 34 (A): CB 17.700 17.700 18.515 -0.815 RESID 34 (A): H 9.210 9.210 7.990 1.220 RESID 35 (N): N 117.700 117.700 116.566 1.134 RESID 35 (N): HA 4.460 4.460 4.477 -0.017 RESID 35 (N): CA 57.000 57.000 55.814 1.186 RESID 35 (N): CB 39.000 39.000 38.250 0.750 RESID 35 (N): H 8.390 8.390 8.000 0.390 RESID 36 (D): N 121.100 121.100 119.851 1.249 RESID 36 (D): HA 4.360 4.360 4.556 -0.196 RESID 36 (D): CA 56.700 56.700 56.222 0.478 RESID 36 (D): CB 40.000 40.000 40.837 -0.837 RESID 36 (D): H 8.830 8.830 7.816 1.014 RESID 37 (N): N 115.200 115.200 116.218 -1.018 RESID 37 (N): HA 4.610 4.610 4.763 -0.153 RESID 37 (N): CA 53.700 53.700 52.673 1.027 RESID 37 (N): CB 40.000 40.000 38.845 1.155 RESID 37 (N): H 7.390 7.390 7.596 -0.206 RESID 38 (G): N 108.200 108.200 108.350 -0.150 RESID 38 (G): CA 46.400 46.400 46.196 0.204 RESID 38 (G): H 7.800 7.800 7.600 0.200 RESID 39 (V): N 120.800 120.800 119.953 0.847 RESID 39 (V): HA 4.140 4.140 4.459 -0.319 RESID 39 (V): CA 61.700 61.700 61.501 0.199 RESID 39 (V): CB 33.300 33.300 33.187 0.113 RESID 39 (V): H 8.120 8.120 7.984 0.136 RESID 40 (D): N 128.000 128.000 126.861 1.139 RESID 40 (D): HA 4.890 4.890 5.009 -0.119 RESID 40 (D): CA 52.800 52.800 53.080 -0.280 RESID 40 (D): CB 43.100 43.100 44.759 -1.659 RESID 40 (D): H 8.770 8.770 8.680 0.090 RESID 41 (G): N 107.100 107.100 110.154 -3.054 RESID 41 (G): CA 45.400 45.400 45.124 0.276 RESID 41 (G): H 7.910 7.910 8.499 -0.589 RESID 42 (V): N 120.300 120.300 124.179 -3.879 RESID 42 (V): HA 4.380 4.380 4.362 0.018 RESID 42 (V): CA 62.100 62.100 62.008 0.092 RESID 42 (V): CB 33.400 33.400 32.840 0.560 RESID 42 (V): H 8.250 8.250 8.339 -0.089 RESID 43 (W): N 130.700 130.700 127.939 2.761 RESID 43 (W): HA 5.360 5.360 5.353 0.007 RESID 43 (W): CA 57.600 57.600 56.002 1.598 RESID 43 (W): CB 30.200 30.200 31.718 -1.518 RESID 43 (W): H 9.360 9.360 8.744 0.616 RESID 44 (T): N 114.500 114.500 115.709 -1.209 RESID 44 (T): HA 4.830 4.830 4.741 0.089 RESID 44 (T): CA 60.300 60.300 60.066 0.234 RESID 44 (T): CB 72.100 72.100 71.017 1.083 RESID 44 (T): H 9.400 9.400 8.791 0.609 RESID 45 (Y): N 120.100 120.100 118.358 1.742 RESID 45 (Y): HA 4.970 4.970 5.001 -0.031 RESID 45 (Y): CA 57.000 57.000 56.294 0.706 RESID 45 (Y): CB 41.600 41.600 41.147 0.453 RESID 45 (Y): H 8.580 8.580 8.083 0.497 RESID 46 (D): N 128.300 128.300 125.463 2.837 RESID 46 (D): HA 4.580 4.580 4.463 0.117 RESID 46 (D): CA 51.900 51.900 51.653 0.247 RESID 46 (D): CB 43.100 43.100 41.524 1.576 RESID 46 (D): H 7.580 7.580 8.619 -1.039 RESID 47 (D): N 124.800 124.800 125.917 -1.117 RESID 47 (D): HA 4.110 4.110 4.551 -0.441 RESID 47 (D): CA 56.500 56.500 56.934 -0.434 RESID 47 (D): CB 42.100 42.100 40.683 1.417 RESID 47 (D): H 8.590 8.590 8.100 0.490 RESID 48 (A): N 119.700 119.700 123.761 -4.061 RESID 48 (A): HA 4.090 4.090 4.138 -0.049 RESID 48 (A): CA 55.000 55.000 54.945 0.055 RESID 48 (A): CB 18.300 18.300 18.530 -0.230 RESID 48 (A): H 8.340 8.340 8.261 0.079 RESID 49 (T): N 103.200 103.200 111.199 -7.999 RESID 49 (T): HA 4.390 4.390 4.423 -0.033 RESID 49 (T): CA 60.200 60.200 60.253 -0.053 RESID 49 (T): CB 70.000 70.000 68.305 1.696 RESID 49 (T): H 7.000 7.000 7.885 -0.885 RESID 50 (K): N 123.100 123.100 121.796 1.304 RESID 50 (K): HA 4.190 4.190 4.171 0.019 RESID 50 (K): CA 56.600 56.600 57.821 -1.221 RESID 50 (K): CB 28.600 28.600 30.636 -2.036 RESID 50 (K): H 7.860 7.860 7.619 0.241 RESID 51 (T): N 111.200 111.200 115.658 -4.458 RESID 51 (T): HA 5.490 5.490 4.873 0.617 RESID 51 (T): CA 62.300 62.300 61.937 0.363 RESID 51 (T): CB 72.100 72.100 71.882 0.217 RESID 51 (T): H 7.390 7.390 7.837 -0.447 RESID 52 (F): N 131.000 131.000 126.250 4.750 RESID 52 (F): HA 5.630 5.630 5.325 0.305 RESID 52 (F): CA 57.300 57.300 56.790 0.510 RESID 52 (F): CB 42.600 42.600 43.344 -0.744 RESID 52 (F): H 10.390 10.390 9.615 0.775 RESID 53 (T): N 117.400 117.400 120.496 -3.096 RESID 53 (T): HA 5.270 5.270 4.673 0.597 RESID 53 (T): CA 61.200 61.200 61.425 -0.225 RESID 53 (T): CB 71.000 71.000 70.048 0.952 RESID 53 (T): H 9.180 9.180 9.106 0.074 RESID 54 (V): N 123.000 123.000 127.475 -4.475 RESID 54 (V): HA 4.460 4.460 4.345 0.115 RESID 54 (V): CA 58.100 58.100 58.798 -0.698 RESID 54 (V): CB 32.300 32.300 32.718 -0.418 RESID 54 (V): H 8.280 8.280 8.112 0.168 RESID 55 (T): N 123.900 123.900 124.481 -0.581 RESID 55 (T): HA 4.700 4.700 4.570 0.130 RESID 55 (T): CA 61.200 61.200 61.194 0.006 RESID 55 (T): CB 70.700 70.700 70.410 0.289 RESID 55 (T): H 8.320 8.320 8.664 -0.344 N HA C CA CB H RESID 3 (Y): 1.911 0.164 ----- 0.705 1.812 0.754 RESID 4 (K): 2.171 0.313 ----- 0.528 0.062 0.602 RESID 5 (L): 2.416 -0.635 ----- -1.323 -2.693 -0.069 RESID 6 (V): -0.583 -0.202 ----- 0.499 -1.175 0.485 RESID 7 (I): -2.988 -0.305 ----- -0.071 0.123 0.914 RESID 8 (N): 2.149 0.280 ----- -1.402 -1.318 0.948 RESID 9 (G): 2.122 ----- ----- 0.589 ----- 0.315 RESID 10 (K): 1.851 -0.220 ----- 0.988 0.076 0.970 RESID 11 (T): -1.034 0.009 ----- 0.525 0.507 1.297 RESID 12 (L): 2.248 0.002 ----- -0.049 0.252 -0.252 RESID 13 (K): -2.154 0.564 ----- -2.355 1.403 -0.426 RESID 14 (G): 0.128 ----- ----- 1.234 ----- 0.308 RESID 15 (E): -2.309 0.780 ----- -0.862 1.017 -0.098 RESID 16 (T): -4.081 0.221 ----- -0.807 0.844 0.437 RESID 17 (T): -5.626 1.254 ----- -1.079 1.786 -0.000 RESID 18 (T): -0.606 0.061 ----- 0.835 0.206 0.318 RESID 19 (K): 4.830 0.363 ----- -0.382 -1.014 -0.442 RESID 20 (A): -0.311 0.065 ----- -0.689 2.065 0.773 RESID 21 (V): -4.407 0.263 ----- -1.255 0.139 -0.117 RESID 22 (D): -0.736 -0.232 ----- -0.739 -0.422 -0.303 RESID 23 (A): -3.827 0.022 ----- -0.074 -1.102 -0.328 RESID 24 (E): 1.096 0.022 ----- -0.277 0.221 -0.470 RESID 25 (T): 2.913 -0.284 ----- 1.292 -0.413 0.273 RESID 26 (A): 1.786 -0.683 ----- 0.225 -0.317 -0.558 RESID 27 (E): -1.324 -0.908 ----- 0.417 0.040 0.436 RESID 28 (K): -2.242 -0.346 ----- 0.793 -0.274 -0.160 RESID 29 (A): 0.114 0.020 ----- -0.021 -1.001 -0.105 RESID 30 (F): 2.587 0.657 ----- -3.365 -0.765 -0.054 RESID 31 (K): 5.215 0.393 ----- 0.713 -0.161 1.221 RESID 32 (Q): 1.323 -0.085 ----- 0.265 -0.742 -0.002 RESID 33 (Y): -0.942 0.005 ----- 0.804 0.079 0.382 RESID 34 (A): 1.195 -0.170 ----- 0.510 -0.815 1.220 RESID 35 (N): 1.134 -0.017 ----- 1.186 0.750 0.390 RESID 36 (D): 1.249 -0.196 ----- 0.478 -0.837 1.014 RESID 37 (N): -1.018 -0.153 ----- 1.027 1.155 -0.206 RESID 38 (G): -0.150 ----- ----- 0.204 ----- 0.200 RESID 39 (V): 0.847 -0.319 ----- 0.199 0.113 0.136 RESID 40 (D): 1.139 -0.119 ----- -0.280 -1.659 0.090 RESID 41 (G): -3.054 ----- ----- 0.276 ----- -0.589 RESID 42 (V): -3.879 0.018 ----- 0.092 0.560 -0.089 RESID 43 (W): 2.761 0.007 ----- 1.598 -1.518 0.616 RESID 44 (T): -1.209 0.089 ----- 0.234 1.083 0.609 RESID 45 (Y): 1.742 -0.031 ----- 0.706 0.453 0.497 RESID 46 (D): 2.837 0.117 ----- 0.247 1.576 -1.039 RESID 47 (D): -1.117 -0.441 ----- -0.434 1.417 0.490 RESID 48 (A): -4.061 -0.049 ----- 0.055 -0.230 0.079 RESID 49 (T): -7.999 -0.033 ----- -0.053 1.696 -0.885 RESID 50 (K): 1.304 0.019 ----- -1.221 -2.036 0.241 RESID 51 (T): -4.458 0.617 ----- 0.363 0.217 -0.447 RESID 52 (F): 4.750 0.305 ----- 0.510 -0.744 0.775 RESID 53 (T): -3.096 0.597 ----- -0.225 0.952 0.074 RESID 54 (V): -4.475 0.115 ----- -0.698 -0.418 0.168 RESID 55 (T): -0.581 0.130 ----- 0.006 0.289 -0.344 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 53 Average Difference: 0.273 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 58 Average Difference: -0.045 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 54 Average Difference: -0.009 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 50 Average Difference: -0.001 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 54 Average Difference: -0.195 +/- 0.535 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.098 0.952 RESID 2 (Q): CA 55.600 55.600 56.737 -1.137 RESID 2 (Q): CB 30.700 30.700 28.169 2.531 RESID 2 (Q): H 8.410 8.410 8.274 0.136 RESID 3 (Y): N 124.000 124.000 124.482 -0.482 RESID 3 (Y): HA 5.360 5.360 5.386 -0.026 RESID 3 (Y): CA 57.100 57.100 56.801 0.299 RESID 3 (Y): CB 43.600 43.600 42.208 1.392 RESID 3 (Y): H 9.070 9.070 8.634 0.436 RESID 4 (K): N 122.500 122.500 118.767 3.733 RESID 4 (K): HA 5.220 5.220 5.573 -0.353 RESID 4 (K): CA 55.000 55.000 54.753 0.247 RESID 4 (K): CB 36.000 36.000 37.418 -1.418 RESID 4 (K): H 9.100 9.100 8.684 0.416 RESID 5 (L): N 126.400 126.400 122.920 3.480 RESID 5 (L): HA 4.970 4.970 4.766 0.204 RESID 5 (L): CA 52.800 52.800 53.755 -0.955 RESID 5 (L): CB 42.600 42.600 46.232 -3.632 RESID 5 (L): H 8.620 8.620 8.670 -0.050 RESID 6 (V): N 127.000 127.000 126.272 0.728 RESID 6 (V): HA 4.160 4.160 4.367 -0.207 RESID 6 (V): CA 62.300 62.300 60.867 1.433 RESID 6 (V): CB 32.700 32.700 32.717 -0.017 RESID 6 (V): H 9.190 9.190 7.947 1.243 RESID 7 (I): N 125.400 125.400 128.836 -3.436 RESID 7 (I): HA 4.090 4.090 4.530 -0.440 RESID 7 (I): CA 60.700 60.700 60.592 0.108 RESID 7 (I): CB 39.000 39.000 39.065 -0.065 RESID 7 (I): H 8.800 8.800 8.608 0.192 RESID 8 (N): N 128.900 128.900 125.670 3.230 RESID 8 (N): HA 5.280 5.280 4.983 0.297 RESID 8 (N): CA 50.800 50.800 52.401 -1.601 RESID 8 (N): CB 38.100 38.100 39.262 -1.162 RESID 8 (N): H 8.990 8.990 8.246 0.744 RESID 9 (G): N 110.200 110.200 108.180 2.020 RESID 9 (G): CA 44.700 44.700 44.347 0.353 RESID 9 (G): H 7.920 7.920 8.469 -0.549 RESID 10 (K): N 120.700 120.700 120.830 -0.130 RESID 10 (K): HA 4.060 4.060 4.140 -0.080 RESID 10 (K): CA 59.200 59.200 58.465 0.735 RESID 10 (K): CB 32.900 32.900 32.493 0.407 RESID 10 (K): H 9.520 9.520 8.841 0.679 RESID 11 (T): N 108.900 108.900 109.742 -0.842 RESID 11 (T): HA 4.360 4.360 4.392 -0.032 RESID 11 (T): CA 62.000 62.000 62.032 -0.032 RESID 11 (T): CB 69.800 69.800 70.311 -0.511 RESID 11 (T): H 8.790 8.790 7.794 0.996 RESID 12 (L): N 125.700 125.700 123.646 2.054 RESID 12 (L): HA 4.440 4.440 4.552 -0.112 RESID 12 (L): CA 55.000 55.000 54.703 0.297 RESID 12 (L): CB 43.300 43.300 43.785 -0.485 RESID 12 (L): H 7.580 7.580 8.222 -0.642 RESID 13 (K): N 123.500 123.500 123.758 -0.258 RESID 13 (K): HA 5.120 5.120 4.977 0.143 RESID 13 (K): CA 53.900 53.900 55.804 -1.904 RESID 13 (K): CB 34.800 34.800 33.999 0.801 RESID 13 (K): H 8.140 8.140 8.548 -0.408 RESID 14 (G): N 109.100 109.100 111.275 -2.175 RESID 14 (G): CA 45.200 45.200 44.739 0.461 RESID 14 (G): H 8.340 8.340 7.932 0.408 RESID 15 (E): N 118.200 118.200 118.156 0.044 RESID 15 (E): HA 5.600 5.600 5.578 0.022 RESID 15 (E): CA 54.500 54.500 54.807 -0.307 RESID 15 (E): CB 33.800 33.800 33.897 -0.097 RESID 15 (E): H 8.390 8.390 8.413 -0.023 RESID 16 (T): N 115.600 115.600 113.619 1.981 RESID 16 (T): HA 4.730 4.730 4.616 0.114 RESID 16 (T): CA 60.600 60.600 60.849 -0.249 RESID 16 (T): CB 69.500 69.500 70.596 -1.096 RESID 16 (T): H 8.820 8.820 8.333 0.487 RESID 17 (T): N 111.800 111.800 114.679 -2.879 RESID 17 (T): HA 5.790 5.790 5.550 0.240 RESID 17 (T): CA 59.800 59.800 60.031 -0.231 RESID 17 (T): CB 73.100 73.100 71.958 1.142 RESID 17 (T): H 8.140 8.140 8.234 -0.094 RESID 18 (T): N 115.100 115.100 114.983 0.117 RESID 18 (T): HA 4.640 4.640 4.517 0.123 RESID 18 (T): CA 61.900 61.900 61.256 0.644 RESID 18 (T): CB 70.000 70.000 70.000 -0.000 RESID 18 (T): H 8.930 8.930 8.364 0.566 RESID 19 (K): N 124.300 124.300 125.643 -1.343 RESID 19 (K): HA 5.330 5.330 4.715 0.615 RESID 19 (K): CA 55.000 55.000 55.466 -0.466 RESID 19 (K): CB 33.800 33.800 33.972 -0.172 RESID 19 (K): H 7.950 7.950 8.357 -0.407 RESID 20 (A): N 124.600 124.600 126.129 -1.529 RESID 20 (A): HA 4.780 4.780 4.587 0.193 RESID 20 (A): CA 50.900 50.900 51.248 -0.348 RESID 20 (A): CB 23.800 23.800 21.896 1.904 RESID 20 (A): H 9.110 9.110 8.283 0.827 RESID 21 (V): N 115.300 115.300 118.895 -3.595 RESID 21 (V): HA 4.110 4.110 3.863 0.247 RESID 21 (V): CA 63.300 63.300 65.192 -1.892 RESID 21 (V): CB 32.200 32.200 31.634 0.566 RESID 21 (V): H 8.480 8.480 8.510 -0.030 RESID 22 (D): N 115.200 115.200 112.948 2.252 RESID 22 (D): HA 4.710 4.710 4.927 -0.217 RESID 22 (D): CA 52.400 52.400 52.693 -0.293 RESID 22 (D): CB 42.200 42.200 42.023 0.177 RESID 22 (D): H 7.310 7.310 7.645 -0.335 RESID 23 (A): N 121.000 121.000 122.387 -1.387 RESID 23 (A): HA 3.340 3.340 3.686 -0.346 RESID 23 (A): CA 54.900 54.900 55.529 -0.629 RESID 23 (A): CB 17.500 17.500 18.587 -1.087 RESID 23 (A): H 8.370 8.370 8.801 -0.431 RESID 24 (E): N 118.900 118.900 119.243 -0.343 RESID 24 (E): HA 3.860 3.860 3.919 -0.059 RESID 24 (E): CA 59.700 59.700 59.077 0.623 RESID 24 (E): CB 29.100 29.100 28.850 0.250 RESID 24 (E): H 8.410 8.410 8.666 -0.256 RESID 25 (T): N 117.400 117.400 115.889 1.511 RESID 25 (T): HA 3.670 3.670 4.028 -0.358 RESID 25 (T): CA 66.800 66.800 66.145 0.655 RESID 25 (T): CB 68.000 68.000 68.639 -0.639 RESID 25 (T): H 8.380 8.380 8.184 0.196 RESID 26 (A): N 125.100 125.100 124.067 1.033 RESID 26 (A): HA 3.190 3.190 3.777 -0.587 RESID 26 (A): CA 55.000 55.000 54.792 0.208 RESID 26 (A): CB 17.300 17.300 17.682 -0.382 RESID 26 (A): H 7.220 7.220 7.700 -0.480 RESID 27 (E): N 117.400 117.400 117.133 0.267 RESID 27 (E): HA 2.590 2.590 3.659 -1.069 RESID 27 (E): CA 59.700 59.700 59.226 0.474 RESID 27 (E): CB 29.200 29.200 29.391 -0.191 RESID 27 (E): H 8.370 8.370 8.468 -0.098 RESID 28 (K): N 116.300 116.300 119.378 -3.078 RESID 28 (K): HA 3.670 3.670 4.021 -0.351 RESID 28 (K): CA 59.600 59.600 58.834 0.766 RESID 28 (K): CB 32.200 32.200 32.434 -0.234 RESID 28 (K): H 7.170 7.170 7.456 -0.286 RESID 29 (A): N 122.000 122.000 122.862 -0.862 RESID 29 (A): HA 4.090 4.090 4.080 0.010 RESID 29 (A): CA 54.700 54.700 54.746 -0.046 RESID 29 (A): CB 17.500 17.500 18.341 -0.841 RESID 29 (A): H 7.200 7.200 7.324 -0.124 RESID 30 (F): N 119.600 119.600 117.890 1.710 RESID 30 (F): HA 4.780 4.780 4.103 0.677 RESID 30 (F): CA 56.600 56.600 61.051 -4.451 RESID 30 (F): CB 37.400 37.400 38.349 -0.949 RESID 30 (F): H 8.610 8.610 8.577 0.033 RESID 31 (K): N 122.800 122.800 117.188 5.612 RESID 31 (K): HA 4.090 4.090 3.769 0.321 RESID 31 (K): CA 59.700 59.700 59.289 0.411 RESID 31 (K): CB 31.600 31.600 31.477 0.123 RESID 31 (K): H 9.030 9.030 7.544 1.486 RESID 32 (Q): N 119.600 119.600 119.496 0.104 RESID 32 (Q): HA 4.030 4.030 4.055 -0.025 RESID 32 (Q): CA 58.700 58.700 59.408 -0.708 RESID 32 (Q): CB 28.100 28.100 28.352 -0.252 RESID 32 (Q): H 7.510 7.510 7.717 -0.207 RESID 33 (Y): N 120.400 120.400 120.563 -0.163 RESID 33 (Y): HA 4.250 4.250 4.088 0.162 RESID 33 (Y): CA 61.800 61.800 61.217 0.583 RESID 33 (Y): CB 38.700 38.700 38.449 0.251 RESID 33 (Y): H 8.080 8.080 7.787 0.293 RESID 34 (A): N 122.300 122.300 121.141 1.159 RESID 34 (A): HA 3.780 3.780 4.096 -0.316 RESID 34 (A): CA 56.100 56.100 54.491 1.609 RESID 34 (A): CB 17.700 17.700 18.965 -1.264 RESID 34 (A): H 9.210 9.210 7.940 1.270 RESID 35 (N): N 117.700 117.700 118.920 -1.220 RESID 35 (N): HA 4.460 4.460 4.432 0.028 RESID 35 (N): CA 57.000 57.000 56.112 0.888 RESID 35 (N): CB 39.000 39.000 37.926 1.074 RESID 35 (N): H 8.390 8.390 8.591 -0.201 RESID 36 (D): N 121.100 121.100 119.976 1.124 RESID 36 (D): HA 4.360 4.360 4.480 -0.120 RESID 36 (D): CA 56.700 56.700 56.609 0.090 RESID 36 (D): CB 40.000 40.000 40.535 -0.535 RESID 36 (D): H 8.830 8.830 8.539 0.291 RESID 37 (N): N 115.200 115.200 115.490 -0.290 RESID 37 (N): HA 4.610 4.610 4.706 -0.096 RESID 37 (N): CA 53.700 53.700 52.211 1.489 RESID 37 (N): CB 40.000 40.000 39.184 0.816 RESID 37 (N): H 7.390 7.390 7.662 -0.272 RESID 38 (G): N 108.200 108.200 110.247 -2.047 RESID 38 (G): CA 46.400 46.400 45.125 1.275 RESID 38 (G): H 7.800 7.800 8.073 -0.273 RESID 39 (V): N 120.800 120.800 119.808 0.992 RESID 39 (V): HA 4.140 4.140 3.807 0.333 RESID 39 (V): CA 61.700 61.700 63.012 -1.312 RESID 39 (V): CB 33.300 33.300 32.298 1.002 RESID 39 (V): H 8.120 8.120 8.281 -0.161 RESID 40 (D): N 128.000 128.000 125.033 2.967 RESID 40 (D): HA 4.890 4.890 4.871 0.019 RESID 40 (D): CA 52.800 52.800 53.731 -0.931 RESID 40 (D): CB 43.100 43.100 43.636 -0.536 RESID 40 (D): H 8.770 8.770 8.217 0.553 RESID 41 (G): N 107.100 107.100 108.901 -1.801 RESID 41 (G): CA 45.400 45.400 45.560 -0.160 RESID 41 (G): H 7.910 7.910 8.318 -0.408 RESID 42 (V): N 120.300 120.300 122.882 -2.582 RESID 42 (V): HA 4.380 4.380 4.418 -0.038 RESID 42 (V): CA 62.100 62.100 61.798 0.302 RESID 42 (V): CB 33.400 33.400 32.895 0.505 RESID 42 (V): H 8.250 8.250 8.053 0.197 RESID 43 (W): N 130.700 130.700 127.718 2.982 RESID 43 (W): HA 5.360 5.360 5.716 -0.356 RESID 43 (W): CA 57.600 57.600 56.030 1.570 RESID 43 (W): CB 30.200 30.200 32.518 -2.318 RESID 43 (W): H 9.360 9.360 8.638 0.722 RESID 44 (T): N 114.500 114.500 118.166 -3.666 RESID 44 (T): HA 4.830 4.830 4.724 0.106 RESID 44 (T): CA 60.300 60.300 61.398 -1.098 RESID 44 (T): CB 72.100 72.100 70.734 1.366 RESID 44 (T): H 9.400 9.400 8.927 0.473 RESID 45 (Y): N 120.100 120.100 128.200 -8.100 RESID 45 (Y): HA 4.970 4.970 4.522 0.448 RESID 45 (Y): CA 57.000 57.000 56.082 0.918 RESID 45 (Y): CB 41.600 41.600 40.358 1.242 RESID 45 (Y): H 8.580 8.580 8.802 -0.222 RESID 46 (D): N 128.300 128.300 128.372 -0.072 RESID 46 (D): HA 4.580 4.580 4.466 0.114 RESID 46 (D): CA 51.900 51.900 52.436 -0.536 RESID 46 (D): CB 43.100 43.100 42.216 0.884 RESID 46 (D): H 7.580 7.580 7.861 -0.281 RESID 47 (D): N 124.800 124.800 125.570 -0.770 RESID 47 (D): HA 4.110 4.110 4.261 -0.151 RESID 47 (D): CA 56.500 56.500 56.870 -0.370 RESID 47 (D): CB 42.100 42.100 40.346 1.754 RESID 47 (D): H 8.590 8.590 8.117 0.473 RESID 48 (A): N 119.700 119.700 122.559 -2.859 RESID 48 (A): HA 4.090 4.090 4.058 0.032 RESID 48 (A): CA 55.000 55.000 54.352 0.647 RESID 48 (A): CB 18.300 18.300 18.745 -0.445 RESID 48 (A): H 8.340 8.340 8.228 0.112 RESID 49 (T): N 103.200 103.200 106.772 -3.572 RESID 49 (T): HA 4.390 4.390 4.441 -0.051 RESID 49 (T): CA 60.200 60.200 60.499 -0.299 RESID 49 (T): CB 70.000 70.000 69.437 0.563 RESID 49 (T): H 7.000 7.000 7.709 -0.709 RESID 50 (K): N 123.100 123.100 119.021 4.079 RESID 50 (K): HA 4.190 4.190 4.085 0.105 RESID 50 (K): CA 56.600 56.600 57.569 -0.969 RESID 50 (K): CB 28.600 28.600 29.687 -1.087 RESID 50 (K): H 7.860 7.860 7.957 -0.097 RESID 51 (T): N 111.200 111.200 113.416 -2.216 RESID 51 (T): HA 5.490 5.490 4.931 0.559 RESID 51 (T): CA 62.300 62.300 61.445 0.855 RESID 51 (T): CB 72.100 72.100 71.426 0.674 RESID 51 (T): H 7.390 7.390 7.433 -0.043 RESID 52 (F): N 131.000 131.000 126.845 4.155 RESID 52 (F): HA 5.630 5.630 5.843 -0.213 RESID 52 (F): CA 57.300 57.300 55.660 1.640 RESID 52 (F): CB 42.600 42.600 42.717 -0.117 RESID 52 (F): H 10.390 10.390 8.710 1.680 RESID 53 (T): N 117.400 117.400 116.498 0.902 RESID 53 (T): HA 5.270 5.270 4.458 0.812 RESID 53 (T): CA 61.200 61.200 61.924 -0.724 RESID 53 (T): CB 71.000 71.000 70.634 0.366 RESID 53 (T): H 9.180 9.180 8.845 0.335 RESID 54 (V): N 123.000 123.000 128.302 -5.302 RESID 54 (V): HA 4.460 4.460 3.844 0.616 RESID 54 (V): CA 58.100 58.100 59.001 -0.901 RESID 54 (V): CB 32.300 32.300 33.654 -1.353 RESID 54 (V): H 8.280 8.280 8.172 0.108 RESID 55 (T): N 123.900 123.900 124.166 -0.266 RESID 55 (T): HA 4.700 4.700 4.613 0.087 RESID 55 (T): CA 61.200 61.200 60.102 1.097 RESID 55 (T): CB 70.700 70.700 70.656 0.043 RESID 55 (T): H 8.320 8.320 8.099 0.221 N HA C CA CB H RESID 3 (Y): -0.482 -0.026 ----- 0.299 1.392 0.436 RESID 4 (K): 3.733 -0.353 ----- 0.247 -1.418 0.416 RESID 5 (L): 3.480 0.204 ----- -0.955 -3.632 -0.050 RESID 6 (V): 0.728 -0.207 ----- 1.433 -0.017 1.243 RESID 7 (I): -3.436 -0.440 ----- 0.108 -0.065 0.192 RESID 8 (N): 3.230 0.297 ----- -1.601 -1.162 0.744 RESID 9 (G): 2.020 ----- ----- 0.353 ----- -0.549 RESID 10 (K): -0.130 -0.080 ----- 0.735 0.407 0.679 RESID 11 (T): -0.842 -0.032 ----- -0.032 -0.511 0.996 RESID 12 (L): 2.054 -0.112 ----- 0.297 -0.485 -0.642 RESID 13 (K): -0.258 0.143 ----- -1.904 0.801 -0.408 RESID 14 (G): -2.175 ----- ----- 0.461 ----- 0.408 RESID 15 (E): 0.044 0.022 ----- -0.307 -0.097 -0.023 RESID 16 (T): 1.981 0.114 ----- -0.249 -1.096 0.487 RESID 17 (T): -2.879 0.240 ----- -0.231 1.142 -0.094 RESID 18 (T): 0.117 0.123 ----- 0.644 -0.000 0.566 RESID 19 (K): -1.343 0.615 ----- -0.466 -0.172 -0.407 RESID 20 (A): -1.529 0.193 ----- -0.348 1.904 0.827 RESID 21 (V): -3.595 0.247 ----- -1.892 0.566 -0.030 RESID 22 (D): 2.252 -0.217 ----- -0.293 0.177 -0.335 RESID 23 (A): -1.387 -0.346 ----- -0.629 -1.087 -0.431 RESID 24 (E): -0.343 -0.059 ----- 0.623 0.250 -0.256 RESID 25 (T): 1.511 -0.358 ----- 0.655 -0.639 0.196 RESID 26 (A): 1.033 -0.587 ----- 0.208 -0.382 -0.480 RESID 27 (E): 0.267 -1.069 ----- 0.474 -0.191 -0.098 RESID 28 (K): -3.078 -0.351 ----- 0.766 -0.234 -0.286 RESID 29 (A): -0.862 0.010 ----- -0.046 -0.841 -0.124 RESID 30 (F): 1.710 0.677 ----- -4.451 -0.949 0.033 RESID 31 (K): 5.612 0.321 ----- 0.411 0.123 1.486 RESID 32 (Q): 0.104 -0.025 ----- -0.708 -0.252 -0.207 RESID 33 (Y): -0.163 0.162 ----- 0.583 0.251 0.293 RESID 34 (A): 1.159 -0.316 ----- 1.609 -1.264 1.270 RESID 35 (N): -1.220 0.028 ----- 0.888 1.074 -0.201 RESID 36 (D): 1.124 -0.120 ----- 0.090 -0.535 0.291 RESID 37 (N): -0.290 -0.096 ----- 1.489 0.816 -0.272 RESID 38 (G): -2.047 ----- ----- 1.275 ----- -0.273 RESID 39 (V): 0.992 0.333 ----- -1.312 1.002 -0.161 RESID 40 (D): 2.967 0.019 ----- -0.931 -0.536 0.553 RESID 41 (G): -1.801 ----- ----- -0.160 ----- -0.408 RESID 42 (V): -2.582 -0.038 ----- 0.302 0.505 0.197 RESID 43 (W): 2.982 -0.356 ----- 1.570 -2.318 0.722 RESID 44 (T): -3.666 0.106 ----- -1.098 1.366 0.473 RESID 45 (Y): -8.100 0.448 ----- 0.918 1.242 -0.222 RESID 46 (D): -0.072 0.114 ----- -0.536 0.884 -0.281 RESID 47 (D): -0.770 -0.151 ----- -0.370 1.754 0.473 RESID 48 (A): -2.859 0.032 ----- 0.647 -0.445 0.112 RESID 49 (T): -3.572 -0.051 ----- -0.299 0.563 -0.709 RESID 50 (K): 4.079 0.105 ----- -0.969 -1.087 -0.097 RESID 51 (T): -2.216 0.559 ----- 0.855 0.674 -0.043 RESID 52 (F): 4.155 -0.213 ----- 1.640 -0.117 1.680 RESID 53 (T): 0.902 0.812 ----- -0.724 0.366 0.335 RESID 54 (V): -5.302 0.616 ----- -0.901 -1.353 0.108 RESID 55 (T): -0.266 0.087 ----- 1.097 0.043 0.221 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 53 Average Difference: 0.170 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 58 Average Difference: -0.032 +/- 0.356 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: 54 Average Difference: 0.035 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 50 Average Difference: 0.021 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 54 Average Difference: -0.157 +/- 0.536 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.398 0.652 RESID 2 (Q): CA 55.600 55.600 55.873 -0.273 RESID 2 (Q): CB 30.700 30.700 31.974 -1.274 RESID 2 (Q): H 8.410 8.410 7.853 0.557 RESID 3 (Y): N 124.000 124.000 122.689 1.311 RESID 3 (Y): HA 5.360 5.360 5.339 0.021 RESID 3 (Y): CA 57.100 57.100 56.572 0.528 RESID 3 (Y): CB 43.600 43.600 41.994 1.606 RESID 3 (Y): H 9.070 9.070 8.874 0.196 RESID 4 (K): N 122.500 122.500 122.394 0.106 RESID 4 (K): HA 5.220 5.220 4.934 0.286 RESID 4 (K): CA 55.000 55.000 54.824 0.176 RESID 4 (K): CB 36.000 36.000 35.773 0.227 RESID 4 (K): H 9.100 9.100 8.869 0.231 RESID 5 (L): N 126.400 126.400 126.712 -0.312 RESID 5 (L): HA 4.970 4.970 5.102 -0.132 RESID 5 (L): CA 52.800 52.800 53.514 -0.714 RESID 5 (L): CB 42.600 42.600 46.555 -3.955 RESID 5 (L): H 8.620 8.620 8.343 0.277 RESID 6 (V): N 127.000 127.000 125.093 1.907 RESID 6 (V): HA 4.160 4.160 4.336 -0.176 RESID 6 (V): CA 62.300 62.300 61.669 0.631 RESID 6 (V): CB 32.700 32.700 33.890 -1.190 RESID 6 (V): H 9.190 9.190 7.992 1.198 RESID 7 (I): N 125.400 125.400 128.690 -3.290 RESID 7 (I): HA 4.090 4.090 4.189 -0.099 RESID 7 (I): CA 60.700 60.700 60.852 -0.152 RESID 7 (I): CB 39.000 39.000 38.431 0.569 RESID 7 (I): H 8.800 8.800 8.661 0.139 RESID 8 (N): N 128.900 128.900 127.472 1.428 RESID 8 (N): HA 5.280 5.280 5.001 0.279 RESID 8 (N): CA 50.800 50.800 52.295 -1.495 RESID 8 (N): CB 38.100 38.100 38.874 -0.774 RESID 8 (N): H 8.990 8.990 8.000 0.990 RESID 9 (G): N 110.200 110.200 107.172 3.028 RESID 9 (G): CA 44.700 44.700 44.394 0.306 RESID 9 (G): H 7.920 7.920 8.283 -0.363 RESID 10 (K): N 120.700 120.700 123.396 -2.696 RESID 10 (K): HA 4.060 4.060 4.031 0.029 RESID 10 (K): CA 59.200 59.200 58.939 0.261 RESID 10 (K): CB 32.900 32.900 32.562 0.338 RESID 10 (K): H 9.520 9.520 8.688 0.832 RESID 11 (T): N 108.900 108.900 106.595 2.305 RESID 11 (T): HA 4.360 4.360 4.338 0.022 RESID 11 (T): CA 62.000 62.000 61.706 0.294 RESID 11 (T): CB 69.800 69.800 69.897 -0.097 RESID 11 (T): H 8.790 8.790 7.916 0.874 RESID 12 (L): N 125.700 125.700 123.649 2.051 RESID 12 (L): HA 4.440 4.440 4.546 -0.106 RESID 12 (L): CA 55.000 55.000 54.335 0.665 RESID 12 (L): CB 43.300 43.300 43.271 0.029 RESID 12 (L): H 7.580 7.580 7.812 -0.232 RESID 13 (K): N 123.500 123.500 125.716 -2.216 RESID 13 (K): HA 5.120 5.120 5.057 0.063 RESID 13 (K): CA 53.900 53.900 55.194 -1.294 RESID 13 (K): CB 34.800 34.800 35.411 -0.611 RESID 13 (K): H 8.140 8.140 8.492 -0.352 RESID 14 (G): N 109.100 109.100 111.295 -2.195 RESID 14 (G): CA 45.200 45.200 45.872 -0.672 RESID 14 (G): H 8.340 8.340 8.864 -0.524 RESID 15 (E): N 118.200 118.200 118.935 -0.735 RESID 15 (E): HA 5.600 5.600 4.732 0.868 RESID 15 (E): CA 54.500 54.500 55.769 -1.269 RESID 15 (E): CB 33.800 33.800 33.516 0.284 RESID 15 (E): H 8.390 8.390 8.513 -0.123 RESID 16 (T): N 115.600 115.600 115.556 0.044 RESID 16 (T): HA 4.730 4.730 4.700 0.030 RESID 16 (T): CA 60.600 60.600 61.539 -0.939 RESID 16 (T): CB 69.500 69.500 69.700 -0.200 RESID 16 (T): H 8.820 8.820 8.336 0.484 RESID 17 (T): N 111.800 111.800 114.866 -3.066 RESID 17 (T): HA 5.790 5.790 5.223 0.567 RESID 17 (T): CA 59.800 59.800 60.502 -0.702 RESID 17 (T): CB 73.100 73.100 71.971 1.129 RESID 17 (T): H 8.140 8.140 8.252 -0.112 RESID 18 (T): N 115.100 115.100 114.705 0.395 RESID 18 (T): HA 4.640 4.640 4.559 0.081 RESID 18 (T): CA 61.900 61.900 61.287 0.613 RESID 18 (T): CB 70.000 70.000 70.231 -0.231 RESID 18 (T): H 8.930 8.930 8.613 0.317 RESID 19 (K): N 124.300 124.300 125.889 -1.589 RESID 19 (K): HA 5.330 5.330 4.804 0.526 RESID 19 (K): CA 55.000 55.000 55.032 -0.032 RESID 19 (K): CB 33.800 33.800 33.490 0.310 RESID 19 (K): H 7.950 7.950 8.440 -0.490 RESID 20 (A): N 124.600 124.600 128.221 -3.621 RESID 20 (A): HA 4.780 4.780 4.614 0.166 RESID 20 (A): CA 50.900 50.900 51.250 -0.350 RESID 20 (A): CB 23.800 23.800 21.400 2.400 RESID 20 (A): H 9.110 9.110 8.471 0.639 RESID 21 (V): N 115.300 115.300 118.871 -3.571 RESID 21 (V): HA 4.110 4.110 3.911 0.199 RESID 21 (V): CA 63.300 63.300 64.620 -1.320 RESID 21 (V): CB 32.200 32.200 31.601 0.599 RESID 21 (V): H 8.480 8.480 8.494 -0.014 RESID 22 (D): N 115.200 115.200 114.351 0.849 RESID 22 (D): HA 4.710 4.710 4.842 -0.132 RESID 22 (D): CA 52.400 52.400 52.274 0.126 RESID 22 (D): CB 42.200 42.200 42.216 -0.016 RESID 22 (D): H 7.310 7.310 7.835 -0.525 RESID 23 (A): N 121.000 121.000 122.192 -1.192 RESID 23 (A): HA 3.340 3.340 3.709 -0.369 RESID 23 (A): CA 54.900 54.900 54.946 -0.046 RESID 23 (A): CB 17.500 17.500 18.378 -0.878 RESID 23 (A): H 8.370 8.370 8.721 -0.351 RESID 24 (E): N 118.900 118.900 119.679 -0.779 RESID 24 (E): HA 3.860 3.860 3.896 -0.036 RESID 24 (E): CA 59.700 59.700 59.156 0.544 RESID 24 (E): CB 29.100 29.100 28.889 0.211 RESID 24 (E): H 8.410 8.410 8.652 -0.242 RESID 25 (T): N 117.400 117.400 116.080 1.320 RESID 25 (T): HA 3.670 3.670 4.002 -0.332 RESID 25 (T): CA 66.800 66.800 65.733 1.067 RESID 25 (T): CB 68.000 68.000 68.779 -0.779 RESID 25 (T): H 8.380 8.380 7.689 0.691 RESID 26 (A): N 125.100 125.100 123.970 1.130 RESID 26 (A): HA 3.190 3.190 3.774 -0.584 RESID 26 (A): CA 55.000 55.000 54.604 0.396 RESID 26 (A): CB 17.300 17.300 17.701 -0.401 RESID 26 (A): H 7.220 7.220 7.442 -0.222 RESID 27 (E): N 117.400 117.400 117.550 -0.150 RESID 27 (E): HA 2.590 2.590 3.781 -1.191 RESID 27 (E): CA 59.700 59.700 59.497 0.203 RESID 27 (E): CB 29.200 29.200 29.479 -0.279 RESID 27 (E): H 8.370 8.370 8.191 0.179 RESID 28 (K): N 116.300 116.300 119.481 -3.181 RESID 28 (K): HA 3.670 3.670 4.021 -0.351 RESID 28 (K): CA 59.600 59.600 58.695 0.905 RESID 28 (K): CB 32.200 32.200 32.334 -0.134 RESID 28 (K): H 7.170 7.170 7.363 -0.193 RESID 29 (A): N 122.000 122.000 122.413 -0.413 RESID 29 (A): HA 4.090 4.090 4.097 -0.007 RESID 29 (A): CA 54.700 54.700 54.743 -0.043 RESID 29 (A): CB 17.500 17.500 18.144 -0.644 RESID 29 (A): H 7.200 7.200 7.311 -0.111 RESID 30 (F): N 119.600 119.600 117.977 1.623 RESID 30 (F): HA 4.780 4.780 4.085 0.695 RESID 30 (F): CA 56.600 56.600 61.006 -4.406 RESID 30 (F): CB 37.400 37.400 38.255 -0.855 RESID 30 (F): H 8.610 8.610 8.520 0.090 RESID 31 (K): N 122.800 122.800 117.138 5.662 RESID 31 (K): HA 4.090 4.090 3.637 0.453 RESID 31 (K): CA 59.700 59.700 59.000 0.700 RESID 31 (K): CB 31.600 31.600 31.432 0.168 RESID 31 (K): H 9.030 9.030 7.495 1.535 RESID 32 (Q): N 119.600 119.600 119.652 -0.052 RESID 32 (Q): HA 4.030 4.030 4.046 -0.016 RESID 32 (Q): CA 58.700 58.700 59.263 -0.563 RESID 32 (Q): CB 28.100 28.100 28.294 -0.194 RESID 32 (Q): H 7.510 7.510 7.782 -0.272 RESID 33 (Y): N 120.400 120.400 120.824 -0.424 RESID 33 (Y): HA 4.250 4.250 4.149 0.101 RESID 33 (Y): CA 61.800 61.800 61.170 0.630 RESID 33 (Y): CB 38.700 38.700 38.286 0.414 RESID 33 (Y): H 8.080 8.080 7.762 0.318 RESID 34 (A): N 122.300 122.300 121.742 0.558 RESID 34 (A): HA 3.780 3.780 3.982 -0.202 RESID 34 (A): CA 56.100 56.100 54.675 1.425 RESID 34 (A): CB 17.700 17.700 18.765 -1.065 RESID 34 (A): H 9.210 9.210 8.055 1.155 RESID 35 (N): N 117.700 117.700 118.586 -0.886 RESID 35 (N): HA 4.460 4.460 4.398 0.062 RESID 35 (N): CA 57.000 57.000 56.052 0.948 RESID 35 (N): CB 39.000 39.000 37.867 1.133 RESID 35 (N): H 8.390 8.390 8.445 -0.055 RESID 36 (D): N 121.100 121.100 120.468 0.632 RESID 36 (D): HA 4.360 4.360 4.447 -0.087 RESID 36 (D): CA 56.700 56.700 56.849 -0.149 RESID 36 (D): CB 40.000 40.000 40.417 -0.417 RESID 36 (D): H 8.830 8.830 8.633 0.197 RESID 37 (N): N 115.200 115.200 115.879 -0.679 RESID 37 (N): HA 4.610 4.610 4.697 -0.087 RESID 37 (N): CA 53.700 53.700 52.353 1.347 RESID 37 (N): CB 40.000 40.000 39.110 0.890 RESID 37 (N): H 7.390 7.390 7.674 -0.284 RESID 38 (G): N 108.200 108.200 109.811 -1.611 RESID 38 (G): CA 46.400 46.400 45.206 1.194 RESID 38 (G): H 7.800 7.800 8.191 -0.391 RESID 39 (V): N 120.800 120.800 118.907 1.893 RESID 39 (V): HA 4.140 4.140 3.757 0.383 RESID 39 (V): CA 61.700 61.700 62.975 -1.275 RESID 39 (V): CB 33.300 33.300 31.839 1.461 RESID 39 (V): H 8.120 8.120 8.147 -0.027 RESID 40 (D): N 128.000 128.000 126.010 1.990 RESID 40 (D): HA 4.890 4.890 4.935 -0.045 RESID 40 (D): CA 52.800 52.800 54.161 -1.361 RESID 40 (D): CB 43.100 43.100 43.367 -0.267 RESID 40 (D): H 8.770 8.770 8.066 0.705 RESID 41 (G): N 107.100 107.100 111.113 -4.013 RESID 41 (G): CA 45.400 45.400 44.799 0.601 RESID 41 (G): H 7.910 7.910 8.284 -0.374 RESID 42 (V): N 120.300 120.300 121.248 -0.948 RESID 42 (V): HA 4.380 4.380 4.438 -0.058 RESID 42 (V): CA 62.100 62.100 61.757 0.343 RESID 42 (V): CB 33.400 33.400 33.211 0.189 RESID 42 (V): H 8.250 8.250 8.160 0.090 RESID 43 (W): N 130.700 130.700 129.664 1.036 RESID 43 (W): HA 5.360 5.360 5.657 -0.297 RESID 43 (W): CA 57.600 57.600 55.941 1.659 RESID 43 (W): CB 30.200 30.200 31.353 -1.153 RESID 43 (W): H 9.360 9.360 8.651 0.709 RESID 44 (T): N 114.500 114.500 112.069 2.431 RESID 44 (T): HA 4.830 4.830 4.752 0.078 RESID 44 (T): CA 60.300 60.300 60.632 -0.332 RESID 44 (T): CB 72.100 72.100 71.415 0.685 RESID 44 (T): H 9.400 9.400 8.816 0.584 RESID 45 (Y): N 120.100 120.100 122.400 -2.300 RESID 45 (Y): HA 4.970 4.970 4.618 0.352 RESID 45 (Y): CA 57.000 57.000 57.279 -0.279 RESID 45 (Y): CB 41.600 41.600 41.776 -0.176 RESID 45 (Y): H 8.580 8.580 8.497 0.083 RESID 46 (D): N 128.300 128.300 127.762 0.538 RESID 46 (D): HA 4.580 4.580 4.472 0.108 RESID 46 (D): CA 51.900 51.900 52.182 -0.282 RESID 46 (D): CB 43.100 43.100 41.713 1.387 RESID 46 (D): H 7.580 7.580 7.851 -0.271 RESID 47 (D): N 124.800 124.800 123.998 0.802 RESID 47 (D): HA 4.110 4.110 4.235 -0.125 RESID 47 (D): CA 56.500 56.500 56.529 -0.029 RESID 47 (D): CB 42.100 42.100 40.481 1.619 RESID 47 (D): H 8.590 8.590 8.044 0.546 RESID 48 (A): N 119.700 119.700 122.491 -2.791 RESID 48 (A): HA 4.090 4.090 4.044 0.046 RESID 48 (A): CA 55.000 55.000 54.603 0.397 RESID 48 (A): CB 18.300 18.300 18.706 -0.406 RESID 48 (A): H 8.340 8.340 7.917 0.423 RESID 49 (T): N 103.200 103.200 108.551 -5.351 RESID 49 (T): HA 4.390 4.390 4.356 0.034 RESID 49 (T): CA 60.200 60.200 60.304 -0.104 RESID 49 (T): CB 70.000 70.000 68.668 1.333 RESID 49 (T): H 7.000 7.000 7.735 -0.735 RESID 50 (K): N 123.100 123.100 119.688 3.412 RESID 50 (K): HA 4.190 4.190 3.975 0.215 RESID 50 (K): CA 56.600 56.600 57.525 -0.925 RESID 50 (K): CB 28.600 28.600 29.736 -1.136 RESID 50 (K): H 7.860 7.860 7.599 0.261 RESID 51 (T): N 111.200 111.200 114.831 -3.631 RESID 51 (T): HA 5.490 5.490 5.166 0.324 RESID 51 (T): CA 62.300 62.300 61.906 0.394 RESID 51 (T): CB 72.100 72.100 71.651 0.449 RESID 51 (T): H 7.390 7.390 7.342 0.048 RESID 52 (F): N 131.000 131.000 125.786 5.214 RESID 52 (F): HA 5.630 5.630 5.272 0.358 RESID 52 (F): CA 57.300 57.300 56.147 1.153 RESID 52 (F): CB 42.600 42.600 42.042 0.558 RESID 52 (F): H 10.390 10.390 9.455 0.935 RESID 53 (T): N 117.400 117.400 116.340 1.060 RESID 53 (T): HA 5.270 5.270 4.491 0.779 RESID 53 (T): CA 61.200 61.200 61.759 -0.559 RESID 53 (T): CB 71.000 71.000 70.607 0.393 RESID 53 (T): H 9.180 9.180 8.434 0.746 RESID 54 (V): N 123.000 123.000 126.739 -3.739 RESID 54 (V): HA 4.460 4.460 3.696 0.764 RESID 54 (V): CA 58.100 58.100 58.916 -0.816 RESID 54 (V): CB 32.300 32.300 32.761 -0.461 RESID 54 (V): H 8.280 8.280 7.705 0.575 RESID 55 (T): N 123.900 123.900 122.722 1.178 RESID 55 (T): HA 4.700 4.700 4.615 0.085 RESID 55 (T): CA 61.200 61.200 60.271 0.929 RESID 55 (T): CB 70.700 70.700 70.689 0.011 RESID 55 (T): H 8.320 8.320 7.663 0.657 N HA C CA CB H RESID 3 (Y): 1.311 0.021 ----- 0.528 1.606 0.196 RESID 4 (K): 0.106 0.286 ----- 0.176 0.227 0.231 RESID 5 (L): -0.312 -0.132 ----- -0.714 -3.955 0.277 RESID 6 (V): 1.907 -0.176 ----- 0.631 -1.190 1.198 RESID 7 (I): -3.290 -0.099 ----- -0.152 0.569 0.139 RESID 8 (N): 1.428 0.279 ----- -1.495 -0.774 0.990 RESID 9 (G): 3.028 ----- ----- 0.306 ----- -0.363 RESID 10 (K): -2.696 0.029 ----- 0.261 0.338 0.832 RESID 11 (T): 2.305 0.022 ----- 0.294 -0.097 0.874 RESID 12 (L): 2.051 -0.106 ----- 0.665 0.029 -0.232 RESID 13 (K): -2.216 0.063 ----- -1.294 -0.611 -0.352 RESID 14 (G): -2.195 ----- ----- -0.672 ----- -0.524 RESID 15 (E): -0.735 0.868 ----- -1.269 0.284 -0.123 RESID 16 (T): 0.044 0.030 ----- -0.939 -0.200 0.484 RESID 17 (T): -3.066 0.567 ----- -0.702 1.129 -0.112 RESID 18 (T): 0.395 0.081 ----- 0.613 -0.231 0.317 RESID 19 (K): -1.589 0.526 ----- -0.032 0.310 -0.490 RESID 20 (A): -3.621 0.166 ----- -0.350 2.400 0.639 RESID 21 (V): -3.571 0.199 ----- -1.320 0.599 -0.014 RESID 22 (D): 0.849 -0.132 ----- 0.126 -0.016 -0.525 RESID 23 (A): -1.192 -0.369 ----- -0.046 -0.878 -0.351 RESID 24 (E): -0.779 -0.036 ----- 0.544 0.211 -0.242 RESID 25 (T): 1.320 -0.332 ----- 1.067 -0.779 0.691 RESID 26 (A): 1.130 -0.584 ----- 0.396 -0.401 -0.222 RESID 27 (E): -0.150 -1.191 ----- 0.203 -0.279 0.179 RESID 28 (K): -3.181 -0.351 ----- 0.905 -0.134 -0.193 RESID 29 (A): -0.413 -0.007 ----- -0.043 -0.644 -0.111 RESID 30 (F): 1.623 0.695 ----- -4.406 -0.855 0.090 RESID 31 (K): 5.662 0.453 ----- 0.700 0.168 1.535 RESID 32 (Q): -0.052 -0.016 ----- -0.563 -0.194 -0.272 RESID 33 (Y): -0.424 0.101 ----- 0.630 0.414 0.318 RESID 34 (A): 0.558 -0.202 ----- 1.425 -1.065 1.155 RESID 35 (N): -0.886 0.062 ----- 0.948 1.133 -0.055 RESID 36 (D): 0.632 -0.087 ----- -0.149 -0.417 0.197 RESID 37 (N): -0.679 -0.087 ----- 1.347 0.890 -0.284 RESID 38 (G): -1.611 ----- ----- 1.194 ----- -0.391 RESID 39 (V): 1.893 0.383 ----- -1.275 1.461 -0.027 RESID 40 (D): 1.990 -0.045 ----- -1.361 -0.267 0.705 RESID 41 (G): -4.013 ----- ----- 0.601 ----- -0.374 RESID 42 (V): -0.948 -0.058 ----- 0.343 0.189 0.090 RESID 43 (W): 1.036 -0.297 ----- 1.659 -1.153 0.709 RESID 44 (T): 2.431 0.078 ----- -0.332 0.685 0.584 RESID 45 (Y): -2.300 0.352 ----- -0.279 -0.176 0.083 RESID 46 (D): 0.538 0.108 ----- -0.282 1.387 -0.271 RESID 47 (D): 0.802 -0.125 ----- -0.029 1.619 0.546 RESID 48 (A): -2.791 0.046 ----- 0.397 -0.406 0.423 RESID 49 (T): -5.351 0.034 ----- -0.104 1.333 -0.735 RESID 50 (K): 3.412 0.215 ----- -0.925 -1.136 0.261 RESID 51 (T): -3.631 0.324 ----- 0.394 0.449 0.048 RESID 52 (F): 5.214 0.358 ----- 1.153 0.558 0.935 RESID 53 (T): 1.060 0.779 ----- -0.559 0.393 0.746 RESID 54 (V): -3.739 0.764 ----- -0.816 -0.461 0.575 RESID 55 (T): 1.178 0.085 ----- 0.929 0.011 0.657 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 53 Average Difference: 0.218 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 58 Average Difference: -0.078 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 54 Average Difference: 0.036 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 50 Average Difference: -0.016 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 54 Average Difference: -0.204 +/- 0.510 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.624 0.426 RESID 2 (Q): CA 55.600 55.600 55.512 0.088 RESID 2 (Q): CB 30.700 30.700 31.616 -0.916 RESID 2 (Q): H 8.410 8.410 8.066 0.344 RESID 3 (Y): N 124.000 124.000 123.730 0.270 RESID 3 (Y): HA 5.360 5.360 5.156 0.204 RESID 3 (Y): CA 57.100 57.100 57.401 -0.301 RESID 3 (Y): CB 43.600 43.600 40.828 2.772 RESID 3 (Y): H 9.070 9.070 8.459 0.611 RESID 4 (K): N 122.500 122.500 121.259 1.241 RESID 4 (K): HA 5.220 5.220 4.855 0.365 RESID 4 (K): CA 55.000 55.000 54.845 0.155 RESID 4 (K): CB 36.000 36.000 35.422 0.578 RESID 4 (K): H 9.100 9.100 9.219 -0.119 RESID 5 (L): N 126.400 126.400 127.089 -0.689 RESID 5 (L): HA 4.970 4.970 5.076 -0.106 RESID 5 (L): CA 52.800 52.800 53.614 -0.814 RESID 5 (L): CB 42.600 42.600 46.448 -3.848 RESID 5 (L): H 8.620 8.620 8.087 0.533 RESID 6 (V): N 127.000 127.000 125.356 1.644 RESID 6 (V): HA 4.160 4.160 4.298 -0.138 RESID 6 (V): CA 62.300 62.300 61.572 0.728 RESID 6 (V): CB 32.700 32.700 34.149 -1.449 RESID 6 (V): H 9.190 9.190 7.898 1.292 RESID 7 (I): N 125.400 125.400 128.597 -3.197 RESID 7 (I): HA 4.090 4.090 4.335 -0.245 RESID 7 (I): CA 60.700 60.700 60.811 -0.111 RESID 7 (I): CB 39.000 39.000 38.220 0.780 RESID 7 (I): H 8.800 8.800 7.849 0.951 RESID 8 (N): N 128.900 128.900 126.627 2.273 RESID 8 (N): HA 5.280 5.280 5.008 0.272 RESID 8 (N): CA 50.800 50.800 52.383 -1.583 RESID 8 (N): CB 38.100 38.100 39.683 -1.583 RESID 8 (N): H 8.990 8.990 8.021 0.969 RESID 9 (G): N 110.200 110.200 107.429 2.771 RESID 9 (G): CA 44.700 44.700 44.016 0.684 RESID 9 (G): H 7.920 7.920 8.360 -0.440 RESID 10 (K): N 120.700 120.700 120.753 -0.053 RESID 10 (K): HA 4.060 4.060 4.128 -0.068 RESID 10 (K): CA 59.200 59.200 58.983 0.217 RESID 10 (K): CB 32.900 32.900 32.659 0.241 RESID 10 (K): H 9.520 9.520 8.244 1.276 RESID 11 (T): N 108.900 108.900 109.825 -0.925 RESID 11 (T): HA 4.360 4.360 4.343 0.017 RESID 11 (T): CA 62.000 62.000 61.834 0.166 RESID 11 (T): CB 69.800 69.800 69.520 0.280 RESID 11 (T): H 8.790 8.790 7.574 1.216 RESID 12 (L): N 125.700 125.700 122.997 2.703 RESID 12 (L): HA 4.440 4.440 4.595 -0.155 RESID 12 (L): CA 55.000 55.000 54.541 0.459 RESID 12 (L): CB 43.300 43.300 45.124 -1.824 RESID 12 (L): H 7.580 7.580 7.516 0.064 RESID 13 (K): N 123.500 123.500 122.522 0.978 RESID 13 (K): HA 5.120 5.120 4.862 0.258 RESID 13 (K): CA 53.900 53.900 55.963 -2.063 RESID 13 (K): CB 34.800 34.800 33.696 1.104 RESID 13 (K): H 8.140 8.140 8.553 -0.413 RESID 14 (G): N 109.100 109.100 110.479 -1.379 RESID 14 (G): CA 45.200 45.200 44.633 0.567 RESID 14 (G): H 8.340 8.340 7.815 0.525 RESID 15 (E): N 118.200 118.200 118.659 -0.459 RESID 15 (E): HA 5.600 5.600 4.587 1.013 RESID 15 (E): CA 54.500 54.500 56.173 -1.673 RESID 15 (E): CB 33.800 33.800 33.300 0.500 RESID 15 (E): H 8.390 8.390 8.265 0.125 RESID 16 (T): N 115.600 115.600 114.860 0.740 RESID 16 (T): HA 4.730 4.730 4.577 0.153 RESID 16 (T): CA 60.600 60.600 61.502 -0.902 RESID 16 (T): CB 69.500 69.500 69.630 -0.130 RESID 16 (T): H 8.820 8.820 8.497 0.323 RESID 17 (T): N 111.800 111.800 114.055 -2.255 RESID 17 (T): HA 5.790 5.790 5.021 0.769 RESID 17 (T): CA 59.800 59.800 61.040 -1.240 RESID 17 (T): CB 73.100 73.100 72.018 1.082 RESID 17 (T): H 8.140 8.140 8.238 -0.098 RESID 18 (T): N 115.100 115.100 113.510 1.590 RESID 18 (T): HA 4.640 4.640 4.500 0.140 RESID 18 (T): CA 61.900 61.900 61.560 0.340 RESID 18 (T): CB 70.000 70.000 69.324 0.676 RESID 18 (T): H 8.930 8.930 8.580 0.350 RESID 19 (K): N 124.300 124.300 120.505 3.795 RESID 19 (K): HA 5.330 5.330 4.774 0.556 RESID 19 (K): CA 55.000 55.000 55.619 -0.619 RESID 19 (K): CB 33.800 33.800 33.902 -0.102 RESID 19 (K): H 7.950 7.950 8.252 -0.302 RESID 20 (A): N 124.600 124.600 126.110 -1.510 RESID 20 (A): HA 4.780 4.780 4.614 0.166 RESID 20 (A): CA 50.900 50.900 51.192 -0.292 RESID 20 (A): CB 23.800 23.800 21.097 2.703 RESID 20 (A): H 9.110 9.110 8.456 0.654 RESID 21 (V): N 115.300 115.300 117.471 -2.171 RESID 21 (V): HA 4.110 4.110 3.750 0.360 RESID 21 (V): CA 63.300 63.300 64.089 -0.789 RESID 21 (V): CB 32.200 32.200 31.998 0.202 RESID 21 (V): H 8.480 8.480 8.438 0.042 RESID 22 (D): N 115.200 115.200 114.042 1.158 RESID 22 (D): HA 4.710 4.710 4.943 -0.233 RESID 22 (D): CA 52.400 52.400 52.643 -0.243 RESID 22 (D): CB 42.200 42.200 42.428 -0.228 RESID 22 (D): H 7.310 7.310 7.547 -0.237 RESID 23 (A): N 121.000 121.000 121.250 -0.250 RESID 23 (A): HA 3.340 3.340 3.765 -0.425 RESID 23 (A): CA 54.900 54.900 55.277 -0.377 RESID 23 (A): CB 17.500 17.500 18.362 -0.862 RESID 23 (A): H 8.370 8.370 8.799 -0.429 RESID 24 (E): N 118.900 118.900 118.363 0.537 RESID 24 (E): HA 3.860 3.860 3.932 -0.072 RESID 24 (E): CA 59.700 59.700 59.176 0.524 RESID 24 (E): CB 29.100 29.100 29.239 -0.139 RESID 24 (E): H 8.410 8.410 8.637 -0.227 RESID 25 (T): N 117.400 117.400 115.302 2.098 RESID 25 (T): HA 3.670 3.670 4.064 -0.394 RESID 25 (T): CA 66.800 66.800 65.815 0.985 RESID 25 (T): CB 68.000 68.000 68.770 -0.770 RESID 25 (T): H 8.380 8.380 8.039 0.341 RESID 26 (A): N 125.100 125.100 124.519 0.581 RESID 26 (A): HA 3.190 3.190 3.773 -0.583 RESID 26 (A): CA 55.000 55.000 54.558 0.442 RESID 26 (A): CB 17.300 17.300 17.584 -0.284 RESID 26 (A): H 7.220 7.220 7.713 -0.493 RESID 27 (E): N 117.400 117.400 117.684 -0.284 RESID 27 (E): HA 2.590 2.590 3.784 -1.194 RESID 27 (E): CA 59.700 59.700 59.361 0.340 RESID 27 (E): CB 29.200 29.200 29.451 -0.251 RESID 27 (E): H 8.370 8.370 8.259 0.111 RESID 28 (K): N 116.300 116.300 119.248 -2.948 RESID 28 (K): HA 3.670 3.670 4.030 -0.360 RESID 28 (K): CA 59.600 59.600 58.681 0.919 RESID 28 (K): CB 32.200 32.200 32.231 -0.031 RESID 28 (K): H 7.170 7.170 7.564 -0.394 RESID 29 (A): N 122.000 122.000 123.523 -1.523 RESID 29 (A): HA 4.090 4.090 4.111 -0.021 RESID 29 (A): CA 54.700 54.700 54.596 0.104 RESID 29 (A): CB 17.500 17.500 18.284 -0.784 RESID 29 (A): H 7.200 7.200 7.199 0.001 RESID 30 (F): N 119.600 119.600 117.263 2.337 RESID 30 (F): HA 4.780 4.780 4.091 0.689 RESID 30 (F): CA 56.600 56.600 61.280 -4.680 RESID 30 (F): CB 37.400 37.400 38.342 -0.942 RESID 30 (F): H 8.610 8.610 8.433 0.177 RESID 31 (K): N 122.800 122.800 117.351 5.449 RESID 31 (K): HA 4.090 4.090 3.567 0.523 RESID 31 (K): CA 59.700 59.700 58.455 1.245 RESID 31 (K): CB 31.600 31.600 31.761 -0.161 RESID 31 (K): H 9.030 9.030 7.437 1.593 RESID 32 (Q): N 119.600 119.600 119.878 -0.278 RESID 32 (Q): HA 4.030 4.030 3.958 0.072 RESID 32 (Q): CA 58.700 58.700 59.297 -0.597 RESID 32 (Q): CB 28.100 28.100 28.361 -0.261 RESID 32 (Q): H 7.510 7.510 7.621 -0.111 RESID 33 (Y): N 120.400 120.400 119.086 1.314 RESID 33 (Y): HA 4.250 4.250 4.436 -0.186 RESID 33 (Y): CA 61.800 61.800 60.850 0.950 RESID 33 (Y): CB 38.700 38.700 38.396 0.304 RESID 33 (Y): H 8.080 8.080 7.929 0.151 RESID 34 (A): N 122.300 122.300 122.054 0.246 RESID 34 (A): HA 3.780 3.780 4.138 -0.358 RESID 34 (A): CA 56.100 56.100 55.213 0.887 RESID 34 (A): CB 17.700 17.700 18.411 -0.711 RESID 34 (A): H 9.210 9.210 8.033 1.177 RESID 35 (N): N 117.700 117.700 117.856 -0.156 RESID 35 (N): HA 4.460 4.460 4.448 0.012 RESID 35 (N): CA 57.000 57.000 55.938 1.062 RESID 35 (N): CB 39.000 39.000 38.019 0.981 RESID 35 (N): H 8.390 8.390 8.053 0.337 RESID 36 (D): N 121.100 121.100 120.421 0.679 RESID 36 (D): HA 4.360 4.360 4.388 -0.028 RESID 36 (D): CA 56.700 56.700 56.852 -0.152 RESID 36 (D): CB 40.000 40.000 40.138 -0.138 RESID 36 (D): H 8.830 8.830 8.277 0.553 RESID 37 (N): N 115.200 115.200 114.448 0.752 RESID 37 (N): HA 4.610 4.610 4.756 -0.146 RESID 37 (N): CA 53.700 53.700 52.871 0.829 RESID 37 (N): CB 40.000 40.000 39.335 0.665 RESID 37 (N): H 7.390 7.390 7.442 -0.052 RESID 38 (G): N 108.200 108.200 108.836 -0.636 RESID 38 (G): CA 46.400 46.400 46.198 0.202 RESID 38 (G): H 7.800 7.800 8.107 -0.307 RESID 39 (V): N 120.800 120.800 120.808 -0.008 RESID 39 (V): HA 4.140 4.140 4.214 -0.074 RESID 39 (V): CA 61.700 61.700 61.883 -0.183 RESID 39 (V): CB 33.300 33.300 31.346 1.954 RESID 39 (V): H 8.120 8.120 8.213 -0.093 RESID 40 (D): N 128.000 128.000 127.625 0.375 RESID 40 (D): HA 4.890 4.890 5.111 -0.221 RESID 40 (D): CA 52.800 52.800 52.714 0.086 RESID 40 (D): CB 43.100 43.100 44.493 -1.393 RESID 40 (D): H 8.770 8.770 8.407 0.363 RESID 41 (G): N 107.100 107.100 109.162 -2.062 RESID 41 (G): CA 45.400 45.400 45.247 0.153 RESID 41 (G): H 7.910 7.910 8.268 -0.358 RESID 42 (V): N 120.300 120.300 122.943 -2.643 RESID 42 (V): HA 4.380 4.380 4.347 0.033 RESID 42 (V): CA 62.100 62.100 62.370 -0.270 RESID 42 (V): CB 33.400 33.400 32.505 0.895 RESID 42 (V): H 8.250 8.250 8.285 -0.035 RESID 43 (W): N 130.700 130.700 130.031 0.669 RESID 43 (W): HA 5.360 5.360 5.426 -0.066 RESID 43 (W): CA 57.600 57.600 56.762 0.838 RESID 43 (W): CB 30.200 30.200 31.443 -1.243 RESID 43 (W): H 9.360 9.360 8.570 0.790 RESID 44 (T): N 114.500 114.500 113.754 0.746 RESID 44 (T): HA 4.830 4.830 4.642 0.188 RESID 44 (T): CA 60.300 60.300 61.063 -0.763 RESID 44 (T): CB 72.100 72.100 71.757 0.343 RESID 44 (T): H 9.400 9.400 8.351 1.049 RESID 45 (Y): N 120.100 120.100 123.630 -3.530 RESID 45 (Y): HA 4.970 4.970 4.250 0.720 RESID 45 (Y): CA 57.000 57.000 56.523 0.477 RESID 45 (Y): CB 41.600 41.600 40.743 0.856 RESID 45 (Y): H 8.580 8.580 8.585 -0.005 RESID 46 (D): N 128.300 128.300 129.180 -0.880 RESID 46 (D): HA 4.580 4.580 4.535 0.045 RESID 46 (D): CA 51.900 51.900 52.102 -0.202 RESID 46 (D): CB 43.100 43.100 41.757 1.343 RESID 46 (D): H 7.580 7.580 7.795 -0.215 RESID 47 (D): N 124.800 124.800 125.581 -0.781 RESID 47 (D): HA 4.110 4.110 4.363 -0.253 RESID 47 (D): CA 56.500 56.500 56.533 -0.033 RESID 47 (D): CB 42.100 42.100 40.558 1.542 RESID 47 (D): H 8.590 8.590 8.017 0.573 RESID 48 (A): N 119.700 119.700 123.021 -3.321 RESID 48 (A): HA 4.090 4.090 4.093 -0.003 RESID 48 (A): CA 55.000 55.000 54.636 0.364 RESID 48 (A): CB 18.300 18.300 18.613 -0.313 RESID 48 (A): H 8.340 8.340 7.885 0.455 RESID 49 (T): N 103.200 103.200 107.093 -3.893 RESID 49 (T): HA 4.390 4.390 4.518 -0.128 RESID 49 (T): CA 60.200 60.200 60.928 -0.728 RESID 49 (T): CB 70.000 70.000 69.919 0.081 RESID 49 (T): H 7.000 7.000 7.669 -0.669 RESID 50 (K): N 123.100 123.100 119.870 3.230 RESID 50 (K): HA 4.190 4.190 3.995 0.195 RESID 50 (K): CA 56.600 56.600 57.538 -0.938 RESID 50 (K): CB 28.600 28.600 29.786 -1.186 RESID 50 (K): H 7.860 7.860 7.690 0.170 RESID 51 (T): N 111.200 111.200 114.893 -3.693 RESID 51 (T): HA 5.490 5.490 5.497 -0.007 RESID 51 (T): CA 62.300 62.300 61.872 0.428 RESID 51 (T): CB 72.100 72.100 71.727 0.373 RESID 51 (T): H 7.390 7.390 7.380 0.010 RESID 52 (F): N 131.000 131.000 125.878 5.122 RESID 52 (F): HA 5.630 5.630 5.384 0.246 RESID 52 (F): CA 57.300 57.300 55.850 1.450 RESID 52 (F): CB 42.600 42.600 42.551 0.049 RESID 52 (F): H 10.390 10.390 9.458 0.932 RESID 53 (T): N 117.400 117.400 116.660 0.740 RESID 53 (T): HA 5.270 5.270 4.461 0.809 RESID 53 (T): CA 61.200 61.200 61.843 -0.643 RESID 53 (T): CB 71.000 71.000 70.395 0.605 RESID 53 (T): H 9.180 9.180 8.434 0.746 RESID 54 (V): N 123.000 123.000 127.874 -4.874 RESID 54 (V): HA 4.460 4.460 3.600 0.860 RESID 54 (V): CA 58.100 58.100 58.579 -0.479 RESID 54 (V): CB 32.300 32.300 32.594 -0.294 RESID 54 (V): H 8.280 8.280 7.664 0.616 RESID 55 (T): N 123.900 123.900 122.909 0.991 RESID 55 (T): HA 4.700 4.700 4.703 -0.003 RESID 55 (T): CA 61.200 61.200 60.342 0.858 RESID 55 (T): CB 70.700 70.700 70.871 -0.171 RESID 55 (T): H 8.320 8.320 7.702 0.618 N HA C CA CB H RESID 3 (Y): 0.270 0.204 ----- -0.301 2.772 0.611 RESID 4 (K): 1.241 0.365 ----- 0.155 0.578 -0.119 RESID 5 (L): -0.689 -0.106 ----- -0.814 -3.848 0.533 RESID 6 (V): 1.644 -0.138 ----- 0.728 -1.449 1.292 RESID 7 (I): -3.197 -0.245 ----- -0.111 0.780 0.951 RESID 8 (N): 2.273 0.272 ----- -1.583 -1.583 0.969 RESID 9 (G): 2.771 ----- ----- 0.684 ----- -0.440 RESID 10 (K): -0.053 -0.068 ----- 0.217 0.241 1.276 RESID 11 (T): -0.925 0.017 ----- 0.166 0.280 1.216 RESID 12 (L): 2.703 -0.155 ----- 0.459 -1.824 0.064 RESID 13 (K): 0.978 0.258 ----- -2.063 1.104 -0.413 RESID 14 (G): -1.379 ----- ----- 0.567 ----- 0.525 RESID 15 (E): -0.459 1.013 ----- -1.673 0.500 0.125 RESID 16 (T): 0.740 0.153 ----- -0.902 -0.130 0.323 RESID 17 (T): -2.255 0.769 ----- -1.240 1.082 -0.098 RESID 18 (T): 1.590 0.140 ----- 0.340 0.676 0.350 RESID 19 (K): 3.795 0.556 ----- -0.619 -0.102 -0.302 RESID 20 (A): -1.510 0.166 ----- -0.292 2.703 0.654 RESID 21 (V): -2.171 0.360 ----- -0.789 0.202 0.042 RESID 22 (D): 1.158 -0.233 ----- -0.243 -0.228 -0.237 RESID 23 (A): -0.250 -0.425 ----- -0.377 -0.862 -0.429 RESID 24 (E): 0.537 -0.072 ----- 0.524 -0.139 -0.227 RESID 25 (T): 2.098 -0.394 ----- 0.985 -0.770 0.341 RESID 26 (A): 0.581 -0.583 ----- 0.442 -0.284 -0.493 RESID 27 (E): -0.284 -1.194 ----- 0.340 -0.251 0.111 RESID 28 (K): -2.948 -0.360 ----- 0.919 -0.031 -0.394 RESID 29 (A): -1.523 -0.021 ----- 0.104 -0.784 0.001 RESID 30 (F): 2.337 0.689 ----- -4.680 -0.942 0.177 RESID 31 (K): 5.449 0.523 ----- 1.245 -0.161 1.593 RESID 32 (Q): -0.278 0.072 ----- -0.597 -0.261 -0.111 RESID 33 (Y): 1.314 -0.186 ----- 0.950 0.304 0.151 RESID 34 (A): 0.246 -0.358 ----- 0.887 -0.711 1.177 RESID 35 (N): -0.156 0.012 ----- 1.062 0.981 0.337 RESID 36 (D): 0.679 -0.028 ----- -0.152 -0.138 0.553 RESID 37 (N): 0.752 -0.146 ----- 0.829 0.665 -0.052 RESID 38 (G): -0.636 ----- ----- 0.202 ----- -0.307 RESID 39 (V): -0.008 -0.074 ----- -0.183 1.954 -0.093 RESID 40 (D): 0.375 -0.221 ----- 0.086 -1.393 0.363 RESID 41 (G): -2.062 ----- ----- 0.153 ----- -0.358 RESID 42 (V): -2.643 0.033 ----- -0.270 0.895 -0.035 RESID 43 (W): 0.669 -0.066 ----- 0.838 -1.243 0.790 RESID 44 (T): 0.746 0.188 ----- -0.763 0.343 1.049 RESID 45 (Y): -3.530 0.720 ----- 0.477 0.856 -0.005 RESID 46 (D): -0.880 0.045 ----- -0.202 1.343 -0.215 RESID 47 (D): -0.781 -0.253 ----- -0.033 1.542 0.573 RESID 48 (A): -3.321 -0.003 ----- 0.364 -0.313 0.455 RESID 49 (T): -3.893 -0.128 ----- -0.728 0.081 -0.669 RESID 50 (K): 3.230 0.195 ----- -0.938 -1.186 0.170 RESID 51 (T): -3.693 -0.007 ----- 0.428 0.373 0.010 RESID 52 (F): 5.122 0.246 ----- 1.450 0.049 0.932 RESID 53 (T): 0.740 0.809 ----- -0.643 0.605 0.746 RESID 54 (V): -4.874 0.860 ----- -0.479 -0.294 0.616 RESID 55 (T): 0.991 -0.003 ----- 0.858 -0.171 0.618 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 53 Average Difference: -0.012 +/- 2.204 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 58 Average Difference: -0.066 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 54 Average Difference: 0.076 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 50 Average Difference: -0.018 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 54 Average Difference: -0.279 +/- 0.536 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 3.967 1.083 RESID 2 (Q): CA 55.600 55.600 55.993 -0.393 RESID 2 (Q): CB 30.700 30.700 28.913 1.787 RESID 2 (Q): H 8.410 8.410 8.107 0.303 RESID 3 (Y): N 124.000 124.000 122.050 1.950 RESID 3 (Y): HA 5.360 5.360 4.959 0.401 RESID 3 (Y): CA 57.100 57.100 56.984 0.115 RESID 3 (Y): CB 43.600 43.600 41.732 1.868 RESID 3 (Y): H 9.070 9.070 8.423 0.647 RESID 4 (K): N 122.500 122.500 123.477 -0.977 RESID 4 (K): HA 5.220 5.220 4.884 0.336 RESID 4 (K): CA 55.000 55.000 55.412 -0.412 RESID 4 (K): CB 36.000 36.000 35.694 0.306 RESID 4 (K): H 9.100 9.100 8.571 0.529 RESID 5 (L): N 126.400 126.400 128.189 -1.789 RESID 5 (L): HA 4.970 4.970 5.556 -0.586 RESID 5 (L): CA 52.800 52.800 53.092 -0.292 RESID 5 (L): CB 42.600 42.600 46.249 -3.649 RESID 5 (L): H 8.620 8.620 9.041 -0.421 RESID 6 (V): N 127.000 127.000 125.634 1.366 RESID 6 (V): HA 4.160 4.160 4.360 -0.200 RESID 6 (V): CA 62.300 62.300 61.380 0.920 RESID 6 (V): CB 32.700 32.700 34.895 -2.195 RESID 6 (V): H 9.190 9.190 7.976 1.214 RESID 7 (I): N 125.400 125.400 126.737 -1.337 RESID 7 (I): HA 4.090 4.090 4.295 -0.205 RESID 7 (I): CA 60.700 60.700 60.576 0.124 RESID 7 (I): CB 39.000 39.000 39.410 -0.410 RESID 7 (I): H 8.800 8.800 8.996 -0.196 RESID 8 (N): N 128.900 128.900 126.958 1.942 RESID 8 (N): HA 5.280 5.280 4.983 0.297 RESID 8 (N): CA 50.800 50.800 52.403 -1.603 RESID 8 (N): CB 38.100 38.100 39.002 -0.902 RESID 8 (N): H 8.990 8.990 8.024 0.966 RESID 9 (G): N 110.200 110.200 107.934 2.266 RESID 9 (G): CA 44.700 44.700 44.261 0.439 RESID 9 (G): H 7.920 7.920 8.094 -0.174 RESID 10 (K): N 120.700 120.700 123.265 -2.565 RESID 10 (K): HA 4.060 4.060 3.976 0.084 RESID 10 (K): CA 59.200 59.200 58.916 0.284 RESID 10 (K): CB 32.900 32.900 32.381 0.519 RESID 10 (K): H 9.520 9.520 8.727 0.793 RESID 11 (T): N 108.900 108.900 108.081 0.819 RESID 11 (T): HA 4.360 4.360 4.280 0.080 RESID 11 (T): CA 62.000 62.000 62.162 -0.162 RESID 11 (T): CB 69.800 69.800 69.258 0.542 RESID 11 (T): H 8.790 8.790 7.538 1.252 RESID 12 (L): N 125.700 125.700 123.335 2.365 RESID 12 (L): HA 4.440 4.440 4.646 -0.206 RESID 12 (L): CA 55.000 55.000 53.888 1.112 RESID 12 (L): CB 43.300 43.300 43.699 -0.399 RESID 12 (L): H 7.580 7.580 7.711 -0.131 RESID 13 (K): N 123.500 123.500 125.281 -1.781 RESID 13 (K): HA 5.120 5.120 4.780 0.340 RESID 13 (K): CA 53.900 53.900 55.225 -1.325 RESID 13 (K): CB 34.800 34.800 35.611 -0.811 RESID 13 (K): H 8.140 8.140 8.521 -0.381 RESID 14 (G): N 109.100 109.100 110.219 -1.119 RESID 14 (G): CA 45.200 45.200 46.061 -0.861 RESID 14 (G): H 8.340 8.340 8.724 -0.384 RESID 15 (E): N 118.200 118.200 119.476 -1.276 RESID 15 (E): HA 5.600 5.600 5.109 0.491 RESID 15 (E): CA 54.500 54.500 55.400 -0.900 RESID 15 (E): CB 33.800 33.800 33.693 0.107 RESID 15 (E): H 8.390 8.390 8.420 -0.030 RESID 16 (T): N 115.600 115.600 114.377 1.223 RESID 16 (T): HA 4.730 4.730 4.587 0.143 RESID 16 (T): CA 60.600 60.600 61.935 -1.335 RESID 16 (T): CB 69.500 69.500 69.756 -0.256 RESID 16 (T): H 8.820 8.820 8.651 0.169 RESID 17 (T): N 111.800 111.800 114.610 -2.810 RESID 17 (T): HA 5.790 5.790 5.399 0.391 RESID 17 (T): CA 59.800 59.800 60.429 -0.630 RESID 17 (T): CB 73.100 73.100 72.429 0.671 RESID 17 (T): H 8.140 8.140 8.205 -0.065 RESID 18 (T): N 115.100 115.100 114.668 0.432 RESID 18 (T): HA 4.640 4.640 4.535 0.105 RESID 18 (T): CA 61.900 61.900 61.336 0.564 RESID 18 (T): CB 70.000 70.000 69.996 0.004 RESID 18 (T): H 8.930 8.930 8.526 0.404 RESID 19 (K): N 124.300 124.300 120.353 3.947 RESID 19 (K): HA 5.330 5.330 4.674 0.656 RESID 19 (K): CA 55.000 55.000 55.568 -0.568 RESID 19 (K): CB 33.800 33.800 34.654 -0.854 RESID 19 (K): H 7.950 7.950 8.305 -0.355 RESID 20 (A): N 124.600 124.600 125.969 -1.369 RESID 20 (A): HA 4.780 4.780 4.596 0.184 RESID 20 (A): CA 50.900 50.900 51.384 -0.484 RESID 20 (A): CB 23.800 23.800 21.380 2.420 RESID 20 (A): H 9.110 9.110 8.263 0.847 RESID 21 (V): N 115.300 115.300 118.812 -3.512 RESID 21 (V): HA 4.110 4.110 3.888 0.222 RESID 21 (V): CA 63.300 63.300 64.667 -1.367 RESID 21 (V): CB 32.200 32.200 31.433 0.767 RESID 21 (V): H 8.480 8.480 8.498 -0.018 RESID 22 (D): N 115.200 115.200 113.887 1.313 RESID 22 (D): HA 4.710 4.710 4.864 -0.154 RESID 22 (D): CA 52.400 52.400 52.446 -0.046 RESID 22 (D): CB 42.200 42.200 41.838 0.362 RESID 22 (D): H 7.310 7.310 7.759 -0.449 RESID 23 (A): N 121.000 121.000 121.014 -0.014 RESID 23 (A): HA 3.340 3.340 3.710 -0.370 RESID 23 (A): CA 54.900 54.900 54.936 -0.036 RESID 23 (A): CB 17.500 17.500 18.650 -1.150 RESID 23 (A): H 8.370 8.370 8.782 -0.412 RESID 24 (E): N 118.900 118.900 119.430 -0.530 RESID 24 (E): HA 3.860 3.860 3.936 -0.076 RESID 24 (E): CA 59.700 59.700 59.411 0.289 RESID 24 (E): CB 29.100 29.100 29.284 -0.184 RESID 24 (E): H 8.410 8.410 8.379 0.031 RESID 25 (T): N 117.400 117.400 115.713 1.687 RESID 25 (T): HA 3.670 3.670 3.953 -0.283 RESID 25 (T): CA 66.800 66.800 66.235 0.565 RESID 25 (T): CB 68.000 68.000 68.434 -0.434 RESID 25 (T): H 8.380 8.380 8.468 -0.088 RESID 26 (A): N 125.100 125.100 123.202 1.898 RESID 26 (A): HA 3.190 3.190 3.979 -0.789 RESID 26 (A): CA 55.000 55.000 54.231 0.769 RESID 26 (A): CB 17.300 17.300 17.942 -0.642 RESID 26 (A): H 7.220 7.220 7.261 -0.041 RESID 27 (E): N 117.400 117.400 119.728 -2.328 RESID 27 (E): HA 2.590 2.590 3.823 -1.233 RESID 27 (E): CA 59.700 59.700 59.791 -0.091 RESID 27 (E): CB 29.200 29.200 29.409 -0.209 RESID 27 (E): H 8.370 8.370 8.080 0.290 RESID 28 (K): N 116.300 116.300 118.204 -1.904 RESID 28 (K): HA 3.670 3.670 4.016 -0.346 RESID 28 (K): CA 59.600 59.600 58.934 0.666 RESID 28 (K): CB 32.200 32.200 31.652 0.548 RESID 28 (K): H 7.170 7.170 7.615 -0.445 RESID 29 (A): N 122.000 122.000 121.907 0.093 RESID 29 (A): HA 4.090 4.090 4.155 -0.065 RESID 29 (A): CA 54.700 54.700 54.431 0.269 RESID 29 (A): CB 17.500 17.500 18.130 -0.630 RESID 29 (A): H 7.200 7.200 7.267 -0.067 RESID 30 (F): N 119.600 119.600 118.524 1.076 RESID 30 (F): HA 4.780 4.780 4.378 0.402 RESID 30 (F): CA 56.600 56.600 60.378 -3.778 RESID 30 (F): CB 37.400 37.400 38.885 -1.485 RESID 30 (F): H 8.610 8.610 8.258 0.352 RESID 31 (K): N 122.800 122.800 118.668 4.132 RESID 31 (K): HA 4.090 4.090 3.626 0.464 RESID 31 (K): CA 59.700 59.700 58.552 1.148 RESID 31 (K): CB 31.600 31.600 31.685 -0.085 RESID 31 (K): H 9.030 9.030 8.412 0.618 RESID 32 (Q): N 119.600 119.600 119.199 0.401 RESID 32 (Q): HA 4.030 4.030 3.964 0.066 RESID 32 (Q): CA 58.700 58.700 59.324 -0.624 RESID 32 (Q): CB 28.100 28.100 28.376 -0.276 RESID 32 (Q): H 7.510 7.510 7.825 -0.315 RESID 33 (Y): N 120.400 120.400 119.837 0.563 RESID 33 (Y): HA 4.250 4.250 4.455 -0.205 RESID 33 (Y): CA 61.800 61.800 60.515 1.285 RESID 33 (Y): CB 38.700 38.700 38.173 0.527 RESID 33 (Y): H 8.080 8.080 7.760 0.320 RESID 34 (A): N 122.300 122.300 121.643 0.657 RESID 34 (A): HA 3.780 3.780 3.943 -0.163 RESID 34 (A): CA 56.100 56.100 55.022 1.078 RESID 34 (A): CB 17.700 17.700 18.406 -0.706 RESID 34 (A): H 9.210 9.210 7.944 1.266 RESID 35 (N): N 117.700 117.700 117.603 0.097 RESID 35 (N): HA 4.460 4.460 4.452 0.008 RESID 35 (N): CA 57.000 57.000 55.937 1.063 RESID 35 (N): CB 39.000 39.000 38.065 0.935 RESID 35 (N): H 8.390 8.390 8.005 0.385 RESID 36 (D): N 121.100 121.100 120.847 0.253 RESID 36 (D): HA 4.360 4.360 4.411 -0.051 RESID 36 (D): CA 56.700 56.700 56.968 -0.267 RESID 36 (D): CB 40.000 40.000 40.264 -0.264 RESID 36 (D): H 8.830 8.830 8.257 0.573 RESID 37 (N): N 115.200 115.200 114.617 0.583 RESID 37 (N): HA 4.610 4.610 4.719 -0.109 RESID 37 (N): CA 53.700 53.700 52.776 0.924 RESID 37 (N): CB 40.000 40.000 39.024 0.976 RESID 37 (N): H 7.390 7.390 7.241 0.149 RESID 38 (G): N 108.200 108.200 106.894 1.306 RESID 38 (G): CA 46.400 46.400 45.269 1.131 RESID 38 (G): H 7.800 7.800 7.853 -0.053 RESID 39 (V): N 120.800 120.800 121.045 -0.245 RESID 39 (V): HA 4.140 4.140 4.520 -0.380 RESID 39 (V): CA 61.700 61.700 62.108 -0.409 RESID 39 (V): CB 33.300 33.300 32.298 1.002 RESID 39 (V): H 8.120 8.120 8.146 -0.026 RESID 40 (D): N 128.000 128.000 127.768 0.232 RESID 40 (D): HA 4.890 4.890 5.095 -0.205 RESID 40 (D): CA 52.800 52.800 53.401 -0.601 RESID 40 (D): CB 43.100 43.100 44.900 -1.800 RESID 40 (D): H 8.770 8.770 8.270 0.500 RESID 41 (G): N 107.100 107.100 110.622 -3.522 RESID 41 (G): CA 45.400 45.400 45.514 -0.113 RESID 41 (G): H 7.910 7.910 8.416 -0.506 RESID 42 (V): N 120.300 120.300 123.424 -3.124 RESID 42 (V): HA 4.380 4.380 4.444 -0.064 RESID 42 (V): CA 62.100 62.100 61.911 0.189 RESID 42 (V): CB 33.400 33.400 33.620 -0.220 RESID 42 (V): H 8.250 8.250 8.170 0.080 RESID 43 (W): N 130.700 130.700 127.507 3.193 RESID 43 (W): HA 5.360 5.360 5.567 -0.207 RESID 43 (W): CA 57.600 57.600 56.183 1.417 RESID 43 (W): CB 30.200 30.200 32.635 -2.435 RESID 43 (W): H 9.360 9.360 8.773 0.587 RESID 44 (T): N 114.500 114.500 115.503 -1.003 RESID 44 (T): HA 4.830 4.830 4.756 0.074 RESID 44 (T): CA 60.300 60.300 61.029 -0.730 RESID 44 (T): CB 72.100 72.100 71.415 0.685 RESID 44 (T): H 9.400 9.400 8.623 0.777 RESID 45 (Y): N 120.100 120.100 125.172 -5.072 RESID 45 (Y): HA 4.970 4.970 4.309 0.661 RESID 45 (Y): CA 57.000 57.000 56.199 0.801 RESID 45 (Y): CB 41.600 41.600 40.412 1.188 RESID 45 (Y): H 8.580 8.580 8.635 -0.055 RESID 46 (D): N 128.300 128.300 129.140 -0.840 RESID 46 (D): HA 4.580 4.580 4.468 0.112 RESID 46 (D): CA 51.900 51.900 52.169 -0.268 RESID 46 (D): CB 43.100 43.100 41.399 1.701 RESID 46 (D): H 7.580 7.580 7.971 -0.391 RESID 47 (D): N 124.800 124.800 124.615 0.185 RESID 47 (D): HA 4.110 4.110 4.358 -0.248 RESID 47 (D): CA 56.500 56.500 56.695 -0.195 RESID 47 (D): CB 42.100 42.100 40.551 1.549 RESID 47 (D): H 8.590 8.590 8.127 0.463 RESID 48 (A): N 119.700 119.700 123.080 -3.380 RESID 48 (A): HA 4.090 4.090 4.017 0.073 RESID 48 (A): CA 55.000 55.000 54.551 0.449 RESID 48 (A): CB 18.300 18.300 18.712 -0.412 RESID 48 (A): H 8.340 8.340 7.811 0.529 RESID 49 (T): N 103.200 103.200 110.705 -7.505 RESID 49 (T): HA 4.390 4.390 4.431 -0.041 RESID 49 (T): CA 60.200 60.200 60.323 -0.123 RESID 49 (T): CB 70.000 70.000 68.644 1.356 RESID 49 (T): H 7.000 7.000 7.624 -0.624 RESID 50 (K): N 123.100 123.100 120.220 2.880 RESID 50 (K): HA 4.190 4.190 4.045 0.145 RESID 50 (K): CA 56.600 56.600 57.315 -0.715 RESID 50 (K): CB 28.600 28.600 29.876 -1.276 RESID 50 (K): H 7.860 7.860 7.647 0.213 RESID 51 (T): N 111.200 111.200 115.822 -4.622 RESID 51 (T): HA 5.490 5.490 4.812 0.678 RESID 51 (T): CA 62.300 62.300 62.447 -0.146 RESID 51 (T): CB 72.100 72.100 69.338 2.763 RESID 51 (T): H 7.390 7.390 7.442 -0.052 RESID 52 (F): N 131.000 131.000 128.895 2.105 RESID 52 (F): HA 5.630 5.630 5.542 0.088 RESID 52 (F): CA 57.300 57.300 56.221 1.079 RESID 52 (F): CB 42.600 42.600 41.070 1.530 RESID 52 (F): H 10.390 10.390 8.945 1.445 RESID 53 (T): N 117.400 117.400 117.545 -0.145 RESID 53 (T): HA 5.270 5.270 4.650 0.620 RESID 53 (T): CA 61.200 61.200 61.205 -0.005 RESID 53 (T): CB 71.000 71.000 72.415 -1.415 RESID 53 (T): H 9.180 9.180 8.469 0.711 RESID 54 (V): N 123.000 123.000 123.250 -0.250 RESID 54 (V): HA 4.460 4.460 3.883 0.577 RESID 54 (V): CA 58.100 58.100 59.298 -1.198 RESID 54 (V): CB 32.300 32.300 33.055 -0.755 RESID 54 (V): H 8.280 8.280 7.929 0.351 RESID 55 (T): N 123.900 123.900 123.683 0.217 RESID 55 (T): HA 4.700 4.700 4.596 0.104 RESID 55 (T): CA 61.200 61.200 60.948 0.252 RESID 55 (T): CB 70.700 70.700 70.695 0.005 RESID 55 (T): H 8.320 8.320 8.669 -0.349 N HA C CA CB H RESID 3 (Y): 1.950 0.401 ----- 0.115 1.868 0.647 RESID 4 (K): -0.977 0.336 ----- -0.412 0.306 0.529 RESID 5 (L): -1.789 -0.586 ----- -0.292 -3.649 -0.421 RESID 6 (V): 1.366 -0.200 ----- 0.920 -2.195 1.214 RESID 7 (I): -1.337 -0.205 ----- 0.124 -0.410 -0.196 RESID 8 (N): 1.942 0.297 ----- -1.603 -0.902 0.966 RESID 9 (G): 2.266 ----- ----- 0.439 ----- -0.174 RESID 10 (K): -2.565 0.084 ----- 0.284 0.519 0.793 RESID 11 (T): 0.819 0.080 ----- -0.162 0.542 1.252 RESID 12 (L): 2.365 -0.206 ----- 1.112 -0.399 -0.131 RESID 13 (K): -1.781 0.340 ----- -1.325 -0.811 -0.381 RESID 14 (G): -1.119 ----- ----- -0.861 ----- -0.384 RESID 15 (E): -1.276 0.491 ----- -0.900 0.107 -0.030 RESID 16 (T): 1.223 0.143 ----- -1.335 -0.256 0.169 RESID 17 (T): -2.810 0.391 ----- -0.630 0.671 -0.065 RESID 18 (T): 0.432 0.105 ----- 0.564 0.004 0.404 RESID 19 (K): 3.947 0.656 ----- -0.568 -0.854 -0.355 RESID 20 (A): -1.369 0.184 ----- -0.484 2.420 0.847 RESID 21 (V): -3.512 0.222 ----- -1.367 0.767 -0.018 RESID 22 (D): 1.313 -0.154 ----- -0.046 0.362 -0.449 RESID 23 (A): -0.014 -0.370 ----- -0.036 -1.150 -0.412 RESID 24 (E): -0.530 -0.076 ----- 0.289 -0.184 0.031 RESID 25 (T): 1.687 -0.283 ----- 0.565 -0.434 -0.088 RESID 26 (A): 1.898 -0.789 ----- 0.769 -0.642 -0.041 RESID 27 (E): -2.328 -1.233 ----- -0.091 -0.209 0.290 RESID 28 (K): -1.904 -0.346 ----- 0.666 0.548 -0.445 RESID 29 (A): 0.093 -0.065 ----- 0.269 -0.630 -0.067 RESID 30 (F): 1.076 0.402 ----- -3.778 -1.485 0.352 RESID 31 (K): 4.132 0.464 ----- 1.148 -0.085 0.618 RESID 32 (Q): 0.401 0.066 ----- -0.624 -0.276 -0.315 RESID 33 (Y): 0.563 -0.205 ----- 1.285 0.527 0.320 RESID 34 (A): 0.657 -0.163 ----- 1.078 -0.706 1.266 RESID 35 (N): 0.097 0.008 ----- 1.063 0.935 0.385 RESID 36 (D): 0.253 -0.051 ----- -0.267 -0.264 0.573 RESID 37 (N): 0.583 -0.109 ----- 0.924 0.976 0.149 RESID 38 (G): 1.306 ----- ----- 1.131 ----- -0.053 RESID 39 (V): -0.245 -0.380 ----- -0.409 1.002 -0.026 RESID 40 (D): 0.232 -0.205 ----- -0.601 -1.800 0.500 RESID 41 (G): -3.522 ----- ----- -0.113 ----- -0.506 RESID 42 (V): -3.124 -0.064 ----- 0.189 -0.220 0.080 RESID 43 (W): 3.193 -0.207 ----- 1.417 -2.435 0.587 RESID 44 (T): -1.003 0.074 ----- -0.730 0.685 0.777 RESID 45 (Y): -5.072 0.661 ----- 0.801 1.188 -0.055 RESID 46 (D): -0.840 0.112 ----- -0.268 1.701 -0.391 RESID 47 (D): 0.185 -0.248 ----- -0.195 1.549 0.463 RESID 48 (A): -3.380 0.073 ----- 0.449 -0.412 0.529 RESID 49 (T): -7.505 -0.041 ----- -0.123 1.356 -0.624 RESID 50 (K): 2.880 0.145 ----- -0.715 -1.276 0.213 RESID 51 (T): -4.622 0.678 ----- -0.146 2.763 -0.052 RESID 52 (F): 2.105 0.088 ----- 1.079 1.530 1.445 RESID 53 (T): -0.145 0.620 ----- -0.005 -1.415 0.711 RESID 54 (V): -0.250 0.577 ----- -1.198 -0.755 0.351 RESID 55 (T): 0.217 0.104 ----- 0.252 0.005 -0.349 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 53 Average Difference: 0.261 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 58 Average Difference: -0.043 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 54 Average Difference: 0.051 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 50 Average Difference: -0.005 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 54 Average Difference: -0.199 +/- 0.509 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.531 0.519 RESID 2 (Q): CA 55.600 55.600 55.276 0.324 RESID 2 (Q): CB 30.700 30.700 31.426 -0.726 RESID 2 (Q): H 8.410 8.410 8.095 0.315 RESID 3 (Y): N 124.000 124.000 122.440 1.560 RESID 3 (Y): HA 5.360 5.360 5.360 0.000 RESID 3 (Y): CA 57.100 57.100 56.974 0.126 RESID 3 (Y): CB 43.600 43.600 40.440 3.160 RESID 3 (Y): H 9.070 9.070 9.184 -0.114 RESID 4 (K): N 122.500 122.500 122.476 0.024 RESID 4 (K): HA 5.220 5.220 4.915 0.305 RESID 4 (K): CA 55.000 55.000 54.807 0.193 RESID 4 (K): CB 36.000 36.000 35.685 0.315 RESID 4 (K): H 9.100 9.100 8.623 0.477 RESID 5 (L): N 126.400 126.400 126.715 -0.315 RESID 5 (L): HA 4.970 4.970 4.818 0.152 RESID 5 (L): CA 52.800 52.800 53.459 -0.659 RESID 5 (L): CB 42.600 42.600 46.543 -3.943 RESID 5 (L): H 8.620 8.620 8.615 0.005 RESID 6 (V): N 127.000 127.000 125.264 1.736 RESID 6 (V): HA 4.160 4.160 4.295 -0.135 RESID 6 (V): CA 62.300 62.300 61.733 0.567 RESID 6 (V): CB 32.700 32.700 33.225 -0.525 RESID 6 (V): H 9.190 9.190 8.176 1.014 RESID 7 (I): N 125.400 125.400 129.148 -3.748 RESID 7 (I): HA 4.090 4.090 4.134 -0.044 RESID 7 (I): CA 60.700 60.700 61.209 -0.509 RESID 7 (I): CB 39.000 39.000 38.180 0.820 RESID 7 (I): H 8.800 8.800 8.412 0.388 RESID 8 (N): N 128.900 128.900 127.765 1.135 RESID 8 (N): HA 5.280 5.280 4.984 0.296 RESID 8 (N): CA 50.800 50.800 52.301 -1.501 RESID 8 (N): CB 38.100 38.100 38.529 -0.430 RESID 8 (N): H 8.990 8.990 7.938 1.052 RESID 9 (G): N 110.200 110.200 107.012 3.188 RESID 9 (G): CA 44.700 44.700 44.270 0.430 RESID 9 (G): H 7.920 7.920 8.268 -0.348 RESID 10 (K): N 120.700 120.700 121.761 -1.061 RESID 10 (K): HA 4.060 4.060 3.993 0.067 RESID 10 (K): CA 59.200 59.200 58.770 0.430 RESID 10 (K): CB 32.900 32.900 32.442 0.458 RESID 10 (K): H 9.520 9.520 8.642 0.878 RESID 11 (T): N 108.900 108.900 107.606 1.294 RESID 11 (T): HA 4.360 4.360 4.298 0.062 RESID 11 (T): CA 62.000 62.000 61.895 0.105 RESID 11 (T): CB 69.800 69.800 69.486 0.314 RESID 11 (T): H 8.790 8.790 7.672 1.118 RESID 12 (L): N 125.700 125.700 123.884 1.816 RESID 12 (L): HA 4.440 4.440 4.557 -0.117 RESID 12 (L): CA 55.000 55.000 54.340 0.660 RESID 12 (L): CB 43.300 43.300 43.111 0.189 RESID 12 (L): H 7.580 7.580 7.835 -0.255 RESID 13 (K): N 123.500 123.500 126.116 -2.616 RESID 13 (K): HA 5.120 5.120 5.001 0.119 RESID 13 (K): CA 53.900 53.900 55.342 -1.442 RESID 13 (K): CB 34.800 34.800 35.162 -0.362 RESID 13 (K): H 8.140 8.140 8.546 -0.406 RESID 14 (G): N 109.100 109.100 111.557 -2.457 RESID 14 (G): CA 45.200 45.200 45.656 -0.456 RESID 14 (G): H 8.340 8.340 8.732 -0.392 RESID 15 (E): N 118.200 118.200 118.929 -0.729 RESID 15 (E): HA 5.600 5.600 4.760 0.840 RESID 15 (E): CA 54.500 54.500 55.642 -1.142 RESID 15 (E): CB 33.800 33.800 33.341 0.459 RESID 15 (E): H 8.390 8.390 8.426 -0.036 RESID 16 (T): N 115.600 115.600 115.485 0.115 RESID 16 (T): HA 4.730 4.730 4.587 0.143 RESID 16 (T): CA 60.600 60.600 61.561 -0.961 RESID 16 (T): CB 69.500 69.500 69.367 0.133 RESID 16 (T): H 8.820 8.820 8.338 0.482 RESID 17 (T): N 111.800 111.800 115.179 -3.379 RESID 17 (T): HA 5.790 5.790 5.458 0.332 RESID 17 (T): CA 59.800 59.800 60.108 -0.308 RESID 17 (T): CB 73.100 73.100 72.295 0.805 RESID 17 (T): H 8.140 8.140 8.194 -0.054 RESID 18 (T): N 115.100 115.100 114.946 0.154 RESID 18 (T): HA 4.640 4.640 4.631 0.009 RESID 18 (T): CA 61.900 61.900 61.371 0.529 RESID 18 (T): CB 70.000 70.000 71.393 -1.393 RESID 18 (T): H 8.930 8.930 8.690 0.240 RESID 19 (K): N 124.300 124.300 122.742 1.558 RESID 19 (K): HA 5.330 5.330 4.689 0.641 RESID 19 (K): CA 55.000 55.000 55.038 -0.038 RESID 19 (K): CB 33.800 33.800 34.368 -0.568 RESID 19 (K): H 7.950 7.950 8.378 -0.428 RESID 20 (A): N 124.600 124.600 127.059 -2.459 RESID 20 (A): HA 4.780 4.780 4.650 0.130 RESID 20 (A): CA 50.900 50.900 51.224 -0.324 RESID 20 (A): CB 23.800 23.800 21.700 2.100 RESID 20 (A): H 9.110 9.110 8.194 0.916 RESID 21 (V): N 115.300 115.300 115.823 -0.523 RESID 21 (V): HA 4.110 4.110 3.828 0.282 RESID 21 (V): CA 63.300 63.300 64.362 -1.062 RESID 21 (V): CB 32.200 32.200 31.197 1.003 RESID 21 (V): H 8.480 8.480 8.468 0.012 RESID 22 (D): N 115.200 115.200 114.743 0.457 RESID 22 (D): HA 4.710 4.710 4.850 -0.140 RESID 22 (D): CA 52.400 52.400 52.423 -0.023 RESID 22 (D): CB 42.200 42.200 42.433 -0.233 RESID 22 (D): H 7.310 7.310 7.759 -0.449 RESID 23 (A): N 121.000 121.000 120.835 0.165 RESID 23 (A): HA 3.340 3.340 3.856 -0.516 RESID 23 (A): CA 54.900 54.900 54.275 0.625 RESID 23 (A): CB 17.500 17.500 18.784 -1.284 RESID 23 (A): H 8.370 8.370 8.734 -0.364 RESID 24 (E): N 118.900 118.900 120.037 -1.137 RESID 24 (E): HA 3.860 3.860 4.031 -0.171 RESID 24 (E): CA 59.700 59.700 58.711 0.989 RESID 24 (E): CB 29.100 29.100 29.404 -0.304 RESID 24 (E): H 8.410 8.410 8.042 0.368 RESID 25 (T): N 117.400 117.400 115.391 2.009 RESID 25 (T): HA 3.670 3.670 3.953 -0.283 RESID 25 (T): CA 66.800 66.800 65.939 0.861 RESID 25 (T): CB 68.000 68.000 68.887 -0.887 RESID 25 (T): H 8.380 8.380 8.798 -0.418 RESID 26 (A): N 125.100 125.100 122.234 2.866 RESID 26 (A): HA 3.190 3.190 3.969 -0.779 RESID 26 (A): CA 55.000 55.000 54.756 0.244 RESID 26 (A): CB 17.300 17.300 18.061 -0.761 RESID 26 (A): H 7.220 7.220 7.520 -0.300 RESID 27 (E): N 117.400 117.400 118.348 -0.948 RESID 27 (E): HA 2.590 2.590 3.654 -1.064 RESID 27 (E): CA 59.700 59.700 59.821 -0.121 RESID 27 (E): CB 29.200 29.200 29.168 0.032 RESID 27 (E): H 8.370 8.370 7.786 0.584 RESID 28 (K): N 116.300 116.300 118.528 -2.228 RESID 28 (K): HA 3.670 3.670 3.942 -0.272 RESID 28 (K): CA 59.600 59.600 59.497 0.103 RESID 28 (K): CB 32.200 32.200 31.934 0.266 RESID 28 (K): H 7.170 7.170 7.639 -0.469 RESID 29 (A): N 122.000 122.000 121.918 0.082 RESID 29 (A): HA 4.090 4.090 4.084 0.006 RESID 29 (A): CA 54.700 54.700 54.588 0.112 RESID 29 (A): CB 17.500 17.500 18.219 -0.719 RESID 29 (A): H 7.200 7.200 7.180 0.020 RESID 30 (F): N 119.600 119.600 118.727 0.873 RESID 30 (F): HA 4.780 4.780 4.173 0.607 RESID 30 (F): CA 56.600 56.600 60.972 -4.372 RESID 30 (F): CB 37.400 37.400 38.572 -1.172 RESID 30 (F): H 8.610 8.610 8.534 0.076 RESID 31 (K): N 122.800 122.800 118.745 4.055 RESID 31 (K): HA 4.090 4.090 3.466 0.624 RESID 31 (K): CA 59.700 59.700 59.395 0.305 RESID 31 (K): CB 31.600 31.600 31.952 -0.352 RESID 31 (K): H 9.030 9.030 8.153 0.877 RESID 32 (Q): N 119.600 119.600 118.758 0.842 RESID 32 (Q): HA 4.030 4.030 3.999 0.031 RESID 32 (Q): CA 58.700 58.700 59.440 -0.740 RESID 32 (Q): CB 28.100 28.100 28.339 -0.239 RESID 32 (Q): H 7.510 7.510 7.630 -0.120 RESID 33 (Y): N 120.400 120.400 120.551 -0.151 RESID 33 (Y): HA 4.250 4.250 4.063 0.187 RESID 33 (Y): CA 61.800 61.800 61.283 0.517 RESID 33 (Y): CB 38.700 38.700 38.154 0.546 RESID 33 (Y): H 8.080 8.080 7.640 0.440 RESID 34 (A): N 122.300 122.300 120.463 1.837 RESID 34 (A): HA 3.780 3.780 3.881 -0.101 RESID 34 (A): CA 56.100 56.100 55.462 0.638 RESID 34 (A): CB 17.700 17.700 18.396 -0.696 RESID 34 (A): H 9.210 9.210 7.970 1.240 RESID 35 (N): N 117.700 117.700 117.061 0.639 RESID 35 (N): HA 4.460 4.460 4.434 0.026 RESID 35 (N): CA 57.000 57.000 56.044 0.956 RESID 35 (N): CB 39.000 39.000 37.957 1.043 RESID 35 (N): H 8.390 8.390 8.126 0.264 RESID 36 (D): N 121.100 121.100 119.695 1.405 RESID 36 (D): HA 4.360 4.360 4.443 -0.083 RESID 36 (D): CA 56.700 56.700 56.395 0.305 RESID 36 (D): CB 40.000 40.000 40.626 -0.626 RESID 36 (D): H 8.830 8.830 8.582 0.248 RESID 37 (N): N 115.200 115.200 114.673 0.527 RESID 37 (N): HA 4.610 4.610 4.617 -0.007 RESID 37 (N): CA 53.700 53.700 53.534 0.166 RESID 37 (N): CB 40.000 40.000 39.739 0.261 RESID 37 (N): H 7.390 7.390 7.902 -0.512 RESID 38 (G): N 108.200 108.200 107.287 0.913 RESID 38 (G): CA 46.400 46.400 45.479 0.921 RESID 38 (G): H 7.800 7.800 8.070 -0.270 RESID 39 (V): N 120.800 120.800 121.362 -0.562 RESID 39 (V): HA 4.140 4.140 4.300 -0.160 RESID 39 (V): CA 61.700 61.700 62.271 -0.571 RESID 39 (V): CB 33.300 33.300 32.756 0.544 RESID 39 (V): H 8.120 8.120 7.882 0.238 RESID 40 (D): N 128.000 128.000 124.963 3.037 RESID 40 (D): HA 4.890 4.890 4.927 -0.037 RESID 40 (D): CA 52.800 52.800 53.206 -0.406 RESID 40 (D): CB 43.100 43.100 43.760 -0.660 RESID 40 (D): H 8.770 8.770 7.953 0.817 RESID 41 (G): N 107.100 107.100 109.071 -1.971 RESID 41 (G): CA 45.400 45.400 45.124 0.276 RESID 41 (G): H 7.910 7.910 8.484 -0.574 RESID 42 (V): N 120.300 120.300 122.580 -2.280 RESID 42 (V): HA 4.380 4.380 4.487 -0.107 RESID 42 (V): CA 62.100 62.100 61.697 0.403 RESID 42 (V): CB 33.400 33.400 32.935 0.465 RESID 42 (V): H 8.250 8.250 8.190 0.060 RESID 43 (W): N 130.700 130.700 129.031 1.669 RESID 43 (W): HA 5.360 5.360 5.718 -0.358 RESID 43 (W): CA 57.600 57.600 55.734 1.866 RESID 43 (W): CB 30.200 30.200 32.133 -1.933 RESID 43 (W): H 9.360 9.360 8.570 0.790 RESID 44 (T): N 114.500 114.500 112.769 1.731 RESID 44 (T): HA 4.830 4.830 4.806 0.024 RESID 44 (T): CA 60.300 60.300 60.496 -0.196 RESID 44 (T): CB 72.100 72.100 71.570 0.530 RESID 44 (T): H 9.400 9.400 8.824 0.576 RESID 45 (Y): N 120.100 120.100 122.141 -2.041 RESID 45 (Y): HA 4.970 4.970 4.633 0.337 RESID 45 (Y): CA 57.000 57.000 57.444 -0.445 RESID 45 (Y): CB 41.600 41.600 41.911 -0.311 RESID 45 (Y): H 8.580 8.580 8.483 0.097 RESID 46 (D): N 128.300 128.300 127.966 0.334 RESID 46 (D): HA 4.580 4.580 4.528 0.052 RESID 46 (D): CA 51.900 51.900 51.899 0.001 RESID 46 (D): CB 43.100 43.100 41.882 1.218 RESID 46 (D): H 7.580 7.580 7.860 -0.280 RESID 47 (D): N 124.800 124.800 125.649 -0.849 RESID 47 (D): HA 4.110 4.110 4.227 -0.117 RESID 47 (D): CA 56.500 56.500 56.364 0.137 RESID 47 (D): CB 42.100 42.100 40.503 1.597 RESID 47 (D): H 8.590 8.590 7.989 0.601 RESID 48 (A): N 119.700 119.700 122.519 -2.819 RESID 48 (A): HA 4.090 4.090 4.042 0.048 RESID 48 (A): CA 55.000 55.000 54.503 0.497 RESID 48 (A): CB 18.300 18.300 18.750 -0.450 RESID 48 (A): H 8.340 8.340 7.668 0.672 RESID 49 (T): N 103.200 103.200 106.870 -3.670 RESID 49 (T): HA 4.390 4.390 4.534 -0.144 RESID 49 (T): CA 60.200 60.200 60.515 -0.315 RESID 49 (T): CB 70.000 70.000 69.430 0.570 RESID 49 (T): H 7.000 7.000 7.708 -0.708 RESID 50 (K): N 123.100 123.100 119.957 3.143 RESID 50 (K): HA 4.190 4.190 3.969 0.221 RESID 50 (K): CA 56.600 56.600 57.551 -0.951 RESID 50 (K): CB 28.600 28.600 29.896 -1.296 RESID 50 (K): H 7.860 7.860 7.817 0.043 RESID 51 (T): N 111.200 111.200 114.012 -2.812 RESID 51 (T): HA 5.490 5.490 5.246 0.244 RESID 51 (T): CA 62.300 62.300 61.789 0.511 RESID 51 (T): CB 72.100 72.100 71.916 0.184 RESID 51 (T): H 7.390 7.390 7.279 0.111 RESID 52 (F): N 131.000 131.000 125.010 5.990 RESID 52 (F): HA 5.630 5.630 5.034 0.596 RESID 52 (F): CA 57.300 57.300 56.298 1.002 RESID 52 (F): CB 42.600 42.600 41.513 1.087 RESID 52 (F): H 10.390 10.390 9.217 1.173 RESID 53 (T): N 117.400 117.400 115.247 2.153 RESID 53 (T): HA 5.270 5.270 4.465 0.805 RESID 53 (T): CA 61.200 61.200 61.820 -0.620 RESID 53 (T): CB 71.000 71.000 70.820 0.179 RESID 53 (T): H 9.180 9.180 8.456 0.724 RESID 54 (V): N 123.000 123.000 126.611 -3.611 RESID 54 (V): HA 4.460 4.460 4.025 0.435 RESID 54 (V): CA 58.100 58.100 58.933 -0.833 RESID 54 (V): CB 32.300 32.300 33.328 -1.028 RESID 54 (V): H 8.280 8.280 7.672 0.608 RESID 55 (T): N 123.900 123.900 122.869 1.031 RESID 55 (T): HA 4.700 4.700 4.707 -0.007 RESID 55 (T): CA 61.200 61.200 59.760 1.440 RESID 55 (T): CB 70.700 70.700 70.673 0.027 RESID 55 (T): H 8.320 8.320 7.895 0.425 N HA C CA CB H RESID 3 (Y): 1.560 0.000 ----- 0.126 3.160 -0.114 RESID 4 (K): 0.024 0.305 ----- 0.193 0.315 0.477 RESID 5 (L): -0.315 0.152 ----- -0.659 -3.943 0.005 RESID 6 (V): 1.736 -0.135 ----- 0.567 -0.525 1.014 RESID 7 (I): -3.748 -0.044 ----- -0.509 0.820 0.388 RESID 8 (N): 1.135 0.296 ----- -1.501 -0.430 1.052 RESID 9 (G): 3.188 ----- ----- 0.430 ----- -0.348 RESID 10 (K): -1.061 0.067 ----- 0.430 0.458 0.878 RESID 11 (T): 1.294 0.062 ----- 0.105 0.314 1.118 RESID 12 (L): 1.816 -0.117 ----- 0.660 0.189 -0.255 RESID 13 (K): -2.616 0.119 ----- -1.442 -0.362 -0.406 RESID 14 (G): -2.457 ----- ----- -0.456 ----- -0.392 RESID 15 (E): -0.729 0.840 ----- -1.142 0.459 -0.036 RESID 16 (T): 0.115 0.143 ----- -0.961 0.133 0.482 RESID 17 (T): -3.379 0.332 ----- -0.308 0.805 -0.054 RESID 18 (T): 0.154 0.009 ----- 0.529 -1.393 0.240 RESID 19 (K): 1.558 0.641 ----- -0.038 -0.568 -0.428 RESID 20 (A): -2.459 0.130 ----- -0.324 2.100 0.916 RESID 21 (V): -0.523 0.282 ----- -1.062 1.003 0.012 RESID 22 (D): 0.457 -0.140 ----- -0.023 -0.233 -0.449 RESID 23 (A): 0.165 -0.516 ----- 0.625 -1.284 -0.364 RESID 24 (E): -1.137 -0.171 ----- 0.989 -0.304 0.368 RESID 25 (T): 2.009 -0.283 ----- 0.861 -0.887 -0.418 RESID 26 (A): 2.866 -0.779 ----- 0.244 -0.761 -0.300 RESID 27 (E): -0.948 -1.064 ----- -0.121 0.032 0.584 RESID 28 (K): -2.228 -0.272 ----- 0.103 0.266 -0.469 RESID 29 (A): 0.082 0.006 ----- 0.112 -0.719 0.020 RESID 30 (F): 0.873 0.607 ----- -4.372 -1.172 0.076 RESID 31 (K): 4.055 0.624 ----- 0.305 -0.352 0.877 RESID 32 (Q): 0.842 0.031 ----- -0.740 -0.239 -0.120 RESID 33 (Y): -0.151 0.187 ----- 0.517 0.546 0.440 RESID 34 (A): 1.837 -0.101 ----- 0.638 -0.696 1.240 RESID 35 (N): 0.639 0.026 ----- 0.956 1.043 0.264 RESID 36 (D): 1.405 -0.083 ----- 0.305 -0.626 0.248 RESID 37 (N): 0.527 -0.007 ----- 0.166 0.261 -0.512 RESID 38 (G): 0.913 ----- ----- 0.921 ----- -0.270 RESID 39 (V): -0.562 -0.160 ----- -0.571 0.544 0.238 RESID 40 (D): 3.037 -0.037 ----- -0.406 -0.660 0.817 RESID 41 (G): -1.971 ----- ----- 0.276 ----- -0.574 RESID 42 (V): -2.280 -0.107 ----- 0.403 0.465 0.060 RESID 43 (W): 1.669 -0.358 ----- 1.866 -1.933 0.790 RESID 44 (T): 1.731 0.024 ----- -0.196 0.530 0.576 RESID 45 (Y): -2.041 0.337 ----- -0.445 -0.311 0.097 RESID 46 (D): 0.334 0.052 ----- 0.001 1.218 -0.280 RESID 47 (D): -0.849 -0.117 ----- 0.137 1.597 0.601 RESID 48 (A): -2.819 0.048 ----- 0.497 -0.450 0.672 RESID 49 (T): -3.670 -0.144 ----- -0.315 0.570 -0.708 RESID 50 (K): 3.143 0.221 ----- -0.951 -1.296 0.043 RESID 51 (T): -2.812 0.244 ----- 0.511 0.184 0.111 RESID 52 (F): 5.990 0.596 ----- 1.002 1.087 1.173 RESID 53 (T): 2.153 0.805 ----- -0.620 0.179 0.724 RESID 54 (V): -3.611 0.435 ----- -0.833 -1.028 0.608 RESID 55 (T): 1.031 -0.007 ----- 1.440 0.027 0.425 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 53 Average Difference: -0.113 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 58 Average Difference: -0.072 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 54 Average Difference: 0.033 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 50 Average Difference: 0.052 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 54 Average Difference: -0.212 +/- 0.518 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.760 0.290 RESID 2 (Q): CA 55.600 55.600 55.287 0.313 RESID 2 (Q): CB 30.700 30.700 31.096 -0.396 RESID 2 (Q): H 8.410 8.410 8.287 0.123 RESID 3 (Y): N 124.000 124.000 123.945 0.055 RESID 3 (Y): HA 5.360 5.360 4.886 0.474 RESID 3 (Y): CA 57.100 57.100 57.543 -0.443 RESID 3 (Y): CB 43.600 43.600 40.544 3.056 RESID 3 (Y): H 9.070 9.070 9.016 0.054 RESID 4 (K): N 122.500 122.500 123.447 -0.947 RESID 4 (K): HA 5.220 5.220 4.774 0.446 RESID 4 (K): CA 55.000 55.000 54.893 0.107 RESID 4 (K): CB 36.000 36.000 33.862 2.138 RESID 4 (K): H 9.100 9.100 8.872 0.228 RESID 5 (L): N 126.400 126.400 130.222 -3.822 RESID 5 (L): HA 4.970 4.970 5.358 -0.388 RESID 5 (L): CA 52.800 52.800 53.620 -0.820 RESID 5 (L): CB 42.600 42.600 44.787 -2.187 RESID 5 (L): H 8.620 8.620 8.894 -0.274 RESID 6 (V): N 127.000 127.000 128.244 -1.244 RESID 6 (V): HA 4.160 4.160 4.317 -0.157 RESID 6 (V): CA 62.300 62.300 61.391 0.909 RESID 6 (V): CB 32.700 32.700 32.791 -0.091 RESID 6 (V): H 9.190 9.190 9.237 -0.047 RESID 7 (I): N 125.400 125.400 128.936 -3.536 RESID 7 (I): HA 4.090 4.090 4.296 -0.206 RESID 7 (I): CA 60.700 60.700 60.774 -0.074 RESID 7 (I): CB 39.000 39.000 38.807 0.193 RESID 7 (I): H 8.800 8.800 7.970 0.830 RESID 8 (N): N 128.900 128.900 126.822 2.078 RESID 8 (N): HA 5.280 5.280 5.028 0.252 RESID 8 (N): CA 50.800 50.800 52.359 -1.559 RESID 8 (N): CB 38.100 38.100 39.395 -1.295 RESID 8 (N): H 8.990 8.990 8.833 0.157 RESID 9 (G): N 110.200 110.200 108.878 1.322 RESID 9 (G): CA 44.700 44.700 44.167 0.533 RESID 9 (G): H 7.920 7.920 8.391 -0.471 RESID 10 (K): N 120.700 120.700 122.161 -1.461 RESID 10 (K): HA 4.060 4.060 4.015 0.045 RESID 10 (K): CA 59.200 59.200 59.391 -0.191 RESID 10 (K): CB 32.900 32.900 32.271 0.629 RESID 10 (K): H 9.520 9.520 8.766 0.754 RESID 11 (T): N 108.900 108.900 109.217 -0.317 RESID 11 (T): HA 4.360 4.360 4.348 0.012 RESID 11 (T): CA 62.000 62.000 63.111 -1.111 RESID 11 (T): CB 69.800 69.800 68.945 0.855 RESID 11 (T): H 8.790 8.790 7.728 1.062 RESID 12 (L): N 125.700 125.700 123.792 1.908 RESID 12 (L): HA 4.440 4.440 4.593 -0.153 RESID 12 (L): CA 55.000 55.000 54.195 0.805 RESID 12 (L): CB 43.300 43.300 43.635 -0.335 RESID 12 (L): H 7.580 7.580 7.755 -0.175 RESID 13 (K): N 123.500 123.500 126.048 -2.548 RESID 13 (K): HA 5.120 5.120 4.809 0.311 RESID 13 (K): CA 53.900 53.900 55.540 -1.640 RESID 13 (K): CB 34.800 34.800 34.513 0.287 RESID 13 (K): H 8.140 8.140 8.580 -0.440 RESID 14 (G): N 109.100 109.100 111.763 -2.663 RESID 14 (G): CA 45.200 45.200 45.014 0.186 RESID 14 (G): H 8.340 8.340 8.314 0.026 RESID 15 (E): N 118.200 118.200 118.472 -0.272 RESID 15 (E): HA 5.600 5.600 5.156 0.444 RESID 15 (E): CA 54.500 54.500 55.876 -1.376 RESID 15 (E): CB 33.800 33.800 33.186 0.614 RESID 15 (E): H 8.390 8.390 8.493 -0.103 RESID 16 (T): N 115.600 115.600 113.522 2.078 RESID 16 (T): HA 4.730 4.730 4.592 0.138 RESID 16 (T): CA 60.600 60.600 61.751 -1.151 RESID 16 (T): CB 69.500 69.500 70.320 -0.820 RESID 16 (T): H 8.820 8.820 8.440 0.380 RESID 17 (T): N 111.800 111.800 114.896 -3.096 RESID 17 (T): HA 5.790 5.790 5.282 0.508 RESID 17 (T): CA 59.800 59.800 60.762 -0.962 RESID 17 (T): CB 73.100 73.100 72.007 1.093 RESID 17 (T): H 8.140 8.140 8.304 -0.164 RESID 18 (T): N 115.100 115.100 114.677 0.423 RESID 18 (T): HA 4.640 4.640 4.523 0.117 RESID 18 (T): CA 61.900 61.900 61.126 0.774 RESID 18 (T): CB 70.000 70.000 69.474 0.526 RESID 18 (T): H 8.930 8.930 8.422 0.508 RESID 19 (K): N 124.300 124.300 127.582 -3.282 RESID 19 (K): HA 5.330 5.330 4.973 0.357 RESID 19 (K): CA 55.000 55.000 55.403 -0.403 RESID 19 (K): CB 33.800 33.800 32.786 1.014 RESID 19 (K): H 7.950 7.950 8.309 -0.359 RESID 20 (A): N 124.600 124.600 128.412 -3.812 RESID 20 (A): HA 4.780 4.780 4.586 0.194 RESID 20 (A): CA 50.900 50.900 50.846 0.054 RESID 20 (A): CB 23.800 23.800 21.359 2.441 RESID 20 (A): H 9.110 9.110 8.231 0.879 RESID 21 (V): N 115.300 115.300 115.554 -0.254 RESID 21 (V): HA 4.110 4.110 3.802 0.308 RESID 21 (V): CA 63.300 63.300 64.262 -0.962 RESID 21 (V): CB 32.200 32.200 31.654 0.546 RESID 21 (V): H 8.480 8.480 8.508 -0.028 RESID 22 (D): N 115.200 115.200 114.404 0.796 RESID 22 (D): HA 4.710 4.710 5.015 -0.305 RESID 22 (D): CA 52.400 52.400 52.730 -0.330 RESID 22 (D): CB 42.200 42.200 42.040 0.160 RESID 22 (D): H 7.310 7.310 7.558 -0.248 RESID 23 (A): N 121.000 121.000 121.778 -0.778 RESID 23 (A): HA 3.340 3.340 3.771 -0.431 RESID 23 (A): CA 54.900 54.900 55.008 -0.108 RESID 23 (A): CB 17.500 17.500 18.443 -0.943 RESID 23 (A): H 8.370 8.370 8.693 -0.323 RESID 24 (E): N 118.900 118.900 119.179 -0.279 RESID 24 (E): HA 3.860 3.860 3.916 -0.056 RESID 24 (E): CA 59.700 59.700 59.017 0.683 RESID 24 (E): CB 29.100 29.100 28.261 0.840 RESID 24 (E): H 8.410 8.410 8.804 -0.394 RESID 25 (T): N 117.400 117.400 116.421 0.979 RESID 25 (T): HA 3.670 3.670 4.070 -0.400 RESID 25 (T): CA 66.800 66.800 65.337 1.463 RESID 25 (T): CB 68.000 68.000 68.858 -0.858 RESID 25 (T): H 8.380 8.380 7.557 0.823 RESID 26 (A): N 125.100 125.100 124.360 0.740 RESID 26 (A): HA 3.190 3.190 3.638 -0.448 RESID 26 (A): CA 55.000 55.000 54.598 0.402 RESID 26 (A): CB 17.300 17.300 17.532 -0.232 RESID 26 (A): H 7.220 7.220 7.440 -0.220 RESID 27 (E): N 117.400 117.400 118.083 -0.683 RESID 27 (E): HA 2.590 2.590 3.840 -1.250 RESID 27 (E): CA 59.700 59.700 59.863 -0.163 RESID 27 (E): CB 29.200 29.200 29.428 -0.228 RESID 27 (E): H 8.370 8.370 8.519 -0.149 RESID 28 (K): N 116.300 116.300 118.391 -2.091 RESID 28 (K): HA 3.670 3.670 3.977 -0.307 RESID 28 (K): CA 59.600 59.600 59.075 0.525 RESID 28 (K): CB 32.200 32.200 31.616 0.584 RESID 28 (K): H 7.170 7.170 7.559 -0.389 RESID 29 (A): N 122.000 122.000 121.363 0.637 RESID 29 (A): HA 4.090 4.090 4.132 -0.042 RESID 29 (A): CA 54.700 54.700 54.402 0.298 RESID 29 (A): CB 17.500 17.500 18.162 -0.662 RESID 29 (A): H 7.200 7.200 7.132 0.068 RESID 30 (F): N 119.600 119.600 118.550 1.050 RESID 30 (F): HA 4.780 4.780 4.267 0.513 RESID 30 (F): CA 56.600 56.600 60.420 -3.820 RESID 30 (F): CB 37.400 37.400 38.562 -1.162 RESID 30 (F): H 8.610 8.610 8.230 0.380 RESID 31 (K): N 122.800 122.800 118.853 3.947 RESID 31 (K): HA 4.090 4.090 3.954 0.136 RESID 31 (K): CA 59.700 59.700 59.482 0.218 RESID 31 (K): CB 31.600 31.600 31.570 0.030 RESID 31 (K): H 9.030 9.030 8.661 0.369 RESID 32 (Q): N 119.600 119.600 118.204 1.396 RESID 32 (Q): HA 4.030 4.030 4.043 -0.013 RESID 32 (Q): CA 58.700 58.700 59.305 -0.605 RESID 32 (Q): CB 28.100 28.100 28.395 -0.295 RESID 32 (Q): H 7.510 7.510 7.811 -0.301 RESID 33 (Y): N 120.400 120.400 121.179 -0.779 RESID 33 (Y): HA 4.250 4.250 4.304 -0.054 RESID 33 (Y): CA 61.800 61.800 61.033 0.767 RESID 33 (Y): CB 38.700 38.700 38.329 0.371 RESID 33 (Y): H 8.080 8.080 7.893 0.187 RESID 34 (A): N 122.300 122.300 120.856 1.444 RESID 34 (A): HA 3.780 3.780 3.863 -0.083 RESID 34 (A): CA 56.100 56.100 55.386 0.714 RESID 34 (A): CB 17.700 17.700 18.300 -0.600 RESID 34 (A): H 9.210 9.210 8.289 0.921 RESID 35 (N): N 117.700 117.700 117.298 0.402 RESID 35 (N): HA 4.460 4.460 4.511 -0.051 RESID 35 (N): CA 57.000 57.000 55.944 1.056 RESID 35 (N): CB 39.000 39.000 38.067 0.933 RESID 35 (N): H 8.390 8.390 8.333 0.057 RESID 36 (D): N 121.100 121.100 120.594 0.506 RESID 36 (D): HA 4.360 4.360 4.395 -0.035 RESID 36 (D): CA 56.700 56.700 56.711 -0.011 RESID 36 (D): CB 40.000 40.000 40.057 -0.057 RESID 36 (D): H 8.830 8.830 8.266 0.564 RESID 37 (N): N 115.200 115.200 114.835 0.365 RESID 37 (N): HA 4.610 4.610 4.705 -0.095 RESID 37 (N): CA 53.700 53.700 53.438 0.262 RESID 37 (N): CB 40.000 40.000 39.187 0.813 RESID 37 (N): H 7.390 7.390 7.858 -0.468 RESID 38 (G): N 108.200 108.200 107.421 0.779 RESID 38 (G): CA 46.400 46.400 45.631 0.769 RESID 38 (G): H 7.800 7.800 7.937 -0.137 RESID 39 (V): N 120.800 120.800 120.510 0.290 RESID 39 (V): HA 4.140 4.140 4.306 -0.166 RESID 39 (V): CA 61.700 61.700 61.769 -0.069 RESID 39 (V): CB 33.300 33.300 32.611 0.689 RESID 39 (V): H 8.120 8.120 8.093 0.027 RESID 40 (D): N 128.000 128.000 128.543 -0.543 RESID 40 (D): HA 4.890 4.890 5.049 -0.159 RESID 40 (D): CA 52.800 52.800 52.800 0.000 RESID 40 (D): CB 43.100 43.100 44.820 -1.720 RESID 40 (D): H 8.770 8.770 8.120 0.650 RESID 41 (G): N 107.100 107.100 108.908 -1.808 RESID 41 (G): CA 45.400 45.400 45.535 -0.135 RESID 41 (G): H 7.910 7.910 8.346 -0.436 RESID 42 (V): N 120.300 120.300 122.705 -2.405 RESID 42 (V): HA 4.380 4.380 4.541 -0.161 RESID 42 (V): CA 62.100 62.100 61.352 0.748 RESID 42 (V): CB 33.400 33.400 32.770 0.630 RESID 42 (V): H 8.250 8.250 8.165 0.085 RESID 43 (W): N 130.700 130.700 127.995 2.705 RESID 43 (W): HA 5.360 5.360 5.445 -0.085 RESID 43 (W): CA 57.600 57.600 55.519 2.081 RESID 43 (W): CB 30.200 30.200 32.171 -1.971 RESID 43 (W): H 9.360 9.360 8.656 0.704 RESID 44 (T): N 114.500 114.500 117.285 -2.785 RESID 44 (T): HA 4.830 4.830 4.597 0.233 RESID 44 (T): CA 60.300 60.300 61.624 -1.324 RESID 44 (T): CB 72.100 72.100 70.430 1.670 RESID 44 (T): H 9.400 9.400 8.556 0.844 RESID 45 (Y): N 120.100 120.100 128.347 -8.247 RESID 45 (Y): HA 4.970 4.970 4.542 0.428 RESID 45 (Y): CA 57.000 57.000 55.296 1.704 RESID 45 (Y): CB 41.600 41.600 39.785 1.815 RESID 45 (Y): H 8.580 8.580 8.682 -0.102 RESID 46 (D): N 128.300 128.300 129.424 -1.124 RESID 46 (D): HA 4.580 4.580 4.534 0.046 RESID 46 (D): CA 51.900 51.900 51.968 -0.068 RESID 46 (D): CB 43.100 43.100 41.432 1.668 RESID 46 (D): H 7.580 7.580 8.054 -0.474 RESID 47 (D): N 124.800 124.800 124.906 -0.106 RESID 47 (D): HA 4.110 4.110 4.311 -0.201 RESID 47 (D): CA 56.500 56.500 56.910 -0.410 RESID 47 (D): CB 42.100 42.100 40.335 1.765 RESID 47 (D): H 8.590 8.590 8.114 0.476 RESID 48 (A): N 119.700 119.700 122.471 -2.771 RESID 48 (A): HA 4.090 4.090 4.071 0.019 RESID 48 (A): CA 55.000 55.000 54.291 0.709 RESID 48 (A): CB 18.300 18.300 18.976 -0.676 RESID 48 (A): H 8.340 8.340 7.788 0.552 RESID 49 (T): N 103.200 103.200 110.393 -7.193 RESID 49 (T): HA 4.390 4.390 4.465 -0.075 RESID 49 (T): CA 60.200 60.200 61.159 -0.959 RESID 49 (T): CB 70.000 70.000 68.582 1.418 RESID 49 (T): H 7.000 7.000 7.922 -0.922 RESID 50 (K): N 123.100 123.100 121.882 1.218 RESID 50 (K): HA 4.190 4.190 4.050 0.140 RESID 50 (K): CA 56.600 56.600 57.721 -1.121 RESID 50 (K): CB 28.600 28.600 30.584 -1.984 RESID 50 (K): H 7.860 7.860 7.690 0.170 RESID 51 (T): N 111.200 111.200 114.774 -3.574 RESID 51 (T): HA 5.490 5.490 5.211 0.279 RESID 51 (T): CA 62.300 62.300 62.468 -0.168 RESID 51 (T): CB 72.100 72.100 70.491 1.609 RESID 51 (T): H 7.390 7.390 7.464 -0.074 RESID 52 (F): N 131.000 131.000 126.931 4.069 RESID 52 (F): HA 5.630 5.630 5.555 0.075 RESID 52 (F): CA 57.300 57.300 56.318 0.982 RESID 52 (F): CB 42.600 42.600 42.707 -0.107 RESID 52 (F): H 10.390 10.390 9.602 0.788 RESID 53 (T): N 117.400 117.400 119.482 -2.082 RESID 53 (T): HA 5.270 5.270 5.156 0.114 RESID 53 (T): CA 61.200 61.200 60.733 0.467 RESID 53 (T): CB 71.000 71.000 70.754 0.246 RESID 53 (T): H 9.180 9.180 8.624 0.556 RESID 54 (V): N 123.000 123.000 123.280 -0.280 RESID 54 (V): HA 4.460 4.460 3.773 0.687 RESID 54 (V): CA 58.100 58.100 60.926 -2.826 RESID 54 (V): CB 32.300 32.300 33.648 -1.348 RESID 54 (V): H 8.280 8.280 8.297 -0.017 RESID 55 (T): N 123.900 123.900 121.157 2.743 RESID 55 (T): HA 4.700 4.700 4.718 -0.018 RESID 55 (T): CA 61.200 61.200 59.950 1.250 RESID 55 (T): CB 70.700 70.700 70.720 -0.020 RESID 55 (T): H 8.320 8.320 7.858 0.462 N HA C CA CB H RESID 3 (Y): 0.055 0.474 ----- -0.443 3.056 0.054 RESID 4 (K): -0.947 0.446 ----- 0.107 2.138 0.228 RESID 5 (L): -3.822 -0.388 ----- -0.820 -2.187 -0.274 RESID 6 (V): -1.244 -0.157 ----- 0.909 -0.091 -0.047 RESID 7 (I): -3.536 -0.206 ----- -0.074 0.193 0.830 RESID 8 (N): 2.078 0.252 ----- -1.559 -1.295 0.157 RESID 9 (G): 1.322 ----- ----- 0.533 ----- -0.471 RESID 10 (K): -1.461 0.045 ----- -0.191 0.629 0.754 RESID 11 (T): -0.317 0.012 ----- -1.111 0.855 1.062 RESID 12 (L): 1.908 -0.153 ----- 0.805 -0.335 -0.175 RESID 13 (K): -2.548 0.311 ----- -1.640 0.287 -0.440 RESID 14 (G): -2.663 ----- ----- 0.186 ----- 0.026 RESID 15 (E): -0.272 0.444 ----- -1.376 0.614 -0.103 RESID 16 (T): 2.078 0.138 ----- -1.151 -0.820 0.380 RESID 17 (T): -3.096 0.508 ----- -0.962 1.093 -0.164 RESID 18 (T): 0.423 0.117 ----- 0.774 0.526 0.508 RESID 19 (K): -3.282 0.357 ----- -0.403 1.014 -0.359 RESID 20 (A): -3.812 0.194 ----- 0.054 2.441 0.879 RESID 21 (V): -0.254 0.308 ----- -0.962 0.546 -0.028 RESID 22 (D): 0.796 -0.305 ----- -0.330 0.160 -0.248 RESID 23 (A): -0.778 -0.431 ----- -0.108 -0.943 -0.323 RESID 24 (E): -0.279 -0.056 ----- 0.683 0.840 -0.394 RESID 25 (T): 0.979 -0.400 ----- 1.463 -0.858 0.823 RESID 26 (A): 0.740 -0.448 ----- 0.402 -0.232 -0.220 RESID 27 (E): -0.683 -1.250 ----- -0.163 -0.228 -0.149 RESID 28 (K): -2.091 -0.307 ----- 0.525 0.584 -0.389 RESID 29 (A): 0.637 -0.042 ----- 0.298 -0.662 0.068 RESID 30 (F): 1.050 0.513 ----- -3.820 -1.162 0.380 RESID 31 (K): 3.947 0.136 ----- 0.218 0.030 0.369 RESID 32 (Q): 1.396 -0.013 ----- -0.605 -0.295 -0.301 RESID 33 (Y): -0.779 -0.054 ----- 0.767 0.371 0.187 RESID 34 (A): 1.444 -0.083 ----- 0.714 -0.600 0.921 RESID 35 (N): 0.402 -0.051 ----- 1.056 0.933 0.057 RESID 36 (D): 0.506 -0.035 ----- -0.011 -0.057 0.564 RESID 37 (N): 0.365 -0.095 ----- 0.262 0.813 -0.468 RESID 38 (G): 0.779 ----- ----- 0.769 ----- -0.137 RESID 39 (V): 0.290 -0.166 ----- -0.069 0.689 0.027 RESID 40 (D): -0.543 -0.159 ----- 0.000 -1.720 0.650 RESID 41 (G): -1.808 ----- ----- -0.135 ----- -0.436 RESID 42 (V): -2.405 -0.161 ----- 0.748 0.630 0.085 RESID 43 (W): 2.705 -0.085 ----- 2.081 -1.971 0.704 RESID 44 (T): -2.785 0.233 ----- -1.324 1.670 0.844 RESID 45 (Y): -8.247 0.428 ----- 1.704 1.815 -0.102 RESID 46 (D): -1.124 0.046 ----- -0.068 1.668 -0.474 RESID 47 (D): -0.106 -0.201 ----- -0.410 1.765 0.476 RESID 48 (A): -2.771 0.019 ----- 0.709 -0.676 0.552 RESID 49 (T): -7.193 -0.075 ----- -0.959 1.418 -0.922 RESID 50 (K): 1.218 0.140 ----- -1.121 -1.984 0.170 RESID 51 (T): -3.574 0.279 ----- -0.168 1.609 -0.074 RESID 52 (F): 4.069 0.075 ----- 0.982 -0.107 0.788 RESID 53 (T): -2.082 0.114 ----- 0.467 0.246 0.556 RESID 54 (V): -0.280 0.687 ----- -2.826 -1.348 -0.017 RESID 55 (T): 2.743 -0.018 ----- 1.250 -0.020 0.462 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 53 Average Difference: 0.620 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 58 Average Difference: -0.023 +/- 0.322 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: 1.048 ppm Count: 54 Average Difference: 0.075 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 50 Average Difference: -0.213 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 54 Average Difference: -0.129 +/- 0.458 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.537 0.513 RESID 2 (Q): CA 55.600 55.600 54.631 0.969 RESID 2 (Q): CB 30.700 30.700 30.095 0.605 RESID 2 (Q): H 8.410 8.410 8.109 0.301 RESID 3 (Y): N 124.000 124.000 123.370 0.630 RESID 3 (Y): HA 5.360 5.360 5.175 0.185 RESID 3 (Y): CA 57.100 57.100 57.019 0.081 RESID 3 (Y): CB 43.600 43.600 42.229 1.371 RESID 3 (Y): H 9.070 9.070 9.058 0.012 RESID 4 (K): N 122.500 122.500 121.622 0.878 RESID 4 (K): HA 5.220 5.220 5.211 0.009 RESID 4 (K): CA 55.000 55.000 55.307 -0.307 RESID 4 (K): CB 36.000 36.000 36.799 -0.799 RESID 4 (K): H 9.100 9.100 8.571 0.529 RESID 5 (L): N 126.400 126.400 125.374 1.026 RESID 5 (L): HA 4.970 4.970 4.747 0.223 RESID 5 (L): CA 52.800 52.800 53.274 -0.474 RESID 5 (L): CB 42.600 42.600 46.670 -4.070 RESID 5 (L): H 8.620 8.620 9.141 -0.521 RESID 6 (V): N 127.000 127.000 124.870 2.130 RESID 6 (V): HA 4.160 4.160 4.316 -0.156 RESID 6 (V): CA 62.300 62.300 61.642 0.659 RESID 6 (V): CB 32.700 32.700 33.130 -0.430 RESID 6 (V): H 9.190 9.190 8.161 1.029 RESID 7 (I): N 125.400 125.400 129.306 -3.906 RESID 7 (I): HA 4.090 4.090 4.053 0.037 RESID 7 (I): CA 60.700 60.700 61.321 -0.621 RESID 7 (I): CB 39.000 39.000 38.089 0.911 RESID 7 (I): H 8.800 8.800 8.816 -0.016 RESID 8 (N): N 128.900 128.900 127.559 1.341 RESID 8 (N): HA 5.280 5.280 5.000 0.280 RESID 8 (N): CA 50.800 50.800 52.319 -1.519 RESID 8 (N): CB 38.100 38.100 38.877 -0.777 RESID 8 (N): H 8.990 8.990 8.025 0.965 RESID 9 (G): N 110.200 110.200 107.420 2.780 RESID 9 (G): CA 44.700 44.700 44.245 0.455 RESID 9 (G): H 7.920 7.920 8.321 -0.401 RESID 10 (K): N 120.700 120.700 122.967 -2.267 RESID 10 (K): HA 4.060 4.060 4.071 -0.011 RESID 10 (K): CA 59.200 59.200 58.841 0.359 RESID 10 (K): CB 32.900 32.900 32.587 0.313 RESID 10 (K): H 9.520 9.520 8.774 0.746 RESID 11 (T): N 108.900 108.900 107.910 0.990 RESID 11 (T): HA 4.360 4.360 4.392 -0.032 RESID 11 (T): CA 62.000 62.000 62.366 -0.366 RESID 11 (T): CB 69.800 69.800 70.121 -0.321 RESID 11 (T): H 8.790 8.790 7.632 1.158 RESID 12 (L): N 125.700 125.700 123.987 1.713 RESID 12 (L): HA 4.440 4.440 4.593 -0.153 RESID 12 (L): CA 55.000 55.000 54.249 0.751 RESID 12 (L): CB 43.300 43.300 43.408 -0.109 RESID 12 (L): H 7.580 7.580 7.978 -0.398 RESID 13 (K): N 123.500 123.500 126.182 -2.682 RESID 13 (K): HA 5.120 5.120 5.092 0.028 RESID 13 (K): CA 53.900 53.900 55.283 -1.383 RESID 13 (K): CB 34.800 34.800 35.063 -0.263 RESID 13 (K): H 8.140 8.140 8.536 -0.396 RESID 14 (G): N 109.100 109.100 112.152 -3.052 RESID 14 (G): CA 45.200 45.200 45.846 -0.646 RESID 14 (G): H 8.340 8.340 8.796 -0.456 RESID 15 (E): N 118.200 118.200 118.344 -0.144 RESID 15 (E): HA 5.600 5.600 5.106 0.494 RESID 15 (E): CA 54.500 54.500 55.528 -1.028 RESID 15 (E): CB 33.800 33.800 33.524 0.276 RESID 15 (E): H 8.390 8.390 8.528 -0.138 RESID 16 (T): N 115.600 115.600 113.877 1.723 RESID 16 (T): HA 4.730 4.730 4.681 0.049 RESID 16 (T): CA 60.600 60.600 62.053 -1.453 RESID 16 (T): CB 69.500 69.500 70.492 -0.992 RESID 16 (T): H 8.820 8.820 8.439 0.381 RESID 17 (T): N 111.800 111.800 114.258 -2.458 RESID 17 (T): HA 5.790 5.790 5.322 0.468 RESID 17 (T): CA 59.800 59.800 60.696 -0.896 RESID 17 (T): CB 73.100 73.100 72.442 0.658 RESID 17 (T): H 8.140 8.140 8.170 -0.030 RESID 18 (T): N 115.100 115.100 117.060 -1.960 RESID 18 (T): HA 4.640 4.640 4.410 0.230 RESID 18 (T): CA 61.900 61.900 62.176 -0.276 RESID 18 (T): CB 70.000 70.000 71.606 -1.606 RESID 18 (T): H 8.930 8.930 8.994 -0.064 RESID 19 (K): N 124.300 124.300 128.668 -4.368 RESID 19 (K): HA 5.330 5.330 4.956 0.374 RESID 19 (K): CA 55.000 55.000 55.449 -0.449 RESID 19 (K): CB 33.800 33.800 33.413 0.387 RESID 19 (K): H 7.950 7.950 8.582 -0.632 RESID 20 (A): N 124.600 124.600 128.683 -4.083 RESID 20 (A): HA 4.780 4.780 4.659 0.121 RESID 20 (A): CA 50.900 50.900 51.125 -0.225 RESID 20 (A): CB 23.800 23.800 21.492 2.308 RESID 20 (A): H 9.110 9.110 8.120 0.990 RESID 21 (V): N 115.300 115.300 119.555 -4.255 RESID 21 (V): HA 4.110 4.110 3.874 0.236 RESID 21 (V): CA 63.300 63.300 64.064 -0.764 RESID 21 (V): CB 32.200 32.200 31.995 0.205 RESID 21 (V): H 8.480 8.480 8.460 0.020 RESID 22 (D): N 115.200 115.200 115.967 -0.767 RESID 22 (D): HA 4.710 4.710 4.913 -0.203 RESID 22 (D): CA 52.400 52.400 52.783 -0.383 RESID 22 (D): CB 42.200 42.200 42.751 -0.551 RESID 22 (D): H 7.310 7.310 7.656 -0.346 RESID 23 (A): N 121.000 121.000 123.494 -2.494 RESID 23 (A): HA 3.340 3.340 3.578 -0.238 RESID 23 (A): CA 54.900 54.900 55.079 -0.179 RESID 23 (A): CB 17.500 17.500 18.579 -1.079 RESID 23 (A): H 8.370 8.370 8.608 -0.238 RESID 24 (E): N 118.900 118.900 116.127 2.773 RESID 24 (E): HA 3.860 3.860 3.948 -0.088 RESID 24 (E): CA 59.700 59.700 59.040 0.660 RESID 24 (E): CB 29.100 29.100 28.875 0.225 RESID 24 (E): H 8.410 8.410 8.151 0.259 RESID 25 (T): N 117.400 117.400 115.735 1.665 RESID 25 (T): HA 3.670 3.670 4.117 -0.447 RESID 25 (T): CA 66.800 66.800 65.737 1.063 RESID 25 (T): CB 68.000 68.000 68.231 -0.231 RESID 25 (T): H 8.380 8.380 7.854 0.526 RESID 26 (A): N 125.100 125.100 123.996 1.104 RESID 26 (A): HA 3.190 3.190 3.945 -0.755 RESID 26 (A): CA 55.000 55.000 54.384 0.616 RESID 26 (A): CB 17.300 17.300 18.058 -0.758 RESID 26 (A): H 7.220 7.220 7.332 -0.112 RESID 27 (E): N 117.400 117.400 119.237 -1.837 RESID 27 (E): HA 2.590 2.590 3.654 -1.064 RESID 27 (E): CA 59.700 59.700 59.991 -0.291 RESID 27 (E): CB 29.200 29.200 29.152 0.048 RESID 27 (E): H 8.370 8.370 7.879 0.491 RESID 28 (K): N 116.300 116.300 117.908 -1.608 RESID 28 (K): HA 3.670 3.670 3.877 -0.207 RESID 28 (K): CA 59.600 59.600 59.413 0.188 RESID 28 (K): CB 32.200 32.200 32.083 0.117 RESID 28 (K): H 7.170 7.170 7.627 -0.457 RESID 29 (A): N 122.000 122.000 122.097 -0.097 RESID 29 (A): HA 4.090 4.090 4.194 -0.104 RESID 29 (A): CA 54.700 54.700 54.511 0.189 RESID 29 (A): CB 17.500 17.500 18.226 -0.726 RESID 29 (A): H 7.200 7.200 7.470 -0.270 RESID 30 (F): N 119.600 119.600 118.934 0.666 RESID 30 (F): HA 4.780 4.780 4.157 0.623 RESID 30 (F): CA 56.600 56.600 60.791 -4.191 RESID 30 (F): CB 37.400 37.400 38.457 -1.057 RESID 30 (F): H 8.610 8.610 8.410 0.200 RESID 31 (K): N 122.800 122.800 117.506 5.294 RESID 31 (K): HA 4.090 4.090 3.542 0.548 RESID 31 (K): CA 59.700 59.700 59.179 0.520 RESID 31 (K): CB 31.600 31.600 31.727 -0.127 RESID 31 (K): H 9.030 9.030 8.322 0.708 RESID 32 (Q): N 119.600 119.600 119.258 0.342 RESID 32 (Q): HA 4.030 4.030 4.025 0.005 RESID 32 (Q): CA 58.700 58.700 59.923 -1.223 RESID 32 (Q): CB 28.100 28.100 28.073 0.027 RESID 32 (Q): H 7.510 7.510 7.518 -0.008 RESID 33 (Y): N 120.400 120.400 118.250 2.150 RESID 33 (Y): HA 4.250 4.250 4.325 -0.075 RESID 33 (Y): CA 61.800 61.800 60.608 1.192 RESID 33 (Y): CB 38.700 38.700 38.248 0.452 RESID 33 (Y): H 8.080 8.080 7.890 0.190 RESID 34 (A): N 122.300 122.300 122.575 -0.275 RESID 34 (A): HA 3.780 3.780 4.107 -0.327 RESID 34 (A): CA 56.100 56.100 55.136 0.964 RESID 34 (A): CB 17.700 17.700 18.690 -0.990 RESID 34 (A): H 9.210 9.210 8.034 1.176 RESID 35 (N): N 117.700 117.700 117.442 0.258 RESID 35 (N): HA 4.460 4.460 4.458 0.002 RESID 35 (N): CA 57.000 57.000 55.864 1.136 RESID 35 (N): CB 39.000 39.000 38.039 0.961 RESID 35 (N): H 8.390 8.390 8.156 0.234 RESID 36 (D): N 121.100 121.100 120.704 0.396 RESID 36 (D): HA 4.360 4.360 4.418 -0.058 RESID 36 (D): CA 56.700 56.700 56.778 -0.078 RESID 36 (D): CB 40.000 40.000 40.127 -0.127 RESID 36 (D): H 8.830 8.830 8.451 0.379 RESID 37 (N): N 115.200 115.200 114.419 0.781 RESID 37 (N): HA 4.610 4.610 4.736 -0.126 RESID 37 (N): CA 53.700 53.700 53.178 0.522 RESID 37 (N): CB 40.000 40.000 39.364 0.636 RESID 37 (N): H 7.390 7.390 7.483 -0.093 RESID 38 (G): N 108.200 108.200 107.322 0.878 RESID 38 (G): CA 46.400 46.400 45.662 0.738 RESID 38 (G): H 7.800 7.800 7.999 -0.199 RESID 39 (V): N 120.800 120.800 122.319 -1.519 RESID 39 (V): HA 4.140 4.140 4.135 0.005 RESID 39 (V): CA 61.700 61.700 62.514 -0.813 RESID 39 (V): CB 33.300 33.300 31.361 1.939 RESID 39 (V): H 8.120 8.120 7.935 0.185 RESID 40 (D): N 128.000 128.000 127.549 0.451 RESID 40 (D): HA 4.890 4.890 5.092 -0.202 RESID 40 (D): CA 52.800 52.800 52.896 -0.096 RESID 40 (D): CB 43.100 43.100 44.654 -1.554 RESID 40 (D): H 8.770 8.770 8.258 0.512 RESID 41 (G): N 107.100 107.100 108.305 -1.205 RESID 41 (G): CA 45.400 45.400 45.308 0.092 RESID 41 (G): H 7.910 7.910 8.322 -0.412 RESID 42 (V): N 120.300 120.300 119.499 0.801 RESID 42 (V): HA 4.380 4.380 4.664 -0.284 RESID 42 (V): CA 62.100 62.100 61.813 0.287 RESID 42 (V): CB 33.400 33.400 32.995 0.405 RESID 42 (V): H 8.250 8.250 8.135 0.115 RESID 43 (W): N 130.700 130.700 126.884 3.816 RESID 43 (W): HA 5.360 5.360 5.760 -0.400 RESID 43 (W): CA 57.600 57.600 56.024 1.576 RESID 43 (W): CB 30.200 30.200 32.639 -2.439 RESID 43 (W): H 9.360 9.360 8.487 0.873 RESID 44 (T): N 114.500 114.500 114.533 -0.033 RESID 44 (T): HA 4.830 4.830 4.750 0.080 RESID 44 (T): CA 60.300 60.300 61.024 -0.724 RESID 44 (T): CB 72.100 72.100 71.714 0.386 RESID 44 (T): H 9.400 9.400 8.558 0.842 RESID 45 (Y): N 120.100 120.100 124.327 -4.227 RESID 45 (Y): HA 4.970 4.970 4.596 0.374 RESID 45 (Y): CA 57.000 57.000 56.569 0.431 RESID 45 (Y): CB 41.600 41.600 40.927 0.673 RESID 45 (Y): H 8.580 8.580 8.662 -0.082 RESID 46 (D): N 128.300 128.300 129.023 -0.723 RESID 46 (D): HA 4.580 4.580 4.515 0.065 RESID 46 (D): CA 51.900 51.900 51.999 -0.099 RESID 46 (D): CB 43.100 43.100 41.629 1.471 RESID 46 (D): H 7.580 7.580 7.890 -0.310 RESID 47 (D): N 124.800 124.800 125.310 -0.510 RESID 47 (D): HA 4.110 4.110 4.329 -0.219 RESID 47 (D): CA 56.500 56.500 56.802 -0.302 RESID 47 (D): CB 42.100 42.100 40.306 1.794 RESID 47 (D): H 8.590 8.590 8.088 0.502 RESID 48 (A): N 119.700 119.700 122.294 -2.594 RESID 48 (A): HA 4.090 4.090 4.045 0.045 RESID 48 (A): CA 55.000 55.000 54.433 0.567 RESID 48 (A): CB 18.300 18.300 18.976 -0.676 RESID 48 (A): H 8.340 8.340 7.977 0.363 RESID 49 (T): N 103.200 103.200 106.203 -3.003 RESID 49 (T): HA 4.390 4.390 4.487 -0.097 RESID 49 (T): CA 60.200 60.200 60.167 0.033 RESID 49 (T): CB 70.000 70.000 69.151 0.849 RESID 49 (T): H 7.000 7.000 7.816 -0.816 RESID 50 (K): N 123.100 123.100 120.072 3.028 RESID 50 (K): HA 4.190 4.190 3.930 0.260 RESID 50 (K): CA 56.600 56.600 57.452 -0.852 RESID 50 (K): CB 28.600 28.600 29.255 -0.655 RESID 50 (K): H 7.860 7.860 7.952 -0.092 RESID 51 (T): N 111.200 111.200 114.009 -2.809 RESID 51 (T): HA 5.490 5.490 5.120 0.370 RESID 51 (T): CA 62.300 62.300 61.787 0.513 RESID 51 (T): CB 72.100 72.100 72.346 -0.246 RESID 51 (T): H 7.390 7.390 7.260 0.130 RESID 52 (F): N 131.000 131.000 125.426 5.574 RESID 52 (F): HA 5.630 5.630 5.525 0.105 RESID 52 (F): CA 57.300 57.300 55.689 1.611 RESID 52 (F): CB 42.600 42.600 41.954 0.646 RESID 52 (F): H 10.390 10.390 8.636 1.754 RESID 53 (T): N 117.400 117.400 115.423 1.977 RESID 53 (T): HA 5.270 5.270 4.451 0.819 RESID 53 (T): CA 61.200 61.200 62.010 -0.810 RESID 53 (T): CB 71.000 71.000 70.812 0.188 RESID 53 (T): H 9.180 9.180 8.448 0.732 RESID 54 (V): N 123.000 123.000 127.384 -4.384 RESID 54 (V): HA 4.460 4.460 3.866 0.594 RESID 54 (V): CA 58.100 58.100 59.166 -1.066 RESID 54 (V): CB 32.300 32.300 33.356 -1.056 RESID 54 (V): H 8.280 8.280 7.649 0.631 RESID 55 (T): N 123.900 123.900 122.960 0.940 RESID 55 (T): HA 4.700 4.700 4.704 -0.004 RESID 55 (T): CA 61.200 61.200 60.090 1.109 RESID 55 (T): CB 70.700 70.700 70.982 -0.282 RESID 55 (T): H 8.320 8.320 7.745 0.575 N HA C CA CB H RESID 3 (Y): 0.630 0.185 ----- 0.081 1.371 0.012 RESID 4 (K): 0.878 0.009 ----- -0.307 -0.799 0.529 RESID 5 (L): 1.026 0.223 ----- -0.474 -4.070 -0.521 RESID 6 (V): 2.130 -0.156 ----- 0.659 -0.430 1.029 RESID 7 (I): -3.906 0.037 ----- -0.621 0.911 -0.016 RESID 8 (N): 1.341 0.280 ----- -1.519 -0.777 0.965 RESID 9 (G): 2.780 ----- ----- 0.455 ----- -0.401 RESID 10 (K): -2.267 -0.011 ----- 0.359 0.313 0.746 RESID 11 (T): 0.990 -0.032 ----- -0.366 -0.321 1.158 RESID 12 (L): 1.713 -0.153 ----- 0.751 -0.109 -0.398 RESID 13 (K): -2.682 0.028 ----- -1.383 -0.263 -0.396 RESID 14 (G): -3.052 ----- ----- -0.646 ----- -0.456 RESID 15 (E): -0.144 0.494 ----- -1.028 0.276 -0.138 RESID 16 (T): 1.723 0.049 ----- -1.453 -0.992 0.381 RESID 17 (T): -2.458 0.468 ----- -0.896 0.658 -0.030 RESID 18 (T): -1.960 0.230 ----- -0.276 -1.606 -0.064 RESID 19 (K): -4.368 0.374 ----- -0.449 0.387 -0.632 RESID 20 (A): -4.083 0.121 ----- -0.225 2.308 0.990 RESID 21 (V): -4.255 0.236 ----- -0.764 0.205 0.020 RESID 22 (D): -0.767 -0.203 ----- -0.383 -0.551 -0.346 RESID 23 (A): -2.494 -0.238 ----- -0.179 -1.079 -0.238 RESID 24 (E): 2.773 -0.088 ----- 0.660 0.225 0.259 RESID 25 (T): 1.665 -0.447 ----- 1.063 -0.231 0.526 RESID 26 (A): 1.104 -0.755 ----- 0.616 -0.758 -0.112 RESID 27 (E): -1.837 -1.064 ----- -0.291 0.048 0.491 RESID 28 (K): -1.608 -0.207 ----- 0.188 0.117 -0.457 RESID 29 (A): -0.097 -0.104 ----- 0.189 -0.726 -0.270 RESID 30 (F): 0.666 0.623 ----- -4.191 -1.057 0.200 RESID 31 (K): 5.294 0.548 ----- 0.520 -0.127 0.708 RESID 32 (Q): 0.342 0.005 ----- -1.223 0.027 -0.008 RESID 33 (Y): 2.150 -0.075 ----- 1.192 0.452 0.190 RESID 34 (A): -0.275 -0.327 ----- 0.964 -0.990 1.176 RESID 35 (N): 0.258 0.002 ----- 1.136 0.961 0.234 RESID 36 (D): 0.396 -0.058 ----- -0.078 -0.127 0.379 RESID 37 (N): 0.781 -0.126 ----- 0.522 0.636 -0.093 RESID 38 (G): 0.878 ----- ----- 0.738 ----- -0.199 RESID 39 (V): -1.519 0.005 ----- -0.813 1.939 0.185 RESID 40 (D): 0.451 -0.202 ----- -0.096 -1.554 0.512 RESID 41 (G): -1.205 ----- ----- 0.092 ----- -0.412 RESID 42 (V): 0.801 -0.284 ----- 0.287 0.405 0.115 RESID 43 (W): 3.816 -0.400 ----- 1.576 -2.439 0.873 RESID 44 (T): -0.033 0.080 ----- -0.724 0.386 0.842 RESID 45 (Y): -4.227 0.374 ----- 0.431 0.673 -0.082 RESID 46 (D): -0.723 0.065 ----- -0.099 1.471 -0.310 RESID 47 (D): -0.510 -0.219 ----- -0.302 1.794 0.502 RESID 48 (A): -2.594 0.045 ----- 0.567 -0.676 0.363 RESID 49 (T): -3.003 -0.097 ----- 0.033 0.849 -0.816 RESID 50 (K): 3.028 0.260 ----- -0.852 -0.655 -0.092 RESID 51 (T): -2.809 0.370 ----- 0.513 -0.246 0.130 RESID 52 (F): 5.574 0.105 ----- 1.611 0.646 1.754 RESID 53 (T): 1.977 0.819 ----- -0.810 0.188 0.732 RESID 54 (V): -4.384 0.594 ----- -1.066 -1.056 0.631 RESID 55 (T): 0.940 -0.004 ----- 1.109 -0.282 0.575 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 53 Average Difference: 0.210 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 58 Average Difference: -0.049 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 54 Average Difference: 0.078 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 50 Average Difference: 0.081 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 54 Average Difference: -0.204 +/- 0.536 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.192 -0.142 RESID 2 (Q): CA 55.600 55.600 55.920 -0.320 RESID 2 (Q): CB 30.700 30.700 31.778 -1.078 RESID 2 (Q): H 8.410 8.410 8.079 0.331 RESID 3 (Y): N 124.000 124.000 123.086 0.914 RESID 3 (Y): HA 5.360 5.360 4.973 0.387 RESID 3 (Y): CA 57.100 57.100 56.381 0.719 RESID 3 (Y): CB 43.600 43.600 42.642 0.959 RESID 3 (Y): H 9.070 9.070 9.548 -0.478 RESID 4 (K): N 122.500 122.500 122.558 -0.058 RESID 4 (K): HA 5.220 5.220 4.659 0.561 RESID 4 (K): CA 55.000 55.000 54.866 0.134 RESID 4 (K): CB 36.000 36.000 35.620 0.380 RESID 4 (K): H 9.100 9.100 8.685 0.415 RESID 5 (L): N 126.400 126.400 128.781 -2.381 RESID 5 (L): HA 4.970 4.970 4.833 0.137 RESID 5 (L): CA 52.800 52.800 53.318 -0.518 RESID 5 (L): CB 42.600 42.600 42.858 -0.258 RESID 5 (L): H 8.620 8.620 8.446 0.174 RESID 6 (V): N 127.000 127.000 128.935 -1.935 RESID 6 (V): HA 4.160 4.160 4.207 -0.047 RESID 6 (V): CA 62.300 62.300 61.786 0.514 RESID 6 (V): CB 32.700 32.700 32.427 0.273 RESID 6 (V): H 9.190 9.190 9.144 0.046 RESID 7 (I): N 125.400 125.400 128.214 -2.814 RESID 7 (I): HA 4.090 4.090 4.508 -0.418 RESID 7 (I): CA 60.700 60.700 60.301 0.399 RESID 7 (I): CB 39.000 39.000 39.935 -0.935 RESID 7 (I): H 8.800 8.800 7.721 1.079 RESID 8 (N): N 128.900 128.900 123.970 4.930 RESID 8 (N): HA 5.280 5.280 4.986 0.294 RESID 8 (N): CA 50.800 50.800 52.642 -1.842 RESID 8 (N): CB 38.100 38.100 39.957 -1.857 RESID 8 (N): H 8.990 8.990 8.770 0.220 RESID 9 (G): N 110.200 110.200 108.203 1.997 RESID 9 (G): CA 44.700 44.700 43.633 1.067 RESID 9 (G): H 7.920 7.920 8.327 -0.407 RESID 10 (K): N 120.700 120.700 120.559 0.141 RESID 10 (K): HA 4.060 4.060 4.254 -0.194 RESID 10 (K): CA 59.200 59.200 58.761 0.438 RESID 10 (K): CB 32.900 32.900 32.570 0.330 RESID 10 (K): H 9.520 9.520 8.617 0.903 RESID 11 (T): N 108.900 108.900 111.266 -2.366 RESID 11 (T): HA 4.360 4.360 4.420 -0.060 RESID 11 (T): CA 62.000 62.000 61.607 0.393 RESID 11 (T): CB 69.800 69.800 69.696 0.104 RESID 11 (T): H 8.790 8.790 8.117 0.673 RESID 12 (L): N 125.700 125.700 123.578 2.122 RESID 12 (L): HA 4.440 4.440 4.566 -0.126 RESID 12 (L): CA 55.000 55.000 55.507 -0.507 RESID 12 (L): CB 43.300 43.300 44.868 -1.568 RESID 12 (L): H 7.580 7.580 7.522 0.058 RESID 13 (K): N 123.500 123.500 124.269 -0.769 RESID 13 (K): HA 5.120 5.120 4.653 0.467 RESID 13 (K): CA 53.900 53.900 56.246 -2.346 RESID 13 (K): CB 34.800 34.800 33.333 1.467 RESID 13 (K): H 8.140 8.140 8.533 -0.393 RESID 14 (G): N 109.100 109.100 109.043 0.057 RESID 14 (G): CA 45.200 45.200 44.388 0.812 RESID 14 (G): H 8.340 8.340 8.033 0.307 RESID 15 (E): N 118.200 118.200 120.314 -2.114 RESID 15 (E): HA 5.600 5.600 5.138 0.462 RESID 15 (E): CA 54.500 54.500 55.458 -0.958 RESID 15 (E): CB 33.800 33.800 32.929 0.871 RESID 15 (E): H 8.390 8.390 8.466 -0.076 RESID 16 (T): N 115.600 115.600 120.222 -4.622 RESID 16 (T): HA 4.730 4.730 4.549 0.181 RESID 16 (T): CA 60.600 60.600 61.518 -0.918 RESID 16 (T): CB 69.500 69.500 68.771 0.729 RESID 16 (T): H 8.820 8.820 8.784 0.036 RESID 17 (T): N 111.800 111.800 118.276 -6.476 RESID 17 (T): HA 5.790 5.790 5.280 0.510 RESID 17 (T): CA 59.800 59.800 60.379 -0.579 RESID 17 (T): CB 73.100 73.100 70.745 2.355 RESID 17 (T): H 8.140 8.140 8.578 -0.438 RESID 18 (T): N 115.100 115.100 117.579 -2.479 RESID 18 (T): HA 4.640 4.640 4.755 -0.115 RESID 18 (T): CA 61.900 61.900 60.877 1.023 RESID 18 (T): CB 70.000 70.000 69.900 0.100 RESID 18 (T): H 8.930 8.930 9.422 -0.492 RESID 19 (K): N 124.300 124.300 119.072 5.228 RESID 19 (K): HA 5.330 5.330 4.908 0.422 RESID 19 (K): CA 55.000 55.000 55.328 -0.328 RESID 19 (K): CB 33.800 33.800 34.720 -0.920 RESID 19 (K): H 7.950 7.950 8.315 -0.365 RESID 20 (A): N 124.600 124.600 122.792 1.808 RESID 20 (A): HA 4.780 4.780 4.479 0.301 RESID 20 (A): CA 50.900 50.900 51.517 -0.618 RESID 20 (A): CB 23.800 23.800 21.582 2.218 RESID 20 (A): H 9.110 9.110 7.947 1.163 RESID 21 (V): N 115.300 115.300 116.554 -1.254 RESID 21 (V): HA 4.110 4.110 3.981 0.129 RESID 21 (V): CA 63.300 63.300 64.819 -1.519 RESID 21 (V): CB 32.200 32.200 31.596 0.604 RESID 21 (V): H 8.480 8.480 8.284 0.196 RESID 22 (D): N 115.200 115.200 114.382 0.818 RESID 22 (D): HA 4.710 4.710 4.877 -0.167 RESID 22 (D): CA 52.400 52.400 52.500 -0.100 RESID 22 (D): CB 42.200 42.200 42.378 -0.178 RESID 22 (D): H 7.310 7.310 7.629 -0.319 RESID 23 (A): N 121.000 121.000 122.922 -1.922 RESID 23 (A): HA 3.340 3.340 3.371 -0.031 RESID 23 (A): CA 54.900 54.900 55.260 -0.360 RESID 23 (A): CB 17.500 17.500 18.622 -1.122 RESID 23 (A): H 8.370 8.370 8.725 -0.355 RESID 24 (E): N 118.900 118.900 117.902 0.998 RESID 24 (E): HA 3.860 3.860 3.869 -0.009 RESID 24 (E): CA 59.700 59.700 59.325 0.375 RESID 24 (E): CB 29.100 29.100 29.027 0.073 RESID 24 (E): H 8.410 8.410 8.584 -0.174 RESID 25 (T): N 117.400 117.400 114.977 2.423 RESID 25 (T): HA 3.670 3.670 4.042 -0.372 RESID 25 (T): CA 66.800 66.800 65.944 0.856 RESID 25 (T): CB 68.000 68.000 68.903 -0.904 RESID 25 (T): H 8.380 8.380 7.987 0.393 RESID 26 (A): N 125.100 125.100 124.418 0.682 RESID 26 (A): HA 3.190 3.190 3.397 -0.207 RESID 26 (A): CA 55.000 55.000 54.639 0.361 RESID 26 (A): CB 17.300 17.300 17.267 0.033 RESID 26 (A): H 7.220 7.220 7.388 -0.168 RESID 27 (E): N 117.400 117.400 118.396 -0.996 RESID 27 (E): HA 2.590 2.590 3.782 -1.192 RESID 27 (E): CA 59.700 59.700 59.849 -0.149 RESID 27 (E): CB 29.200 29.200 29.398 -0.198 RESID 27 (E): H 8.370 8.370 8.348 0.022 RESID 28 (K): N 116.300 116.300 119.242 -2.942 RESID 28 (K): HA 3.670 3.670 3.813 -0.143 RESID 28 (K): CA 59.600 59.600 59.337 0.264 RESID 28 (K): CB 32.200 32.200 31.985 0.215 RESID 28 (K): H 7.170 7.170 7.643 -0.473 RESID 29 (A): N 122.000 122.000 122.163 -0.163 RESID 29 (A): HA 4.090 4.090 4.009 0.081 RESID 29 (A): CA 54.700 54.700 54.797 -0.097 RESID 29 (A): CB 17.500 17.500 18.010 -0.510 RESID 29 (A): H 7.200 7.200 7.394 -0.194 RESID 30 (F): N 119.600 119.600 117.143 2.457 RESID 30 (F): HA 4.780 4.780 4.344 0.436 RESID 30 (F): CA 56.600 56.600 59.716 -3.116 RESID 30 (F): CB 37.400 37.400 38.453 -1.053 RESID 30 (F): H 8.610 8.610 7.895 0.715 RESID 31 (K): N 122.800 122.800 120.088 2.712 RESID 31 (K): HA 4.090 4.090 4.171 -0.081 RESID 31 (K): CA 59.700 59.700 60.306 -0.606 RESID 31 (K): CB 31.600 31.600 31.710 -0.110 RESID 31 (K): H 9.030 9.030 8.689 0.341 RESID 32 (Q): N 119.600 119.600 117.212 2.388 RESID 32 (Q): HA 4.030 4.030 4.099 -0.069 RESID 32 (Q): CA 58.700 58.700 58.727 -0.027 RESID 32 (Q): CB 28.100 28.100 28.781 -0.681 RESID 32 (Q): H 7.510 7.510 8.053 -0.543 RESID 33 (Y): N 120.400 120.400 120.858 -0.458 RESID 33 (Y): HA 4.250 4.250 4.300 -0.050 RESID 33 (Y): CA 61.800 61.800 61.280 0.520 RESID 33 (Y): CB 38.700 38.700 38.818 -0.118 RESID 33 (Y): H 8.080 8.080 8.043 0.037 RESID 34 (A): N 122.300 122.300 121.589 0.711 RESID 34 (A): HA 3.780 3.780 3.976 -0.196 RESID 34 (A): CA 56.100 56.100 55.463 0.637 RESID 34 (A): CB 17.700 17.700 18.540 -0.840 RESID 34 (A): H 9.210 9.210 8.601 0.609 RESID 35 (N): N 117.700 117.700 116.566 1.134 RESID 35 (N): HA 4.460 4.460 4.664 -0.204 RESID 35 (N): CA 57.000 57.000 55.583 1.417 RESID 35 (N): CB 39.000 39.000 38.325 0.675 RESID 35 (N): H 8.390 8.390 8.569 -0.179 RESID 36 (D): N 121.100 121.100 119.345 1.755 RESID 36 (D): HA 4.360 4.360 4.610 -0.250 RESID 36 (D): CA 56.700 56.700 55.801 0.899 RESID 36 (D): CB 40.000 40.000 41.084 -1.084 RESID 36 (D): H 8.830 8.830 7.778 1.052 RESID 37 (N): N 115.200 115.200 116.972 -1.772 RESID 37 (N): HA 4.610 4.610 4.814 -0.204 RESID 37 (N): CA 53.700 53.700 52.521 1.179 RESID 37 (N): CB 40.000 40.000 38.853 1.147 RESID 37 (N): H 7.390 7.390 7.619 -0.229 RESID 38 (G): N 108.200 108.200 107.944 0.256 RESID 38 (G): CA 46.400 46.400 46.155 0.245 RESID 38 (G): H 7.800 7.800 7.721 0.079 RESID 39 (V): N 120.800 120.800 119.537 1.263 RESID 39 (V): HA 4.140 4.140 4.313 -0.173 RESID 39 (V): CA 61.700 61.700 61.199 0.501 RESID 39 (V): CB 33.300 33.300 34.482 -1.182 RESID 39 (V): H 8.120 8.120 7.770 0.350 RESID 40 (D): N 128.000 128.000 125.830 2.170 RESID 40 (D): HA 4.890 4.890 4.807 0.083 RESID 40 (D): CA 52.800 52.800 54.032 -1.232 RESID 40 (D): CB 43.100 43.100 43.955 -0.855 RESID 40 (D): H 8.770 8.770 8.422 0.348 RESID 41 (G): N 107.100 107.100 111.161 -4.061 RESID 41 (G): CA 45.400 45.400 45.702 -0.302 RESID 41 (G): H 7.910 7.910 8.050 -0.140 RESID 42 (V): N 120.300 120.300 119.603 0.697 RESID 42 (V): HA 4.380 4.380 4.392 -0.012 RESID 42 (V): CA 62.100 62.100 61.207 0.893 RESID 42 (V): CB 33.400 33.400 33.444 -0.044 RESID 42 (V): H 8.250 8.250 8.530 -0.280 RESID 43 (W): N 130.700 130.700 122.553 8.147 RESID 43 (W): HA 5.360 5.360 5.298 0.062 RESID 43 (W): CA 57.600 57.600 56.198 1.402 RESID 43 (W): CB 30.200 30.200 31.017 -0.817 RESID 43 (W): H 9.360 9.360 8.625 0.735 RESID 44 (T): N 114.500 114.500 119.531 -5.031 RESID 44 (T): HA 4.830 4.830 4.731 0.099 RESID 44 (T): CA 60.300 60.300 61.249 -0.949 RESID 44 (T): CB 72.100 72.100 69.055 3.045 RESID 44 (T): H 9.400 9.400 8.493 0.907 RESID 45 (Y): N 120.100 120.100 127.321 -7.221 RESID 45 (Y): HA 4.970 4.970 5.255 -0.285 RESID 45 (Y): CA 57.000 57.000 54.825 2.175 RESID 45 (Y): CB 41.600 41.600 40.484 1.116 RESID 45 (Y): H 8.580 8.580 8.283 0.297 RESID 46 (D): N 128.300 128.300 123.953 4.347 RESID 46 (D): HA 4.580 4.580 4.447 0.133 RESID 46 (D): CA 51.900 51.900 51.599 0.302 RESID 46 (D): CB 43.100 43.100 43.883 -0.783 RESID 46 (D): H 7.580 7.580 8.122 -0.542 RESID 47 (D): N 124.800 124.800 123.842 0.958 RESID 47 (D): HA 4.110 4.110 4.789 -0.679 RESID 47 (D): CA 56.500 56.500 54.812 1.688 RESID 47 (D): CB 42.100 42.100 40.617 1.483 RESID 47 (D): H 8.590 8.590 8.552 0.038 RESID 48 (A): N 119.700 119.700 122.038 -2.338 RESID 48 (A): HA 4.090 4.090 4.495 -0.405 RESID 48 (A): CA 55.000 55.000 53.521 1.479 RESID 48 (A): CB 18.300 18.300 20.401 -2.101 RESID 48 (A): H 8.340 8.340 7.812 0.528 RESID 49 (T): N 103.200 103.200 113.769 -10.569 RESID 49 (T): HA 4.390 4.390 4.546 -0.156 RESID 49 (T): CA 60.200 60.200 61.054 -0.854 RESID 49 (T): CB 70.000 70.000 68.585 1.415 RESID 49 (T): H 7.000 7.000 8.215 -1.215 RESID 50 (K): N 123.100 123.100 121.569 1.531 RESID 50 (K): HA 4.190 4.190 4.233 -0.043 RESID 50 (K): CA 56.600 56.600 57.718 -1.118 RESID 50 (K): CB 28.600 28.600 30.387 -1.787 RESID 50 (K): H 7.860 7.860 8.194 -0.334 RESID 51 (T): N 111.200 111.200 115.122 -3.922 RESID 51 (T): HA 5.490 5.490 4.702 0.788 RESID 51 (T): CA 62.300 62.300 62.322 -0.022 RESID 51 (T): CB 72.100 72.100 70.202 1.898 RESID 51 (T): H 7.390 7.390 7.657 -0.267 RESID 52 (F): N 131.000 131.000 129.103 1.897 RESID 52 (F): HA 5.630 5.630 5.062 0.568 RESID 52 (F): CA 57.300 57.300 56.822 0.478 RESID 52 (F): CB 42.600 42.600 40.654 1.946 RESID 52 (F): H 10.390 10.390 9.135 1.255 RESID 53 (T): N 117.400 117.400 121.439 -4.039 RESID 53 (T): HA 5.270 5.270 5.130 0.140 RESID 53 (T): CA 61.200 61.200 61.206 -0.007 RESID 53 (T): CB 71.000 71.000 70.136 0.864 RESID 53 (T): H 9.180 9.180 9.155 0.025 RESID 54 (V): N 123.000 123.000 126.194 -3.194 RESID 54 (V): HA 4.460 4.460 4.267 0.193 RESID 54 (V): CA 58.100 58.100 60.860 -2.760 RESID 54 (V): CB 32.300 32.300 32.597 -0.297 RESID 54 (V): H 8.280 8.280 9.028 -0.748 RESID 55 (T): N 123.900 123.900 122.283 1.617 RESID 55 (T): HA 4.700 4.700 4.401 0.299 RESID 55 (T): CA 61.200 61.200 60.610 0.590 RESID 55 (T): CB 70.700 70.700 69.659 1.041 RESID 55 (T): H 8.320 8.320 8.432 -0.112 N HA C CA CB H RESID 3 (Y): 0.914 0.387 ----- 0.719 0.959 -0.478 RESID 4 (K): -0.058 0.561 ----- 0.134 0.380 0.415 RESID 5 (L): -2.381 0.137 ----- -0.518 -0.258 0.174 RESID 6 (V): -1.935 -0.047 ----- 0.514 0.273 0.046 RESID 7 (I): -2.814 -0.418 ----- 0.399 -0.935 1.079 RESID 8 (N): 4.930 0.294 ----- -1.842 -1.857 0.220 RESID 9 (G): 1.997 ----- ----- 1.067 ----- -0.407 RESID 10 (K): 0.141 -0.194 ----- 0.438 0.330 0.903 RESID 11 (T): -2.366 -0.060 ----- 0.393 0.104 0.673 RESID 12 (L): 2.122 -0.126 ----- -0.507 -1.568 0.058 RESID 13 (K): -0.769 0.467 ----- -2.346 1.467 -0.393 RESID 14 (G): 0.057 ----- ----- 0.812 ----- 0.307 RESID 15 (E): -2.114 0.462 ----- -0.958 0.871 -0.076 RESID 16 (T): -4.622 0.181 ----- -0.918 0.729 0.036 RESID 17 (T): -6.476 0.510 ----- -0.579 2.355 -0.438 RESID 18 (T): -2.479 -0.115 ----- 1.023 0.100 -0.492 RESID 19 (K): 5.228 0.422 ----- -0.328 -0.920 -0.365 RESID 20 (A): 1.808 0.301 ----- -0.618 2.218 1.163 RESID 21 (V): -1.254 0.129 ----- -1.519 0.604 0.196 RESID 22 (D): 0.818 -0.167 ----- -0.100 -0.178 -0.319 RESID 23 (A): -1.922 -0.031 ----- -0.360 -1.122 -0.355 RESID 24 (E): 0.998 -0.009 ----- 0.375 0.073 -0.174 RESID 25 (T): 2.423 -0.372 ----- 0.856 -0.904 0.393 RESID 26 (A): 0.682 -0.207 ----- 0.361 0.033 -0.168 RESID 27 (E): -0.996 -1.192 ----- -0.149 -0.198 0.022 RESID 28 (K): -2.942 -0.143 ----- 0.264 0.215 -0.473 RESID 29 (A): -0.163 0.081 ----- -0.097 -0.510 -0.194 RESID 30 (F): 2.457 0.436 ----- -3.116 -1.053 0.715 RESID 31 (K): 2.712 -0.081 ----- -0.606 -0.110 0.341 RESID 32 (Q): 2.388 -0.069 ----- -0.027 -0.681 -0.543 RESID 33 (Y): -0.458 -0.050 ----- 0.520 -0.118 0.037 RESID 34 (A): 0.711 -0.196 ----- 0.637 -0.840 0.609 RESID 35 (N): 1.134 -0.204 ----- 1.417 0.675 -0.179 RESID 36 (D): 1.755 -0.250 ----- 0.899 -1.084 1.052 RESID 37 (N): -1.772 -0.204 ----- 1.179 1.147 -0.229 RESID 38 (G): 0.256 ----- ----- 0.245 ----- 0.079 RESID 39 (V): 1.263 -0.173 ----- 0.501 -1.182 0.350 RESID 40 (D): 2.170 0.083 ----- -1.232 -0.855 0.348 RESID 41 (G): -4.061 ----- ----- -0.302 ----- -0.140 RESID 42 (V): 0.697 -0.012 ----- 0.893 -0.044 -0.280 RESID 43 (W): 8.147 0.062 ----- 1.402 -0.817 0.735 RESID 44 (T): -5.031 0.099 ----- -0.949 3.045 0.907 RESID 45 (Y): -7.221 -0.285 ----- 2.175 1.116 0.297 RESID 46 (D): 4.347 0.133 ----- 0.302 -0.783 -0.542 RESID 47 (D): 0.958 -0.679 ----- 1.688 1.483 0.038 RESID 48 (A): -2.338 -0.405 ----- 1.479 -2.101 0.528 RESID 49 (T): -10.569 -0.156 ----- -0.854 1.415 -1.215 RESID 50 (K): 1.531 -0.043 ----- -1.118 -1.787 -0.334 RESID 51 (T): -3.922 0.788 ----- -0.022 1.898 -0.267 RESID 52 (F): 1.897 0.568 ----- 0.478 1.946 1.255 RESID 53 (T): -4.039 0.140 ----- -0.007 0.864 0.025 RESID 54 (V): -3.194 0.193 ----- -2.760 -0.297 -0.748 RESID 55 (T): 1.617 0.299 ----- 0.590 1.041 -0.112 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 53 Average Difference: 0.372 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 58 Average Difference: -0.003 +/- 0.346 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: 1.057 ppm Count: 54 Average Difference: 0.007 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 50 Average Difference: -0.081 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 54 Average Difference: -0.082 +/- 0.521 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.927 0.123 RESID 2 (Q): CA 55.600 55.600 55.060 0.539 RESID 2 (Q): CB 30.700 30.700 31.980 -1.280 RESID 2 (Q): H 8.410 8.410 7.926 0.484 RESID 3 (Y): N 124.000 124.000 121.988 2.012 RESID 3 (Y): HA 5.360 5.360 4.990 0.370 RESID 3 (Y): CA 57.100 57.100 56.251 0.849 RESID 3 (Y): CB 43.600 43.600 42.518 1.082 RESID 3 (Y): H 9.070 9.070 9.178 -0.108 RESID 4 (K): N 122.500 122.500 121.374 1.126 RESID 4 (K): HA 5.220 5.220 4.853 0.367 RESID 4 (K): CA 55.000 55.000 54.990 0.010 RESID 4 (K): CB 36.000 36.000 36.305 -0.305 RESID 4 (K): H 9.100 9.100 8.996 0.104 RESID 5 (L): N 126.400 126.400 128.330 -1.930 RESID 5 (L): HA 4.970 4.970 4.954 0.016 RESID 5 (L): CA 52.800 52.800 53.109 -0.309 RESID 5 (L): CB 42.600 42.600 43.822 -1.222 RESID 5 (L): H 8.620 8.620 8.616 0.004 RESID 6 (V): N 127.000 127.000 127.034 -0.034 RESID 6 (V): HA 4.160 4.160 4.623 -0.463 RESID 6 (V): CA 62.300 62.300 61.128 1.172 RESID 6 (V): CB 32.700 32.700 33.905 -1.205 RESID 6 (V): H 9.190 9.190 8.962 0.228 RESID 7 (I): N 125.400 125.400 124.509 0.891 RESID 7 (I): HA 4.090 4.090 4.264 -0.174 RESID 7 (I): CA 60.700 60.700 60.571 0.130 RESID 7 (I): CB 39.000 39.000 37.913 1.087 RESID 7 (I): H 8.800 8.800 8.173 0.627 RESID 8 (N): N 128.900 128.900 125.463 3.437 RESID 8 (N): HA 5.280 5.280 4.905 0.375 RESID 8 (N): CA 50.800 50.800 52.260 -1.460 RESID 8 (N): CB 38.100 38.100 38.999 -0.900 RESID 8 (N): H 8.990 8.990 8.128 0.862 RESID 9 (G): N 110.200 110.200 108.352 1.848 RESID 9 (G): CA 44.700 44.700 44.810 -0.110 RESID 9 (G): H 7.920 7.920 7.554 0.366 RESID 10 (K): N 120.700 120.700 120.164 0.536 RESID 10 (K): HA 4.060 4.060 4.229 -0.169 RESID 10 (K): CA 59.200 59.200 58.931 0.269 RESID 10 (K): CB 32.900 32.900 32.907 -0.007 RESID 10 (K): H 9.520 9.520 8.569 0.951 RESID 11 (T): N 108.900 108.900 113.186 -4.286 RESID 11 (T): HA 4.360 4.360 4.429 -0.070 RESID 11 (T): CA 62.000 62.000 61.955 0.045 RESID 11 (T): CB 69.800 69.800 68.824 0.976 RESID 11 (T): H 8.790 8.790 8.202 0.588 RESID 12 (L): N 125.700 125.700 124.576 1.124 RESID 12 (L): HA 4.440 4.440 4.563 -0.123 RESID 12 (L): CA 55.000 55.000 55.112 -0.112 RESID 12 (L): CB 43.300 43.300 44.100 -0.800 RESID 12 (L): H 7.580 7.580 7.679 -0.099 RESID 13 (K): N 123.500 123.500 123.797 -0.297 RESID 13 (K): HA 5.120 5.120 5.636 -0.516 RESID 13 (K): CA 53.900 53.900 54.613 -0.713 RESID 13 (K): CB 34.800 34.800 35.378 -0.578 RESID 13 (K): H 8.140 8.140 8.333 -0.193 RESID 14 (G): N 109.100 109.100 110.299 -1.199 RESID 14 (G): CA 45.200 45.200 45.942 -0.742 RESID 14 (G): H 8.340 8.340 8.224 0.116 RESID 15 (E): N 118.200 118.200 120.242 -2.042 RESID 15 (E): HA 5.600 5.600 4.904 0.696 RESID 15 (E): CA 54.500 54.500 55.662 -1.162 RESID 15 (E): CB 33.800 33.800 33.070 0.730 RESID 15 (E): H 8.390 8.390 8.481 -0.091 RESID 16 (T): N 115.600 115.600 123.160 -7.560 RESID 16 (T): HA 4.730 4.730 4.595 0.135 RESID 16 (T): CA 60.600 60.600 61.382 -0.782 RESID 16 (T): CB 69.500 69.500 69.302 0.198 RESID 16 (T): H 8.820 8.820 8.767 0.053 RESID 17 (T): N 111.800 111.800 119.948 -8.148 RESID 17 (T): HA 5.790 5.790 5.202 0.588 RESID 17 (T): CA 59.800 59.800 60.761 -0.961 RESID 17 (T): CB 73.100 73.100 70.200 2.900 RESID 17 (T): H 8.140 8.140 8.538 -0.398 RESID 18 (T): N 115.100 115.100 116.632 -1.532 RESID 18 (T): HA 4.640 4.640 4.644 -0.004 RESID 18 (T): CA 61.900 61.900 60.764 1.135 RESID 18 (T): CB 70.000 70.000 70.485 -0.485 RESID 18 (T): H 8.930 8.930 9.281 -0.351 RESID 19 (K): N 124.300 124.300 119.741 4.559 RESID 19 (K): HA 5.330 5.330 5.046 0.284 RESID 19 (K): CA 55.000 55.000 54.902 0.098 RESID 19 (K): CB 33.800 33.800 35.802 -2.002 RESID 19 (K): H 7.950 7.950 8.320 -0.370 RESID 20 (A): N 124.600 124.600 124.320 0.280 RESID 20 (A): HA 4.780 4.780 4.631 0.149 RESID 20 (A): CA 50.900 50.900 51.749 -0.849 RESID 20 (A): CB 23.800 23.800 22.088 1.712 RESID 20 (A): H 9.110 9.110 8.129 0.981 RESID 21 (V): N 115.300 115.300 114.349 0.951 RESID 21 (V): HA 4.110 4.110 4.262 -0.152 RESID 21 (V): CA 63.300 63.300 63.742 -0.442 RESID 21 (V): CB 32.200 32.200 31.590 0.610 RESID 21 (V): H 8.480 8.480 8.313 0.167 RESID 22 (D): N 115.200 115.200 115.780 -0.580 RESID 22 (D): HA 4.710 4.710 4.752 -0.042 RESID 22 (D): CA 52.400 52.400 53.741 -1.341 RESID 22 (D): CB 42.200 42.200 41.832 0.368 RESID 22 (D): H 7.310 7.310 7.682 -0.372 RESID 23 (A): N 121.000 121.000 125.130 -4.130 RESID 23 (A): HA 3.340 3.340 3.386 -0.046 RESID 23 (A): CA 54.900 54.900 55.402 -0.502 RESID 23 (A): CB 17.500 17.500 18.423 -0.923 RESID 23 (A): H 8.370 8.370 8.852 -0.482 RESID 24 (E): N 118.900 118.900 117.639 1.261 RESID 24 (E): HA 3.860 3.860 3.896 -0.036 RESID 24 (E): CA 59.700 59.700 59.153 0.547 RESID 24 (E): CB 29.100 29.100 29.012 0.089 RESID 24 (E): H 8.410 8.410 8.779 -0.369 RESID 25 (T): N 117.400 117.400 115.354 2.046 RESID 25 (T): HA 3.670 3.670 4.073 -0.403 RESID 25 (T): CA 66.800 66.800 65.141 1.659 RESID 25 (T): CB 68.000 68.000 68.709 -0.709 RESID 25 (T): H 8.380 8.380 7.748 0.632 RESID 26 (A): N 125.100 125.100 124.633 0.467 RESID 26 (A): HA 3.190 3.190 3.624 -0.434 RESID 26 (A): CA 55.000 55.000 54.547 0.453 RESID 26 (A): CB 17.300 17.300 17.480 -0.180 RESID 26 (A): H 7.220 7.220 8.039 -0.819 RESID 27 (E): N 117.400 117.400 118.317 -0.917 RESID 27 (E): HA 2.590 2.590 3.715 -1.125 RESID 27 (E): CA 59.700 59.700 59.682 0.018 RESID 27 (E): CB 29.200 29.200 29.361 -0.161 RESID 27 (E): H 8.370 8.370 8.430 -0.060 RESID 28 (K): N 116.300 116.300 118.664 -2.364 RESID 28 (K): HA 3.670 3.670 3.939 -0.269 RESID 28 (K): CA 59.600 59.600 59.023 0.577 RESID 28 (K): CB 32.200 32.200 32.138 0.062 RESID 28 (K): H 7.170 7.170 7.581 -0.411 RESID 29 (A): N 122.000 122.000 121.939 0.061 RESID 29 (A): HA 4.090 4.090 4.038 0.052 RESID 29 (A): CA 54.700 54.700 54.578 0.122 RESID 29 (A): CB 17.500 17.500 17.940 -0.440 RESID 29 (A): H 7.200 7.200 7.015 0.185 RESID 30 (F): N 119.600 119.600 117.022 2.578 RESID 30 (F): HA 4.780 4.780 4.384 0.396 RESID 30 (F): CA 56.600 56.600 59.624 -3.024 RESID 30 (F): CB 37.400 37.400 38.561 -1.161 RESID 30 (F): H 8.610 8.610 7.578 1.032 RESID 31 (K): N 122.800 122.800 119.083 3.717 RESID 31 (K): HA 4.090 4.090 4.188 -0.098 RESID 31 (K): CA 59.700 59.700 59.696 0.004 RESID 31 (K): CB 31.600 31.600 32.118 -0.518 RESID 31 (K): H 9.030 9.030 8.294 0.736 RESID 32 (Q): N 119.600 119.600 116.615 2.985 RESID 32 (Q): HA 4.030 4.030 4.253 -0.223 RESID 32 (Q): CA 58.700 58.700 57.703 0.997 RESID 32 (Q): CB 28.100 28.100 28.740 -0.640 RESID 32 (Q): H 7.510 7.510 7.700 -0.190 RESID 33 (Y): N 120.400 120.400 121.175 -0.775 RESID 33 (Y): HA 4.250 4.250 4.342 -0.092 RESID 33 (Y): CA 61.800 61.800 60.816 0.984 RESID 33 (Y): CB 38.700 38.700 39.331 -0.631 RESID 33 (Y): H 8.080 8.080 8.128 -0.048 RESID 34 (A): N 122.300 122.300 120.757 1.543 RESID 34 (A): HA 3.780 3.780 3.838 -0.058 RESID 34 (A): CA 56.100 56.100 55.438 0.662 RESID 34 (A): CB 17.700 17.700 18.279 -0.579 RESID 34 (A): H 9.210 9.210 8.244 0.966 RESID 35 (N): N 117.700 117.700 115.766 1.934 RESID 35 (N): HA 4.460 4.460 4.523 -0.063 RESID 35 (N): CA 57.000 57.000 55.587 1.413 RESID 35 (N): CB 39.000 39.000 38.356 0.644 RESID 35 (N): H 8.390 8.390 8.149 0.241 RESID 36 (D): N 121.100 121.100 118.778 2.322 RESID 36 (D): HA 4.360 4.360 4.684 -0.324 RESID 36 (D): CA 56.700 56.700 54.853 1.847 RESID 36 (D): CB 40.000 40.000 41.367 -1.367 RESID 36 (D): H 8.830 8.830 7.993 0.837 RESID 37 (N): N 115.200 115.200 116.898 -1.698 RESID 37 (N): HA 4.610 4.610 4.805 -0.195 RESID 37 (N): CA 53.700 53.700 52.544 1.156 RESID 37 (N): CB 40.000 40.000 38.806 1.194 RESID 37 (N): H 7.390 7.390 7.696 -0.306 RESID 38 (G): N 108.200 108.200 108.823 -0.623 RESID 38 (G): CA 46.400 46.400 46.297 0.103 RESID 38 (G): H 7.800 7.800 7.718 0.082 RESID 39 (V): N 120.800 120.800 120.221 0.579 RESID 39 (V): HA 4.140 4.140 4.608 -0.468 RESID 39 (V): CA 61.700 61.700 61.072 0.628 RESID 39 (V): CB 33.300 33.300 34.376 -1.076 RESID 39 (V): H 8.120 8.120 7.841 0.279 RESID 40 (D): N 128.000 128.000 124.843 3.157 RESID 40 (D): HA 4.890 4.890 4.886 0.004 RESID 40 (D): CA 52.800 52.800 53.874 -1.074 RESID 40 (D): CB 43.100 43.100 44.578 -1.478 RESID 40 (D): H 8.770 8.770 8.620 0.150 RESID 41 (G): N 107.100 107.100 111.897 -4.797 RESID 41 (G): CA 45.400 45.400 45.651 -0.251 RESID 41 (G): H 7.910 7.910 8.307 -0.397 RESID 42 (V): N 120.300 120.300 119.593 0.707 RESID 42 (V): HA 4.380 4.380 4.536 -0.156 RESID 42 (V): CA 62.100 62.100 60.828 1.272 RESID 42 (V): CB 33.400 33.400 33.251 0.149 RESID 42 (V): H 8.250 8.250 8.520 -0.270 RESID 43 (W): N 130.700 130.700 122.169 8.531 RESID 43 (W): HA 5.360 5.360 5.432 -0.072 RESID 43 (W): CA 57.600 57.600 56.229 1.371 RESID 43 (W): CB 30.200 30.200 30.945 -0.745 RESID 43 (W): H 9.360 9.360 8.641 0.719 RESID 44 (T): N 114.500 114.500 118.797 -4.297 RESID 44 (T): HA 4.830 4.830 4.531 0.299 RESID 44 (T): CA 60.300 60.300 61.696 -1.396 RESID 44 (T): CB 72.100 72.100 69.336 2.764 RESID 44 (T): H 9.400 9.400 8.266 1.134 RESID 45 (Y): N 120.100 120.100 128.570 -8.470 RESID 45 (Y): HA 4.970 4.970 4.885 0.085 RESID 45 (Y): CA 57.000 57.000 55.209 1.791 RESID 45 (Y): CB 41.600 41.600 40.835 0.765 RESID 45 (Y): H 8.580 8.580 8.376 0.204 RESID 46 (D): N 128.300 128.300 126.793 1.507 RESID 46 (D): HA 4.580 4.580 4.412 0.168 RESID 46 (D): CA 51.900 51.900 51.735 0.165 RESID 46 (D): CB 43.100 43.100 43.691 -0.591 RESID 46 (D): H 7.580 7.580 7.837 -0.257 RESID 47 (D): N 124.800 124.800 123.872 0.928 RESID 47 (D): HA 4.110 4.110 4.669 -0.559 RESID 47 (D): CA 56.500 56.500 55.004 1.496 RESID 47 (D): CB 42.100 42.100 40.370 1.730 RESID 47 (D): H 8.590 8.590 8.283 0.307 RESID 48 (A): N 119.700 119.700 122.534 -2.834 RESID 48 (A): HA 4.090 4.090 4.439 -0.349 RESID 48 (A): CA 55.000 55.000 53.644 1.356 RESID 48 (A): CB 18.300 18.300 20.572 -2.272 RESID 48 (A): H 8.340 8.340 7.841 0.499 RESID 49 (T): N 103.200 103.200 114.102 -10.902 RESID 49 (T): HA 4.390 4.390 4.400 -0.010 RESID 49 (T): CA 60.200 60.200 61.552 -1.352 RESID 49 (T): CB 70.000 70.000 68.538 1.462 RESID 49 (T): H 7.000 7.000 8.513 -1.513 RESID 50 (K): N 123.100 123.100 120.370 2.730 RESID 50 (K): HA 4.190 4.190 4.318 -0.128 RESID 50 (K): CA 56.600 56.600 57.748 -1.148 RESID 50 (K): CB 28.600 28.600 30.506 -1.906 RESID 50 (K): H 7.860 7.860 7.976 -0.116 RESID 51 (T): N 111.200 111.200 115.855 -4.655 RESID 51 (T): HA 5.490 5.490 4.644 0.846 RESID 51 (T): CA 62.300 62.300 62.559 -0.259 RESID 51 (T): CB 72.100 72.100 70.588 1.512 RESID 51 (T): H 7.390 7.390 7.575 -0.185 RESID 52 (F): N 131.000 131.000 127.773 3.227 RESID 52 (F): HA 5.630 5.630 5.297 0.333 RESID 52 (F): CA 57.300 57.300 56.726 0.574 RESID 52 (F): CB 42.600 42.600 42.612 -0.012 RESID 52 (F): H 10.390 10.390 8.503 1.887 RESID 53 (T): N 117.400 117.400 120.367 -2.967 RESID 53 (T): HA 5.270 5.270 4.916 0.354 RESID 53 (T): CA 61.200 61.200 61.130 0.070 RESID 53 (T): CB 71.000 71.000 71.939 -0.939 RESID 53 (T): H 9.180 9.180 8.309 0.871 RESID 54 (V): N 123.000 123.000 124.430 -1.430 RESID 54 (V): HA 4.460 4.460 4.255 0.205 RESID 54 (V): CA 58.100 58.100 60.255 -2.155 RESID 54 (V): CB 32.300 32.300 31.499 0.801 RESID 54 (V): H 8.280 8.280 8.122 0.158 RESID 55 (T): N 123.900 123.900 123.170 0.730 RESID 55 (T): HA 4.700 4.700 4.691 0.009 RESID 55 (T): CA 61.200 61.200 60.983 0.217 RESID 55 (T): CB 70.700 70.700 69.861 0.839 RESID 55 (T): H 8.320 8.320 7.927 0.393 N HA C CA CB H RESID 3 (Y): 2.012 0.370 ----- 0.849 1.082 -0.108 RESID 4 (K): 1.126 0.367 ----- 0.010 -0.305 0.104 RESID 5 (L): -1.930 0.016 ----- -0.309 -1.222 0.004 RESID 6 (V): -0.034 -0.463 ----- 1.172 -1.205 0.228 RESID 7 (I): 0.891 -0.174 ----- 0.130 1.087 0.627 RESID 8 (N): 3.437 0.375 ----- -1.460 -0.900 0.862 RESID 9 (G): 1.848 ----- ----- -0.110 ----- 0.366 RESID 10 (K): 0.536 -0.169 ----- 0.269 -0.007 0.951 RESID 11 (T): -4.286 -0.070 ----- 0.045 0.976 0.588 RESID 12 (L): 1.124 -0.123 ----- -0.112 -0.800 -0.099 RESID 13 (K): -0.297 -0.516 ----- -0.713 -0.578 -0.193 RESID 14 (G): -1.199 ----- ----- -0.742 ----- 0.116 RESID 15 (E): -2.042 0.696 ----- -1.162 0.730 -0.091 RESID 16 (T): -7.560 0.135 ----- -0.782 0.198 0.053 RESID 17 (T): -8.148 0.588 ----- -0.961 2.900 -0.398 RESID 18 (T): -1.532 -0.004 ----- 1.135 -0.485 -0.351 RESID 19 (K): 4.559 0.284 ----- 0.098 -2.002 -0.370 RESID 20 (A): 0.280 0.149 ----- -0.849 1.712 0.981 RESID 21 (V): 0.951 -0.152 ----- -0.442 0.610 0.167 RESID 22 (D): -0.580 -0.042 ----- -1.341 0.368 -0.372 RESID 23 (A): -4.130 -0.046 ----- -0.502 -0.923 -0.482 RESID 24 (E): 1.261 -0.036 ----- 0.547 0.089 -0.369 RESID 25 (T): 2.046 -0.403 ----- 1.659 -0.709 0.632 RESID 26 (A): 0.467 -0.434 ----- 0.453 -0.180 -0.819 RESID 27 (E): -0.917 -1.125 ----- 0.018 -0.161 -0.060 RESID 28 (K): -2.364 -0.269 ----- 0.577 0.062 -0.411 RESID 29 (A): 0.061 0.052 ----- 0.122 -0.440 0.185 RESID 30 (F): 2.578 0.396 ----- -3.024 -1.161 1.032 RESID 31 (K): 3.717 -0.098 ----- 0.004 -0.518 0.736 RESID 32 (Q): 2.985 -0.223 ----- 0.997 -0.640 -0.190 RESID 33 (Y): -0.775 -0.092 ----- 0.984 -0.631 -0.048 RESID 34 (A): 1.543 -0.058 ----- 0.662 -0.579 0.966 RESID 35 (N): 1.934 -0.063 ----- 1.413 0.644 0.241 RESID 36 (D): 2.322 -0.324 ----- 1.847 -1.367 0.837 RESID 37 (N): -1.698 -0.195 ----- 1.156 1.194 -0.306 RESID 38 (G): -0.623 ----- ----- 0.103 ----- 0.082 RESID 39 (V): 0.579 -0.468 ----- 0.628 -1.076 0.279 RESID 40 (D): 3.157 0.004 ----- -1.074 -1.478 0.150 RESID 41 (G): -4.797 ----- ----- -0.251 ----- -0.397 RESID 42 (V): 0.707 -0.156 ----- 1.272 0.149 -0.270 RESID 43 (W): 8.531 -0.072 ----- 1.371 -0.745 0.719 RESID 44 (T): -4.297 0.299 ----- -1.396 2.764 1.134 RESID 45 (Y): -8.470 0.085 ----- 1.791 0.765 0.204 RESID 46 (D): 1.507 0.168 ----- 0.165 -0.591 -0.257 RESID 47 (D): 0.928 -0.559 ----- 1.496 1.730 0.307 RESID 48 (A): -2.834 -0.349 ----- 1.356 -2.272 0.499 RESID 49 (T): -10.902 -0.010 ----- -1.352 1.462 -1.513 RESID 50 (K): 2.730 -0.128 ----- -1.148 -1.906 -0.116 RESID 51 (T): -4.655 0.846 ----- -0.259 1.512 -0.185 RESID 52 (F): 3.227 0.333 ----- 0.574 -0.012 1.887 RESID 53 (T): -2.967 0.354 ----- 0.070 -0.939 0.871 RESID 54 (V): -1.430 0.205 ----- -2.155 0.801 0.158 RESID 55 (T): 0.730 0.009 ----- 0.217 0.839 0.393 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 53 Average Difference: 0.390 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 58 Average Difference: 0.009 +/- 0.345 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: 1.032 ppm Count: 54 Average Difference: -0.066 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 50 Average Difference: 0.069 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 54 Average Difference: -0.175 +/- 0.571 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.618 0.432 RESID 2 (Q): CA 55.600 55.600 55.590 0.010 RESID 2 (Q): CB 30.700 30.700 31.667 -0.967 RESID 2 (Q): H 8.410 8.410 7.843 0.567 RESID 3 (Y): N 124.000 124.000 123.184 0.816 RESID 3 (Y): HA 5.360 5.360 4.953 0.407 RESID 3 (Y): CA 57.100 57.100 56.403 0.697 RESID 3 (Y): CB 43.600 43.600 42.203 1.397 RESID 3 (Y): H 9.070 9.070 9.316 -0.246 RESID 4 (K): N 122.500 122.500 122.881 -0.381 RESID 4 (K): HA 5.220 5.220 4.797 0.423 RESID 4 (K): CA 55.000 55.000 54.579 0.421 RESID 4 (K): CB 36.000 36.000 35.911 0.089 RESID 4 (K): H 9.100 9.100 8.487 0.613 RESID 5 (L): N 126.400 126.400 128.810 -2.410 RESID 5 (L): HA 4.970 4.970 5.021 -0.051 RESID 5 (L): CA 52.800 52.800 53.407 -0.607 RESID 5 (L): CB 42.600 42.600 43.880 -1.280 RESID 5 (L): H 8.620 8.620 8.744 -0.124 RESID 6 (V): N 127.000 127.000 127.748 -0.748 RESID 6 (V): HA 4.160 4.160 4.293 -0.133 RESID 6 (V): CA 62.300 62.300 60.936 1.364 RESID 6 (V): CB 32.700 32.700 32.658 0.042 RESID 6 (V): H 9.190 9.190 9.176 0.014 RESID 7 (I): N 125.400 125.400 128.025 -2.625 RESID 7 (I): HA 4.090 4.090 4.475 -0.385 RESID 7 (I): CA 60.700 60.700 60.572 0.128 RESID 7 (I): CB 39.000 39.000 39.605 -0.605 RESID 7 (I): H 8.800 8.800 7.796 1.004 RESID 8 (N): N 128.900 128.900 124.948 3.952 RESID 8 (N): HA 5.280 5.280 4.988 0.292 RESID 8 (N): CA 50.800 50.800 52.553 -1.753 RESID 8 (N): CB 38.100 38.100 39.856 -1.756 RESID 8 (N): H 8.990 8.990 8.873 0.117 RESID 9 (G): N 110.200 110.200 108.537 1.663 RESID 9 (G): CA 44.700 44.700 43.872 0.828 RESID 9 (G): H 7.920 7.920 7.730 0.190 RESID 10 (K): N 120.700 120.700 119.609 1.091 RESID 10 (K): HA 4.060 4.060 4.221 -0.161 RESID 10 (K): CA 59.200 59.200 58.586 0.615 RESID 10 (K): CB 32.900 32.900 32.984 -0.084 RESID 10 (K): H 9.520 9.520 8.762 0.758 RESID 11 (T): N 108.900 108.900 109.389 -0.489 RESID 11 (T): HA 4.360 4.360 4.342 0.018 RESID 11 (T): CA 62.000 62.000 61.923 0.077 RESID 11 (T): CB 69.800 69.800 69.562 0.238 RESID 11 (T): H 8.790 8.790 7.857 0.933 RESID 12 (L): N 125.700 125.700 124.179 1.521 RESID 12 (L): HA 4.440 4.440 4.392 0.048 RESID 12 (L): CA 55.000 55.000 55.103 -0.103 RESID 12 (L): CB 43.300 43.300 42.805 0.495 RESID 12 (L): H 7.580 7.580 7.977 -0.397 RESID 13 (K): N 123.500 123.500 125.693 -2.193 RESID 13 (K): HA 5.120 5.120 4.566 0.554 RESID 13 (K): CA 53.900 53.900 56.125 -2.225 RESID 13 (K): CB 34.800 34.800 33.469 1.331 RESID 13 (K): H 8.140 8.140 8.540 -0.400 RESID 14 (G): N 109.100 109.100 110.083 -0.983 RESID 14 (G): CA 45.200 45.200 44.594 0.606 RESID 14 (G): H 8.340 8.340 8.016 0.324 RESID 15 (E): N 118.200 118.200 119.291 -1.091 RESID 15 (E): HA 5.600 5.600 4.865 0.735 RESID 15 (E): CA 54.500 54.500 55.191 -0.691 RESID 15 (E): CB 33.800 33.800 32.316 1.484 RESID 15 (E): H 8.390 8.390 8.393 -0.003 RESID 16 (T): N 115.600 115.600 119.285 -3.685 RESID 16 (T): HA 4.730 4.730 4.576 0.154 RESID 16 (T): CA 60.600 60.600 61.959 -1.359 RESID 16 (T): CB 69.500 69.500 70.096 -0.596 RESID 16 (T): H 8.820 8.820 8.322 0.498 RESID 17 (T): N 111.800 111.800 119.185 -7.385 RESID 17 (T): HA 5.790 5.790 5.086 0.704 RESID 17 (T): CA 59.800 59.800 60.544 -0.744 RESID 17 (T): CB 73.100 73.100 70.324 2.776 RESID 17 (T): H 8.140 8.140 8.345 -0.205 RESID 18 (T): N 115.100 115.100 117.475 -2.375 RESID 18 (T): HA 4.640 4.640 4.698 -0.058 RESID 18 (T): CA 61.900 61.900 61.730 0.170 RESID 18 (T): CB 70.000 70.000 72.030 -2.030 RESID 18 (T): H 8.930 8.930 9.314 -0.384 RESID 19 (K): N 124.300 124.300 120.138 4.162 RESID 19 (K): HA 5.330 5.330 4.724 0.606 RESID 19 (K): CA 55.000 55.000 55.136 -0.136 RESID 19 (K): CB 33.800 33.800 34.497 -0.697 RESID 19 (K): H 7.950 7.950 8.352 -0.402 RESID 20 (A): N 124.600 124.600 123.959 0.641 RESID 20 (A): HA 4.780 4.780 4.586 0.194 RESID 20 (A): CA 50.900 50.900 51.801 -0.901 RESID 20 (A): CB 23.800 23.800 21.599 2.201 RESID 20 (A): H 9.110 9.110 7.704 1.406 RESID 21 (V): N 115.300 115.300 115.298 0.002 RESID 21 (V): HA 4.110 4.110 4.054 0.056 RESID 21 (V): CA 63.300 63.300 64.665 -1.365 RESID 21 (V): CB 32.200 32.200 31.792 0.408 RESID 21 (V): H 8.480 8.480 8.341 0.139 RESID 22 (D): N 115.200 115.200 113.835 1.365 RESID 22 (D): HA 4.710 4.710 4.934 -0.224 RESID 22 (D): CA 52.400 52.400 52.546 -0.146 RESID 22 (D): CB 42.200 42.200 42.036 0.164 RESID 22 (D): H 7.310 7.310 7.733 -0.423 RESID 23 (A): N 121.000 121.000 122.431 -1.431 RESID 23 (A): HA 3.340 3.340 3.403 -0.063 RESID 23 (A): CA 54.900 54.900 54.889 0.011 RESID 23 (A): CB 17.500 17.500 18.438 -0.938 RESID 23 (A): H 8.370 8.370 8.656 -0.286 RESID 24 (E): N 118.900 118.900 119.390 -0.490 RESID 24 (E): HA 3.860 3.860 3.841 0.019 RESID 24 (E): CA 59.700 59.700 59.584 0.117 RESID 24 (E): CB 29.100 29.100 28.924 0.176 RESID 24 (E): H 8.410 8.410 8.351 0.059 RESID 25 (T): N 117.400 117.400 113.331 4.069 RESID 25 (T): HA 3.670 3.670 4.136 -0.466 RESID 25 (T): CA 66.800 66.800 64.120 2.680 RESID 25 (T): CB 68.000 68.000 68.667 -0.667 RESID 25 (T): H 8.380 8.380 7.621 0.759 RESID 26 (A): N 125.100 125.100 124.359 0.741 RESID 26 (A): HA 3.190 3.190 3.598 -0.408 RESID 26 (A): CA 55.000 55.000 54.826 0.174 RESID 26 (A): CB 17.300 17.300 17.555 -0.255 RESID 26 (A): H 7.220 7.220 8.009 -0.789 RESID 27 (E): N 117.400 117.400 118.505 -1.105 RESID 27 (E): HA 2.590 2.590 3.798 -1.208 RESID 27 (E): CA 59.700 59.700 59.704 -0.004 RESID 27 (E): CB 29.200 29.200 29.433 -0.233 RESID 27 (E): H 8.370 8.370 8.285 0.085 RESID 28 (K): N 116.300 116.300 119.001 -2.701 RESID 28 (K): HA 3.670 3.670 3.794 -0.124 RESID 28 (K): CA 59.600 59.600 59.297 0.303 RESID 28 (K): CB 32.200 32.200 31.818 0.382 RESID 28 (K): H 7.170 7.170 7.593 -0.423 RESID 29 (A): N 122.000 122.000 120.587 1.413 RESID 29 (A): HA 4.090 4.090 3.968 0.122 RESID 29 (A): CA 54.700 54.700 54.608 0.092 RESID 29 (A): CB 17.500 17.500 18.171 -0.671 RESID 29 (A): H 7.200 7.200 7.307 -0.107 RESID 30 (F): N 119.600 119.600 116.252 3.348 RESID 30 (F): HA 4.780 4.780 4.382 0.398 RESID 30 (F): CA 56.600 56.600 59.825 -3.225 RESID 30 (F): CB 37.400 37.400 38.759 -1.359 RESID 30 (F): H 8.610 8.610 7.232 1.378 RESID 31 (K): N 122.800 122.800 120.257 2.543 RESID 31 (K): HA 4.090 4.090 4.114 -0.024 RESID 31 (K): CA 59.700 59.700 60.151 -0.451 RESID 31 (K): CB 31.600 31.600 31.802 -0.202 RESID 31 (K): H 9.030 9.030 8.526 0.504 RESID 32 (Q): N 119.600 119.600 117.446 2.154 RESID 32 (Q): HA 4.030 4.030 4.082 -0.052 RESID 32 (Q): CA 58.700 58.700 58.730 -0.030 RESID 32 (Q): CB 28.100 28.100 28.439 -0.339 RESID 32 (Q): H 7.510 7.510 8.517 -1.007 RESID 33 (Y): N 120.400 120.400 121.119 -0.719 RESID 33 (Y): HA 4.250 4.250 4.291 -0.041 RESID 33 (Y): CA 61.800 61.800 60.796 1.004 RESID 33 (Y): CB 38.700 38.700 38.819 -0.119 RESID 33 (Y): H 8.080 8.080 7.883 0.197 RESID 34 (A): N 122.300 122.300 120.666 1.634 RESID 34 (A): HA 3.780 3.780 3.818 -0.038 RESID 34 (A): CA 56.100 56.100 55.667 0.433 RESID 34 (A): CB 17.700 17.700 18.473 -0.773 RESID 34 (A): H 9.210 9.210 8.205 1.005 RESID 35 (N): N 117.700 117.700 115.817 1.883 RESID 35 (N): HA 4.460 4.460 4.546 -0.086 RESID 35 (N): CA 57.000 57.000 55.689 1.311 RESID 35 (N): CB 39.000 39.000 38.378 0.622 RESID 35 (N): H 8.390 8.390 8.551 -0.161 RESID 36 (D): N 121.100 121.100 119.134 1.966 RESID 36 (D): HA 4.360 4.360 4.695 -0.335 RESID 36 (D): CA 56.700 56.700 55.065 1.635 RESID 36 (D): CB 40.000 40.000 40.654 -0.654 RESID 36 (D): H 8.830 8.830 7.872 0.958 RESID 37 (N): N 115.200 115.200 116.532 -1.332 RESID 37 (N): HA 4.610 4.610 4.803 -0.193 RESID 37 (N): CA 53.700 53.700 52.470 1.230 RESID 37 (N): CB 40.000 40.000 39.096 0.904 RESID 37 (N): H 7.390 7.390 7.692 -0.302 RESID 38 (G): N 108.200 108.200 108.683 -0.483 RESID 38 (G): CA 46.400 46.400 46.082 0.318 RESID 38 (G): H 7.800 7.800 7.713 0.087 RESID 39 (V): N 120.800 120.800 119.963 0.837 RESID 39 (V): HA 4.140 4.140 4.223 -0.083 RESID 39 (V): CA 61.700 61.700 61.285 0.415 RESID 39 (V): CB 33.300 33.300 34.633 -1.333 RESID 39 (V): H 8.120 8.120 7.903 0.217 RESID 40 (D): N 128.000 128.000 124.950 3.050 RESID 40 (D): HA 4.890 4.890 4.810 0.080 RESID 40 (D): CA 52.800 52.800 54.187 -1.387 RESID 40 (D): CB 43.100 43.100 43.900 -0.800 RESID 40 (D): H 8.770 8.770 8.414 0.356 RESID 41 (G): N 107.100 107.100 111.105 -4.005 RESID 41 (G): CA 45.400 45.400 45.528 -0.128 RESID 41 (G): H 7.910 7.910 8.154 -0.244 RESID 42 (V): N 120.300 120.300 119.679 0.621 RESID 42 (V): HA 4.380 4.380 4.405 -0.025 RESID 42 (V): CA 62.100 62.100 61.609 0.491 RESID 42 (V): CB 33.400 33.400 33.896 -0.496 RESID 42 (V): H 8.250 8.250 8.451 -0.201 RESID 43 (W): N 130.700 130.700 123.098 7.602 RESID 43 (W): HA 5.360 5.360 5.349 0.011 RESID 43 (W): CA 57.600 57.600 56.157 1.443 RESID 43 (W): CB 30.200 30.200 31.020 -0.820 RESID 43 (W): H 9.360 9.360 8.617 0.743 RESID 44 (T): N 114.500 114.500 119.568 -5.068 RESID 44 (T): HA 4.830 4.830 4.654 0.176 RESID 44 (T): CA 60.300 60.300 61.687 -1.387 RESID 44 (T): CB 72.100 72.100 69.036 3.064 RESID 44 (T): H 9.400 9.400 8.587 0.813 RESID 45 (Y): N 120.100 120.100 127.405 -7.305 RESID 45 (Y): HA 4.970 4.970 5.130 -0.160 RESID 45 (Y): CA 57.000 57.000 55.029 1.971 RESID 45 (Y): CB 41.600 41.600 40.481 1.119 RESID 45 (Y): H 8.580 8.580 8.281 0.298 RESID 46 (D): N 128.300 128.300 123.884 4.416 RESID 46 (D): HA 4.580 4.580 4.414 0.166 RESID 46 (D): CA 51.900 51.900 51.608 0.292 RESID 46 (D): CB 43.100 43.100 44.273 -1.173 RESID 46 (D): H 7.580 7.580 7.870 -0.290 RESID 47 (D): N 124.800 124.800 123.908 0.892 RESID 47 (D): HA 4.110 4.110 4.783 -0.673 RESID 47 (D): CA 56.500 56.500 55.160 1.340 RESID 47 (D): CB 42.100 42.100 40.738 1.362 RESID 47 (D): H 8.590 8.590 8.295 0.295 RESID 48 (A): N 119.700 119.700 122.392 -2.692 RESID 48 (A): HA 4.090 4.090 4.516 -0.426 RESID 48 (A): CA 55.000 55.000 53.873 1.127 RESID 48 (A): CB 18.300 18.300 20.311 -2.011 RESID 48 (A): H 8.340 8.340 8.160 0.180 RESID 49 (T): N 103.200 103.200 111.241 -8.041 RESID 49 (T): HA 4.390 4.390 4.471 -0.081 RESID 49 (T): CA 60.200 60.200 60.726 -0.526 RESID 49 (T): CB 70.000 70.000 69.272 0.729 RESID 49 (T): H 7.000 7.000 7.804 -0.804 RESID 50 (K): N 123.100 123.100 117.317 5.783 RESID 50 (K): HA 4.190 4.190 4.372 -0.182 RESID 50 (K): CA 56.600 56.600 57.451 -0.851 RESID 50 (K): CB 28.600 28.600 29.587 -0.987 RESID 50 (K): H 7.860 7.860 8.149 -0.289 RESID 51 (T): N 111.200 111.200 116.111 -4.911 RESID 51 (T): HA 5.490 5.490 4.719 0.771 RESID 51 (T): CA 62.300 62.300 62.633 -0.333 RESID 51 (T): CB 72.100 72.100 70.084 2.016 RESID 51 (T): H 7.390 7.390 7.746 -0.356 RESID 52 (F): N 131.000 131.000 129.865 1.135 RESID 52 (F): HA 5.630 5.630 5.107 0.523 RESID 52 (F): CA 57.300 57.300 56.980 0.320 RESID 52 (F): CB 42.600 42.600 40.404 2.196 RESID 52 (F): H 10.390 10.390 9.012 1.378 RESID 53 (T): N 117.400 117.400 120.600 -3.200 RESID 53 (T): HA 5.270 5.270 5.065 0.205 RESID 53 (T): CA 61.200 61.200 60.883 0.318 RESID 53 (T): CB 71.000 71.000 70.784 0.216 RESID 53 (T): H 9.180 9.180 9.193 -0.013 RESID 54 (V): N 123.000 123.000 125.825 -2.825 RESID 54 (V): HA 4.460 4.460 4.285 0.175 RESID 54 (V): CA 58.100 58.100 60.865 -2.765 RESID 54 (V): CB 32.300 32.300 33.218 -0.918 RESID 54 (V): H 8.280 8.280 8.935 -0.655 RESID 55 (T): N 123.900 123.900 124.132 -0.232 RESID 55 (T): HA 4.700 4.700 4.442 0.258 RESID 55 (T): CA 61.200 61.200 62.325 -1.125 RESID 55 (T): CB 70.700 70.700 69.768 0.932 RESID 55 (T): H 8.320 8.320 8.442 -0.122 N HA C CA CB H RESID 3 (Y): 0.816 0.407 ----- 0.697 1.397 -0.246 RESID 4 (K): -0.381 0.423 ----- 0.421 0.089 0.613 RESID 5 (L): -2.410 -0.051 ----- -0.607 -1.280 -0.124 RESID 6 (V): -0.748 -0.133 ----- 1.364 0.042 0.014 RESID 7 (I): -2.625 -0.385 ----- 0.128 -0.605 1.004 RESID 8 (N): 3.952 0.292 ----- -1.753 -1.756 0.117 RESID 9 (G): 1.663 ----- ----- 0.828 ----- 0.190 RESID 10 (K): 1.091 -0.161 ----- 0.615 -0.084 0.758 RESID 11 (T): -0.489 0.018 ----- 0.077 0.238 0.933 RESID 12 (L): 1.521 0.048 ----- -0.103 0.495 -0.397 RESID 13 (K): -2.193 0.554 ----- -2.225 1.331 -0.400 RESID 14 (G): -0.983 ----- ----- 0.606 ----- 0.324 RESID 15 (E): -1.091 0.735 ----- -0.691 1.484 -0.003 RESID 16 (T): -3.685 0.154 ----- -1.359 -0.596 0.498 RESID 17 (T): -7.385 0.704 ----- -0.744 2.776 -0.205 RESID 18 (T): -2.375 -0.058 ----- 0.170 -2.030 -0.384 RESID 19 (K): 4.162 0.606 ----- -0.136 -0.697 -0.402 RESID 20 (A): 0.641 0.194 ----- -0.901 2.201 1.406 RESID 21 (V): 0.002 0.056 ----- -1.365 0.408 0.139 RESID 22 (D): 1.365 -0.224 ----- -0.146 0.164 -0.423 RESID 23 (A): -1.431 -0.063 ----- 0.011 -0.938 -0.286 RESID 24 (E): -0.490 0.019 ----- 0.117 0.176 0.059 RESID 25 (T): 4.069 -0.466 ----- 2.680 -0.667 0.759 RESID 26 (A): 0.741 -0.408 ----- 0.174 -0.255 -0.789 RESID 27 (E): -1.105 -1.208 ----- -0.004 -0.233 0.085 RESID 28 (K): -2.701 -0.124 ----- 0.303 0.382 -0.423 RESID 29 (A): 1.413 0.122 ----- 0.092 -0.671 -0.107 RESID 30 (F): 3.348 0.398 ----- -3.225 -1.359 1.378 RESID 31 (K): 2.543 -0.024 ----- -0.451 -0.202 0.504 RESID 32 (Q): 2.154 -0.052 ----- -0.030 -0.339 -1.007 RESID 33 (Y): -0.719 -0.041 ----- 1.004 -0.119 0.197 RESID 34 (A): 1.634 -0.038 ----- 0.433 -0.773 1.005 RESID 35 (N): 1.883 -0.086 ----- 1.311 0.622 -0.161 RESID 36 (D): 1.966 -0.335 ----- 1.635 -0.654 0.958 RESID 37 (N): -1.332 -0.193 ----- 1.230 0.904 -0.302 RESID 38 (G): -0.483 ----- ----- 0.318 ----- 0.087 RESID 39 (V): 0.837 -0.083 ----- 0.415 -1.333 0.217 RESID 40 (D): 3.050 0.080 ----- -1.387 -0.800 0.356 RESID 41 (G): -4.005 ----- ----- -0.128 ----- -0.244 RESID 42 (V): 0.621 -0.025 ----- 0.491 -0.496 -0.201 RESID 43 (W): 7.602 0.011 ----- 1.443 -0.820 0.743 RESID 44 (T): -5.068 0.176 ----- -1.387 3.064 0.813 RESID 45 (Y): -7.305 -0.160 ----- 1.971 1.119 0.298 RESID 46 (D): 4.416 0.166 ----- 0.292 -1.173 -0.290 RESID 47 (D): 0.892 -0.673 ----- 1.340 1.362 0.295 RESID 48 (A): -2.692 -0.426 ----- 1.127 -2.011 0.180 RESID 49 (T): -8.041 -0.081 ----- -0.526 0.729 -0.804 RESID 50 (K): 5.783 -0.182 ----- -0.851 -0.987 -0.289 RESID 51 (T): -4.911 0.771 ----- -0.333 2.016 -0.356 RESID 52 (F): 1.135 0.523 ----- 0.320 2.196 1.378 RESID 53 (T): -3.200 0.205 ----- 0.318 0.216 -0.013 RESID 54 (V): -2.825 0.175 ----- -2.765 -0.918 -0.655 RESID 55 (T): -0.232 0.258 ----- -1.125 0.932 -0.122 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 53 Average Difference: 0.219 +/- 3.197 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 58 Average Difference: -0.016 +/- 0.372 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: 1.112 ppm Count: 54 Average Difference: 0.006 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 50 Average Difference: -0.032 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 54 Average Difference: -0.134 +/- 0.570 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.654 0.397 RESID 2 (Q): CA 55.600 55.600 55.699 -0.099 RESID 2 (Q): CB 30.700 30.700 31.459 -0.759 RESID 2 (Q): H 8.410 8.410 7.926 0.484 RESID 3 (Y): N 124.000 124.000 122.982 1.018 RESID 3 (Y): HA 5.360 5.360 4.882 0.478 RESID 3 (Y): CA 57.100 57.100 56.467 0.633 RESID 3 (Y): CB 43.600 43.600 41.920 1.680 RESID 3 (Y): H 9.070 9.070 8.425 0.645 RESID 4 (K): N 122.500 122.500 121.181 1.319 RESID 4 (K): HA 5.220 5.220 4.861 0.359 RESID 4 (K): CA 55.000 55.000 54.682 0.318 RESID 4 (K): CB 36.000 36.000 36.397 -0.397 RESID 4 (K): H 9.100 9.100 8.504 0.596 RESID 5 (L): N 126.400 126.400 128.259 -1.859 RESID 5 (L): HA 4.970 4.970 4.709 0.261 RESID 5 (L): CA 52.800 52.800 53.664 -0.864 RESID 5 (L): CB 42.600 42.600 43.484 -0.885 RESID 5 (L): H 8.620 8.620 8.812 -0.192 RESID 6 (V): N 127.000 127.000 128.525 -1.525 RESID 6 (V): HA 4.160 4.160 4.226 -0.066 RESID 6 (V): CA 62.300 62.300 61.884 0.416 RESID 6 (V): CB 32.700 32.700 32.720 -0.020 RESID 6 (V): H 9.190 9.190 9.191 -0.001 RESID 7 (I): N 125.400 125.400 127.528 -2.128 RESID 7 (I): HA 4.090 4.090 4.581 -0.491 RESID 7 (I): CA 60.700 60.700 60.262 0.438 RESID 7 (I): CB 39.000 39.000 40.155 -1.155 RESID 7 (I): H 8.800 8.800 7.726 1.074 RESID 8 (N): N 128.900 128.900 123.322 5.578 RESID 8 (N): HA 5.280 5.280 4.991 0.289 RESID 8 (N): CA 50.800 50.800 52.683 -1.883 RESID 8 (N): CB 38.100 38.100 40.063 -1.963 RESID 8 (N): H 8.990 8.990 8.910 0.080 RESID 9 (G): N 110.200 110.200 108.179 2.021 RESID 9 (G): CA 44.700 44.700 43.562 1.138 RESID 9 (G): H 7.920 7.920 8.292 -0.372 RESID 10 (K): N 120.700 120.700 121.851 -1.151 RESID 10 (K): HA 4.060 4.060 4.148 -0.088 RESID 10 (K): CA 59.200 59.200 59.226 -0.026 RESID 10 (K): CB 32.900 32.900 32.858 0.042 RESID 10 (K): H 9.520 9.520 8.350 1.170 RESID 11 (T): N 108.900 108.900 111.630 -2.730 RESID 11 (T): HA 4.360 4.360 4.390 -0.030 RESID 11 (T): CA 62.000 62.000 61.940 0.060 RESID 11 (T): CB 69.800 69.800 69.293 0.506 RESID 11 (T): H 8.790 8.790 8.168 0.622 RESID 12 (L): N 125.700 125.700 123.454 2.246 RESID 12 (L): HA 4.440 4.440 4.508 -0.068 RESID 12 (L): CA 55.000 55.000 55.634 -0.634 RESID 12 (L): CB 43.300 43.300 45.216 -1.916 RESID 12 (L): H 7.580 7.580 7.530 0.050 RESID 13 (K): N 123.500 123.500 124.331 -0.831 RESID 13 (K): HA 5.120 5.120 4.648 0.472 RESID 13 (K): CA 53.900 53.900 56.261 -2.361 RESID 13 (K): CB 34.800 34.800 33.188 1.612 RESID 13 (K): H 8.140 8.140 8.535 -0.395 RESID 14 (G): N 109.100 109.100 110.010 -0.910 RESID 14 (G): CA 45.200 45.200 44.817 0.383 RESID 14 (G): H 8.340 8.340 7.819 0.521 RESID 15 (E): N 118.200 118.200 119.086 -0.886 RESID 15 (E): HA 5.600 5.600 4.872 0.728 RESID 15 (E): CA 54.500 54.500 55.725 -1.225 RESID 15 (E): CB 33.800 33.800 33.080 0.720 RESID 15 (E): H 8.390 8.390 8.482 -0.092 RESID 16 (T): N 115.600 115.600 119.965 -4.365 RESID 16 (T): HA 4.730 4.730 4.580 0.150 RESID 16 (T): CA 60.600 60.600 61.853 -1.253 RESID 16 (T): CB 69.500 69.500 69.915 -0.415 RESID 16 (T): H 8.820 8.820 8.369 0.451 RESID 17 (T): N 111.800 111.800 120.070 -8.270 RESID 17 (T): HA 5.790 5.790 5.269 0.521 RESID 17 (T): CA 59.800 59.800 60.497 -0.697 RESID 17 (T): CB 73.100 73.100 70.559 2.541 RESID 17 (T): H 8.140 8.140 8.507 -0.367 RESID 18 (T): N 115.100 115.100 117.428 -2.328 RESID 18 (T): HA 4.640 4.640 4.694 -0.054 RESID 18 (T): CA 61.900 61.900 61.133 0.767 RESID 18 (T): CB 70.000 70.000 70.494 -0.494 RESID 18 (T): H 8.930 8.930 8.938 -0.008 RESID 19 (K): N 124.300 124.300 119.183 5.117 RESID 19 (K): HA 5.330 5.330 4.805 0.525 RESID 19 (K): CA 55.000 55.000 54.998 0.002 RESID 19 (K): CB 33.800 33.800 34.594 -0.794 RESID 19 (K): H 7.950 7.950 8.220 -0.270 RESID 20 (A): N 124.600 124.600 124.283 0.317 RESID 20 (A): HA 4.780 4.780 4.595 0.185 RESID 20 (A): CA 50.900 50.900 51.748 -0.848 RESID 20 (A): CB 23.800 23.800 21.214 2.586 RESID 20 (A): H 9.110 9.110 8.128 0.982 RESID 21 (V): N 115.300 115.300 118.616 -3.316 RESID 21 (V): HA 4.110 4.110 3.935 0.175 RESID 21 (V): CA 63.300 63.300 64.631 -1.331 RESID 21 (V): CB 32.200 32.200 32.076 0.124 RESID 21 (V): H 8.480 8.480 8.446 0.034 RESID 22 (D): N 115.200 115.200 113.659 1.541 RESID 22 (D): HA 4.710 4.710 4.930 -0.220 RESID 22 (D): CA 52.400 52.400 52.466 -0.066 RESID 22 (D): CB 42.200 42.200 41.920 0.280 RESID 22 (D): H 7.310 7.310 7.642 -0.332 RESID 23 (A): N 121.000 121.000 122.247 -1.247 RESID 23 (A): HA 3.340 3.340 3.529 -0.189 RESID 23 (A): CA 54.900 54.900 54.985 -0.085 RESID 23 (A): CB 17.500 17.500 18.442 -0.942 RESID 23 (A): H 8.370 8.370 8.721 -0.351 RESID 24 (E): N 118.900 118.900 118.400 0.500 RESID 24 (E): HA 3.860 3.860 3.857 0.003 RESID 24 (E): CA 59.700 59.700 59.367 0.333 RESID 24 (E): CB 29.100 29.100 29.057 0.043 RESID 24 (E): H 8.410 8.410 8.205 0.205 RESID 25 (T): N 117.400 117.400 113.501 3.899 RESID 25 (T): HA 3.670 3.670 4.112 -0.442 RESID 25 (T): CA 66.800 66.800 64.205 2.595 RESID 25 (T): CB 68.000 68.000 68.754 -0.754 RESID 25 (T): H 8.380 8.380 7.848 0.532 RESID 26 (A): N 125.100 125.100 124.328 0.772 RESID 26 (A): HA 3.190 3.190 3.679 -0.489 RESID 26 (A): CA 55.000 55.000 54.982 0.018 RESID 26 (A): CB 17.300 17.300 17.721 -0.422 RESID 26 (A): H 7.220 7.220 8.263 -1.043 RESID 27 (E): N 117.400 117.400 118.658 -1.258 RESID 27 (E): HA 2.590 2.590 4.007 -1.417 RESID 27 (E): CA 59.700 59.700 59.794 -0.094 RESID 27 (E): CB 29.200 29.200 29.506 -0.306 RESID 27 (E): H 8.370 8.370 8.335 0.035 RESID 28 (K): N 116.300 116.300 119.048 -2.748 RESID 28 (K): HA 3.670 3.670 3.799 -0.129 RESID 28 (K): CA 59.600 59.600 59.187 0.413 RESID 28 (K): CB 32.200 32.200 31.914 0.286 RESID 28 (K): H 7.170 7.170 7.465 -0.295 RESID 29 (A): N 122.000 122.000 120.709 1.291 RESID 29 (A): HA 4.090 4.090 4.007 0.083 RESID 29 (A): CA 54.700 54.700 54.536 0.164 RESID 29 (A): CB 17.500 17.500 17.905 -0.405 RESID 29 (A): H 7.200 7.200 7.271 -0.071 RESID 30 (F): N 119.600 119.600 117.179 2.421 RESID 30 (F): HA 4.780 4.780 4.488 0.292 RESID 30 (F): CA 56.600 56.600 60.435 -3.835 RESID 30 (F): CB 37.400 37.400 39.009 -1.609 RESID 30 (F): H 8.610 8.610 7.255 1.355 RESID 31 (K): N 122.800 122.800 118.614 4.186 RESID 31 (K): HA 4.090 4.090 4.157 -0.067 RESID 31 (K): CA 59.700 59.700 59.224 0.476 RESID 31 (K): CB 31.600 31.600 31.378 0.222 RESID 31 (K): H 9.030 9.030 8.544 0.486 RESID 32 (Q): N 119.600 119.600 117.574 2.026 RESID 32 (Q): HA 4.030 4.030 4.215 -0.185 RESID 32 (Q): CA 58.700 58.700 57.972 0.728 RESID 32 (Q): CB 28.100 28.100 28.832 -0.732 RESID 32 (Q): H 7.510 7.510 7.671 -0.161 RESID 33 (Y): N 120.400 120.400 120.096 0.304 RESID 33 (Y): HA 4.250 4.250 4.453 -0.203 RESID 33 (Y): CA 61.800 61.800 60.214 1.586 RESID 33 (Y): CB 38.700 38.700 39.774 -1.074 RESID 33 (Y): H 8.080 8.080 8.160 -0.080 RESID 34 (A): N 122.300 122.300 121.196 1.104 RESID 34 (A): HA 3.780 3.780 3.827 -0.047 RESID 34 (A): CA 56.100 56.100 55.584 0.516 RESID 34 (A): CB 17.700 17.700 18.214 -0.514 RESID 34 (A): H 9.210 9.210 8.151 1.059 RESID 35 (N): N 117.700 117.700 115.354 2.346 RESID 35 (N): HA 4.460 4.460 4.529 -0.069 RESID 35 (N): CA 57.000 57.000 55.758 1.242 RESID 35 (N): CB 39.000 39.000 38.338 0.662 RESID 35 (N): H 8.390 8.390 8.089 0.301 RESID 36 (D): N 121.100 121.100 117.595 3.505 RESID 36 (D): HA 4.360 4.360 4.629 -0.269 RESID 36 (D): CA 56.700 56.700 54.757 1.944 RESID 36 (D): CB 40.000 40.000 41.151 -1.151 RESID 36 (D): H 8.830 8.830 7.877 0.953 RESID 37 (N): N 115.200 115.200 115.902 -0.702 RESID 37 (N): HA 4.610 4.610 4.641 -0.031 RESID 37 (N): CA 53.700 53.700 53.291 0.409 RESID 37 (N): CB 40.000 40.000 40.175 -0.175 RESID 37 (N): H 7.390 7.390 7.535 -0.145 RESID 38 (G): N 108.200 108.200 108.492 -0.292 RESID 38 (G): CA 46.400 46.400 45.338 1.062 RESID 38 (G): H 7.800 7.800 8.024 -0.224 RESID 39 (V): N 120.800 120.800 121.477 -0.677 RESID 39 (V): HA 4.140 4.140 4.152 -0.012 RESID 39 (V): CA 61.700 61.700 62.010 -0.310 RESID 39 (V): CB 33.300 33.300 32.827 0.473 RESID 39 (V): H 8.120 8.120 8.155 -0.035 RESID 40 (D): N 128.000 128.000 126.296 1.704 RESID 40 (D): HA 4.890 4.890 4.822 0.068 RESID 40 (D): CA 52.800 52.800 53.042 -0.242 RESID 40 (D): CB 43.100 43.100 44.257 -1.157 RESID 40 (D): H 8.770 8.770 8.365 0.405 RESID 41 (G): N 107.100 107.100 111.152 -4.052 RESID 41 (G): CA 45.400 45.400 45.370 0.030 RESID 41 (G): H 7.910 7.910 8.357 -0.447 RESID 42 (V): N 120.300 120.300 122.576 -2.276 RESID 42 (V): HA 4.380 4.380 4.213 0.167 RESID 42 (V): CA 62.100 62.100 62.311 -0.211 RESID 42 (V): CB 33.400 33.400 33.136 0.264 RESID 42 (V): H 8.250 8.250 8.387 -0.137 RESID 43 (W): N 130.700 130.700 126.400 4.300 RESID 43 (W): HA 5.360 5.360 5.096 0.264 RESID 43 (W): CA 57.600 57.600 55.810 1.790 RESID 43 (W): CB 30.200 30.200 30.928 -0.728 RESID 43 (W): H 9.360 9.360 8.501 0.859 RESID 44 (T): N 114.500 114.500 115.902 -1.402 RESID 44 (T): HA 4.830 4.830 4.744 0.086 RESID 44 (T): CA 60.300 60.300 59.702 0.598 RESID 44 (T): CB 72.100 72.100 71.040 1.060 RESID 44 (T): H 9.400 9.400 8.187 1.213 RESID 45 (Y): N 120.100 120.100 119.779 0.321 RESID 45 (Y): HA 4.970 4.970 4.881 0.089 RESID 45 (Y): CA 57.000 57.000 56.266 0.734 RESID 45 (Y): CB 41.600 41.600 40.660 0.940 RESID 45 (Y): H 8.580 8.580 8.035 0.545 RESID 46 (D): N 128.300 128.300 123.458 4.842 RESID 46 (D): HA 4.580 4.580 4.484 0.096 RESID 46 (D): CA 51.900 51.900 51.515 0.385 RESID 46 (D): CB 43.100 43.100 43.362 -0.262 RESID 46 (D): H 7.580 7.580 8.463 -0.883 RESID 47 (D): N 124.800 124.800 125.151 -0.351 RESID 47 (D): HA 4.110 4.110 4.782 -0.672 RESID 47 (D): CA 56.500 56.500 54.816 1.683 RESID 47 (D): CB 42.100 42.100 40.204 1.896 RESID 47 (D): H 8.590 8.590 8.534 0.056 RESID 48 (A): N 119.700 119.700 121.447 -1.747 RESID 48 (A): HA 4.090 4.090 4.525 -0.435 RESID 48 (A): CA 55.000 55.000 53.413 1.587 RESID 48 (A): CB 18.300 18.300 20.491 -2.191 RESID 48 (A): H 8.340 8.340 8.243 0.097 RESID 49 (T): N 103.200 103.200 113.740 -10.540 RESID 49 (T): HA 4.390 4.390 4.580 -0.190 RESID 49 (T): CA 60.200 60.200 61.550 -1.350 RESID 49 (T): CB 70.000 70.000 69.567 0.433 RESID 49 (T): H 7.000 7.000 8.072 -1.072 RESID 50 (K): N 123.100 123.100 117.585 5.515 RESID 50 (K): HA 4.190 4.190 4.398 -0.208 RESID 50 (K): CA 56.600 56.600 57.395 -0.795 RESID 50 (K): CB 28.600 28.600 29.947 -1.347 RESID 50 (K): H 7.860 7.860 8.083 -0.223 RESID 51 (T): N 111.200 111.200 115.647 -4.447 RESID 51 (T): HA 5.490 5.490 4.885 0.605 RESID 51 (T): CA 62.300 62.300 62.416 -0.116 RESID 51 (T): CB 72.100 72.100 71.602 0.498 RESID 51 (T): H 7.390 7.390 7.748 -0.358 RESID 52 (F): N 131.000 131.000 127.700 3.300 RESID 52 (F): HA 5.630 5.630 5.177 0.453 RESID 52 (F): CA 57.300 57.300 56.337 0.963 RESID 52 (F): CB 42.600 42.600 42.338 0.262 RESID 52 (F): H 10.390 10.390 9.070 1.320 RESID 53 (T): N 117.400 117.400 120.441 -3.041 RESID 53 (T): HA 5.270 5.270 5.136 0.134 RESID 53 (T): CA 61.200 61.200 60.969 0.231 RESID 53 (T): CB 71.000 71.000 70.449 0.551 RESID 53 (T): H 9.180 9.180 8.772 0.408 RESID 54 (V): N 123.000 123.000 126.424 -3.424 RESID 54 (V): HA 4.460 4.460 4.392 0.068 RESID 54 (V): CA 58.100 58.100 60.978 -2.878 RESID 54 (V): CB 32.300 32.300 32.695 -0.395 RESID 54 (V): H 8.280 8.280 9.025 -0.745 RESID 55 (T): N 123.900 123.900 123.565 0.335 RESID 55 (T): HA 4.700 4.700 4.428 0.272 RESID 55 (T): CA 61.200 61.200 62.297 -1.097 RESID 55 (T): CB 70.700 70.700 69.843 0.857 RESID 55 (T): H 8.320 8.320 8.030 0.290 N HA C CA CB H RESID 3 (Y): 1.018 0.478 ----- 0.633 1.680 0.645 RESID 4 (K): 1.319 0.359 ----- 0.318 -0.397 0.596 RESID 5 (L): -1.859 0.261 ----- -0.864 -0.885 -0.192 RESID 6 (V): -1.525 -0.066 ----- 0.416 -0.020 -0.001 RESID 7 (I): -2.128 -0.491 ----- 0.438 -1.155 1.074 RESID 8 (N): 5.578 0.289 ----- -1.883 -1.963 0.080 RESID 9 (G): 2.021 ----- ----- 1.138 ----- -0.372 RESID 10 (K): -1.151 -0.088 ----- -0.026 0.042 1.170 RESID 11 (T): -2.730 -0.030 ----- 0.060 0.506 0.622 RESID 12 (L): 2.246 -0.068 ----- -0.634 -1.916 0.050 RESID 13 (K): -0.831 0.472 ----- -2.361 1.612 -0.395 RESID 14 (G): -0.910 ----- ----- 0.383 ----- 0.521 RESID 15 (E): -0.886 0.728 ----- -1.225 0.720 -0.092 RESID 16 (T): -4.365 0.150 ----- -1.253 -0.415 0.451 RESID 17 (T): -8.270 0.521 ----- -0.697 2.541 -0.367 RESID 18 (T): -2.328 -0.054 ----- 0.767 -0.494 -0.008 RESID 19 (K): 5.117 0.525 ----- 0.002 -0.794 -0.270 RESID 20 (A): 0.317 0.185 ----- -0.848 2.586 0.982 RESID 21 (V): -3.316 0.175 ----- -1.331 0.124 0.034 RESID 22 (D): 1.541 -0.220 ----- -0.066 0.280 -0.332 RESID 23 (A): -1.247 -0.189 ----- -0.085 -0.942 -0.351 RESID 24 (E): 0.500 0.003 ----- 0.333 0.043 0.205 RESID 25 (T): 3.899 -0.442 ----- 2.595 -0.754 0.532 RESID 26 (A): 0.772 -0.489 ----- 0.018 -0.422 -1.043 RESID 27 (E): -1.258 -1.417 ----- -0.094 -0.306 0.035 RESID 28 (K): -2.748 -0.129 ----- 0.413 0.286 -0.295 RESID 29 (A): 1.291 0.083 ----- 0.164 -0.405 -0.071 RESID 30 (F): 2.421 0.292 ----- -3.835 -1.609 1.355 RESID 31 (K): 4.186 -0.067 ----- 0.476 0.222 0.486 RESID 32 (Q): 2.026 -0.185 ----- 0.728 -0.732 -0.161 RESID 33 (Y): 0.304 -0.203 ----- 1.586 -1.074 -0.080 RESID 34 (A): 1.104 -0.047 ----- 0.516 -0.514 1.059 RESID 35 (N): 2.346 -0.069 ----- 1.242 0.662 0.301 RESID 36 (D): 3.505 -0.269 ----- 1.944 -1.151 0.953 RESID 37 (N): -0.702 -0.031 ----- 0.409 -0.175 -0.145 RESID 38 (G): -0.292 ----- ----- 1.062 ----- -0.224 RESID 39 (V): -0.677 -0.012 ----- -0.310 0.473 -0.035 RESID 40 (D): 1.704 0.068 ----- -0.242 -1.157 0.405 RESID 41 (G): -4.052 ----- ----- 0.030 ----- -0.447 RESID 42 (V): -2.276 0.167 ----- -0.211 0.264 -0.137 RESID 43 (W): 4.300 0.264 ----- 1.790 -0.728 0.859 RESID 44 (T): -1.402 0.086 ----- 0.598 1.060 1.213 RESID 45 (Y): 0.321 0.089 ----- 0.734 0.940 0.545 RESID 46 (D): 4.842 0.096 ----- 0.385 -0.262 -0.883 RESID 47 (D): -0.351 -0.672 ----- 1.683 1.896 0.056 RESID 48 (A): -1.747 -0.435 ----- 1.587 -2.191 0.097 RESID 49 (T): -10.540 -0.190 ----- -1.350 0.433 -1.072 RESID 50 (K): 5.515 -0.208 ----- -0.795 -1.347 -0.223 RESID 51 (T): -4.447 0.605 ----- -0.116 0.498 -0.358 RESID 52 (F): 3.300 0.453 ----- 0.963 0.262 1.320 RESID 53 (T): -3.041 0.134 ----- 0.231 0.551 0.408 RESID 54 (V): -3.424 0.068 ----- -2.878 -0.395 -0.745 RESID 55 (T): 0.335 0.272 ----- -1.097 0.857 0.290 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 53 Average Difference: 0.126 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 58 Average Difference: -0.018 +/- 0.361 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: 1.170 ppm Count: 54 Average Difference: -0.025 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 50 Average Difference: 0.088 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 54 Average Difference: -0.158 +/- 0.585 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 3.919 1.131 RESID 2 (Q): CA 55.600 55.600 56.061 -0.461 RESID 2 (Q): CB 30.700 30.700 28.415 2.285 RESID 2 (Q): H 8.410 8.410 8.247 0.163 RESID 3 (Y): N 124.000 124.000 121.700 2.300 RESID 3 (Y): HA 5.360 5.360 4.958 0.402 RESID 3 (Y): CA 57.100 57.100 56.348 0.752 RESID 3 (Y): CB 43.600 43.600 41.989 1.611 RESID 3 (Y): H 9.070 9.070 8.472 0.598 RESID 4 (K): N 122.500 122.500 121.337 1.163 RESID 4 (K): HA 5.220 5.220 4.692 0.528 RESID 4 (K): CA 55.000 55.000 55.055 -0.055 RESID 4 (K): CB 36.000 36.000 36.158 -0.158 RESID 4 (K): H 9.100 9.100 8.554 0.546 RESID 5 (L): N 126.400 126.400 128.479 -2.079 RESID 5 (L): HA 4.970 4.970 4.624 0.346 RESID 5 (L): CA 52.800 52.800 53.641 -0.841 RESID 5 (L): CB 42.600 42.600 43.690 -1.089 RESID 5 (L): H 8.620 8.620 8.690 -0.070 RESID 6 (V): N 127.000 127.000 128.753 -1.753 RESID 6 (V): HA 4.160 4.160 4.214 -0.054 RESID 6 (V): CA 62.300 62.300 61.747 0.553 RESID 6 (V): CB 32.700 32.700 32.388 0.312 RESID 6 (V): H 9.190 9.190 9.146 0.044 RESID 7 (I): N 125.400 125.400 127.794 -2.394 RESID 7 (I): HA 4.090 4.090 4.447 -0.357 RESID 7 (I): CA 60.700 60.700 60.409 0.291 RESID 7 (I): CB 39.000 39.000 39.890 -0.890 RESID 7 (I): H 8.800 8.800 7.715 1.085 RESID 8 (N): N 128.900 128.900 123.342 5.558 RESID 8 (N): HA 5.280 5.280 4.982 0.298 RESID 8 (N): CA 50.800 50.800 52.688 -1.888 RESID 8 (N): CB 38.100 38.100 40.101 -2.001 RESID 8 (N): H 8.990 8.990 8.930 0.060 RESID 9 (G): N 110.200 110.200 107.407 2.793 RESID 9 (G): CA 44.700 44.700 43.751 0.949 RESID 9 (G): H 7.920 7.920 8.215 -0.295 RESID 10 (K): N 120.700 120.700 121.111 -0.411 RESID 10 (K): HA 4.060 4.060 4.207 -0.147 RESID 10 (K): CA 59.200 59.200 58.246 0.954 RESID 10 (K): CB 32.900 32.900 32.670 0.230 RESID 10 (K): H 9.520 9.520 8.689 0.831 RESID 11 (T): N 108.900 108.900 111.601 -2.701 RESID 11 (T): HA 4.360 4.360 4.373 -0.013 RESID 11 (T): CA 62.000 62.000 61.863 0.137 RESID 11 (T): CB 69.800 69.800 69.825 -0.025 RESID 11 (T): H 8.790 8.790 7.732 1.058 RESID 12 (L): N 125.700 125.700 123.741 1.959 RESID 12 (L): HA 4.440 4.440 4.502 -0.062 RESID 12 (L): CA 55.000 55.000 55.287 -0.287 RESID 12 (L): CB 43.300 43.300 44.985 -1.685 RESID 12 (L): H 7.580 7.580 7.496 0.084 RESID 13 (K): N 123.500 123.500 124.649 -1.149 RESID 13 (K): HA 5.120 5.120 4.596 0.524 RESID 13 (K): CA 53.900 53.900 55.997 -2.097 RESID 13 (K): CB 34.800 34.800 33.201 1.599 RESID 13 (K): H 8.140 8.140 8.539 -0.399 RESID 14 (G): N 109.100 109.100 110.542 -1.442 RESID 14 (G): CA 45.200 45.200 44.590 0.610 RESID 14 (G): H 8.340 8.340 7.988 0.352 RESID 15 (E): N 118.200 118.200 119.481 -1.281 RESID 15 (E): HA 5.600 5.600 4.855 0.745 RESID 15 (E): CA 54.500 54.500 55.735 -1.235 RESID 15 (E): CB 33.800 33.800 32.874 0.926 RESID 15 (E): H 8.390 8.390 8.460 -0.070 RESID 16 (T): N 115.600 115.600 122.734 -7.134 RESID 16 (T): HA 4.730 4.730 4.679 0.050 RESID 16 (T): CA 60.600 60.600 61.590 -0.991 RESID 16 (T): CB 69.500 69.500 69.606 -0.106 RESID 16 (T): H 8.820 8.820 8.578 0.242 RESID 17 (T): N 111.800 111.800 119.106 -7.306 RESID 17 (T): HA 5.790 5.790 5.323 0.467 RESID 17 (T): CA 59.800 59.800 60.240 -0.440 RESID 17 (T): CB 73.100 73.100 70.886 2.214 RESID 17 (T): H 8.140 8.140 8.572 -0.432 RESID 18 (T): N 115.100 115.100 117.330 -2.230 RESID 18 (T): HA 4.640 4.640 4.684 -0.044 RESID 18 (T): CA 61.900 61.900 61.440 0.460 RESID 18 (T): CB 70.000 70.000 69.856 0.144 RESID 18 (T): H 8.930 8.930 8.827 0.103 RESID 19 (K): N 124.300 124.300 119.215 5.085 RESID 19 (K): HA 5.330 5.330 4.882 0.448 RESID 19 (K): CA 55.000 55.000 55.045 -0.045 RESID 19 (K): CB 33.800 33.800 34.971 -1.171 RESID 19 (K): H 7.950 7.950 8.372 -0.422 RESID 20 (A): N 124.600 124.600 123.858 0.742 RESID 20 (A): HA 4.780 4.780 4.550 0.230 RESID 20 (A): CA 50.900 50.900 51.517 -0.617 RESID 20 (A): CB 23.800 23.800 21.902 1.898 RESID 20 (A): H 9.110 9.110 8.084 1.026 RESID 21 (V): N 115.300 115.300 119.548 -4.248 RESID 21 (V): HA 4.110 4.110 3.929 0.181 RESID 21 (V): CA 63.300 63.300 65.144 -1.844 RESID 21 (V): CB 32.200 32.200 31.378 0.822 RESID 21 (V): H 8.480 8.480 8.537 -0.057 RESID 22 (D): N 115.200 115.200 114.343 0.857 RESID 22 (D): HA 4.710 4.710 5.022 -0.312 RESID 22 (D): CA 52.400 52.400 52.689 -0.289 RESID 22 (D): CB 42.200 42.200 42.355 -0.155 RESID 22 (D): H 7.310 7.310 7.782 -0.472 RESID 23 (A): N 121.000 121.000 122.358 -1.358 RESID 23 (A): HA 3.340 3.340 3.244 0.096 RESID 23 (A): CA 54.900 54.900 55.351 -0.451 RESID 23 (A): CB 17.500 17.500 18.504 -1.004 RESID 23 (A): H 8.370 8.370 8.708 -0.338 RESID 24 (E): N 118.900 118.900 118.185 0.715 RESID 24 (E): HA 3.860 3.860 3.879 -0.019 RESID 24 (E): CA 59.700 59.700 59.275 0.425 RESID 24 (E): CB 29.100 29.100 28.867 0.233 RESID 24 (E): H 8.410 8.410 8.713 -0.303 RESID 25 (T): N 117.400 117.400 115.555 1.845 RESID 25 (T): HA 3.670 3.670 4.016 -0.346 RESID 25 (T): CA 66.800 66.800 66.084 0.716 RESID 25 (T): CB 68.000 68.000 68.905 -0.905 RESID 25 (T): H 8.380 8.380 7.647 0.733 RESID 26 (A): N 125.100 125.100 124.456 0.644 RESID 26 (A): HA 3.190 3.190 3.511 -0.321 RESID 26 (A): CA 55.000 55.000 54.896 0.104 RESID 26 (A): CB 17.300 17.300 17.501 -0.201 RESID 26 (A): H 7.220 7.220 7.595 -0.375 RESID 27 (E): N 117.400 117.400 117.480 -0.080 RESID 27 (E): HA 2.590 2.590 4.038 -1.448 RESID 27 (E): CA 59.700 59.700 59.677 0.023 RESID 27 (E): CB 29.200 29.200 29.442 -0.242 RESID 27 (E): H 8.370 8.370 8.571 -0.201 RESID 28 (K): N 116.300 116.300 118.571 -2.271 RESID 28 (K): HA 3.670 3.670 4.006 -0.336 RESID 28 (K): CA 59.600 59.600 58.323 1.277 RESID 28 (K): CB 32.200 32.200 32.637 -0.437 RESID 28 (K): H 7.170 7.170 7.369 -0.199 RESID 29 (A): N 122.000 122.000 122.647 -0.647 RESID 29 (A): HA 4.090 4.090 3.958 0.132 RESID 29 (A): CA 54.700 54.700 54.740 -0.041 RESID 29 (A): CB 17.500 17.500 18.154 -0.654 RESID 29 (A): H 7.200 7.200 7.494 -0.294 RESID 30 (F): N 119.600 119.600 117.070 2.530 RESID 30 (F): HA 4.780 4.780 4.326 0.454 RESID 30 (F): CA 56.600 56.600 60.722 -4.122 RESID 30 (F): CB 37.400 37.400 38.421 -1.021 RESID 30 (F): H 8.610 8.610 8.375 0.235 RESID 31 (K): N 122.800 122.800 118.602 4.198 RESID 31 (K): HA 4.090 4.090 4.002 0.088 RESID 31 (K): CA 59.700 59.700 58.688 1.012 RESID 31 (K): CB 31.600 31.600 31.564 0.036 RESID 31 (K): H 9.030 9.030 7.830 1.200 RESID 32 (Q): N 119.600 119.600 117.352 2.248 RESID 32 (Q): HA 4.030 4.030 4.263 -0.234 RESID 32 (Q): CA 58.700 58.700 57.924 0.776 RESID 32 (Q): CB 28.100 28.100 28.746 -0.646 RESID 32 (Q): H 7.510 7.510 7.651 -0.141 RESID 33 (Y): N 120.400 120.400 120.206 0.194 RESID 33 (Y): HA 4.250 4.250 4.452 -0.202 RESID 33 (Y): CA 61.800 61.800 59.591 2.209 RESID 33 (Y): CB 38.700 38.700 39.602 -0.902 RESID 33 (Y): H 8.080 8.080 8.058 0.022 RESID 34 (A): N 122.300 122.300 121.060 1.240 RESID 34 (A): HA 3.780 3.780 3.834 -0.054 RESID 34 (A): CA 56.100 56.100 55.971 0.129 RESID 34 (A): CB 17.700 17.700 18.434 -0.734 RESID 34 (A): H 9.210 9.210 8.141 1.069 RESID 35 (N): N 117.700 117.700 116.072 1.628 RESID 35 (N): HA 4.460 4.460 4.526 -0.066 RESID 35 (N): CA 57.000 57.000 55.601 1.399 RESID 35 (N): CB 39.000 39.000 38.340 0.660 RESID 35 (N): H 8.390 8.390 8.257 0.133 RESID 36 (D): N 121.100 121.100 119.318 1.782 RESID 36 (D): HA 4.360 4.360 4.643 -0.283 RESID 36 (D): CA 56.700 56.700 55.518 1.182 RESID 36 (D): CB 40.000 40.000 41.157 -1.157 RESID 36 (D): H 8.830 8.830 8.024 0.806 RESID 37 (N): N 115.200 115.200 116.379 -1.179 RESID 37 (N): HA 4.610 4.610 4.704 -0.094 RESID 37 (N): CA 53.700 53.700 52.945 0.755 RESID 37 (N): CB 40.000 40.000 39.022 0.978 RESID 37 (N): H 7.390 7.390 7.748 -0.358 RESID 38 (G): N 108.200 108.200 109.012 -0.812 RESID 38 (G): CA 46.400 46.400 45.708 0.692 RESID 38 (G): H 7.800 7.800 7.549 0.251 RESID 39 (V): N 120.800 120.800 119.773 1.027 RESID 39 (V): HA 4.140 4.140 4.549 -0.409 RESID 39 (V): CA 61.700 61.700 60.946 0.754 RESID 39 (V): CB 33.300 33.300 32.867 0.433 RESID 39 (V): H 8.120 8.120 7.977 0.143 RESID 40 (D): N 128.000 128.000 125.340 2.660 RESID 40 (D): HA 4.890 4.890 4.892 -0.002 RESID 40 (D): CA 52.800 52.800 53.557 -0.757 RESID 40 (D): CB 43.100 43.100 44.343 -1.243 RESID 40 (D): H 8.770 8.770 8.433 0.337 RESID 41 (G): N 107.100 107.100 111.134 -4.034 RESID 41 (G): CA 45.400 45.400 45.545 -0.145 RESID 41 (G): H 7.910 7.910 8.236 -0.326 RESID 42 (V): N 120.300 120.300 122.204 -1.904 RESID 42 (V): HA 4.380 4.380 4.276 0.104 RESID 42 (V): CA 62.100 62.100 62.465 -0.365 RESID 42 (V): CB 33.400 33.400 33.060 0.340 RESID 42 (V): H 8.250 8.250 8.409 -0.159 RESID 43 (W): N 130.700 130.700 125.774 4.926 RESID 43 (W): HA 5.360 5.360 5.291 0.069 RESID 43 (W): CA 57.600 57.600 56.023 1.577 RESID 43 (W): CB 30.200 30.200 30.792 -0.592 RESID 43 (W): H 9.360 9.360 8.358 1.002 RESID 44 (T): N 114.500 114.500 115.096 -0.596 RESID 44 (T): HA 4.830 4.830 4.804 0.026 RESID 44 (T): CA 60.300 60.300 60.416 -0.116 RESID 44 (T): CB 72.100 72.100 71.024 1.076 RESID 44 (T): H 9.400 9.400 8.106 1.294 RESID 45 (Y): N 120.100 120.100 120.358 -0.258 RESID 45 (Y): HA 4.970 4.970 4.975 -0.005 RESID 45 (Y): CA 57.000 57.000 56.170 0.830 RESID 45 (Y): CB 41.600 41.600 40.667 0.933 RESID 45 (Y): H 8.580 8.580 8.124 0.456 RESID 46 (D): N 128.300 128.300 123.475 4.825 RESID 46 (D): HA 4.580 4.580 4.415 0.165 RESID 46 (D): CA 51.900 51.900 52.022 -0.122 RESID 46 (D): CB 43.100 43.100 43.588 -0.488 RESID 46 (D): H 7.580 7.580 8.472 -0.892 RESID 47 (D): N 124.800 124.800 126.889 -2.089 RESID 47 (D): HA 4.110 4.110 4.801 -0.691 RESID 47 (D): CA 56.500 56.500 55.346 1.154 RESID 47 (D): CB 42.100 42.100 41.063 1.037 RESID 47 (D): H 8.590 8.590 8.429 0.161 RESID 48 (A): N 119.700 119.700 121.840 -2.140 RESID 48 (A): HA 4.090 4.090 4.437 -0.347 RESID 48 (A): CA 55.000 55.000 54.045 0.955 RESID 48 (A): CB 18.300 18.300 20.087 -1.787 RESID 48 (A): H 8.340 8.340 7.988 0.352 RESID 49 (T): N 103.200 103.200 114.049 -10.849 RESID 49 (T): HA 4.390 4.390 4.516 -0.126 RESID 49 (T): CA 60.200 60.200 61.129 -0.929 RESID 49 (T): CB 70.000 70.000 69.474 0.526 RESID 49 (T): H 7.000 7.000 8.184 -1.184 RESID 50 (K): N 123.100 123.100 117.258 5.842 RESID 50 (K): HA 4.190 4.190 4.317 -0.127 RESID 50 (K): CA 56.600 56.600 57.419 -0.819 RESID 50 (K): CB 28.600 28.600 29.667 -1.067 RESID 50 (K): H 7.860 7.860 8.067 -0.207 RESID 51 (T): N 111.200 111.200 115.427 -4.227 RESID 51 (T): HA 5.490 5.490 4.950 0.540 RESID 51 (T): CA 62.300 62.300 62.176 0.124 RESID 51 (T): CB 72.100 72.100 71.618 0.481 RESID 51 (T): H 7.390 7.390 7.715 -0.325 RESID 52 (F): N 131.000 131.000 126.870 4.130 RESID 52 (F): HA 5.630 5.630 5.233 0.397 RESID 52 (F): CA 57.300 57.300 56.350 0.950 RESID 52 (F): CB 42.600 42.600 42.757 -0.157 RESID 52 (F): H 10.390 10.390 9.149 1.242 RESID 53 (T): N 117.400 117.400 119.355 -1.955 RESID 53 (T): HA 5.270 5.270 5.177 0.093 RESID 53 (T): CA 61.200 61.200 61.342 -0.142 RESID 53 (T): CB 71.000 71.000 71.103 -0.103 RESID 53 (T): H 9.180 9.180 8.913 0.267 RESID 54 (V): N 123.000 123.000 126.773 -3.773 RESID 54 (V): HA 4.460 4.460 4.304 0.156 RESID 54 (V): CA 58.100 58.100 60.766 -2.666 RESID 54 (V): CB 32.300 32.300 33.152 -0.852 RESID 54 (V): H 8.280 8.280 9.018 -0.738 RESID 55 (T): N 123.900 123.900 123.883 0.017 RESID 55 (T): HA 4.700 4.700 4.456 0.244 RESID 55 (T): CA 61.200 61.200 62.221 -1.021 RESID 55 (T): CB 70.700 70.700 69.659 1.041 RESID 55 (T): H 8.320 8.320 8.051 0.269 N HA C CA CB H RESID 3 (Y): 2.300 0.402 ----- 0.752 1.611 0.598 RESID 4 (K): 1.163 0.528 ----- -0.055 -0.158 0.546 RESID 5 (L): -2.079 0.346 ----- -0.841 -1.089 -0.070 RESID 6 (V): -1.753 -0.054 ----- 0.553 0.312 0.044 RESID 7 (I): -2.394 -0.357 ----- 0.291 -0.890 1.085 RESID 8 (N): 5.558 0.298 ----- -1.888 -2.001 0.060 RESID 9 (G): 2.793 ----- ----- 0.949 ----- -0.295 RESID 10 (K): -0.411 -0.147 ----- 0.954 0.230 0.831 RESID 11 (T): -2.701 -0.013 ----- 0.137 -0.025 1.058 RESID 12 (L): 1.959 -0.062 ----- -0.287 -1.685 0.084 RESID 13 (K): -1.149 0.524 ----- -2.097 1.599 -0.399 RESID 14 (G): -1.442 ----- ----- 0.610 ----- 0.352 RESID 15 (E): -1.281 0.745 ----- -1.235 0.926 -0.070 RESID 16 (T): -7.134 0.050 ----- -0.991 -0.106 0.242 RESID 17 (T): -7.306 0.467 ----- -0.440 2.214 -0.432 RESID 18 (T): -2.230 -0.044 ----- 0.460 0.144 0.103 RESID 19 (K): 5.085 0.448 ----- -0.045 -1.171 -0.422 RESID 20 (A): 0.742 0.230 ----- -0.617 1.898 1.026 RESID 21 (V): -4.248 0.181 ----- -1.844 0.822 -0.057 RESID 22 (D): 0.857 -0.312 ----- -0.289 -0.155 -0.472 RESID 23 (A): -1.358 0.096 ----- -0.451 -1.004 -0.338 RESID 24 (E): 0.715 -0.019 ----- 0.425 0.233 -0.303 RESID 25 (T): 1.845 -0.346 ----- 0.716 -0.905 0.733 RESID 26 (A): 0.644 -0.321 ----- 0.104 -0.201 -0.375 RESID 27 (E): -0.080 -1.448 ----- 0.023 -0.242 -0.201 RESID 28 (K): -2.271 -0.336 ----- 1.277 -0.437 -0.199 RESID 29 (A): -0.647 0.132 ----- -0.041 -0.654 -0.294 RESID 30 (F): 2.530 0.454 ----- -4.122 -1.021 0.235 RESID 31 (K): 4.198 0.088 ----- 1.012 0.036 1.200 RESID 32 (Q): 2.248 -0.234 ----- 0.776 -0.646 -0.141 RESID 33 (Y): 0.194 -0.202 ----- 2.209 -0.902 0.022 RESID 34 (A): 1.240 -0.054 ----- 0.129 -0.734 1.069 RESID 35 (N): 1.628 -0.066 ----- 1.399 0.660 0.133 RESID 36 (D): 1.782 -0.283 ----- 1.182 -1.157 0.806 RESID 37 (N): -1.179 -0.094 ----- 0.755 0.978 -0.358 RESID 38 (G): -0.812 ----- ----- 0.692 ----- 0.251 RESID 39 (V): 1.027 -0.409 ----- 0.754 0.433 0.143 RESID 40 (D): 2.660 -0.002 ----- -0.757 -1.243 0.337 RESID 41 (G): -4.034 ----- ----- -0.145 ----- -0.326 RESID 42 (V): -1.904 0.104 ----- -0.365 0.340 -0.159 RESID 43 (W): 4.926 0.069 ----- 1.577 -0.592 1.002 RESID 44 (T): -0.596 0.026 ----- -0.116 1.076 1.294 RESID 45 (Y): -0.258 -0.005 ----- 0.830 0.933 0.456 RESID 46 (D): 4.825 0.165 ----- -0.122 -0.488 -0.892 RESID 47 (D): -2.089 -0.691 ----- 1.154 1.037 0.161 RESID 48 (A): -2.140 -0.347 ----- 0.955 -1.787 0.352 RESID 49 (T): -10.849 -0.126 ----- -0.929 0.526 -1.184 RESID 50 (K): 5.842 -0.127 ----- -0.819 -1.067 -0.207 RESID 51 (T): -4.227 0.540 ----- 0.124 0.481 -0.325 RESID 52 (F): 4.130 0.397 ----- 0.950 -0.157 1.242 RESID 53 (T): -1.955 0.093 ----- -0.142 -0.103 0.267 RESID 54 (V): -3.773 0.156 ----- -2.666 -0.852 -0.738 RESID 55 (T): 0.017 0.244 ----- -1.021 1.041 0.269 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 53 Average Difference: 0.215 +/- 3.302 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 58 Average Difference: -0.034 +/- 0.387 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: 1.112 ppm Count: 54 Average Difference: 0.019 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 50 Average Difference: 0.033 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 54 Average Difference: -0.146 +/- 0.567 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.958 0.092 RESID 2 (Q): CA 55.600 55.600 54.462 1.138 RESID 2 (Q): CB 30.700 30.700 30.017 0.683 RESID 2 (Q): H 8.410 8.410 8.071 0.339 RESID 3 (Y): N 124.000 124.000 123.062 0.938 RESID 3 (Y): HA 5.360 5.360 4.964 0.396 RESID 3 (Y): CA 57.100 57.100 56.851 0.249 RESID 3 (Y): CB 43.600 43.600 42.079 1.521 RESID 3 (Y): H 9.070 9.070 8.990 0.080 RESID 4 (K): N 122.500 122.500 121.924 0.576 RESID 4 (K): HA 5.220 5.220 4.967 0.253 RESID 4 (K): CA 55.000 55.000 54.860 0.140 RESID 4 (K): CB 36.000 36.000 36.524 -0.524 RESID 4 (K): H 9.100 9.100 8.579 0.521 RESID 5 (L): N 126.400 126.400 127.307 -0.907 RESID 5 (L): HA 4.970 4.970 4.531 0.439 RESID 5 (L): CA 52.800 52.800 53.320 -0.520 RESID 5 (L): CB 42.600 42.600 43.627 -1.027 RESID 5 (L): H 8.620 8.620 8.460 0.160 RESID 6 (V): N 127.000 127.000 127.751 -0.751 RESID 6 (V): HA 4.160 4.160 4.182 -0.022 RESID 6 (V): CA 62.300 62.300 61.338 0.962 RESID 6 (V): CB 32.700 32.700 32.035 0.665 RESID 6 (V): H 9.190 9.190 8.534 0.656 RESID 7 (I): N 125.400 125.400 128.858 -3.458 RESID 7 (I): HA 4.090 4.090 4.489 -0.399 RESID 7 (I): CA 60.700 60.700 60.763 -0.063 RESID 7 (I): CB 39.000 39.000 39.337 -0.337 RESID 7 (I): H 8.800 8.800 7.737 1.063 RESID 8 (N): N 128.900 128.900 124.249 4.651 RESID 8 (N): HA 5.280 5.280 4.997 0.283 RESID 8 (N): CA 50.800 50.800 52.539 -1.739 RESID 8 (N): CB 38.100 38.100 39.776 -1.676 RESID 8 (N): H 8.990 8.990 8.911 0.079 RESID 9 (G): N 110.200 110.200 107.583 2.617 RESID 9 (G): CA 44.700 44.700 43.802 0.898 RESID 9 (G): H 7.920 7.920 8.342 -0.422 RESID 10 (K): N 120.700 120.700 121.714 -1.014 RESID 10 (K): HA 4.060 4.060 4.185 -0.125 RESID 10 (K): CA 59.200 59.200 59.167 0.033 RESID 10 (K): CB 32.900 32.900 32.729 0.171 RESID 10 (K): H 9.520 9.520 8.788 0.732 RESID 11 (T): N 108.900 108.900 109.545 -0.645 RESID 11 (T): HA 4.360 4.360 4.468 -0.108 RESID 11 (T): CA 62.000 62.000 61.512 0.488 RESID 11 (T): CB 69.800 69.800 69.652 0.148 RESID 11 (T): H 8.790 8.790 7.948 0.842 RESID 12 (L): N 125.700 125.700 124.067 1.633 RESID 12 (L): HA 4.440 4.440 4.523 -0.083 RESID 12 (L): CA 55.000 55.000 55.551 -0.551 RESID 12 (L): CB 43.300 43.300 45.309 -2.010 RESID 12 (L): H 7.580 7.580 7.064 0.516 RESID 13 (K): N 123.500 123.500 124.053 -0.553 RESID 13 (K): HA 5.120 5.120 4.648 0.472 RESID 13 (K): CA 53.900 53.900 56.138 -2.238 RESID 13 (K): CB 34.800 34.800 33.293 1.507 RESID 13 (K): H 8.140 8.140 8.504 -0.364 RESID 14 (G): N 109.100 109.100 109.164 -0.064 RESID 14 (G): CA 45.200 45.200 44.286 0.914 RESID 14 (G): H 8.340 8.340 8.000 0.340 RESID 15 (E): N 118.200 118.200 119.197 -0.997 RESID 15 (E): HA 5.600 5.600 4.916 0.684 RESID 15 (E): CA 54.500 54.500 55.491 -0.991 RESID 15 (E): CB 33.800 33.800 32.815 0.985 RESID 15 (E): H 8.390 8.390 8.439 -0.049 RESID 16 (T): N 115.600 115.600 117.893 -2.293 RESID 16 (T): HA 4.730 4.730 4.582 0.148 RESID 16 (T): CA 60.600 60.600 61.765 -1.165 RESID 16 (T): CB 69.500 69.500 69.301 0.199 RESID 16 (T): H 8.820 8.820 8.408 0.412 RESID 17 (T): N 111.800 111.800 120.059 -8.259 RESID 17 (T): HA 5.790 5.790 5.607 0.183 RESID 17 (T): CA 59.800 59.800 60.448 -0.648 RESID 17 (T): CB 73.100 73.100 70.640 2.460 RESID 17 (T): H 8.140 8.140 8.321 -0.181 RESID 18 (T): N 115.100 115.100 118.382 -3.282 RESID 18 (T): HA 4.640 4.640 4.722 -0.082 RESID 18 (T): CA 61.900 61.900 61.125 0.775 RESID 18 (T): CB 70.000 70.000 69.978 0.022 RESID 18 (T): H 8.930 8.930 9.346 -0.416 RESID 19 (K): N 124.300 124.300 119.878 4.422 RESID 19 (K): HA 5.330 5.330 5.217 0.113 RESID 19 (K): CA 55.000 55.000 54.749 0.251 RESID 19 (K): CB 33.800 33.800 35.995 -2.195 RESID 19 (K): H 7.950 7.950 8.275 -0.325 RESID 20 (A): N 124.600 124.600 124.982 -0.382 RESID 20 (A): HA 4.780 4.780 4.690 0.090 RESID 20 (A): CA 50.900 50.900 51.753 -0.853 RESID 20 (A): CB 23.800 23.800 21.894 1.906 RESID 20 (A): H 9.110 9.110 8.082 1.028 RESID 21 (V): N 115.300 115.300 116.851 -1.551 RESID 21 (V): HA 4.110 4.110 3.920 0.190 RESID 21 (V): CA 63.300 63.300 65.071 -1.771 RESID 21 (V): CB 32.200 32.200 31.794 0.406 RESID 21 (V): H 8.480 8.480 8.382 0.098 RESID 22 (D): N 115.200 115.200 115.062 0.138 RESID 22 (D): HA 4.710 4.710 4.863 -0.153 RESID 22 (D): CA 52.400 52.400 52.282 0.118 RESID 22 (D): CB 42.200 42.200 42.349 -0.149 RESID 22 (D): H 7.310 7.310 7.771 -0.461 RESID 23 (A): N 121.000 121.000 121.606 -0.606 RESID 23 (A): HA 3.340 3.340 3.794 -0.454 RESID 23 (A): CA 54.900 54.900 55.435 -0.535 RESID 23 (A): CB 17.500 17.500 18.606 -1.106 RESID 23 (A): H 8.370 8.370 8.711 -0.341 RESID 24 (E): N 118.900 118.900 118.791 0.109 RESID 24 (E): HA 3.860 3.860 3.913 -0.053 RESID 24 (E): CA 59.700 59.700 59.561 0.139 RESID 24 (E): CB 29.100 29.100 29.000 0.100 RESID 24 (E): H 8.410 8.410 8.699 -0.289 RESID 25 (T): N 117.400 117.400 116.034 1.366 RESID 25 (T): HA 3.670 3.670 3.973 -0.303 RESID 25 (T): CA 66.800 66.800 66.409 0.391 RESID 25 (T): CB 68.000 68.000 68.488 -0.488 RESID 25 (T): H 8.380 8.380 8.413 -0.033 RESID 26 (A): N 125.100 125.100 123.987 1.113 RESID 26 (A): HA 3.190 3.190 3.745 -0.555 RESID 26 (A): CA 55.000 55.000 54.933 0.067 RESID 26 (A): CB 17.300 17.300 17.925 -0.625 RESID 26 (A): H 7.220 7.220 7.431 -0.211 RESID 27 (E): N 117.400 117.400 119.554 -2.154 RESID 27 (E): HA 2.590 2.590 3.653 -1.063 RESID 27 (E): CA 59.700 59.700 60.028 -0.328 RESID 27 (E): CB 29.200 29.200 29.524 -0.324 RESID 27 (E): H 8.370 8.370 8.733 -0.363 RESID 28 (K): N 116.300 116.300 118.867 -2.567 RESID 28 (K): HA 3.670 3.670 3.884 -0.214 RESID 28 (K): CA 59.600 59.600 59.089 0.511 RESID 28 (K): CB 32.200 32.200 32.323 -0.123 RESID 28 (K): H 7.170 7.170 7.433 -0.263 RESID 29 (A): N 122.000 122.000 122.025 -0.025 RESID 29 (A): HA 4.090 4.090 4.031 0.059 RESID 29 (A): CA 54.700 54.700 54.749 -0.049 RESID 29 (A): CB 17.500 17.500 18.014 -0.514 RESID 29 (A): H 7.200 7.200 7.388 -0.188 RESID 30 (F): N 119.600 119.600 118.856 0.744 RESID 30 (F): HA 4.780 4.780 4.264 0.516 RESID 30 (F): CA 56.600 56.600 60.188 -3.588 RESID 30 (F): CB 37.400 37.400 38.320 -0.920 RESID 30 (F): H 8.610 8.610 8.434 0.176 RESID 31 (K): N 122.800 122.800 119.389 3.411 RESID 31 (K): HA 4.090 4.090 4.065 0.025 RESID 31 (K): CA 59.700 59.700 59.132 0.568 RESID 31 (K): CB 31.600 31.600 31.810 -0.210 RESID 31 (K): H 9.030 9.030 8.335 0.695 RESID 32 (Q): N 119.600 119.600 116.856 2.744 RESID 32 (Q): HA 4.030 4.030 4.251 -0.221 RESID 32 (Q): CA 58.700 58.700 57.551 1.149 RESID 32 (Q): CB 28.100 28.100 29.188 -1.088 RESID 32 (Q): H 7.510 7.510 7.662 -0.152 RESID 33 (Y): N 120.400 120.400 120.642 -0.242 RESID 33 (Y): HA 4.250 4.250 4.396 -0.146 RESID 33 (Y): CA 61.800 61.800 60.580 1.220 RESID 33 (Y): CB 38.700 38.700 39.533 -0.833 RESID 33 (Y): H 8.080 8.080 8.234 -0.154 RESID 34 (A): N 122.300 122.300 120.933 1.367 RESID 34 (A): HA 3.780 3.780 3.831 -0.051 RESID 34 (A): CA 56.100 56.100 55.456 0.643 RESID 34 (A): CB 17.700 17.700 18.262 -0.562 RESID 34 (A): H 9.210 9.210 8.112 1.098 RESID 35 (N): N 117.700 117.700 115.839 1.861 RESID 35 (N): HA 4.460 4.460 4.483 -0.023 RESID 35 (N): CA 57.000 57.000 55.656 1.344 RESID 35 (N): CB 39.000 39.000 38.291 0.709 RESID 35 (N): H 8.390 8.390 8.070 0.320 RESID 36 (D): N 121.100 121.100 117.267 3.833 RESID 36 (D): HA 4.360 4.360 4.590 -0.230 RESID 36 (D): CA 56.700 56.700 54.849 1.851 RESID 36 (D): CB 40.000 40.000 41.327 -1.327 RESID 36 (D): H 8.830 8.830 7.846 0.984 RESID 37 (N): N 115.200 115.200 117.093 -1.893 RESID 37 (N): HA 4.610 4.610 4.774 -0.164 RESID 37 (N): CA 53.700 53.700 52.590 1.110 RESID 37 (N): CB 40.000 40.000 39.592 0.408 RESID 37 (N): H 7.390 7.390 7.841 -0.451 RESID 38 (G): N 108.200 108.200 107.848 0.352 RESID 38 (G): CA 46.400 46.400 45.552 0.848 RESID 38 (G): H 7.800 7.800 7.792 0.008 RESID 39 (V): N 120.800 120.800 119.219 1.581 RESID 39 (V): HA 4.140 4.140 4.419 -0.279 RESID 39 (V): CA 61.700 61.700 60.904 0.796 RESID 39 (V): CB 33.300 33.300 34.580 -1.280 RESID 39 (V): H 8.120 8.120 7.990 0.130 RESID 40 (D): N 128.000 128.000 124.747 3.253 RESID 40 (D): HA 4.890 4.890 4.914 -0.024 RESID 40 (D): CA 52.800 52.800 54.290 -1.490 RESID 40 (D): CB 43.100 43.100 44.587 -1.487 RESID 40 (D): H 8.770 8.770 8.785 -0.015 RESID 41 (G): N 107.100 107.100 112.006 -4.906 RESID 41 (G): CA 45.400 45.400 45.637 -0.237 RESID 41 (G): H 7.910 7.910 8.303 -0.393 RESID 42 (V): N 120.300 120.300 122.152 -1.852 RESID 42 (V): HA 4.380 4.380 4.248 0.132 RESID 42 (V): CA 62.100 62.100 62.583 -0.483 RESID 42 (V): CB 33.400 33.400 33.157 0.242 RESID 42 (V): H 8.250 8.250 8.508 -0.258 RESID 43 (W): N 130.700 130.700 125.073 5.627 RESID 43 (W): HA 5.360 5.360 5.055 0.305 RESID 43 (W): CA 57.600 57.600 56.078 1.522 RESID 43 (W): CB 30.200 30.200 30.417 -0.217 RESID 43 (W): H 9.360 9.360 8.531 0.829 RESID 44 (T): N 114.500 114.500 115.075 -0.575 RESID 44 (T): HA 4.830 4.830 4.634 0.196 RESID 44 (T): CA 60.300 60.300 61.024 -0.724 RESID 44 (T): CB 72.100 72.100 70.748 1.352 RESID 44 (T): H 9.400 9.400 8.192 1.208 RESID 45 (Y): N 120.100 120.100 120.969 -0.869 RESID 45 (Y): HA 4.970 4.970 4.688 0.282 RESID 45 (Y): CA 57.000 57.000 57.414 -0.414 RESID 45 (Y): CB 41.600 41.600 42.056 -0.456 RESID 45 (Y): H 8.580 8.580 8.260 0.320 RESID 46 (D): N 128.300 128.300 125.673 2.627 RESID 46 (D): HA 4.580 4.580 4.494 0.086 RESID 46 (D): CA 51.900 51.900 52.146 -0.246 RESID 46 (D): CB 43.100 43.100 43.874 -0.774 RESID 46 (D): H 7.580 7.580 7.649 -0.069 RESID 47 (D): N 124.800 124.800 126.142 -1.342 RESID 47 (D): HA 4.110 4.110 4.327 -0.217 RESID 47 (D): CA 56.500 56.500 54.627 1.873 RESID 47 (D): CB 42.100 42.100 40.647 1.453 RESID 47 (D): H 8.590 8.590 8.487 0.103 RESID 48 (A): N 119.700 119.700 122.595 -2.895 RESID 48 (A): HA 4.090 4.090 4.418 -0.328 RESID 48 (A): CA 55.000 55.000 53.753 1.247 RESID 48 (A): CB 18.300 18.300 20.097 -1.797 RESID 48 (A): H 8.340 8.340 8.228 0.112 RESID 49 (T): N 103.200 103.200 114.332 -11.132 RESID 49 (T): HA 4.390 4.390 4.391 -0.001 RESID 49 (T): CA 60.200 60.200 61.295 -1.095 RESID 49 (T): CB 70.000 70.000 69.235 0.765 RESID 49 (T): H 7.000 7.000 7.897 -0.897 RESID 50 (K): N 123.100 123.100 117.066 6.034 RESID 50 (K): HA 4.190 4.190 3.968 0.222 RESID 50 (K): CA 56.600 56.600 57.133 -0.533 RESID 50 (K): CB 28.600 28.600 29.672 -1.072 RESID 50 (K): H 7.860 7.860 7.808 0.052 RESID 51 (T): N 111.200 111.200 114.132 -2.932 RESID 51 (T): HA 5.490 5.490 4.883 0.607 RESID 51 (T): CA 62.300 62.300 61.543 0.757 RESID 51 (T): CB 72.100 72.100 71.811 0.288 RESID 51 (T): H 7.390 7.390 7.296 0.094 RESID 52 (F): N 131.000 131.000 125.946 5.054 RESID 52 (F): HA 5.630 5.630 4.996 0.634 RESID 52 (F): CA 57.300 57.300 59.671 -2.371 RESID 52 (F): CB 42.600 42.600 41.212 1.388 RESID 52 (F): H 10.390 10.390 8.079 2.311 RESID 53 (T): N 117.400 117.400 113.656 3.744 RESID 53 (T): HA 5.270 5.270 4.060 1.210 RESID 53 (T): CA 61.200 61.200 63.114 -1.914 RESID 53 (T): CB 71.000 71.000 68.646 2.354 RESID 53 (T): H 9.180 9.180 8.134 1.046 RESID 54 (V): N 123.000 123.000 126.277 -3.277 RESID 54 (V): HA 4.460 4.460 4.520 -0.060 RESID 54 (V): CA 58.100 58.100 60.289 -2.189 RESID 54 (V): CB 32.300 32.300 33.944 -1.644 RESID 54 (V): H 8.280 8.280 8.855 -0.575 RESID 55 (T): N 123.900 123.900 124.165 -0.265 RESID 55 (T): HA 4.700 4.700 4.571 0.129 RESID 55 (T): CA 61.200 61.200 60.944 0.256 RESID 55 (T): CB 70.700 70.700 69.839 0.861 RESID 55 (T): H 8.320 8.320 8.137 0.183 N HA C CA CB H RESID 3 (Y): 0.938 0.396 ----- 0.249 1.521 0.080 RESID 4 (K): 0.576 0.253 ----- 0.140 -0.524 0.521 RESID 5 (L): -0.907 0.439 ----- -0.520 -1.027 0.160 RESID 6 (V): -0.751 -0.022 ----- 0.962 0.665 0.656 RESID 7 (I): -3.458 -0.399 ----- -0.063 -0.337 1.063 RESID 8 (N): 4.651 0.283 ----- -1.739 -1.676 0.079 RESID 9 (G): 2.617 ----- ----- 0.898 ----- -0.422 RESID 10 (K): -1.014 -0.125 ----- 0.033 0.171 0.732 RESID 11 (T): -0.645 -0.108 ----- 0.488 0.148 0.842 RESID 12 (L): 1.633 -0.083 ----- -0.551 -2.010 0.516 RESID 13 (K): -0.553 0.472 ----- -2.238 1.507 -0.364 RESID 14 (G): -0.064 ----- ----- 0.914 ----- 0.340 RESID 15 (E): -0.997 0.684 ----- -0.991 0.985 -0.049 RESID 16 (T): -2.293 0.148 ----- -1.165 0.199 0.412 RESID 17 (T): -8.259 0.183 ----- -0.648 2.460 -0.181 RESID 18 (T): -3.282 -0.082 ----- 0.775 0.022 -0.416 RESID 19 (K): 4.422 0.113 ----- 0.251 -2.195 -0.325 RESID 20 (A): -0.382 0.090 ----- -0.853 1.906 1.028 RESID 21 (V): -1.551 0.190 ----- -1.771 0.406 0.098 RESID 22 (D): 0.138 -0.153 ----- 0.118 -0.149 -0.461 RESID 23 (A): -0.606 -0.454 ----- -0.535 -1.106 -0.341 RESID 24 (E): 0.109 -0.053 ----- 0.139 0.100 -0.289 RESID 25 (T): 1.366 -0.303 ----- 0.391 -0.488 -0.033 RESID 26 (A): 1.113 -0.555 ----- 0.067 -0.625 -0.211 RESID 27 (E): -2.154 -1.063 ----- -0.328 -0.324 -0.363 RESID 28 (K): -2.567 -0.214 ----- 0.511 -0.123 -0.263 RESID 29 (A): -0.025 0.059 ----- -0.049 -0.514 -0.188 RESID 30 (F): 0.744 0.516 ----- -3.588 -0.920 0.176 RESID 31 (K): 3.411 0.025 ----- 0.568 -0.210 0.695 RESID 32 (Q): 2.744 -0.221 ----- 1.149 -1.088 -0.152 RESID 33 (Y): -0.242 -0.146 ----- 1.220 -0.833 -0.154 RESID 34 (A): 1.367 -0.051 ----- 0.643 -0.562 1.098 RESID 35 (N): 1.861 -0.023 ----- 1.344 0.709 0.320 RESID 36 (D): 3.833 -0.230 ----- 1.851 -1.327 0.984 RESID 37 (N): -1.893 -0.164 ----- 1.110 0.408 -0.451 RESID 38 (G): 0.352 ----- ----- 0.848 ----- 0.008 RESID 39 (V): 1.581 -0.279 ----- 0.796 -1.280 0.130 RESID 40 (D): 3.253 -0.024 ----- -1.490 -1.487 -0.015 RESID 41 (G): -4.906 ----- ----- -0.237 ----- -0.393 RESID 42 (V): -1.852 0.132 ----- -0.483 0.242 -0.258 RESID 43 (W): 5.627 0.305 ----- 1.522 -0.217 0.829 RESID 44 (T): -0.575 0.196 ----- -0.724 1.352 1.208 RESID 45 (Y): -0.869 0.282 ----- -0.414 -0.456 0.320 RESID 46 (D): 2.627 0.086 ----- -0.246 -0.774 -0.069 RESID 47 (D): -1.342 -0.217 ----- 1.873 1.453 0.103 RESID 48 (A): -2.895 -0.328 ----- 1.247 -1.797 0.112 RESID 49 (T): -11.132 -0.001 ----- -1.095 0.765 -0.897 RESID 50 (K): 6.034 0.222 ----- -0.533 -1.072 0.052 RESID 51 (T): -2.932 0.607 ----- 0.757 0.288 0.094 RESID 52 (F): 5.054 0.634 ----- -2.371 1.388 2.311 RESID 53 (T): 3.744 1.210 ----- -1.914 2.354 1.046 RESID 54 (V): -3.277 -0.060 ----- -2.189 -1.644 -0.575 RESID 55 (T): -0.265 0.129 ----- 0.256 0.861 0.183 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 53 Average Difference: 0.036 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 58 Average Difference: -0.032 +/- 0.362 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: 1.155 ppm Count: 54 Average Difference: 0.083 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 50 Average Difference: 0.083 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 54 Average Difference: -0.179 +/- 0.576 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.571 0.479 RESID 2 (Q): CA 55.600 55.600 55.883 -0.283 RESID 2 (Q): CB 30.700 30.700 31.426 -0.726 RESID 2 (Q): H 8.410 8.410 7.850 0.560 RESID 3 (Y): N 124.000 124.000 122.862 1.138 RESID 3 (Y): HA 5.360 5.360 5.046 0.314 RESID 3 (Y): CA 57.100 57.100 56.609 0.491 RESID 3 (Y): CB 43.600 43.600 41.435 2.164 RESID 3 (Y): H 9.070 9.070 8.411 0.659 RESID 4 (K): N 122.500 122.500 121.407 1.093 RESID 4 (K): HA 5.220 5.220 4.678 0.542 RESID 4 (K): CA 55.000 55.000 54.746 0.254 RESID 4 (K): CB 36.000 36.000 34.605 1.395 RESID 4 (K): H 9.100 9.100 8.510 0.590 RESID 5 (L): N 126.400 126.400 129.726 -3.326 RESID 5 (L): HA 4.970 4.970 4.973 -0.003 RESID 5 (L): CA 52.800 52.800 53.402 -0.602 RESID 5 (L): CB 42.600 42.600 43.219 -0.619 RESID 5 (L): H 8.620 8.620 8.318 0.302 RESID 6 (V): N 127.000 127.000 127.170 -0.170 RESID 6 (V): HA 4.160 4.160 4.502 -0.342 RESID 6 (V): CA 62.300 62.300 61.984 0.316 RESID 6 (V): CB 32.700 32.700 32.776 -0.076 RESID 6 (V): H 9.190 9.190 8.888 0.302 RESID 7 (I): N 125.400 125.400 127.564 -2.164 RESID 7 (I): HA 4.090 4.090 4.403 -0.313 RESID 7 (I): CA 60.700 60.700 60.383 0.317 RESID 7 (I): CB 39.000 39.000 40.252 -1.252 RESID 7 (I): H 8.800 8.800 7.788 1.012 RESID 8 (N): N 128.900 128.900 125.433 3.467 RESID 8 (N): HA 5.280 5.280 5.017 0.263 RESID 8 (N): CA 50.800 50.800 52.413 -1.613 RESID 8 (N): CB 38.100 38.100 39.439 -1.339 RESID 8 (N): H 8.990 8.990 8.803 0.187 RESID 9 (G): N 110.200 110.200 107.122 3.078 RESID 9 (G): CA 44.700 44.700 43.599 1.101 RESID 9 (G): H 7.920 7.920 7.578 0.342 RESID 10 (K): N 120.700 120.700 120.884 -0.184 RESID 10 (K): HA 4.060 4.060 4.075 -0.015 RESID 10 (K): CA 59.200 59.200 58.961 0.239 RESID 10 (K): CB 32.900 32.900 32.473 0.427 RESID 10 (K): H 9.520 9.520 8.558 0.962 RESID 11 (T): N 108.900 108.900 109.596 -0.696 RESID 11 (T): HA 4.360 4.360 4.281 0.079 RESID 11 (T): CA 62.000 62.000 61.823 0.177 RESID 11 (T): CB 69.800 69.800 69.355 0.445 RESID 11 (T): H 8.790 8.790 7.930 0.860 RESID 12 (L): N 125.700 125.700 123.838 1.862 RESID 12 (L): HA 4.440 4.440 4.438 0.002 RESID 12 (L): CA 55.000 55.000 55.126 -0.126 RESID 12 (L): CB 43.300 43.300 42.928 0.372 RESID 12 (L): H 7.580 7.580 7.870 -0.290 RESID 13 (K): N 123.500 123.500 125.602 -2.102 RESID 13 (K): HA 5.120 5.120 4.570 0.550 RESID 13 (K): CA 53.900 53.900 56.421 -2.521 RESID 13 (K): CB 34.800 34.800 33.433 1.367 RESID 13 (K): H 8.140 8.140 8.540 -0.400 RESID 14 (G): N 109.100 109.100 109.386 -0.286 RESID 14 (G): CA 45.200 45.200 44.127 1.073 RESID 14 (G): H 8.340 8.340 8.009 0.331 RESID 15 (E): N 118.200 118.200 119.437 -1.237 RESID 15 (E): HA 5.600 5.600 5.124 0.476 RESID 15 (E): CA 54.500 54.500 54.741 -0.241 RESID 15 (E): CB 33.800 33.800 32.926 0.874 RESID 15 (E): H 8.390 8.390 8.468 -0.078 RESID 16 (T): N 115.600 115.600 116.993 -1.393 RESID 16 (T): HA 4.730 4.730 4.512 0.218 RESID 16 (T): CA 60.600 60.600 61.865 -1.266 RESID 16 (T): CB 69.500 69.500 69.829 -0.329 RESID 16 (T): H 8.820 8.820 8.321 0.499 RESID 17 (T): N 111.800 111.800 117.331 -5.531 RESID 17 (T): HA 5.790 5.790 5.190 0.600 RESID 17 (T): CA 59.800 59.800 60.212 -0.412 RESID 17 (T): CB 73.100 73.100 70.905 2.195 RESID 17 (T): H 8.140 8.140 8.294 -0.154 RESID 18 (T): N 115.100 115.100 117.381 -2.281 RESID 18 (T): HA 4.640 4.640 4.611 0.029 RESID 18 (T): CA 61.900 61.900 61.615 0.285 RESID 18 (T): CB 70.000 70.000 69.955 0.045 RESID 18 (T): H 8.930 8.930 8.491 0.439 RESID 19 (K): N 124.300 124.300 120.785 3.515 RESID 19 (K): HA 5.330 5.330 4.762 0.568 RESID 19 (K): CA 55.000 55.000 55.277 -0.277 RESID 19 (K): CB 33.800 33.800 33.619 0.181 RESID 19 (K): H 7.950 7.950 8.353 -0.403 RESID 20 (A): N 124.600 124.600 126.309 -1.709 RESID 20 (A): HA 4.780 4.780 4.644 0.136 RESID 20 (A): CA 50.900 50.900 51.627 -0.727 RESID 20 (A): CB 23.800 23.800 21.131 2.669 RESID 20 (A): H 9.110 9.110 8.166 0.944 RESID 21 (V): N 115.300 115.300 118.198 -2.898 RESID 21 (V): HA 4.110 4.110 3.891 0.219 RESID 21 (V): CA 63.300 63.300 64.504 -1.204 RESID 21 (V): CB 32.200 32.200 32.155 0.045 RESID 21 (V): H 8.480 8.480 8.543 -0.063 RESID 22 (D): N 115.200 115.200 113.496 1.704 RESID 22 (D): HA 4.710 4.710 4.930 -0.220 RESID 22 (D): CA 52.400 52.400 52.636 -0.236 RESID 22 (D): CB 42.200 42.200 41.973 0.227 RESID 22 (D): H 7.310 7.310 7.579 -0.269 RESID 23 (A): N 121.000 121.000 122.001 -1.001 RESID 23 (A): HA 3.340 3.340 3.517 -0.177 RESID 23 (A): CA 54.900 54.900 54.983 -0.083 RESID 23 (A): CB 17.500 17.500 18.296 -0.796 RESID 23 (A): H 8.370 8.370 8.843 -0.473 RESID 24 (E): N 118.900 118.900 118.976 -0.076 RESID 24 (E): HA 3.860 3.860 3.933 -0.073 RESID 24 (E): CA 59.700 59.700 59.435 0.265 RESID 24 (E): CB 29.100 29.100 29.120 -0.020 RESID 24 (E): H 8.410 8.410 8.266 0.144 RESID 25 (T): N 117.400 117.400 113.543 3.857 RESID 25 (T): HA 3.670 3.670 4.149 -0.479 RESID 25 (T): CA 66.800 66.800 63.619 3.181 RESID 25 (T): CB 68.000 68.000 68.764 -0.764 RESID 25 (T): H 8.380 8.380 7.873 0.507 RESID 26 (A): N 125.100 125.100 124.452 0.648 RESID 26 (A): HA 3.190 3.190 3.593 -0.403 RESID 26 (A): CA 55.000 55.000 54.675 0.325 RESID 26 (A): CB 17.300 17.300 17.583 -0.283 RESID 26 (A): H 7.220 7.220 8.157 -0.937 RESID 27 (E): N 117.400 117.400 118.331 -0.931 RESID 27 (E): HA 2.590 2.590 3.592 -1.002 RESID 27 (E): CA 59.700 59.700 59.352 0.347 RESID 27 (E): CB 29.200 29.200 29.349 -0.149 RESID 27 (E): H 8.370 8.370 8.063 0.307 RESID 28 (K): N 116.300 116.300 118.303 -2.003 RESID 28 (K): HA 3.670 3.670 3.850 -0.180 RESID 28 (K): CA 59.600 59.600 58.891 0.709 RESID 28 (K): CB 32.200 32.200 32.170 0.030 RESID 28 (K): H 7.170 7.170 7.579 -0.409 RESID 29 (A): N 122.000 122.000 120.692 1.308 RESID 29 (A): HA 4.090 4.090 4.004 0.086 RESID 29 (A): CA 54.700 54.700 54.526 0.174 RESID 29 (A): CB 17.500 17.500 17.972 -0.472 RESID 29 (A): H 7.200 7.200 7.321 -0.121 RESID 30 (F): N 119.600 119.600 117.120 2.480 RESID 30 (F): HA 4.780 4.780 4.381 0.399 RESID 30 (F): CA 56.600 56.600 59.093 -2.493 RESID 30 (F): CB 37.400 37.400 38.208 -0.808 RESID 30 (F): H 8.610 8.610 7.129 1.481 RESID 31 (K): N 122.800 122.800 117.871 4.929 RESID 31 (K): HA 4.090 4.090 3.921 0.169 RESID 31 (K): CA 59.700 59.700 59.135 0.565 RESID 31 (K): CB 31.600 31.600 31.559 0.041 RESID 31 (K): H 9.030 9.030 8.055 0.975 RESID 32 (Q): N 119.600 119.600 117.479 2.121 RESID 32 (Q): HA 4.030 4.030 4.215 -0.185 RESID 32 (Q): CA 58.700 58.700 58.362 0.338 RESID 32 (Q): CB 28.100 28.100 28.945 -0.845 RESID 32 (Q): H 7.510 7.510 7.683 -0.173 RESID 33 (Y): N 120.400 120.400 121.764 -1.364 RESID 33 (Y): HA 4.250 4.250 4.256 -0.006 RESID 33 (Y): CA 61.800 61.800 61.180 0.620 RESID 33 (Y): CB 38.700 38.700 38.774 -0.074 RESID 33 (Y): H 8.080 8.080 8.085 -0.005 RESID 34 (A): N 122.300 122.300 121.035 1.265 RESID 34 (A): HA 3.780 3.780 3.853 -0.073 RESID 34 (A): CA 56.100 56.100 55.845 0.255 RESID 34 (A): CB 17.700 17.700 18.232 -0.532 RESID 34 (A): H 9.210 9.210 8.500 0.710 RESID 35 (N): N 117.700 117.700 116.046 1.654 RESID 35 (N): HA 4.460 4.460 4.522 -0.062 RESID 35 (N): CA 57.000 57.000 55.652 1.348 RESID 35 (N): CB 39.000 39.000 38.281 0.720 RESID 35 (N): H 8.390 8.390 8.142 0.248 RESID 36 (D): N 121.100 121.100 118.839 2.261 RESID 36 (D): HA 4.360 4.360 4.695 -0.335 RESID 36 (D): CA 56.700 56.700 54.766 1.934 RESID 36 (D): CB 40.000 40.000 41.218 -1.218 RESID 36 (D): H 8.830 8.830 8.023 0.807 RESID 37 (N): N 115.200 115.200 116.308 -1.108 RESID 37 (N): HA 4.610 4.610 4.811 -0.201 RESID 37 (N): CA 53.700 53.700 52.520 1.180 RESID 37 (N): CB 40.000 40.000 39.312 0.688 RESID 37 (N): H 7.390 7.390 7.663 -0.273 RESID 38 (G): N 108.200 108.200 108.890 -0.690 RESID 38 (G): CA 46.400 46.400 45.994 0.406 RESID 38 (G): H 7.800 7.800 7.639 0.161 RESID 39 (V): N 120.800 120.800 119.196 1.604 RESID 39 (V): HA 4.140 4.140 4.481 -0.341 RESID 39 (V): CA 61.700 61.700 61.262 0.438 RESID 39 (V): CB 33.300 33.300 34.004 -0.704 RESID 39 (V): H 8.120 8.120 7.851 0.269 RESID 40 (D): N 128.000 128.000 124.362 3.638 RESID 40 (D): HA 4.890 4.890 4.893 -0.003 RESID 40 (D): CA 52.800 52.800 53.971 -1.171 RESID 40 (D): CB 43.100 43.100 44.254 -1.154 RESID 40 (D): H 8.770 8.770 8.527 0.243 RESID 41 (G): N 107.100 107.100 110.906 -3.806 RESID 41 (G): CA 45.400 45.400 45.587 -0.187 RESID 41 (G): H 7.910 7.910 8.367 -0.457 RESID 42 (V): N 120.300 120.300 121.550 -1.250 RESID 42 (V): HA 4.380 4.380 4.483 -0.103 RESID 42 (V): CA 62.100 62.100 61.500 0.600 RESID 42 (V): CB 33.400 33.400 33.356 0.044 RESID 42 (V): H 8.250 8.250 8.341 -0.091 RESID 43 (W): N 130.700 130.700 123.185 7.515 RESID 43 (W): HA 5.360 5.360 5.485 -0.125 RESID 43 (W): CA 57.600 57.600 55.790 1.810 RESID 43 (W): CB 30.200 30.200 31.010 -0.810 RESID 43 (W): H 9.360 9.360 8.330 1.030 RESID 44 (T): N 114.500 114.500 119.117 -4.617 RESID 44 (T): HA 4.830 4.830 4.531 0.299 RESID 44 (T): CA 60.300 60.300 61.409 -1.109 RESID 44 (T): CB 72.100 72.100 69.055 3.045 RESID 44 (T): H 9.400 9.400 8.483 0.917 RESID 45 (Y): N 120.100 120.100 128.870 -8.770 RESID 45 (Y): HA 4.970 4.970 4.952 0.018 RESID 45 (Y): CA 57.000 57.000 55.002 1.998 RESID 45 (Y): CB 41.600 41.600 40.806 0.794 RESID 45 (Y): H 8.580 8.580 8.326 0.254 RESID 46 (D): N 128.300 128.300 126.750 1.550 RESID 46 (D): HA 4.580 4.580 4.468 0.112 RESID 46 (D): CA 51.900 51.900 51.583 0.317 RESID 46 (D): CB 43.100 43.100 43.732 -0.632 RESID 46 (D): H 7.580 7.580 7.853 -0.273 RESID 47 (D): N 124.800 124.800 124.172 0.628 RESID 47 (D): HA 4.110 4.110 4.532 -0.422 RESID 47 (D): CA 56.500 56.500 54.957 1.543 RESID 47 (D): CB 42.100 42.100 40.577 1.523 RESID 47 (D): H 8.590 8.590 8.459 0.131 RESID 48 (A): N 119.700 119.700 121.575 -1.875 RESID 48 (A): HA 4.090 4.090 4.399 -0.309 RESID 48 (A): CA 55.000 55.000 53.474 1.526 RESID 48 (A): CB 18.300 18.300 19.891 -1.591 RESID 48 (A): H 8.340 8.340 7.629 0.711 RESID 49 (T): N 103.200 103.200 113.923 -10.723 RESID 49 (T): HA 4.390 4.390 4.405 -0.015 RESID 49 (T): CA 60.200 60.200 60.858 -0.658 RESID 49 (T): CB 70.000 70.000 68.858 1.142 RESID 49 (T): H 7.000 7.000 8.134 -1.134 RESID 50 (K): N 123.100 123.100 117.873 5.227 RESID 50 (K): HA 4.190 4.190 4.379 -0.189 RESID 50 (K): CA 56.600 56.600 57.173 -0.573 RESID 50 (K): CB 28.600 28.600 29.449 -0.849 RESID 50 (K): H 7.860 7.860 7.833 0.027 RESID 51 (T): N 111.200 111.200 116.271 -5.071 RESID 51 (T): HA 5.490 5.490 4.731 0.759 RESID 51 (T): CA 62.300 62.300 62.529 -0.229 RESID 51 (T): CB 72.100 72.100 71.671 0.429 RESID 51 (T): H 7.390 7.390 7.704 -0.314 RESID 52 (F): N 131.000 131.000 128.176 2.824 RESID 52 (F): HA 5.630 5.630 5.313 0.317 RESID 52 (F): CA 57.300 57.300 56.482 0.818 RESID 52 (F): CB 42.600 42.600 41.129 1.471 RESID 52 (F): H 10.390 10.390 9.359 1.031 RESID 53 (T): N 117.400 117.400 121.271 -3.871 RESID 53 (T): HA 5.270 5.270 5.179 0.090 RESID 53 (T): CA 61.200 61.200 61.486 -0.286 RESID 53 (T): CB 71.000 71.000 70.312 0.688 RESID 53 (T): H 9.180 9.180 8.522 0.658 RESID 54 (V): N 123.000 123.000 126.676 -3.676 RESID 54 (V): HA 4.460 4.460 4.480 -0.020 RESID 54 (V): CA 58.100 58.100 60.361 -2.261 RESID 54 (V): CB 32.300 32.300 32.051 0.249 RESID 54 (V): H 8.280 8.280 8.968 -0.688 RESID 55 (T): N 123.900 123.900 122.976 0.924 RESID 55 (T): HA 4.700 4.700 4.458 0.242 RESID 55 (T): CA 61.200 61.200 60.865 0.335 RESID 55 (T): CB 70.700 70.700 69.879 0.821 RESID 55 (T): H 8.320 8.320 8.185 0.135 N HA C CA CB H RESID 3 (Y): 1.138 0.314 ----- 0.491 2.164 0.659 RESID 4 (K): 1.093 0.542 ----- 0.254 1.395 0.590 RESID 5 (L): -3.326 -0.003 ----- -0.602 -0.619 0.302 RESID 6 (V): -0.170 -0.342 ----- 0.316 -0.076 0.302 RESID 7 (I): -2.164 -0.313 ----- 0.317 -1.252 1.012 RESID 8 (N): 3.467 0.263 ----- -1.613 -1.339 0.187 RESID 9 (G): 3.078 ----- ----- 1.101 ----- 0.342 RESID 10 (K): -0.184 -0.015 ----- 0.239 0.427 0.962 RESID 11 (T): -0.696 0.079 ----- 0.177 0.445 0.860 RESID 12 (L): 1.862 0.002 ----- -0.126 0.372 -0.290 RESID 13 (K): -2.102 0.550 ----- -2.521 1.367 -0.400 RESID 14 (G): -0.286 ----- ----- 1.073 ----- 0.331 RESID 15 (E): -1.237 0.476 ----- -0.241 0.874 -0.078 RESID 16 (T): -1.393 0.218 ----- -1.266 -0.329 0.499 RESID 17 (T): -5.531 0.600 ----- -0.412 2.195 -0.154 RESID 18 (T): -2.281 0.029 ----- 0.285 0.045 0.439 RESID 19 (K): 3.515 0.568 ----- -0.277 0.181 -0.403 RESID 20 (A): -1.709 0.136 ----- -0.727 2.669 0.944 RESID 21 (V): -2.898 0.219 ----- -1.204 0.045 -0.063 RESID 22 (D): 1.704 -0.220 ----- -0.236 0.227 -0.269 RESID 23 (A): -1.001 -0.177 ----- -0.083 -0.796 -0.473 RESID 24 (E): -0.076 -0.073 ----- 0.265 -0.020 0.144 RESID 25 (T): 3.857 -0.479 ----- 3.181 -0.764 0.507 RESID 26 (A): 0.648 -0.403 ----- 0.325 -0.283 -0.937 RESID 27 (E): -0.931 -1.002 ----- 0.347 -0.149 0.307 RESID 28 (K): -2.003 -0.180 ----- 0.709 0.030 -0.409 RESID 29 (A): 1.308 0.086 ----- 0.174 -0.472 -0.121 RESID 30 (F): 2.480 0.399 ----- -2.493 -0.808 1.481 RESID 31 (K): 4.929 0.169 ----- 0.565 0.041 0.975 RESID 32 (Q): 2.121 -0.185 ----- 0.338 -0.845 -0.173 RESID 33 (Y): -1.364 -0.006 ----- 0.620 -0.074 -0.005 RESID 34 (A): 1.265 -0.073 ----- 0.255 -0.532 0.710 RESID 35 (N): 1.654 -0.062 ----- 1.348 0.720 0.248 RESID 36 (D): 2.261 -0.335 ----- 1.934 -1.218 0.807 RESID 37 (N): -1.108 -0.201 ----- 1.180 0.688 -0.273 RESID 38 (G): -0.690 ----- ----- 0.406 ----- 0.161 RESID 39 (V): 1.604 -0.341 ----- 0.438 -0.704 0.269 RESID 40 (D): 3.638 -0.003 ----- -1.171 -1.154 0.243 RESID 41 (G): -3.806 ----- ----- -0.187 ----- -0.457 RESID 42 (V): -1.250 -0.103 ----- 0.600 0.044 -0.091 RESID 43 (W): 7.515 -0.125 ----- 1.810 -0.810 1.030 RESID 44 (T): -4.617 0.299 ----- -1.109 3.045 0.917 RESID 45 (Y): -8.770 0.018 ----- 1.998 0.794 0.254 RESID 46 (D): 1.550 0.112 ----- 0.317 -0.632 -0.273 RESID 47 (D): 0.628 -0.422 ----- 1.543 1.523 0.131 RESID 48 (A): -1.875 -0.309 ----- 1.526 -1.591 0.711 RESID 49 (T): -10.723 -0.015 ----- -0.658 1.142 -1.134 RESID 50 (K): 5.227 -0.189 ----- -0.573 -0.849 0.027 RESID 51 (T): -5.071 0.759 ----- -0.229 0.429 -0.314 RESID 52 (F): 2.824 0.317 ----- 0.818 1.471 1.031 RESID 53 (T): -3.871 0.090 ----- -0.286 0.688 0.658 RESID 54 (V): -3.676 -0.020 ----- -2.261 0.249 -0.688 RESID 55 (T): 0.924 0.242 ----- 0.335 0.821 0.135 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 53 Average Difference: 0.274 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 58 Average Difference: -0.026 +/- 0.329 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: 1.085 ppm Count: 54 Average Difference: -0.125 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 50 Average Difference: -0.161 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 54 Average Difference: -0.217 +/- 0.549 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.956 0.094 RESID 2 (Q): CA 55.600 55.600 54.964 0.636 RESID 2 (Q): CB 30.700 30.700 31.777 -1.077 RESID 2 (Q): H 8.410 8.410 7.837 0.573 RESID 3 (Y): N 124.000 124.000 122.634 1.366 RESID 3 (Y): HA 5.360 5.360 4.974 0.386 RESID 3 (Y): CA 57.100 57.100 56.325 0.775 RESID 3 (Y): CB 43.600 43.600 43.085 0.515 RESID 3 (Y): H 9.070 9.070 9.381 -0.311 RESID 4 (K): N 122.500 122.500 121.317 1.183 RESID 4 (K): HA 5.220 5.220 4.775 0.445 RESID 4 (K): CA 55.000 55.000 54.783 0.217 RESID 4 (K): CB 36.000 36.000 36.344 -0.344 RESID 4 (K): H 9.100 9.100 8.700 0.400 RESID 5 (L): N 126.400 126.400 128.988 -2.588 RESID 5 (L): HA 4.970 4.970 4.783 0.187 RESID 5 (L): CA 52.800 52.800 53.183 -0.383 RESID 5 (L): CB 42.600 42.600 42.312 0.288 RESID 5 (L): H 8.620 8.620 8.602 0.018 RESID 6 (V): N 127.000 127.000 129.042 -2.042 RESID 6 (V): HA 4.160 4.160 4.152 0.008 RESID 6 (V): CA 62.300 62.300 62.512 -0.212 RESID 6 (V): CB 32.700 32.700 31.465 1.235 RESID 6 (V): H 9.190 9.190 9.086 0.104 RESID 7 (I): N 125.400 125.400 128.591 -3.191 RESID 7 (I): HA 4.090 4.090 4.363 -0.273 RESID 7 (I): CA 60.700 60.700 60.639 0.061 RESID 7 (I): CB 39.000 39.000 39.477 -0.477 RESID 7 (I): H 8.800 8.800 7.708 1.092 RESID 8 (N): N 128.900 128.900 124.864 4.036 RESID 8 (N): HA 5.280 5.280 5.002 0.278 RESID 8 (N): CA 50.800 50.800 52.399 -1.599 RESID 8 (N): CB 38.100 38.100 39.802 -1.702 RESID 8 (N): H 8.990 8.990 8.335 0.655 RESID 9 (G): N 110.200 110.200 107.591 2.609 RESID 9 (G): CA 44.700 44.700 44.296 0.404 RESID 9 (G): H 7.920 7.920 7.739 0.181 RESID 10 (K): N 120.700 120.700 119.899 0.801 RESID 10 (K): HA 4.060 4.060 4.157 -0.097 RESID 10 (K): CA 59.200 59.200 58.499 0.701 RESID 10 (K): CB 32.900 32.900 32.732 0.168 RESID 10 (K): H 9.520 9.520 8.693 0.827 RESID 11 (T): N 108.900 108.900 108.801 0.099 RESID 11 (T): HA 4.360 4.360 4.335 0.025 RESID 11 (T): CA 62.000 62.000 62.534 -0.534 RESID 11 (T): CB 69.800 69.800 68.893 0.907 RESID 11 (T): H 8.790 8.790 7.503 1.287 RESID 12 (L): N 125.700 125.700 124.715 0.985 RESID 12 (L): HA 4.440 4.440 4.468 -0.028 RESID 12 (L): CA 55.000 55.000 54.548 0.452 RESID 12 (L): CB 43.300 43.300 42.517 0.783 RESID 12 (L): H 7.580 7.580 7.889 -0.309 RESID 13 (K): N 123.500 123.500 124.109 -0.609 RESID 13 (K): HA 5.120 5.120 4.553 0.567 RESID 13 (K): CA 53.900 53.900 55.562 -1.662 RESID 13 (K): CB 34.800 34.800 35.388 -0.588 RESID 13 (K): H 8.140 8.140 8.523 -0.383 RESID 14 (G): N 109.100 109.100 110.104 -1.004 RESID 14 (G): CA 45.200 45.200 45.684 -0.484 RESID 14 (G): H 8.340 8.340 8.527 -0.187 RESID 15 (E): N 118.200 118.200 120.598 -2.398 RESID 15 (E): HA 5.600 5.600 5.088 0.512 RESID 15 (E): CA 54.500 54.500 55.161 -0.661 RESID 15 (E): CB 33.800 33.800 33.039 0.761 RESID 15 (E): H 8.390 8.390 8.450 -0.060 RESID 16 (T): N 115.600 115.600 119.968 -4.368 RESID 16 (T): HA 4.730 4.730 4.630 0.100 RESID 16 (T): CA 60.600 60.600 60.957 -0.357 RESID 16 (T): CB 69.500 69.500 68.937 0.563 RESID 16 (T): H 8.820 8.820 8.440 0.380 RESID 17 (T): N 111.800 111.800 119.123 -7.323 RESID 17 (T): HA 5.790 5.790 5.436 0.354 RESID 17 (T): CA 59.800 59.800 60.605 -0.805 RESID 17 (T): CB 73.100 73.100 70.741 2.359 RESID 17 (T): H 8.140 8.140 8.455 -0.315 RESID 18 (T): N 115.100 115.100 116.655 -1.555 RESID 18 (T): HA 4.640 4.640 4.661 -0.021 RESID 18 (T): CA 61.900 61.900 61.074 0.826 RESID 18 (T): CB 70.000 70.000 70.237 -0.237 RESID 18 (T): H 8.930 8.930 9.070 -0.140 RESID 19 (K): N 124.300 124.300 119.755 4.545 RESID 19 (K): HA 5.330 5.330 4.987 0.343 RESID 19 (K): CA 55.000 55.000 55.329 -0.329 RESID 19 (K): CB 33.800 33.800 35.016 -1.216 RESID 19 (K): H 7.950 7.950 8.381 -0.431 RESID 20 (A): N 124.600 124.600 123.648 0.952 RESID 20 (A): HA 4.780 4.780 4.622 0.158 RESID 20 (A): CA 50.900 50.900 51.901 -1.001 RESID 20 (A): CB 23.800 23.800 21.575 2.225 RESID 20 (A): H 9.110 9.110 8.027 1.083 RESID 21 (V): N 115.300 115.300 116.283 -0.983 RESID 21 (V): HA 4.110 4.110 3.963 0.147 RESID 21 (V): CA 63.300 63.300 64.487 -1.187 RESID 21 (V): CB 32.200 32.200 32.040 0.160 RESID 21 (V): H 8.480 8.480 8.505 -0.025 RESID 22 (D): N 115.200 115.200 114.943 0.257 RESID 22 (D): HA 4.710 4.710 4.911 -0.201 RESID 22 (D): CA 52.400 52.400 52.758 -0.358 RESID 22 (D): CB 42.200 42.200 41.996 0.204 RESID 22 (D): H 7.310 7.310 7.691 -0.381 RESID 23 (A): N 121.000 121.000 122.509 -1.509 RESID 23 (A): HA 3.340 3.340 3.600 -0.260 RESID 23 (A): CA 54.900 54.900 54.850 0.050 RESID 23 (A): CB 17.500 17.500 18.617 -1.117 RESID 23 (A): H 8.370 8.370 8.691 -0.321 RESID 24 (E): N 118.900 118.900 118.850 0.050 RESID 24 (E): HA 3.860 3.860 3.875 -0.015 RESID 24 (E): CA 59.700 59.700 59.718 -0.018 RESID 24 (E): CB 29.100 29.100 29.046 0.054 RESID 24 (E): H 8.410 8.410 8.360 0.050 RESID 25 (T): N 117.400 117.400 113.519 3.881 RESID 25 (T): HA 3.670 3.670 4.144 -0.474 RESID 25 (T): CA 66.800 66.800 63.880 2.920 RESID 25 (T): CB 68.000 68.000 68.762 -0.762 RESID 25 (T): H 8.380 8.380 7.960 0.420 RESID 26 (A): N 125.100 125.100 124.383 0.717 RESID 26 (A): HA 3.190 3.190 3.677 -0.487 RESID 26 (A): CA 55.000 55.000 54.633 0.367 RESID 26 (A): CB 17.300 17.300 17.640 -0.340 RESID 26 (A): H 7.220 7.220 7.812 -0.592 RESID 27 (E): N 117.400 117.400 118.609 -1.209 RESID 27 (E): HA 2.590 2.590 4.054 -1.464 RESID 27 (E): CA 59.700 59.700 59.723 -0.023 RESID 27 (E): CB 29.200 29.200 29.658 -0.458 RESID 27 (E): H 8.370 8.370 8.254 0.116 RESID 28 (K): N 116.300 116.300 117.717 -1.417 RESID 28 (K): HA 3.670 3.670 3.884 -0.214 RESID 28 (K): CA 59.600 59.600 58.558 1.042 RESID 28 (K): CB 32.200 32.200 31.665 0.535 RESID 28 (K): H 7.170 7.170 7.541 -0.371 RESID 29 (A): N 122.000 122.000 121.394 0.606 RESID 29 (A): HA 4.090 4.090 4.027 0.063 RESID 29 (A): CA 54.700 54.700 54.004 0.696 RESID 29 (A): CB 17.500 17.500 18.243 -0.743 RESID 29 (A): H 7.200 7.200 7.374 -0.174 RESID 30 (F): N 119.600 119.600 118.144 1.456 RESID 30 (F): HA 4.780 4.780 4.493 0.287 RESID 30 (F): CA 56.600 56.600 59.716 -3.116 RESID 30 (F): CB 37.400 37.400 38.926 -1.526 RESID 30 (F): H 8.610 8.610 7.273 1.337 RESID 31 (K): N 122.800 122.800 119.100 3.700 RESID 31 (K): HA 4.090 4.090 4.106 -0.016 RESID 31 (K): CA 59.700 59.700 59.447 0.253 RESID 31 (K): CB 31.600 31.600 31.940 -0.340 RESID 31 (K): H 9.030 9.030 8.024 1.006 RESID 32 (Q): N 119.600 119.600 116.759 2.841 RESID 32 (Q): HA 4.030 4.030 4.247 -0.217 RESID 32 (Q): CA 58.700 58.700 57.867 0.834 RESID 32 (Q): CB 28.100 28.100 28.960 -0.860 RESID 32 (Q): H 7.510 7.510 7.641 -0.131 RESID 33 (Y): N 120.400 120.400 120.771 -0.371 RESID 33 (Y): HA 4.250 4.250 4.384 -0.134 RESID 33 (Y): CA 61.800 61.800 60.744 1.056 RESID 33 (Y): CB 38.700 38.700 39.497 -0.797 RESID 33 (Y): H 8.080 8.080 8.097 -0.017 RESID 34 (A): N 122.300 122.300 120.831 1.469 RESID 34 (A): HA 3.780 3.780 3.847 -0.067 RESID 34 (A): CA 56.100 56.100 55.465 0.635 RESID 34 (A): CB 17.700 17.700 18.269 -0.569 RESID 34 (A): H 9.210 9.210 8.279 0.931 RESID 35 (N): N 117.700 117.700 115.881 1.819 RESID 35 (N): HA 4.460 4.460 4.539 -0.079 RESID 35 (N): CA 57.000 57.000 55.648 1.352 RESID 35 (N): CB 39.000 39.000 38.392 0.608 RESID 35 (N): H 8.390 8.390 8.203 0.187 RESID 36 (D): N 121.100 121.100 118.686 2.414 RESID 36 (D): HA 4.360 4.360 4.695 -0.335 RESID 36 (D): CA 56.700 56.700 54.948 1.752 RESID 36 (D): CB 40.000 40.000 41.447 -1.447 RESID 36 (D): H 8.830 8.830 7.977 0.853 RESID 37 (N): N 115.200 115.200 116.989 -1.789 RESID 37 (N): HA 4.610 4.610 4.833 -0.223 RESID 37 (N): CA 53.700 53.700 52.321 1.379 RESID 37 (N): CB 40.000 40.000 39.009 0.991 RESID 37 (N): H 7.390 7.390 7.656 -0.266 RESID 38 (G): N 108.200 108.200 108.866 -0.666 RESID 38 (G): CA 46.400 46.400 46.050 0.350 RESID 38 (G): H 7.800 7.800 7.731 0.069 RESID 39 (V): N 120.800 120.800 119.537 1.263 RESID 39 (V): HA 4.140 4.140 4.490 -0.350 RESID 39 (V): CA 61.700 61.700 60.829 0.871 RESID 39 (V): CB 33.300 33.300 34.137 -0.837 RESID 39 (V): H 8.120 8.120 7.903 0.217 RESID 40 (D): N 128.000 128.000 124.776 3.224 RESID 40 (D): HA 4.890 4.890 4.817 0.073 RESID 40 (D): CA 52.800 52.800 54.021 -1.221 RESID 40 (D): CB 43.100 43.100 44.011 -0.911 RESID 40 (D): H 8.770 8.770 8.439 0.331 RESID 41 (G): N 107.100 107.100 111.409 -4.309 RESID 41 (G): CA 45.400 45.400 45.703 -0.303 RESID 41 (G): H 7.910 7.910 8.075 -0.165 RESID 42 (V): N 120.300 120.300 118.593 1.707 RESID 42 (V): HA 4.380 4.380 4.595 -0.215 RESID 42 (V): CA 62.100 62.100 59.812 2.288 RESID 42 (V): CB 33.400 33.400 33.078 0.322 RESID 42 (V): H 8.250 8.250 8.237 0.013 RESID 43 (W): N 130.700 130.700 126.372 4.328 RESID 43 (W): HA 5.360 5.360 5.283 0.077 RESID 43 (W): CA 57.600 57.600 55.486 2.114 RESID 43 (W): CB 30.200 30.200 29.666 0.534 RESID 43 (W): H 9.360 9.360 8.604 0.756 RESID 44 (T): N 114.500 114.500 120.554 -6.054 RESID 44 (T): HA 4.830 4.830 4.602 0.228 RESID 44 (T): CA 60.300 60.300 61.855 -1.555 RESID 44 (T): CB 72.100 72.100 68.560 3.540 RESID 44 (T): H 9.400 9.400 8.608 0.792 RESID 45 (Y): N 120.100 120.100 126.889 -6.789 RESID 45 (Y): HA 4.970 4.970 5.206 -0.236 RESID 45 (Y): CA 57.000 57.000 54.840 2.160 RESID 45 (Y): CB 41.600 41.600 40.490 1.110 RESID 45 (Y): H 8.580 8.580 8.153 0.427 RESID 46 (D): N 128.300 128.300 124.264 4.036 RESID 46 (D): HA 4.580 4.580 4.449 0.131 RESID 46 (D): CA 51.900 51.900 51.740 0.160 RESID 46 (D): CB 43.100 43.100 43.788 -0.689 RESID 46 (D): H 7.580 7.580 8.503 -0.923 RESID 47 (D): N 124.800 124.800 125.304 -0.504 RESID 47 (D): HA 4.110 4.110 4.785 -0.675 RESID 47 (D): CA 56.500 56.500 55.278 1.222 RESID 47 (D): CB 42.100 42.100 40.384 1.716 RESID 47 (D): H 8.590 8.590 8.499 0.091 RESID 48 (A): N 119.700 119.700 122.104 -2.404 RESID 48 (A): HA 4.090 4.090 4.490 -0.400 RESID 48 (A): CA 55.000 55.000 53.753 1.247 RESID 48 (A): CB 18.300 18.300 20.432 -2.132 RESID 48 (A): H 8.340 8.340 7.671 0.669 RESID 49 (T): N 103.200 103.200 113.980 -10.780 RESID 49 (T): HA 4.390 4.390 4.506 -0.116 RESID 49 (T): CA 60.200 60.200 61.939 -1.739 RESID 49 (T): CB 70.000 70.000 69.031 0.969 RESID 49 (T): H 7.000 7.000 8.333 -1.333 RESID 50 (K): N 123.100 123.100 120.036 3.064 RESID 50 (K): HA 4.190 4.190 4.333 -0.143 RESID 50 (K): CA 56.600 56.600 57.751 -1.151 RESID 50 (K): CB 28.600 28.600 30.288 -1.688 RESID 50 (K): H 7.860 7.860 8.101 -0.241 RESID 51 (T): N 111.200 111.200 114.720 -3.520 RESID 51 (T): HA 5.490 5.490 4.716 0.774 RESID 51 (T): CA 62.300 62.300 62.751 -0.451 RESID 51 (T): CB 72.100 72.100 70.517 1.583 RESID 51 (T): H 7.390 7.390 7.645 -0.255 RESID 52 (F): N 131.000 131.000 128.279 2.721 RESID 52 (F): HA 5.630 5.630 5.101 0.529 RESID 52 (F): CA 57.300 57.300 56.627 0.673 RESID 52 (F): CB 42.600 42.600 40.666 1.935 RESID 52 (F): H 10.390 10.390 8.953 1.437 RESID 53 (T): N 117.400 117.400 120.948 -3.548 RESID 53 (T): HA 5.270 5.270 5.096 0.174 RESID 53 (T): CA 61.200 61.200 61.758 -0.558 RESID 53 (T): CB 71.000 71.000 70.274 0.726 RESID 53 (T): H 9.180 9.180 9.215 -0.035 RESID 54 (V): N 123.000 123.000 127.642 -4.642 RESID 54 (V): HA 4.460 4.460 4.517 -0.057 RESID 54 (V): CA 58.100 58.100 60.831 -2.732 RESID 54 (V): CB 32.300 32.300 32.869 -0.569 RESID 54 (V): H 8.280 8.280 9.025 -0.745 RESID 55 (T): N 123.900 123.900 122.916 0.984 RESID 55 (T): HA 4.700 4.700 4.521 0.179 RESID 55 (T): CA 61.200 61.200 62.251 -1.050 RESID 55 (T): CB 70.700 70.700 70.210 0.490 RESID 55 (T): H 8.320 8.320 7.896 0.424 N HA C CA CB H RESID 3 (Y): 1.366 0.386 ----- 0.775 0.515 -0.311 RESID 4 (K): 1.183 0.445 ----- 0.217 -0.344 0.400 RESID 5 (L): -2.588 0.187 ----- -0.383 0.288 0.018 RESID 6 (V): -2.042 0.008 ----- -0.212 1.235 0.104 RESID 7 (I): -3.191 -0.273 ----- 0.061 -0.477 1.092 RESID 8 (N): 4.036 0.278 ----- -1.599 -1.702 0.655 RESID 9 (G): 2.609 ----- ----- 0.404 ----- 0.181 RESID 10 (K): 0.801 -0.097 ----- 0.701 0.168 0.827 RESID 11 (T): 0.099 0.025 ----- -0.534 0.907 1.287 RESID 12 (L): 0.985 -0.028 ----- 0.452 0.783 -0.309 RESID 13 (K): -0.609 0.567 ----- -1.662 -0.588 -0.383 RESID 14 (G): -1.004 ----- ----- -0.484 ----- -0.187 RESID 15 (E): -2.398 0.512 ----- -0.661 0.761 -0.060 RESID 16 (T): -4.368 0.100 ----- -0.357 0.563 0.380 RESID 17 (T): -7.323 0.354 ----- -0.805 2.359 -0.315 RESID 18 (T): -1.555 -0.021 ----- 0.826 -0.237 -0.140 RESID 19 (K): 4.545 0.343 ----- -0.329 -1.216 -0.431 RESID 20 (A): 0.952 0.158 ----- -1.001 2.225 1.083 RESID 21 (V): -0.983 0.147 ----- -1.187 0.160 -0.025 RESID 22 (D): 0.257 -0.201 ----- -0.358 0.204 -0.381 RESID 23 (A): -1.509 -0.260 ----- 0.050 -1.117 -0.321 RESID 24 (E): 0.050 -0.015 ----- -0.018 0.054 0.050 RESID 25 (T): 3.881 -0.474 ----- 2.920 -0.762 0.420 RESID 26 (A): 0.717 -0.487 ----- 0.367 -0.340 -0.592 RESID 27 (E): -1.209 -1.464 ----- -0.023 -0.458 0.116 RESID 28 (K): -1.417 -0.214 ----- 1.042 0.535 -0.371 RESID 29 (A): 0.606 0.063 ----- 0.696 -0.743 -0.174 RESID 30 (F): 1.456 0.287 ----- -3.116 -1.526 1.337 RESID 31 (K): 3.700 -0.016 ----- 0.253 -0.340 1.006 RESID 32 (Q): 2.841 -0.217 ----- 0.834 -0.860 -0.131 RESID 33 (Y): -0.371 -0.134 ----- 1.056 -0.797 -0.017 RESID 34 (A): 1.469 -0.067 ----- 0.635 -0.569 0.931 RESID 35 (N): 1.819 -0.079 ----- 1.352 0.608 0.187 RESID 36 (D): 2.414 -0.335 ----- 1.752 -1.447 0.853 RESID 37 (N): -1.789 -0.223 ----- 1.379 0.991 -0.266 RESID 38 (G): -0.666 ----- ----- 0.350 ----- 0.069 RESID 39 (V): 1.263 -0.350 ----- 0.871 -0.837 0.217 RESID 40 (D): 3.224 0.073 ----- -1.221 -0.911 0.331 RESID 41 (G): -4.309 ----- ----- -0.303 ----- -0.165 RESID 42 (V): 1.707 -0.215 ----- 2.288 0.322 0.013 RESID 43 (W): 4.328 0.077 ----- 2.114 0.534 0.756 RESID 44 (T): -6.054 0.228 ----- -1.555 3.540 0.792 RESID 45 (Y): -6.789 -0.236 ----- 2.160 1.110 0.427 RESID 46 (D): 4.036 0.131 ----- 0.160 -0.689 -0.923 RESID 47 (D): -0.504 -0.675 ----- 1.222 1.716 0.091 RESID 48 (A): -2.404 -0.400 ----- 1.247 -2.132 0.669 RESID 49 (T): -10.780 -0.116 ----- -1.739 0.969 -1.333 RESID 50 (K): 3.064 -0.143 ----- -1.151 -1.688 -0.241 RESID 51 (T): -3.520 0.774 ----- -0.451 1.583 -0.255 RESID 52 (F): 2.721 0.529 ----- 0.673 1.935 1.437 RESID 53 (T): -3.548 0.174 ----- -0.558 0.726 -0.035 RESID 54 (V): -4.642 -0.057 ----- -2.732 -0.569 -0.745 RESID 55 (T): 0.984 0.179 ----- -1.050 0.490 0.424 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 53 Average Difference: 0.348 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 58 Average Difference: 0.009 +/- 0.364 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: 1.200 ppm Count: 54 Average Difference: -0.074 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 50 Average Difference: -0.077 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 54 Average Difference: -0.160 +/- 0.586 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.671 0.379 RESID 2 (Q): CA 55.600 55.600 55.255 0.345 RESID 2 (Q): CB 30.700 30.700 31.888 -1.188 RESID 2 (Q): H 8.410 8.410 8.234 0.176 RESID 3 (Y): N 124.000 124.000 123.892 0.108 RESID 3 (Y): HA 5.360 5.360 5.152 0.208 RESID 3 (Y): CA 57.100 57.100 56.790 0.310 RESID 3 (Y): CB 43.600 43.600 41.786 1.814 RESID 3 (Y): H 9.070 9.070 9.026 0.044 RESID 4 (K): N 122.500 122.500 122.224 0.276 RESID 4 (K): HA 5.220 5.220 4.856 0.364 RESID 4 (K): CA 55.000 55.000 55.137 -0.137 RESID 4 (K): CB 36.000 36.000 35.250 0.750 RESID 4 (K): H 9.100 9.100 9.178 -0.078 RESID 5 (L): N 126.400 126.400 127.181 -0.781 RESID 5 (L): HA 4.970 4.970 4.783 0.187 RESID 5 (L): CA 52.800 52.800 53.625 -0.825 RESID 5 (L): CB 42.600 42.600 45.921 -3.321 RESID 5 (L): H 8.620 8.620 8.865 -0.245 RESID 6 (V): N 127.000 127.000 124.029 2.971 RESID 6 (V): HA 4.160 4.160 4.296 -0.136 RESID 6 (V): CA 62.300 62.300 61.611 0.688 RESID 6 (V): CB 32.700 32.700 34.545 -1.845 RESID 6 (V): H 9.190 9.190 8.301 0.889 RESID 7 (I): N 125.400 125.400 127.458 -2.058 RESID 7 (I): HA 4.090 4.090 4.294 -0.204 RESID 7 (I): CA 60.700 60.700 60.774 -0.074 RESID 7 (I): CB 39.000 39.000 39.171 -0.171 RESID 7 (I): H 8.800 8.800 8.678 0.121 RESID 8 (N): N 128.900 128.900 126.758 2.142 RESID 8 (N): HA 5.280 5.280 5.014 0.266 RESID 8 (N): CA 50.800 50.800 52.063 -1.264 RESID 8 (N): CB 38.100 38.100 39.737 -1.637 RESID 8 (N): H 8.990 8.990 8.110 0.880 RESID 9 (G): N 110.200 110.200 108.159 2.041 RESID 9 (G): CA 44.700 44.700 44.124 0.576 RESID 9 (G): H 7.920 7.920 8.065 -0.145 RESID 10 (K): N 120.700 120.700 123.962 -3.262 RESID 10 (K): HA 4.060 4.060 4.002 0.058 RESID 10 (K): CA 59.200 59.200 59.249 -0.049 RESID 10 (K): CB 32.900 32.900 32.670 0.230 RESID 10 (K): H 9.520 9.520 8.876 0.644 RESID 11 (T): N 108.900 108.900 108.895 0.005 RESID 11 (T): HA 4.360 4.360 4.404 -0.044 RESID 11 (T): CA 62.000 62.000 62.306 -0.306 RESID 11 (T): CB 69.800 69.800 70.136 -0.336 RESID 11 (T): H 8.790 8.790 8.157 0.633 RESID 12 (L): N 125.700 125.700 124.033 1.667 RESID 12 (L): HA 4.440 4.440 4.620 -0.180 RESID 12 (L): CA 55.000 55.000 54.321 0.679 RESID 12 (L): CB 43.300 43.300 42.956 0.344 RESID 12 (L): H 7.580 7.580 8.133 -0.553 RESID 13 (K): N 123.500 123.500 125.567 -2.067 RESID 13 (K): HA 5.120 5.120 4.645 0.475 RESID 13 (K): CA 53.900 53.900 55.348 -1.448 RESID 13 (K): CB 34.800 34.800 35.548 -0.749 RESID 13 (K): H 8.140 8.140 8.521 -0.381 RESID 14 (G): N 109.100 109.100 110.595 -1.495 RESID 14 (G): CA 45.200 45.200 46.028 -0.828 RESID 14 (G): H 8.340 8.340 8.554 -0.214 RESID 15 (E): N 118.200 118.200 119.017 -0.817 RESID 15 (E): HA 5.600 5.600 4.714 0.886 RESID 15 (E): CA 54.500 54.500 55.831 -1.331 RESID 15 (E): CB 33.800 33.800 33.111 0.689 RESID 15 (E): H 8.390 8.390 8.512 -0.122 RESID 16 (T): N 115.600 115.600 113.737 1.863 RESID 16 (T): HA 4.730 4.730 4.665 0.065 RESID 16 (T): CA 60.600 60.600 61.986 -1.385 RESID 16 (T): CB 69.500 69.500 70.305 -0.805 RESID 16 (T): H 8.820 8.820 8.491 0.329 RESID 17 (T): N 111.800 111.800 114.897 -3.097 RESID 17 (T): HA 5.790 5.790 4.939 0.851 RESID 17 (T): CA 59.800 59.800 60.605 -0.805 RESID 17 (T): CB 73.100 73.100 72.149 0.951 RESID 17 (T): H 8.140 8.140 8.220 -0.080 RESID 18 (T): N 115.100 115.100 116.029 -0.929 RESID 18 (T): HA 4.640 4.640 4.611 0.029 RESID 18 (T): CA 61.900 61.900 61.589 0.311 RESID 18 (T): CB 70.000 70.000 71.339 -1.339 RESID 18 (T): H 8.930 8.930 8.289 0.641 RESID 19 (K): N 124.300 124.300 122.579 1.721 RESID 19 (K): HA 5.330 5.330 4.778 0.552 RESID 19 (K): CA 55.000 55.000 55.482 -0.482 RESID 19 (K): CB 33.800 33.800 34.331 -0.531 RESID 19 (K): H 7.950 7.950 8.298 -0.348 RESID 20 (A): N 124.600 124.600 125.124 -0.524 RESID 20 (A): HA 4.780 4.780 4.461 0.319 RESID 20 (A): CA 50.900 50.900 51.453 -0.553 RESID 20 (A): CB 23.800 23.800 21.480 2.320 RESID 20 (A): H 9.110 9.110 8.279 0.831 RESID 21 (V): N 115.300 115.300 116.394 -1.094 RESID 21 (V): HA 4.110 4.110 3.957 0.153 RESID 21 (V): CA 63.300 63.300 65.352 -2.051 RESID 21 (V): CB 32.200 32.200 31.288 0.912 RESID 21 (V): H 8.480 8.480 8.389 0.091 RESID 22 (D): N 115.200 115.200 114.526 0.674 RESID 22 (D): HA 4.710 4.710 4.971 -0.261 RESID 22 (D): CA 52.400 52.400 52.665 -0.265 RESID 22 (D): CB 42.200 42.200 42.176 0.024 RESID 22 (D): H 7.310 7.310 7.689 -0.379 RESID 23 (A): N 121.000 121.000 121.101 -0.101 RESID 23 (A): HA 3.340 3.340 3.915 -0.575 RESID 23 (A): CA 54.900 54.900 54.822 0.078 RESID 23 (A): CB 17.500 17.500 18.568 -1.068 RESID 23 (A): H 8.370 8.370 8.862 -0.492 RESID 24 (E): N 118.900 118.900 119.977 -1.077 RESID 24 (E): HA 3.860 3.860 3.908 -0.048 RESID 24 (E): CA 59.700 59.700 59.658 0.042 RESID 24 (E): CB 29.100 29.100 28.981 0.119 RESID 24 (E): H 8.410 8.410 8.447 -0.037 RESID 25 (T): N 117.400 117.400 113.777 3.623 RESID 25 (T): HA 3.670 3.670 4.078 -0.408 RESID 25 (T): CA 66.800 66.800 65.096 1.704 RESID 25 (T): CB 68.000 68.000 68.734 -0.734 RESID 25 (T): H 8.380 8.380 8.647 -0.267 RESID 26 (A): N 125.100 125.100 124.240 0.860 RESID 26 (A): HA 3.190 3.190 3.756 -0.566 RESID 26 (A): CA 55.000 55.000 54.960 0.040 RESID 26 (A): CB 17.300 17.300 17.731 -0.431 RESID 26 (A): H 7.220 7.220 7.339 -0.119 RESID 27 (E): N 117.400 117.400 118.045 -0.645 RESID 27 (E): HA 2.590 2.590 3.680 -1.090 RESID 27 (E): CA 59.700 59.700 59.838 -0.138 RESID 27 (E): CB 29.200 29.200 29.425 -0.225 RESID 27 (E): H 8.370 8.370 8.563 -0.193 RESID 28 (K): N 116.300 116.300 119.272 -2.972 RESID 28 (K): HA 3.670 3.670 4.001 -0.331 RESID 28 (K): CA 59.600 59.600 59.026 0.574 RESID 28 (K): CB 32.200 32.200 32.255 -0.056 RESID 28 (K): H 7.170 7.170 7.188 -0.018 RESID 29 (A): N 122.000 122.000 122.047 -0.047 RESID 29 (A): HA 4.090 4.090 3.987 0.103 RESID 29 (A): CA 54.700 54.700 54.594 0.106 RESID 29 (A): CB 17.500 17.500 18.142 -0.642 RESID 29 (A): H 7.200 7.200 7.427 -0.227 RESID 30 (F): N 119.600 119.600 116.885 2.715 RESID 30 (F): HA 4.780 4.780 4.197 0.583 RESID 30 (F): CA 56.600 56.600 60.258 -3.658 RESID 30 (F): CB 37.400 37.400 38.678 -1.278 RESID 30 (F): H 8.610 8.610 8.238 0.372 RESID 31 (K): N 122.800 122.800 119.352 3.448 RESID 31 (K): HA 4.090 4.090 3.495 0.595 RESID 31 (K): CA 59.700 59.700 59.127 0.573 RESID 31 (K): CB 31.600 31.600 31.550 0.050 RESID 31 (K): H 9.030 9.030 8.006 1.024 RESID 32 (Q): N 119.600 119.600 117.748 1.852 RESID 32 (Q): HA 4.030 4.030 3.980 0.050 RESID 32 (Q): CA 58.700 58.700 58.936 -0.236 RESID 32 (Q): CB 28.100 28.100 28.439 -0.339 RESID 32 (Q): H 7.510 7.510 8.162 -0.652 RESID 33 (Y): N 120.400 120.400 121.399 -0.999 RESID 33 (Y): HA 4.250 4.250 4.201 0.049 RESID 33 (Y): CA 61.800 61.800 60.991 0.809 RESID 33 (Y): CB 38.700 38.700 38.318 0.382 RESID 33 (Y): H 8.080 8.080 7.910 0.170 RESID 34 (A): N 122.300 122.300 120.769 1.531 RESID 34 (A): HA 3.780 3.780 3.886 -0.106 RESID 34 (A): CA 56.100 56.100 55.423 0.677 RESID 34 (A): CB 17.700 17.700 18.284 -0.584 RESID 34 (A): H 9.210 9.210 7.944 1.266 RESID 35 (N): N 117.700 117.700 117.632 0.068 RESID 35 (N): HA 4.460 4.460 4.444 0.016 RESID 35 (N): CA 57.000 57.000 56.119 0.881 RESID 35 (N): CB 39.000 39.000 38.001 0.999 RESID 35 (N): H 8.390 8.390 8.125 0.265 RESID 36 (D): N 121.100 121.100 119.908 1.192 RESID 36 (D): HA 4.360 4.360 4.448 -0.088 RESID 36 (D): CA 56.700 56.700 56.495 0.205 RESID 36 (D): CB 40.000 40.000 40.028 -0.028 RESID 36 (D): H 8.830 8.830 8.242 0.588 RESID 37 (N): N 115.200 115.200 115.253 -0.053 RESID 37 (N): HA 4.610 4.610 4.673 -0.063 RESID 37 (N): CA 53.700 53.700 53.096 0.604 RESID 37 (N): CB 40.000 40.000 39.188 0.812 RESID 37 (N): H 7.390 7.390 7.693 -0.303 RESID 38 (G): N 108.200 108.200 109.083 -0.883 RESID 38 (G): CA 46.400 46.400 45.949 0.451 RESID 38 (G): H 7.800 7.800 8.049 -0.249 RESID 39 (V): N 120.800 120.800 119.237 1.563 RESID 39 (V): HA 4.140 4.140 4.351 -0.211 RESID 39 (V): CA 61.700 61.700 60.552 1.148 RESID 39 (V): CB 33.300 33.300 33.783 -0.483 RESID 39 (V): H 8.120 8.120 8.158 -0.038 RESID 40 (D): N 128.000 128.000 123.727 4.273 RESID 40 (D): HA 4.890 4.890 4.903 -0.013 RESID 40 (D): CA 52.800 52.800 53.357 -0.557 RESID 40 (D): CB 43.100 43.100 43.906 -0.806 RESID 40 (D): H 8.770 8.770 8.128 0.642 RESID 41 (G): N 107.100 107.100 109.908 -2.808 RESID 41 (G): CA 45.400 45.400 45.514 -0.114 RESID 41 (G): H 7.910 7.910 8.297 -0.387 RESID 42 (V): N 120.300 120.300 122.992 -2.692 RESID 42 (V): HA 4.380 4.380 4.476 -0.096 RESID 42 (V): CA 62.100 62.100 61.655 0.445 RESID 42 (V): CB 33.400 33.400 33.212 0.188 RESID 42 (V): H 8.250 8.250 8.485 -0.235 RESID 43 (W): N 130.700 130.700 126.620 4.080 RESID 43 (W): HA 5.360 5.360 5.320 0.040 RESID 43 (W): CA 57.600 57.600 56.403 1.197 RESID 43 (W): CB 30.200 30.200 32.706 -2.506 RESID 43 (W): H 9.360 9.360 8.591 0.769 RESID 44 (T): N 114.500 114.500 114.829 -0.329 RESID 44 (T): HA 4.830 4.830 4.875 -0.045 RESID 44 (T): CA 60.300 60.300 60.251 0.049 RESID 44 (T): CB 72.100 72.100 71.462 0.638 RESID 44 (T): H 9.400 9.400 8.768 0.632 RESID 45 (Y): N 120.100 120.100 121.110 -1.010 RESID 45 (Y): HA 4.970 4.970 4.588 0.382 RESID 45 (Y): CA 57.000 57.000 56.827 0.173 RESID 45 (Y): CB 41.600 41.600 41.864 -0.265 RESID 45 (Y): H 8.580 8.580 8.209 0.371 RESID 46 (D): N 128.300 128.300 125.120 3.180 RESID 46 (D): HA 4.580 4.580 4.414 0.166 RESID 46 (D): CA 51.900 51.900 51.822 0.078 RESID 46 (D): CB 43.100 43.100 43.570 -0.470 RESID 46 (D): H 7.580 7.580 8.116 -0.536 RESID 47 (D): N 124.800 124.800 124.705 0.095 RESID 47 (D): HA 4.110 4.110 4.316 -0.206 RESID 47 (D): CA 56.500 56.500 54.258 2.242 RESID 47 (D): CB 42.100 42.100 39.858 2.242 RESID 47 (D): H 8.590 8.590 8.348 0.242 RESID 48 (A): N 119.700 119.700 121.560 -1.860 RESID 48 (A): HA 4.090 4.090 4.419 -0.329 RESID 48 (A): CA 55.000 55.000 53.865 1.135 RESID 48 (A): CB 18.300 18.300 20.250 -1.950 RESID 48 (A): H 8.340 8.340 8.142 0.198 RESID 49 (T): N 103.200 103.200 112.426 -9.226 RESID 49 (T): HA 4.390 4.390 4.301 0.089 RESID 49 (T): CA 60.200 60.200 61.370 -1.170 RESID 49 (T): CB 70.000 70.000 68.636 1.364 RESID 49 (T): H 7.000 7.000 8.012 -1.012 RESID 50 (K): N 123.100 123.100 119.199 3.901 RESID 50 (K): HA 4.190 4.190 3.907 0.283 RESID 50 (K): CA 56.600 56.600 57.425 -0.825 RESID 50 (K): CB 28.600 28.600 30.040 -1.440 RESID 50 (K): H 7.860 7.860 7.910 -0.050 RESID 51 (T): N 111.200 111.200 113.139 -1.939 RESID 51 (T): HA 5.490 5.490 5.253 0.237 RESID 51 (T): CA 62.300 62.300 61.723 0.577 RESID 51 (T): CB 72.100 72.100 71.341 0.759 RESID 51 (T): H 7.390 7.390 7.440 -0.050 RESID 52 (F): N 131.000 131.000 123.431 7.569 RESID 52 (F): HA 5.630 5.630 5.164 0.466 RESID 52 (F): CA 57.300 57.300 58.924 -1.624 RESID 52 (F): CB 42.600 42.600 42.480 0.120 RESID 52 (F): H 10.390 10.390 8.622 1.768 RESID 53 (T): N 117.400 117.400 113.609 3.791 RESID 53 (T): HA 5.270 5.270 3.893 1.377 RESID 53 (T): CA 61.200 61.200 63.157 -1.957 RESID 53 (T): CB 71.000 71.000 68.829 2.171 RESID 53 (T): H 9.180 9.180 7.972 1.208 RESID 54 (V): N 123.000 123.000 124.499 -1.499 RESID 54 (V): HA 4.460 4.460 4.192 0.268 RESID 54 (V): CA 58.100 58.100 59.254 -1.153 RESID 54 (V): CB 32.300 32.300 34.744 -2.444 RESID 54 (V): H 8.280 8.280 8.290 -0.010 RESID 55 (T): N 123.900 123.900 124.728 -0.828 RESID 55 (T): HA 4.700 4.700 4.554 0.146 RESID 55 (T): CA 61.200 61.200 61.573 -0.373 RESID 55 (T): CB 70.700 70.700 69.652 1.048 RESID 55 (T): H 8.320 8.320 8.546 -0.226 N HA C CA CB H RESID 3 (Y): 0.108 0.208 ----- 0.310 1.814 0.044 RESID 4 (K): 0.276 0.364 ----- -0.137 0.750 -0.078 RESID 5 (L): -0.781 0.187 ----- -0.825 -3.321 -0.245 RESID 6 (V): 2.971 -0.136 ----- 0.688 -1.845 0.889 RESID 7 (I): -2.058 -0.204 ----- -0.074 -0.171 0.121 RESID 8 (N): 2.142 0.266 ----- -1.264 -1.637 0.880 RESID 9 (G): 2.041 ----- ----- 0.576 ----- -0.145 RESID 10 (K): -3.262 0.058 ----- -0.049 0.230 0.644 RESID 11 (T): 0.005 -0.044 ----- -0.306 -0.336 0.633 RESID 12 (L): 1.667 -0.180 ----- 0.679 0.344 -0.553 RESID 13 (K): -2.067 0.475 ----- -1.448 -0.749 -0.381 RESID 14 (G): -1.495 ----- ----- -0.828 ----- -0.214 RESID 15 (E): -0.817 0.886 ----- -1.331 0.689 -0.122 RESID 16 (T): 1.863 0.065 ----- -1.385 -0.805 0.329 RESID 17 (T): -3.097 0.851 ----- -0.805 0.951 -0.080 RESID 18 (T): -0.929 0.029 ----- 0.311 -1.339 0.641 RESID 19 (K): 1.721 0.552 ----- -0.482 -0.531 -0.348 RESID 20 (A): -0.524 0.319 ----- -0.553 2.320 0.831 RESID 21 (V): -1.094 0.153 ----- -2.051 0.912 0.091 RESID 22 (D): 0.674 -0.261 ----- -0.265 0.024 -0.379 RESID 23 (A): -0.101 -0.575 ----- 0.078 -1.068 -0.492 RESID 24 (E): -1.077 -0.048 ----- 0.042 0.119 -0.037 RESID 25 (T): 3.623 -0.408 ----- 1.704 -0.734 -0.267 RESID 26 (A): 0.860 -0.566 ----- 0.040 -0.431 -0.119 RESID 27 (E): -0.645 -1.090 ----- -0.138 -0.225 -0.193 RESID 28 (K): -2.972 -0.331 ----- 0.574 -0.056 -0.018 RESID 29 (A): -0.047 0.103 ----- 0.106 -0.642 -0.227 RESID 30 (F): 2.715 0.583 ----- -3.658 -1.278 0.372 RESID 31 (K): 3.448 0.595 ----- 0.573 0.050 1.024 RESID 32 (Q): 1.852 0.050 ----- -0.236 -0.339 -0.652 RESID 33 (Y): -0.999 0.049 ----- 0.809 0.382 0.170 RESID 34 (A): 1.531 -0.106 ----- 0.677 -0.584 1.266 RESID 35 (N): 0.068 0.016 ----- 0.881 0.999 0.265 RESID 36 (D): 1.192 -0.088 ----- 0.205 -0.028 0.588 RESID 37 (N): -0.053 -0.063 ----- 0.604 0.812 -0.303 RESID 38 (G): -0.883 ----- ----- 0.451 ----- -0.249 RESID 39 (V): 1.563 -0.211 ----- 1.148 -0.483 -0.038 RESID 40 (D): 4.273 -0.013 ----- -0.557 -0.806 0.642 RESID 41 (G): -2.808 ----- ----- -0.114 ----- -0.387 RESID 42 (V): -2.692 -0.096 ----- 0.445 0.188 -0.235 RESID 43 (W): 4.080 0.040 ----- 1.197 -2.506 0.769 RESID 44 (T): -0.329 -0.045 ----- 0.049 0.638 0.632 RESID 45 (Y): -1.010 0.382 ----- 0.173 -0.265 0.371 RESID 46 (D): 3.180 0.166 ----- 0.078 -0.470 -0.536 RESID 47 (D): 0.095 -0.206 ----- 2.242 2.242 0.242 RESID 48 (A): -1.860 -0.329 ----- 1.135 -1.950 0.198 RESID 49 (T): -9.226 0.089 ----- -1.170 1.364 -1.012 RESID 50 (K): 3.901 0.283 ----- -0.825 -1.440 -0.050 RESID 51 (T): -1.939 0.237 ----- 0.577 0.759 -0.050 RESID 52 (F): 7.569 0.466 ----- -1.624 0.120 1.768 RESID 53 (T): 3.791 1.377 ----- -1.957 2.171 1.208 RESID 54 (V): -1.499 0.268 ----- -1.153 -2.444 -0.010 RESID 55 (T): -0.828 0.146 ----- -0.373 1.048 -0.226 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 53 Average Difference: -0.229 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 58 Average Difference: -0.083 +/- 0.392 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: 1.013 ppm Count: 54 Average Difference: 0.128 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 50 Average Difference: 0.175 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 54 Average Difference: -0.132 +/- 0.543 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.236 0.814 RESID 2 (Q): CA 55.600 55.600 56.611 -1.011 RESID 2 (Q): CB 30.700 30.700 28.609 2.091 RESID 2 (Q): H 8.410 8.410 8.536 -0.126 RESID 3 (Y): N 124.000 124.000 122.454 1.546 RESID 3 (Y): HA 5.360 5.360 4.894 0.466 RESID 3 (Y): CA 57.100 57.100 56.881 0.219 RESID 3 (Y): CB 43.600 43.600 42.052 1.548 RESID 3 (Y): H 9.070 9.070 8.657 0.413 RESID 4 (K): N 122.500 122.500 122.752 -0.252 RESID 4 (K): HA 5.220 5.220 4.588 0.632 RESID 4 (K): CA 55.000 55.000 54.550 0.450 RESID 4 (K): CB 36.000 36.000 33.964 2.037 RESID 4 (K): H 9.100 9.100 8.631 0.469 RESID 5 (L): N 126.400 126.400 129.936 -3.536 RESID 5 (L): HA 4.970 4.970 5.185 -0.215 RESID 5 (L): CA 52.800 52.800 54.000 -1.200 RESID 5 (L): CB 42.600 42.600 43.594 -0.994 RESID 5 (L): H 8.620 8.620 8.368 0.252 RESID 6 (V): N 127.000 127.000 128.081 -1.081 RESID 6 (V): HA 4.160 4.160 4.320 -0.160 RESID 6 (V): CA 62.300 62.300 61.685 0.615 RESID 6 (V): CB 32.700 32.700 32.627 0.074 RESID 6 (V): H 9.190 9.190 9.240 -0.050 RESID 7 (I): N 125.400 125.400 128.135 -2.735 RESID 7 (I): HA 4.090 4.090 4.457 -0.367 RESID 7 (I): CA 60.700 60.700 60.489 0.212 RESID 7 (I): CB 39.000 39.000 39.746 -0.746 RESID 7 (I): H 8.800 8.800 7.892 0.908 RESID 8 (N): N 128.900 128.900 124.639 4.261 RESID 8 (N): HA 5.280 5.280 4.995 0.285 RESID 8 (N): CA 50.800 50.800 52.670 -1.870 RESID 8 (N): CB 38.100 38.100 40.068 -1.968 RESID 8 (N): H 8.990 8.990 8.966 0.024 RESID 9 (G): N 110.200 110.200 107.657 2.543 RESID 9 (G): CA 44.700 44.700 43.605 1.095 RESID 9 (G): H 7.920 7.920 8.216 -0.296 RESID 10 (K): N 120.700 120.700 120.681 0.019 RESID 10 (K): HA 4.060 4.060 4.247 -0.187 RESID 10 (K): CA 59.200 59.200 58.593 0.608 RESID 10 (K): CB 32.900 32.900 32.948 -0.048 RESID 10 (K): H 9.520 9.520 8.808 0.712 RESID 11 (T): N 108.900 108.900 110.877 -1.977 RESID 11 (T): HA 4.360 4.360 4.429 -0.069 RESID 11 (T): CA 62.000 62.000 61.780 0.220 RESID 11 (T): CB 69.800 69.800 69.773 0.027 RESID 11 (T): H 8.790 8.790 8.084 0.706 RESID 12 (L): N 125.700 125.700 123.722 1.978 RESID 12 (L): HA 4.440 4.440 4.564 -0.124 RESID 12 (L): CA 55.000 55.000 55.566 -0.566 RESID 12 (L): CB 43.300 43.300 44.667 -1.367 RESID 12 (L): H 7.580 7.580 7.523 0.057 RESID 13 (K): N 123.500 123.500 124.346 -0.846 RESID 13 (K): HA 5.120 5.120 4.654 0.466 RESID 13 (K): CA 53.900 53.900 56.231 -2.332 RESID 13 (K): CB 34.800 34.800 33.166 1.634 RESID 13 (K): H 8.140 8.140 8.537 -0.397 RESID 14 (G): N 109.100 109.100 109.894 -0.794 RESID 14 (G): CA 45.200 45.200 44.749 0.451 RESID 14 (G): H 8.340 8.340 7.910 0.430 RESID 15 (E): N 118.200 118.200 120.422 -2.222 RESID 15 (E): HA 5.600 5.600 4.973 0.627 RESID 15 (E): CA 54.500 54.500 55.655 -1.155 RESID 15 (E): CB 33.800 33.800 32.390 1.410 RESID 15 (E): H 8.390 8.390 8.408 -0.018 RESID 16 (T): N 115.600 115.600 122.159 -6.559 RESID 16 (T): HA 4.730 4.730 4.540 0.190 RESID 16 (T): CA 60.600 60.600 61.530 -0.930 RESID 16 (T): CB 69.500 69.500 68.920 0.580 RESID 16 (T): H 8.820 8.820 8.319 0.501 RESID 17 (T): N 111.800 111.800 117.679 -5.879 RESID 17 (T): HA 5.790 5.790 4.611 1.179 RESID 17 (T): CA 59.800 59.800 61.078 -1.278 RESID 17 (T): CB 73.100 73.100 70.761 2.338 RESID 17 (T): H 8.140 8.140 8.181 -0.041 RESID 18 (T): N 115.100 115.100 116.827 -1.727 RESID 18 (T): HA 4.640 4.640 4.665 -0.025 RESID 18 (T): CA 61.900 61.900 61.829 0.071 RESID 18 (T): CB 70.000 70.000 71.695 -1.696 RESID 18 (T): H 8.930 8.930 8.452 0.478 RESID 19 (K): N 124.300 124.300 119.923 4.377 RESID 19 (K): HA 5.330 5.330 4.948 0.382 RESID 19 (K): CA 55.000 55.000 55.533 -0.533 RESID 19 (K): CB 33.800 33.800 33.709 0.091 RESID 19 (K): H 7.950 7.950 8.415 -0.465 RESID 20 (A): N 124.600 124.600 124.003 0.597 RESID 20 (A): HA 4.780 4.780 4.543 0.237 RESID 20 (A): CA 50.900 50.900 51.637 -0.737 RESID 20 (A): CB 23.800 23.800 21.202 2.598 RESID 20 (A): H 9.110 9.110 8.016 1.094 RESID 21 (V): N 115.300 115.300 115.928 -0.628 RESID 21 (V): HA 4.110 4.110 4.010 0.100 RESID 21 (V): CA 63.300 63.300 64.488 -1.188 RESID 21 (V): CB 32.200 32.200 31.941 0.259 RESID 21 (V): H 8.480 8.480 8.326 0.154 RESID 22 (D): N 115.200 115.200 114.489 0.711 RESID 22 (D): HA 4.710 4.710 4.963 -0.253 RESID 22 (D): CA 52.400 52.400 52.560 -0.160 RESID 22 (D): CB 42.200 42.200 42.210 -0.010 RESID 22 (D): H 7.310 7.310 7.544 -0.234 RESID 23 (A): N 121.000 121.000 123.224 -2.224 RESID 23 (A): HA 3.340 3.340 3.535 -0.195 RESID 23 (A): CA 54.900 54.900 55.199 -0.299 RESID 23 (A): CB 17.500 17.500 18.732 -1.232 RESID 23 (A): H 8.370 8.370 8.623 -0.253 RESID 24 (E): N 118.900 118.900 118.830 0.070 RESID 24 (E): HA 3.860 3.860 3.904 -0.044 RESID 24 (E): CA 59.700 59.700 59.166 0.534 RESID 24 (E): CB 29.100 29.100 28.610 0.490 RESID 24 (E): H 8.410 8.410 8.561 -0.151 RESID 25 (T): N 117.400 117.400 113.235 4.165 RESID 25 (T): HA 3.670 3.670 4.208 -0.538 RESID 25 (T): CA 66.800 66.800 63.683 3.117 RESID 25 (T): CB 68.000 68.000 68.585 -0.585 RESID 25 (T): H 8.380 8.380 7.758 0.622 RESID 26 (A): N 125.100 125.100 124.712 0.388 RESID 26 (A): HA 3.190 3.190 3.453 -0.263 RESID 26 (A): CA 55.000 55.000 54.600 0.400 RESID 26 (A): CB 17.300 17.300 17.519 -0.219 RESID 26 (A): H 7.220 7.220 7.829 -0.609 RESID 27 (E): N 117.400 117.400 118.416 -1.016 RESID 27 (E): HA 2.590 2.590 3.939 -1.349 RESID 27 (E): CA 59.700 59.700 59.806 -0.106 RESID 27 (E): CB 29.200 29.200 29.429 -0.229 RESID 27 (E): H 8.370 8.370 8.333 0.037 RESID 28 (K): N 116.300 116.300 119.096 -2.796 RESID 28 (K): HA 3.670 3.670 3.755 -0.085 RESID 28 (K): CA 59.600 59.600 59.375 0.225 RESID 28 (K): CB 32.200 32.200 32.051 0.149 RESID 28 (K): H 7.170 7.170 7.761 -0.591 RESID 29 (A): N 122.000 122.000 120.651 1.349 RESID 29 (A): HA 4.090 4.090 3.932 0.158 RESID 29 (A): CA 54.700 54.700 54.798 -0.098 RESID 29 (A): CB 17.500 17.500 17.792 -0.292 RESID 29 (A): H 7.200 7.200 7.275 -0.075 RESID 30 (F): N 119.600 119.600 116.691 2.909 RESID 30 (F): HA 4.780 4.780 4.318 0.462 RESID 30 (F): CA 56.600 56.600 59.269 -2.669 RESID 30 (F): CB 37.400 37.400 38.155 -0.755 RESID 30 (F): H 8.610 8.610 7.073 1.537 RESID 31 (K): N 122.800 122.800 120.197 2.603 RESID 31 (K): HA 4.090 4.090 4.040 0.050 RESID 31 (K): CA 59.700 59.700 59.955 -0.255 RESID 31 (K): CB 31.600 31.600 31.682 -0.082 RESID 31 (K): H 9.030 9.030 8.332 0.698 RESID 32 (Q): N 119.600 119.600 118.587 1.013 RESID 32 (Q): HA 4.030 4.030 4.059 -0.029 RESID 32 (Q): CA 58.700 58.700 59.184 -0.484 RESID 32 (Q): CB 28.100 28.100 28.818 -0.718 RESID 32 (Q): H 7.510 7.510 8.480 -0.970 RESID 33 (Y): N 120.400 120.400 120.142 0.258 RESID 33 (Y): HA 4.250 4.250 4.278 -0.028 RESID 33 (Y): CA 61.800 61.800 60.779 1.021 RESID 33 (Y): CB 38.700 38.700 38.470 0.230 RESID 33 (Y): H 8.080 8.080 7.765 0.315 RESID 34 (A): N 122.300 122.300 122.163 0.137 RESID 34 (A): HA 3.780 3.780 4.047 -0.267 RESID 34 (A): CA 56.100 56.100 54.883 1.217 RESID 34 (A): CB 17.700 17.700 18.657 -0.957 RESID 34 (A): H 9.210 9.210 8.182 1.028 RESID 35 (N): N 117.700 117.700 117.858 -0.158 RESID 35 (N): HA 4.460 4.460 4.509 -0.049 RESID 35 (N): CA 57.000 57.000 55.508 1.492 RESID 35 (N): CB 39.000 39.000 38.287 0.713 RESID 35 (N): H 8.390 8.390 8.521 -0.131 RESID 36 (D): N 121.100 121.100 119.724 1.376 RESID 36 (D): HA 4.360 4.360 4.572 -0.212 RESID 36 (D): CA 56.700 56.700 56.062 0.638 RESID 36 (D): CB 40.000 40.000 41.084 -1.083 RESID 36 (D): H 8.830 8.830 7.981 0.849 RESID 37 (N): N 115.200 115.200 116.265 -1.065 RESID 37 (N): HA 4.610 4.610 4.736 -0.126 RESID 37 (N): CA 53.700 53.700 52.541 1.159 RESID 37 (N): CB 40.000 40.000 39.406 0.594 RESID 37 (N): H 7.390 7.390 7.775 -0.385 RESID 38 (G): N 108.200 108.200 109.166 -0.966 RESID 38 (G): CA 46.400 46.400 44.885 1.515 RESID 38 (G): H 7.800 7.800 7.429 0.371 RESID 39 (V): N 120.800 120.800 117.421 3.379 RESID 39 (V): HA 4.140 4.140 3.773 0.367 RESID 39 (V): CA 61.700 61.700 62.768 -1.068 RESID 39 (V): CB 33.300 33.300 32.074 1.226 RESID 39 (V): H 8.120 8.120 8.176 -0.056 RESID 40 (D): N 128.000 128.000 123.859 4.141 RESID 40 (D): HA 4.890 4.890 4.783 0.107 RESID 40 (D): CA 52.800 52.800 54.057 -1.257 RESID 40 (D): CB 43.100 43.100 42.810 0.290 RESID 40 (D): H 8.770 8.770 8.233 0.537 RESID 41 (G): N 107.100 107.100 111.365 -4.265 RESID 41 (G): CA 45.400 45.400 45.062 0.338 RESID 41 (G): H 7.910 7.910 8.018 -0.108 RESID 42 (V): N 120.300 120.300 121.200 -0.900 RESID 42 (V): HA 4.380 4.380 4.307 0.073 RESID 42 (V): CA 62.100 62.100 61.872 0.228 RESID 42 (V): CB 33.400 33.400 33.277 0.123 RESID 42 (V): H 8.250 8.250 8.385 -0.135 RESID 43 (W): N 130.700 130.700 124.160 6.540 RESID 43 (W): HA 5.360 5.360 5.286 0.074 RESID 43 (W): CA 57.600 57.600 55.594 2.006 RESID 43 (W): CB 30.200 30.200 30.804 -0.604 RESID 43 (W): H 9.360 9.360 8.441 0.919 RESID 44 (T): N 114.500 114.500 119.951 -5.451 RESID 44 (T): HA 4.830 4.830 4.673 0.157 RESID 44 (T): CA 60.300 60.300 60.758 -0.458 RESID 44 (T): CB 72.100 72.100 68.761 3.339 RESID 44 (T): H 9.400 9.400 8.562 0.838 RESID 45 (Y): N 120.100 120.100 126.537 -6.437 RESID 45 (Y): HA 4.970 4.970 5.192 -0.222 RESID 45 (Y): CA 57.000 57.000 54.941 2.059 RESID 45 (Y): CB 41.600 41.600 40.832 0.768 RESID 45 (Y): H 8.580 8.580 8.363 0.217 RESID 46 (D): N 128.300 128.300 123.823 4.477 RESID 46 (D): HA 4.580 4.580 4.478 0.102 RESID 46 (D): CA 51.900 51.900 51.852 0.048 RESID 46 (D): CB 43.100 43.100 44.220 -1.120 RESID 46 (D): H 7.580 7.580 7.984 -0.404 RESID 47 (D): N 124.800 124.800 124.550 0.250 RESID 47 (D): HA 4.110 4.110 4.793 -0.683 RESID 47 (D): CA 56.500 56.500 55.507 0.993 RESID 47 (D): CB 42.100 42.100 41.178 0.922 RESID 47 (D): H 8.590 8.590 8.213 0.377 RESID 48 (A): N 119.700 119.700 122.391 -2.691 RESID 48 (A): HA 4.090 4.090 4.363 -0.273 RESID 48 (A): CA 55.000 55.000 53.525 1.476 RESID 48 (A): CB 18.300 18.300 19.624 -1.324 RESID 48 (A): H 8.340 8.340 8.104 0.236 RESID 49 (T): N 103.200 103.200 114.876 -11.676 RESID 49 (T): HA 4.390 4.390 4.395 -0.005 RESID 49 (T): CA 60.200 60.200 60.439 -0.239 RESID 49 (T): CB 70.000 70.000 68.847 1.153 RESID 49 (T): H 7.000 7.000 8.163 -1.163 RESID 50 (K): N 123.100 123.100 116.680 6.420 RESID 50 (K): HA 4.190 4.190 4.280 -0.090 RESID 50 (K): CA 56.600 56.600 57.204 -0.604 RESID 50 (K): CB 28.600 28.600 29.122 -0.522 RESID 50 (K): H 7.860 7.860 8.015 -0.155 RESID 51 (T): N 111.200 111.200 116.658 -5.458 RESID 51 (T): HA 5.490 5.490 5.040 0.450 RESID 51 (T): CA 62.300 62.300 62.400 -0.100 RESID 51 (T): CB 72.100 72.100 70.451 1.649 RESID 51 (T): H 7.390 7.390 7.791 -0.401 RESID 52 (F): N 131.000 131.000 129.195 1.805 RESID 52 (F): HA 5.630 5.630 5.213 0.417 RESID 52 (F): CA 57.300 57.300 56.535 0.765 RESID 52 (F): CB 42.600 42.600 40.436 2.164 RESID 52 (F): H 10.390 10.390 9.573 0.817 RESID 53 (T): N 117.400 117.400 121.525 -4.125 RESID 53 (T): HA 5.270 5.270 5.149 0.121 RESID 53 (T): CA 61.200 61.200 61.571 -0.371 RESID 53 (T): CB 71.000 71.000 70.683 0.317 RESID 53 (T): H 9.180 9.180 9.341 -0.161 RESID 54 (V): N 123.000 123.000 127.255 -4.255 RESID 54 (V): HA 4.460 4.460 4.554 -0.094 RESID 54 (V): CA 58.100 58.100 60.727 -2.627 RESID 54 (V): CB 32.300 32.300 32.556 -0.256 RESID 54 (V): H 8.280 8.280 9.121 -0.841 RESID 55 (T): N 123.900 123.900 124.736 -0.836 RESID 55 (T): HA 4.700 4.700 4.510 0.190 RESID 55 (T): CA 61.200 61.200 62.241 -1.041 RESID 55 (T): CB 70.700 70.700 69.581 1.119 RESID 55 (T): H 8.320 8.320 8.205 0.115 N HA C CA CB H RESID 3 (Y): 1.546 0.466 ----- 0.219 1.548 0.413 RESID 4 (K): -0.252 0.632 ----- 0.450 2.037 0.469 RESID 5 (L): -3.536 -0.215 ----- -1.200 -0.994 0.252 RESID 6 (V): -1.081 -0.160 ----- 0.615 0.074 -0.050 RESID 7 (I): -2.735 -0.367 ----- 0.212 -0.746 0.908 RESID 8 (N): 4.261 0.285 ----- -1.870 -1.968 0.024 RESID 9 (G): 2.543 ----- ----- 1.095 ----- -0.296 RESID 10 (K): 0.019 -0.187 ----- 0.608 -0.048 0.712 RESID 11 (T): -1.977 -0.069 ----- 0.220 0.027 0.706 RESID 12 (L): 1.978 -0.124 ----- -0.566 -1.367 0.057 RESID 13 (K): -0.846 0.466 ----- -2.332 1.634 -0.397 RESID 14 (G): -0.794 ----- ----- 0.451 ----- 0.430 RESID 15 (E): -2.222 0.627 ----- -1.155 1.410 -0.018 RESID 16 (T): -6.559 0.190 ----- -0.930 0.580 0.501 RESID 17 (T): -5.879 1.179 ----- -1.278 2.338 -0.041 RESID 18 (T): -1.727 -0.025 ----- 0.071 -1.696 0.478 RESID 19 (K): 4.377 0.382 ----- -0.533 0.091 -0.465 RESID 20 (A): 0.597 0.237 ----- -0.737 2.598 1.094 RESID 21 (V): -0.628 0.100 ----- -1.188 0.259 0.154 RESID 22 (D): 0.711 -0.253 ----- -0.160 -0.010 -0.234 RESID 23 (A): -2.224 -0.195 ----- -0.299 -1.232 -0.253 RESID 24 (E): 0.070 -0.044 ----- 0.534 0.490 -0.151 RESID 25 (T): 4.165 -0.538 ----- 3.117 -0.585 0.622 RESID 26 (A): 0.388 -0.263 ----- 0.400 -0.219 -0.609 RESID 27 (E): -1.016 -1.349 ----- -0.106 -0.229 0.037 RESID 28 (K): -2.796 -0.085 ----- 0.225 0.149 -0.591 RESID 29 (A): 1.349 0.158 ----- -0.098 -0.292 -0.075 RESID 30 (F): 2.909 0.462 ----- -2.669 -0.755 1.537 RESID 31 (K): 2.603 0.050 ----- -0.255 -0.082 0.698 RESID 32 (Q): 1.013 -0.029 ----- -0.484 -0.718 -0.970 RESID 33 (Y): 0.258 -0.028 ----- 1.021 0.230 0.315 RESID 34 (A): 0.137 -0.267 ----- 1.217 -0.957 1.028 RESID 35 (N): -0.158 -0.049 ----- 1.492 0.713 -0.131 RESID 36 (D): 1.376 -0.212 ----- 0.638 -1.083 0.849 RESID 37 (N): -1.065 -0.126 ----- 1.159 0.594 -0.385 RESID 38 (G): -0.966 ----- ----- 1.515 ----- 0.371 RESID 39 (V): 3.379 0.367 ----- -1.068 1.226 -0.056 RESID 40 (D): 4.141 0.107 ----- -1.257 0.290 0.537 RESID 41 (G): -4.265 ----- ----- 0.338 ----- -0.108 RESID 42 (V): -0.900 0.073 ----- 0.228 0.123 -0.135 RESID 43 (W): 6.540 0.074 ----- 2.006 -0.604 0.919 RESID 44 (T): -5.451 0.157 ----- -0.458 3.339 0.838 RESID 45 (Y): -6.437 -0.222 ----- 2.059 0.768 0.217 RESID 46 (D): 4.477 0.102 ----- 0.048 -1.120 -0.404 RESID 47 (D): 0.250 -0.683 ----- 0.993 0.922 0.377 RESID 48 (A): -2.691 -0.273 ----- 1.476 -1.324 0.236 RESID 49 (T): -11.676 -0.005 ----- -0.239 1.153 -1.163 RESID 50 (K): 6.420 -0.090 ----- -0.604 -0.522 -0.155 RESID 51 (T): -5.458 0.450 ----- -0.100 1.649 -0.401 RESID 52 (F): 1.805 0.417 ----- 0.765 2.164 0.817 RESID 53 (T): -4.125 0.121 ----- -0.371 0.317 -0.161 RESID 54 (V): -4.255 -0.094 ----- -2.627 -0.256 -0.841 RESID 55 (T): -0.836 0.190 ----- -1.041 1.119 0.115 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 53 Average Difference: 0.476 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 58 Average Difference: -0.024 +/- 0.399 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: 1.143 ppm Count: 54 Average Difference: 0.027 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 50 Average Difference: -0.263 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 54 Average Difference: -0.139 +/- 0.551 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.855 0.195 RESID 2 (Q): CA 55.600 55.600 55.785 -0.185 RESID 2 (Q): CB 30.700 30.700 32.144 -1.444 RESID 2 (Q): H 8.410 8.410 8.149 0.261 RESID 3 (Y): N 124.000 124.000 123.439 0.561 RESID 3 (Y): HA 5.360 5.360 5.249 0.111 RESID 3 (Y): CA 57.100 57.100 56.433 0.667 RESID 3 (Y): CB 43.600 43.600 42.738 0.862 RESID 3 (Y): H 9.070 9.070 9.598 -0.528 RESID 4 (K): N 122.500 122.500 121.076 1.424 RESID 4 (K): HA 5.220 5.220 4.862 0.358 RESID 4 (K): CA 55.000 55.000 54.165 0.835 RESID 4 (K): CB 36.000 36.000 36.146 -0.146 RESID 4 (K): H 9.100 9.100 8.536 0.564 RESID 5 (L): N 126.400 126.400 126.144 0.256 RESID 5 (L): HA 4.970 4.970 4.487 0.483 RESID 5 (L): CA 52.800 52.800 53.785 -0.985 RESID 5 (L): CB 42.600 42.600 43.460 -0.860 RESID 5 (L): H 8.620 8.620 8.158 0.462 RESID 6 (V): N 127.000 127.000 128.902 -1.902 RESID 6 (V): HA 4.160 4.160 4.210 -0.050 RESID 6 (V): CA 62.300 62.300 61.372 0.928 RESID 6 (V): CB 32.700 32.700 31.421 1.279 RESID 6 (V): H 9.190 9.190 8.933 0.257 RESID 7 (I): N 125.400 125.400 128.786 -3.386 RESID 7 (I): HA 4.090 4.090 4.319 -0.229 RESID 7 (I): CA 60.700 60.700 61.026 -0.326 RESID 7 (I): CB 39.000 39.000 39.138 -0.138 RESID 7 (I): H 8.800 8.800 7.678 1.122 RESID 8 (N): N 128.900 128.900 125.488 3.412 RESID 8 (N): HA 5.280 5.280 5.034 0.246 RESID 8 (N): CA 50.800 50.800 52.496 -1.696 RESID 8 (N): CB 38.100 38.100 39.637 -1.537 RESID 8 (N): H 8.990 8.990 8.845 0.145 RESID 9 (G): N 110.200 110.200 107.748 2.452 RESID 9 (G): CA 44.700 44.700 43.589 1.111 RESID 9 (G): H 7.920 7.920 7.717 0.203 RESID 10 (K): N 120.700 120.700 120.069 0.631 RESID 10 (K): HA 4.060 4.060 4.164 -0.104 RESID 10 (K): CA 59.200 59.200 59.018 0.182 RESID 10 (K): CB 32.900 32.900 32.647 0.253 RESID 10 (K): H 9.520 9.520 8.897 0.623 RESID 11 (T): N 108.900 108.900 109.876 -0.976 RESID 11 (T): HA 4.360 4.360 4.319 0.041 RESID 11 (T): CA 62.000 62.000 61.827 0.173 RESID 11 (T): CB 69.800 69.800 69.527 0.273 RESID 11 (T): H 8.790 8.790 7.876 0.914 RESID 12 (L): N 125.700 125.700 123.894 1.806 RESID 12 (L): HA 4.440 4.440 4.479 -0.039 RESID 12 (L): CA 55.000 55.000 55.138 -0.138 RESID 12 (L): CB 43.300 43.300 43.093 0.207 RESID 12 (L): H 7.580 7.580 8.025 -0.445 RESID 13 (K): N 123.500 123.500 124.940 -1.440 RESID 13 (K): HA 5.120 5.120 4.593 0.527 RESID 13 (K): CA 53.900 53.900 56.496 -2.596 RESID 13 (K): CB 34.800 34.800 33.373 1.427 RESID 13 (K): H 8.140 8.140 8.584 -0.444 RESID 14 (G): N 109.100 109.100 109.132 -0.032 RESID 14 (G): CA 45.200 45.200 44.327 0.873 RESID 14 (G): H 8.340 8.340 8.059 0.281 RESID 15 (E): N 118.200 118.200 120.538 -2.338 RESID 15 (E): HA 5.600 5.600 5.111 0.489 RESID 15 (E): CA 54.500 54.500 55.379 -0.879 RESID 15 (E): CB 33.800 33.800 32.719 1.081 RESID 15 (E): H 8.390 8.390 8.542 -0.152 RESID 16 (T): N 115.600 115.600 121.271 -5.671 RESID 16 (T): HA 4.730 4.730 4.596 0.134 RESID 16 (T): CA 60.600 60.600 61.639 -1.039 RESID 16 (T): CB 69.500 69.500 68.736 0.764 RESID 16 (T): H 8.820 8.820 8.366 0.454 RESID 17 (T): N 111.800 111.800 117.460 -5.660 RESID 17 (T): HA 5.790 5.790 5.234 0.556 RESID 17 (T): CA 59.800 59.800 60.466 -0.666 RESID 17 (T): CB 73.100 73.100 70.773 2.327 RESID 17 (T): H 8.140 8.140 8.561 -0.421 RESID 18 (T): N 115.100 115.100 118.081 -2.981 RESID 18 (T): HA 4.640 4.640 4.596 0.044 RESID 18 (T): CA 61.900 61.900 61.300 0.600 RESID 18 (T): CB 70.000 70.000 70.012 -0.012 RESID 18 (T): H 8.930 8.930 8.909 0.021 RESID 19 (K): N 124.300 124.300 119.806 4.494 RESID 19 (K): HA 5.330 5.330 4.891 0.439 RESID 19 (K): CA 55.000 55.000 55.190 -0.190 RESID 19 (K): CB 33.800 33.800 34.835 -1.035 RESID 19 (K): H 7.950 7.950 8.309 -0.359 RESID 20 (A): N 124.600 124.600 124.090 0.510 RESID 20 (A): HA 4.780 4.780 4.509 0.271 RESID 20 (A): CA 50.900 50.900 51.445 -0.545 RESID 20 (A): CB 23.800 23.800 21.271 2.529 RESID 20 (A): H 9.110 9.110 8.151 0.959 RESID 21 (V): N 115.300 115.300 118.850 -3.550 RESID 21 (V): HA 4.110 4.110 3.908 0.202 RESID 21 (V): CA 63.300 63.300 64.379 -1.079 RESID 21 (V): CB 32.200 32.200 31.915 0.286 RESID 21 (V): H 8.480 8.480 8.462 0.018 RESID 22 (D): N 115.200 115.200 113.553 1.647 RESID 22 (D): HA 4.710 4.710 4.899 -0.189 RESID 22 (D): CA 52.400 52.400 52.684 -0.284 RESID 22 (D): CB 42.200 42.200 41.739 0.461 RESID 22 (D): H 7.310 7.310 7.575 -0.265 RESID 23 (A): N 121.000 121.000 122.354 -1.354 RESID 23 (A): HA 3.340 3.340 3.804 -0.464 RESID 23 (A): CA 54.900 54.900 54.947 -0.047 RESID 23 (A): CB 17.500 17.500 18.297 -0.797 RESID 23 (A): H 8.370 8.370 8.809 -0.439 RESID 24 (E): N 118.900 118.900 118.395 0.505 RESID 24 (E): HA 3.860 3.860 3.878 -0.018 RESID 24 (E): CA 59.700 59.700 59.236 0.464 RESID 24 (E): CB 29.100 29.100 28.841 0.259 RESID 24 (E): H 8.410 8.410 8.417 -0.007 RESID 25 (T): N 117.400 117.400 112.256 5.144 RESID 25 (T): HA 3.670 3.670 4.285 -0.615 RESID 25 (T): CA 66.800 66.800 63.811 2.989 RESID 25 (T): CB 68.000 68.000 69.202 -1.202 RESID 25 (T): H 8.380 8.380 7.647 0.733 RESID 26 (A): N 125.100 125.100 124.833 0.267 RESID 26 (A): HA 3.190 3.190 3.640 -0.450 RESID 26 (A): CA 55.000 55.000 55.430 -0.430 RESID 26 (A): CB 17.300 17.300 17.533 -0.233 RESID 26 (A): H 7.220 7.220 8.205 -0.985 RESID 27 (E): N 117.400 117.400 117.742 -0.342 RESID 27 (E): HA 2.590 2.590 3.863 -1.273 RESID 27 (E): CA 59.700 59.700 59.423 0.277 RESID 27 (E): CB 29.200 29.200 29.468 -0.268 RESID 27 (E): H 8.370 8.370 8.192 0.178 RESID 28 (K): N 116.300 116.300 117.312 -1.012 RESID 28 (K): HA 3.670 3.670 4.026 -0.356 RESID 28 (K): CA 59.600 59.600 58.358 1.242 RESID 28 (K): CB 32.200 32.200 32.469 -0.270 RESID 28 (K): H 7.170 7.170 7.594 -0.424 RESID 29 (A): N 122.000 122.000 120.965 1.035 RESID 29 (A): HA 4.090 4.090 4.111 -0.021 RESID 29 (A): CA 54.700 54.700 54.513 0.187 RESID 29 (A): CB 17.500 17.500 18.604 -1.104 RESID 29 (A): H 7.200 7.200 7.693 -0.493 RESID 30 (F): N 119.600 119.600 117.630 1.970 RESID 30 (F): HA 4.780 4.780 4.156 0.624 RESID 30 (F): CA 56.600 56.600 60.148 -3.547 RESID 30 (F): CB 37.400 37.400 38.315 -0.915 RESID 30 (F): H 8.610 8.610 8.542 0.068 RESID 31 (K): N 122.800 122.800 117.286 5.514 RESID 31 (K): HA 4.090 4.090 3.817 0.273 RESID 31 (K): CA 59.700 59.700 58.064 1.636 RESID 31 (K): CB 31.600 31.600 31.656 -0.056 RESID 31 (K): H 9.030 9.030 7.668 1.362 RESID 32 (Q): N 119.600 119.600 118.060 1.540 RESID 32 (Q): HA 4.030 4.030 4.258 -0.228 RESID 32 (Q): CA 58.700 58.700 57.530 1.170 RESID 32 (Q): CB 28.100 28.100 29.200 -1.100 RESID 32 (Q): H 7.510 7.510 8.098 -0.588 RESID 33 (Y): N 120.400 120.400 122.337 -1.937 RESID 33 (Y): HA 4.250 4.250 4.196 0.054 RESID 33 (Y): CA 61.800 61.800 61.557 0.243 RESID 33 (Y): CB 38.700 38.700 38.743 -0.043 RESID 33 (Y): H 8.080 8.080 7.748 0.332 RESID 34 (A): N 122.300 122.300 119.853 2.447 RESID 34 (A): HA 3.780 3.780 3.894 -0.114 RESID 34 (A): CA 56.100 56.100 55.751 0.349 RESID 34 (A): CB 17.700 17.700 18.456 -0.756 RESID 34 (A): H 9.210 9.210 8.361 0.849 RESID 35 (N): N 117.700 117.700 115.713 1.987 RESID 35 (N): HA 4.460 4.460 4.529 -0.069 RESID 35 (N): CA 57.000 57.000 55.973 1.027 RESID 35 (N): CB 39.000 39.000 38.267 0.733 RESID 35 (N): H 8.390 8.390 8.222 0.168 RESID 36 (D): N 121.100 121.100 118.988 2.112 RESID 36 (D): HA 4.360 4.360 4.667 -0.307 RESID 36 (D): CA 56.700 56.700 55.352 1.348 RESID 36 (D): CB 40.000 40.000 40.530 -0.530 RESID 36 (D): H 8.830 8.830 8.062 0.768 RESID 37 (N): N 115.200 115.200 116.161 -0.961 RESID 37 (N): HA 4.610 4.610 4.784 -0.174 RESID 37 (N): CA 53.700 53.700 52.677 1.023 RESID 37 (N): CB 40.000 40.000 38.942 1.058 RESID 37 (N): H 7.390 7.390 7.634 -0.244 RESID 38 (G): N 108.200 108.200 109.083 -0.883 RESID 38 (G): CA 46.400 46.400 46.316 0.084 RESID 38 (G): H 7.800 7.800 7.617 0.183 RESID 39 (V): N 120.800 120.800 119.776 1.024 RESID 39 (V): HA 4.140 4.140 4.304 -0.164 RESID 39 (V): CA 61.700 61.700 61.162 0.538 RESID 39 (V): CB 33.300 33.300 34.848 -1.548 RESID 39 (V): H 8.120 8.120 7.838 0.282 RESID 40 (D): N 128.000 128.000 123.002 4.998 RESID 40 (D): HA 4.890 4.890 4.784 0.106 RESID 40 (D): CA 52.800 52.800 53.889 -1.089 RESID 40 (D): CB 43.100 43.100 43.455 -0.355 RESID 40 (D): H 8.770 8.770 8.367 0.403 RESID 41 (G): N 107.100 107.100 110.368 -3.268 RESID 41 (G): CA 45.400 45.400 44.841 0.559 RESID 41 (G): H 7.910 7.910 7.998 -0.088 RESID 42 (V): N 120.300 120.300 118.109 2.191 RESID 42 (V): HA 4.380 4.380 4.511 -0.131 RESID 42 (V): CA 62.100 62.100 60.976 1.124 RESID 42 (V): CB 33.400 33.400 32.716 0.684 RESID 42 (V): H 8.250 8.250 7.820 0.430 RESID 43 (W): N 130.700 130.700 128.176 2.524 RESID 43 (W): HA 5.360 5.360 5.131 0.229 RESID 43 (W): CA 57.600 57.600 56.291 1.309 RESID 43 (W): CB 30.200 30.200 30.673 -0.473 RESID 43 (W): H 9.360 9.360 8.657 0.703 RESID 44 (T): N 114.500 114.500 118.713 -4.213 RESID 44 (T): HA 4.830 4.830 4.565 0.265 RESID 44 (T): CA 60.300 60.300 60.933 -0.633 RESID 44 (T): CB 72.100 72.100 70.204 1.896 RESID 44 (T): H 9.400 9.400 8.391 1.009 RESID 45 (Y): N 120.100 120.100 127.417 -7.317 RESID 45 (Y): HA 4.970 4.970 3.990 0.980 RESID 45 (Y): CA 57.000 57.000 57.121 -0.121 RESID 45 (Y): CB 41.600 41.600 40.109 1.491 RESID 45 (Y): H 8.580 8.580 8.644 -0.064 RESID 46 (D): N 128.300 128.300 127.093 1.207 RESID 46 (D): HA 4.580 4.580 4.481 0.099 RESID 46 (D): CA 51.900 51.900 52.214 -0.314 RESID 46 (D): CB 43.100 43.100 43.127 -0.027 RESID 46 (D): H 7.580 7.580 7.969 -0.389 RESID 47 (D): N 124.800 124.800 123.534 1.266 RESID 47 (D): HA 4.110 4.110 4.341 -0.231 RESID 47 (D): CA 56.500 56.500 55.322 1.177 RESID 47 (D): CB 42.100 42.100 40.457 1.643 RESID 47 (D): H 8.590 8.590 8.360 0.230 RESID 48 (A): N 119.700 119.700 122.529 -2.829 RESID 48 (A): HA 4.090 4.090 4.336 -0.246 RESID 48 (A): CA 55.000 55.000 54.014 0.986 RESID 48 (A): CB 18.300 18.300 20.279 -1.979 RESID 48 (A): H 8.340 8.340 7.635 0.705 RESID 49 (T): N 103.200 103.200 110.683 -7.483 RESID 49 (T): HA 4.390 4.390 4.344 0.046 RESID 49 (T): CA 60.200 60.200 60.565 -0.365 RESID 49 (T): CB 70.000 70.000 69.054 0.946 RESID 49 (T): H 7.000 7.000 7.701 -0.701 RESID 50 (K): N 123.100 123.100 118.030 5.070 RESID 50 (K): HA 4.190 4.190 3.940 0.250 RESID 50 (K): CA 56.600 56.600 57.155 -0.555 RESID 50 (K): CB 28.600 28.600 29.168 -0.568 RESID 50 (K): H 7.860 7.860 7.692 0.168 RESID 51 (T): N 111.200 111.200 114.064 -2.864 RESID 51 (T): HA 5.490 5.490 4.801 0.689 RESID 51 (T): CA 62.300 62.300 61.050 1.250 RESID 51 (T): CB 72.100 72.100 71.487 0.613 RESID 51 (T): H 7.390 7.390 7.572 -0.182 RESID 52 (F): N 131.000 131.000 124.231 6.769 RESID 52 (F): HA 5.630 5.630 5.687 -0.057 RESID 52 (F): CA 57.300 57.300 55.431 1.869 RESID 52 (F): CB 42.600 42.600 43.421 -0.821 RESID 52 (F): H 10.390 10.390 8.985 1.405 RESID 53 (T): N 117.400 117.400 118.662 -1.262 RESID 53 (T): HA 5.270 5.270 5.040 0.230 RESID 53 (T): CA 61.200 61.200 61.817 -0.617 RESID 53 (T): CB 71.000 71.000 71.030 -0.030 RESID 53 (T): H 9.180 9.180 8.455 0.725 RESID 54 (V): N 123.000 123.000 126.153 -3.153 RESID 54 (V): HA 4.460 4.460 4.672 -0.212 RESID 54 (V): CA 58.100 58.100 58.828 -0.728 RESID 54 (V): CB 32.300 32.300 33.921 -1.621 RESID 54 (V): H 8.280 8.280 8.601 -0.321 RESID 55 (T): N 123.900 123.900 123.630 0.270 RESID 55 (T): HA 4.700 4.700 4.537 0.163 RESID 55 (T): CA 61.200 61.200 60.337 0.863 RESID 55 (T): CB 70.700 70.700 69.480 1.220 RESID 55 (T): H 8.320 8.320 8.453 -0.133 N HA C CA CB H RESID 3 (Y): 0.561 0.111 ----- 0.667 0.862 -0.528 RESID 4 (K): 1.424 0.358 ----- 0.835 -0.146 0.564 RESID 5 (L): 0.256 0.483 ----- -0.985 -0.860 0.462 RESID 6 (V): -1.902 -0.050 ----- 0.928 1.279 0.257 RESID 7 (I): -3.386 -0.229 ----- -0.326 -0.138 1.122 RESID 8 (N): 3.412 0.246 ----- -1.696 -1.537 0.145 RESID 9 (G): 2.452 ----- ----- 1.111 ----- 0.203 RESID 10 (K): 0.631 -0.104 ----- 0.182 0.253 0.623 RESID 11 (T): -0.976 0.041 ----- 0.173 0.273 0.914 RESID 12 (L): 1.806 -0.039 ----- -0.138 0.207 -0.445 RESID 13 (K): -1.440 0.527 ----- -2.596 1.427 -0.444 RESID 14 (G): -0.032 ----- ----- 0.873 ----- 0.281 RESID 15 (E): -2.338 0.489 ----- -0.879 1.081 -0.152 RESID 16 (T): -5.671 0.134 ----- -1.039 0.764 0.454 RESID 17 (T): -5.660 0.556 ----- -0.666 2.327 -0.421 RESID 18 (T): -2.981 0.044 ----- 0.600 -0.012 0.021 RESID 19 (K): 4.494 0.439 ----- -0.190 -1.035 -0.359 RESID 20 (A): 0.510 0.271 ----- -0.545 2.529 0.959 RESID 21 (V): -3.550 0.202 ----- -1.079 0.286 0.018 RESID 22 (D): 1.647 -0.189 ----- -0.284 0.461 -0.265 RESID 23 (A): -1.354 -0.464 ----- -0.047 -0.797 -0.439 RESID 24 (E): 0.505 -0.018 ----- 0.464 0.259 -0.007 RESID 25 (T): 5.144 -0.615 ----- 2.989 -1.202 0.733 RESID 26 (A): 0.267 -0.450 ----- -0.430 -0.233 -0.985 RESID 27 (E): -0.342 -1.273 ----- 0.277 -0.268 0.178 RESID 28 (K): -1.012 -0.356 ----- 1.242 -0.270 -0.424 RESID 29 (A): 1.035 -0.021 ----- 0.187 -1.104 -0.493 RESID 30 (F): 1.970 0.624 ----- -3.547 -0.915 0.068 RESID 31 (K): 5.514 0.273 ----- 1.636 -0.056 1.362 RESID 32 (Q): 1.540 -0.228 ----- 1.170 -1.100 -0.588 RESID 33 (Y): -1.937 0.054 ----- 0.243 -0.043 0.332 RESID 34 (A): 2.447 -0.114 ----- 0.349 -0.756 0.849 RESID 35 (N): 1.987 -0.069 ----- 1.027 0.733 0.168 RESID 36 (D): 2.112 -0.307 ----- 1.348 -0.530 0.768 RESID 37 (N): -0.961 -0.174 ----- 1.023 1.058 -0.244 RESID 38 (G): -0.883 ----- ----- 0.084 ----- 0.183 RESID 39 (V): 1.024 -0.164 ----- 0.538 -1.548 0.282 RESID 40 (D): 4.998 0.106 ----- -1.089 -0.355 0.403 RESID 41 (G): -3.268 ----- ----- 0.559 ----- -0.088 RESID 42 (V): 2.191 -0.131 ----- 1.124 0.684 0.430 RESID 43 (W): 2.524 0.229 ----- 1.309 -0.473 0.703 RESID 44 (T): -4.213 0.265 ----- -0.633 1.896 1.009 RESID 45 (Y): -7.317 0.980 ----- -0.121 1.491 -0.064 RESID 46 (D): 1.207 0.099 ----- -0.314 -0.027 -0.389 RESID 47 (D): 1.266 -0.231 ----- 1.177 1.643 0.230 RESID 48 (A): -2.829 -0.246 ----- 0.986 -1.979 0.705 RESID 49 (T): -7.483 0.046 ----- -0.365 0.946 -0.701 RESID 50 (K): 5.070 0.250 ----- -0.555 -0.568 0.168 RESID 51 (T): -2.864 0.689 ----- 1.250 0.613 -0.182 RESID 52 (F): 6.769 -0.057 ----- 1.869 -0.821 1.405 RESID 53 (T): -1.262 0.230 ----- -0.617 -0.030 0.725 RESID 54 (V): -3.153 -0.212 ----- -0.728 -1.621 -0.321 RESID 55 (T): 0.270 0.163 ----- 0.863 1.220 -0.133 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 53 Average Difference: 0.034 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 58 Average Difference: -0.032 +/- 0.371 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: 1.102 ppm Count: 54 Average Difference: -0.149 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 50 Average Difference: -0.048 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 54 Average Difference: -0.172 +/- 0.543 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.058 -0.008 RESID 2 (Q): CA 55.600 55.600 54.368 1.232 RESID 2 (Q): CB 30.700 30.700 29.915 0.786 RESID 2 (Q): H 8.410 8.410 8.055 0.355 RESID 3 (Y): N 124.000 124.000 123.392 0.608 RESID 3 (Y): HA 5.360 5.360 4.892 0.468 RESID 3 (Y): CA 57.100 57.100 56.901 0.199 RESID 3 (Y): CB 43.600 43.600 41.746 1.854 RESID 3 (Y): H 9.070 9.070 8.714 0.356 RESID 4 (K): N 122.500 122.500 121.945 0.555 RESID 4 (K): HA 5.220 5.220 4.812 0.408 RESID 4 (K): CA 55.000 55.000 54.799 0.201 RESID 4 (K): CB 36.000 36.000 36.103 -0.103 RESID 4 (K): H 9.100 9.100 8.681 0.419 RESID 5 (L): N 126.400 126.400 128.356 -1.956 RESID 5 (L): HA 4.970 4.970 5.100 -0.130 RESID 5 (L): CA 52.800 52.800 53.012 -0.212 RESID 5 (L): CB 42.600 42.600 43.263 -0.663 RESID 5 (L): H 8.620 8.620 8.552 0.068 RESID 6 (V): N 127.000 127.000 128.717 -1.717 RESID 6 (V): HA 4.160 4.160 4.243 -0.083 RESID 6 (V): CA 62.300 62.300 61.219 1.081 RESID 6 (V): CB 32.700 32.700 32.634 0.066 RESID 6 (V): H 9.190 9.190 9.178 0.012 RESID 7 (I): N 125.400 125.400 127.901 -2.501 RESID 7 (I): HA 4.090 4.090 4.583 -0.493 RESID 7 (I): CA 60.700 60.700 60.337 0.363 RESID 7 (I): CB 39.000 39.000 39.913 -0.913 RESID 7 (I): H 8.800 8.800 7.710 1.090 RESID 8 (N): N 128.900 128.900 125.090 3.810 RESID 8 (N): HA 5.280 5.280 5.027 0.253 RESID 8 (N): CA 50.800 50.800 52.499 -1.699 RESID 8 (N): CB 38.100 38.100 39.637 -1.537 RESID 8 (N): H 8.990 8.990 8.744 0.246 RESID 9 (G): N 110.200 110.200 108.337 1.863 RESID 9 (G): CA 44.700 44.700 44.030 0.670 RESID 9 (G): H 7.920 7.920 7.734 0.186 RESID 10 (K): N 120.700 120.700 118.604 2.096 RESID 10 (K): HA 4.060 4.060 4.172 -0.112 RESID 10 (K): CA 59.200 59.200 58.608 0.592 RESID 10 (K): CB 32.900 32.900 32.445 0.455 RESID 10 (K): H 9.520 9.520 8.656 0.864 RESID 11 (T): N 108.900 108.900 111.613 -2.713 RESID 11 (T): HA 4.360 4.360 4.287 0.073 RESID 11 (T): CA 62.000 62.000 61.987 0.013 RESID 11 (T): CB 69.800 69.800 69.695 0.105 RESID 11 (T): H 8.790 8.790 7.890 0.900 RESID 12 (L): N 125.700 125.700 123.768 1.932 RESID 12 (L): HA 4.440 4.440 4.410 0.030 RESID 12 (L): CA 55.000 55.000 55.071 -0.071 RESID 12 (L): CB 43.300 43.300 42.965 0.335 RESID 12 (L): H 7.580 7.580 8.083 -0.503 RESID 13 (K): N 123.500 123.500 125.336 -1.836 RESID 13 (K): HA 5.120 5.120 4.533 0.587 RESID 13 (K): CA 53.900 53.900 56.127 -2.227 RESID 13 (K): CB 34.800 34.800 33.381 1.419 RESID 13 (K): H 8.140 8.140 8.549 -0.409 RESID 14 (G): N 109.100 109.100 109.444 -0.344 RESID 14 (G): CA 45.200 45.200 44.317 0.883 RESID 14 (G): H 8.340 8.340 7.991 0.349 RESID 15 (E): N 118.200 118.200 119.875 -1.675 RESID 15 (E): HA 5.600 5.600 5.146 0.454 RESID 15 (E): CA 54.500 54.500 55.379 -0.879 RESID 15 (E): CB 33.800 33.800 32.670 1.130 RESID 15 (E): H 8.390 8.390 8.458 -0.068 RESID 16 (T): N 115.600 115.600 120.884 -5.284 RESID 16 (T): HA 4.730 4.730 4.638 0.092 RESID 16 (T): CA 60.600 60.600 61.766 -1.166 RESID 16 (T): CB 69.500 69.500 69.951 -0.451 RESID 16 (T): H 8.820 8.820 8.446 0.374 RESID 17 (T): N 111.800 111.800 118.384 -6.584 RESID 17 (T): HA 5.790 5.790 5.489 0.301 RESID 17 (T): CA 59.800 59.800 60.304 -0.504 RESID 17 (T): CB 73.100 73.100 70.928 2.172 RESID 17 (T): H 8.140 8.140 8.323 -0.183 RESID 18 (T): N 115.100 115.100 117.790 -2.690 RESID 18 (T): HA 4.640 4.640 4.614 0.026 RESID 18 (T): CA 61.900 61.900 61.034 0.866 RESID 18 (T): CB 70.000 70.000 70.088 -0.088 RESID 18 (T): H 8.930 8.930 9.217 -0.287 RESID 19 (K): N 124.300 124.300 121.430 2.870 RESID 19 (K): HA 5.330 5.330 5.189 0.141 RESID 19 (K): CA 55.000 55.000 54.839 0.161 RESID 19 (K): CB 33.800 33.800 35.121 -1.321 RESID 19 (K): H 7.950 7.950 8.315 -0.364 RESID 20 (A): N 124.600 124.600 127.952 -3.352 RESID 20 (A): HA 4.780 4.780 4.655 0.125 RESID 20 (A): CA 50.900 50.900 51.636 -0.736 RESID 20 (A): CB 23.800 23.800 21.869 1.931 RESID 20 (A): H 9.110 9.110 8.722 0.388 RESID 21 (V): N 115.300 115.300 118.748 -3.448 RESID 21 (V): HA 4.110 4.110 4.001 0.109 RESID 21 (V): CA 63.300 63.300 64.265 -0.965 RESID 21 (V): CB 32.200 32.200 32.039 0.161 RESID 21 (V): H 8.480 8.480 8.476 0.004 RESID 22 (D): N 115.200 115.200 114.224 0.976 RESID 22 (D): HA 4.710 4.710 4.872 -0.162 RESID 22 (D): CA 52.400 52.400 52.935 -0.535 RESID 22 (D): CB 42.200 42.200 42.268 -0.068 RESID 22 (D): H 7.310 7.310 7.589 -0.279 RESID 23 (A): N 121.000 121.000 123.309 -2.309 RESID 23 (A): HA 3.340 3.340 3.300 0.040 RESID 23 (A): CA 54.900 54.900 55.224 -0.324 RESID 23 (A): CB 17.500 17.500 18.690 -1.190 RESID 23 (A): H 8.370 8.370 8.694 -0.324 RESID 24 (E): N 118.900 118.900 118.728 0.172 RESID 24 (E): HA 3.860 3.860 3.869 -0.009 RESID 24 (E): CA 59.700 59.700 59.325 0.375 RESID 24 (E): CB 29.100 29.100 28.858 0.242 RESID 24 (E): H 8.410 8.410 8.609 -0.199 RESID 25 (T): N 117.400 117.400 115.299 2.101 RESID 25 (T): HA 3.670 3.670 4.005 -0.335 RESID 25 (T): CA 66.800 66.800 66.070 0.730 RESID 25 (T): CB 68.000 68.000 68.826 -0.826 RESID 25 (T): H 8.380 8.380 7.891 0.489 RESID 26 (A): N 125.100 125.100 124.364 0.736 RESID 26 (A): HA 3.190 3.190 3.433 -0.243 RESID 26 (A): CA 55.000 55.000 54.758 0.242 RESID 26 (A): CB 17.300 17.300 17.152 0.148 RESID 26 (A): H 7.220 7.220 7.379 -0.159 RESID 27 (E): N 117.400 117.400 117.617 -0.217 RESID 27 (E): HA 2.590 2.590 3.970 -1.380 RESID 27 (E): CA 59.700 59.700 59.708 -0.007 RESID 27 (E): CB 29.200 29.200 29.507 -0.307 RESID 27 (E): H 8.370 8.370 8.436 -0.066 RESID 28 (K): N 116.300 116.300 118.668 -2.368 RESID 28 (K): HA 3.670 3.670 3.997 -0.327 RESID 28 (K): CA 59.600 59.600 58.554 1.046 RESID 28 (K): CB 32.200 32.200 32.403 -0.203 RESID 28 (K): H 7.170 7.170 7.306 -0.136 RESID 29 (A): N 122.000 122.000 122.449 -0.449 RESID 29 (A): HA 4.090 4.090 4.035 0.055 RESID 29 (A): CA 54.700 54.700 54.739 -0.039 RESID 29 (A): CB 17.500 17.500 18.005 -0.505 RESID 29 (A): H 7.200 7.200 7.316 -0.116 RESID 30 (F): N 119.600 119.600 117.697 1.903 RESID 30 (F): HA 4.780 4.780 4.340 0.440 RESID 30 (F): CA 56.600 56.600 59.960 -3.360 RESID 30 (F): CB 37.400 37.400 38.336 -0.936 RESID 30 (F): H 8.610 8.610 8.433 0.177 RESID 31 (K): N 122.800 122.800 118.407 4.393 RESID 31 (K): HA 4.090 4.090 4.208 -0.118 RESID 31 (K): CA 59.700 59.700 59.336 0.364 RESID 31 (K): CB 31.600 31.600 31.819 -0.219 RESID 31 (K): H 9.030 9.030 7.825 1.205 RESID 32 (Q): N 119.600 119.600 117.776 1.824 RESID 32 (Q): HA 4.030 4.030 4.206 -0.176 RESID 32 (Q): CA 58.700 58.700 58.046 0.654 RESID 32 (Q): CB 28.100 28.100 29.253 -1.153 RESID 32 (Q): H 7.510 7.510 7.611 -0.101 RESID 33 (Y): N 120.400 120.400 121.437 -1.037 RESID 33 (Y): HA 4.250 4.250 4.344 -0.094 RESID 33 (Y): CA 61.800 61.800 60.639 1.161 RESID 33 (Y): CB 38.700 38.700 39.222 -0.522 RESID 33 (Y): H 8.080 8.080 8.062 0.018 RESID 34 (A): N 122.300 122.300 120.265 2.035 RESID 34 (A): HA 3.780 3.780 3.818 -0.038 RESID 34 (A): CA 56.100 56.100 55.790 0.310 RESID 34 (A): CB 17.700 17.700 18.389 -0.689 RESID 34 (A): H 9.210 9.210 8.238 0.972 RESID 35 (N): N 117.700 117.700 115.865 1.835 RESID 35 (N): HA 4.460 4.460 4.517 -0.057 RESID 35 (N): CA 57.000 57.000 55.638 1.362 RESID 35 (N): CB 39.000 39.000 38.337 0.663 RESID 35 (N): H 8.390 8.390 8.097 0.293 RESID 36 (D): N 121.100 121.100 118.668 2.432 RESID 36 (D): HA 4.360 4.360 4.673 -0.313 RESID 36 (D): CA 56.700 56.700 54.618 2.082 RESID 36 (D): CB 40.000 40.000 41.087 -1.087 RESID 36 (D): H 8.830 8.830 7.986 0.844 RESID 37 (N): N 115.200 115.200 116.745 -1.545 RESID 37 (N): HA 4.610 4.610 4.805 -0.195 RESID 37 (N): CA 53.700 53.700 52.438 1.262 RESID 37 (N): CB 40.000 40.000 39.127 0.873 RESID 37 (N): H 7.390 7.390 7.684 -0.294 RESID 38 (G): N 108.200 108.200 109.060 -0.860 RESID 38 (G): CA 46.400 46.400 46.106 0.294 RESID 38 (G): H 7.800 7.800 7.696 0.104 RESID 39 (V): N 120.800 120.800 121.173 -0.373 RESID 39 (V): HA 4.140 4.140 4.302 -0.162 RESID 39 (V): CA 61.700 61.700 60.472 1.228 RESID 39 (V): CB 33.300 33.300 33.836 -0.536 RESID 39 (V): H 8.120 8.120 7.858 0.262 RESID 40 (D): N 128.000 128.000 124.309 3.691 RESID 40 (D): HA 4.890 4.890 4.821 0.069 RESID 40 (D): CA 52.800 52.800 53.940 -1.140 RESID 40 (D): CB 43.100 43.100 43.700 -0.600 RESID 40 (D): H 8.770 8.770 8.409 0.361 RESID 41 (G): N 107.100 107.100 111.128 -4.028 RESID 41 (G): CA 45.400 45.400 45.694 -0.294 RESID 41 (G): H 7.910 7.910 8.308 -0.398 RESID 42 (V): N 120.300 120.300 121.917 -1.617 RESID 42 (V): HA 4.380 4.380 4.418 -0.038 RESID 42 (V): CA 62.100 62.100 61.525 0.575 RESID 42 (V): CB 33.400 33.400 33.202 0.198 RESID 42 (V): H 8.250 8.250 8.407 -0.157 RESID 43 (W): N 130.700 130.700 124.106 6.594 RESID 43 (W): HA 5.360 5.360 5.340 0.020 RESID 43 (W): CA 57.600 57.600 55.897 1.703 RESID 43 (W): CB 30.200 30.200 30.841 -0.641 RESID 43 (W): H 9.360 9.360 8.402 0.958 RESID 44 (T): N 114.500 114.500 119.176 -4.676 RESID 44 (T): HA 4.830 4.830 4.637 0.193 RESID 44 (T): CA 60.300 60.300 61.330 -1.030 RESID 44 (T): CB 72.100 72.100 68.923 3.177 RESID 44 (T): H 9.400 9.400 8.575 0.825 RESID 45 (Y): N 120.100 120.100 127.272 -7.172 RESID 45 (Y): HA 4.970 4.970 5.150 -0.180 RESID 45 (Y): CA 57.000 57.000 54.837 2.163 RESID 45 (Y): CB 41.600 41.600 40.841 0.759 RESID 45 (Y): H 8.580 8.580 8.239 0.341 RESID 46 (D): N 128.300 128.300 124.609 3.691 RESID 46 (D): HA 4.580 4.580 4.411 0.169 RESID 46 (D): CA 51.900 51.900 51.421 0.479 RESID 46 (D): CB 43.100 43.100 44.011 -0.911 RESID 46 (D): H 7.580 7.580 7.889 -0.309 RESID 47 (D): N 124.800 124.800 124.072 0.728 RESID 47 (D): HA 4.110 4.110 4.776 -0.666 RESID 47 (D): CA 56.500 56.500 54.908 1.592 RESID 47 (D): CB 42.100 42.100 40.336 1.764 RESID 47 (D): H 8.590 8.590 8.370 0.220 RESID 48 (A): N 119.700 119.700 122.558 -2.858 RESID 48 (A): HA 4.090 4.090 4.495 -0.405 RESID 48 (A): CA 55.000 55.000 53.774 1.226 RESID 48 (A): CB 18.300 18.300 20.339 -2.039 RESID 48 (A): H 8.340 8.340 8.075 0.265 RESID 49 (T): N 103.200 103.200 110.975 -7.775 RESID 49 (T): HA 4.390 4.390 4.482 -0.092 RESID 49 (T): CA 60.200 60.200 60.956 -0.756 RESID 49 (T): CB 70.000 70.000 69.388 0.612 RESID 49 (T): H 7.000 7.000 7.827 -0.827 RESID 50 (K): N 123.100 123.100 117.625 5.475 RESID 50 (K): HA 4.190 4.190 4.312 -0.122 RESID 50 (K): CA 56.600 56.600 57.559 -0.959 RESID 50 (K): CB 28.600 28.600 29.433 -0.833 RESID 50 (K): H 7.860 7.860 8.106 -0.246 RESID 51 (T): N 111.200 111.200 115.654 -4.454 RESID 51 (T): HA 5.490 5.490 4.693 0.797 RESID 51 (T): CA 62.300 62.300 62.781 -0.481 RESID 51 (T): CB 72.100 72.100 70.025 2.075 RESID 51 (T): H 7.390 7.390 7.668 -0.278 RESID 52 (F): N 131.000 131.000 129.311 1.689 RESID 52 (F): HA 5.630 5.630 5.081 0.549 RESID 52 (F): CA 57.300 57.300 56.884 0.416 RESID 52 (F): CB 42.600 42.600 39.466 3.134 RESID 52 (F): H 10.390 10.390 8.902 1.488 RESID 53 (T): N 117.400 117.400 120.890 -3.490 RESID 53 (T): HA 5.270 5.270 5.104 0.166 RESID 53 (T): CA 61.200 61.200 61.512 -0.312 RESID 53 (T): CB 71.000 71.000 70.381 0.619 RESID 53 (T): H 9.180 9.180 9.126 0.054 RESID 54 (V): N 123.000 123.000 127.306 -4.306 RESID 54 (V): HA 4.460 4.460 4.454 0.006 RESID 54 (V): CA 58.100 58.100 60.714 -2.614 RESID 54 (V): CB 32.300 32.300 33.449 -1.149 RESID 54 (V): H 8.280 8.280 9.134 -0.854 RESID 55 (T): N 123.900 123.900 123.645 0.255 RESID 55 (T): HA 4.700 4.700 4.457 0.243 RESID 55 (T): CA 61.200 61.200 61.769 -0.569 RESID 55 (T): CB 70.700 70.700 69.770 0.930 RESID 55 (T): H 8.320 8.320 8.071 0.249 N HA C CA CB H RESID 3 (Y): 0.608 0.468 ----- 0.199 1.854 0.356 RESID 4 (K): 0.555 0.408 ----- 0.201 -0.103 0.419 RESID 5 (L): -1.956 -0.130 ----- -0.212 -0.663 0.068 RESID 6 (V): -1.717 -0.083 ----- 1.081 0.066 0.012 RESID 7 (I): -2.501 -0.493 ----- 0.363 -0.913 1.090 RESID 8 (N): 3.810 0.253 ----- -1.699 -1.537 0.246 RESID 9 (G): 1.863 ----- ----- 0.670 ----- 0.186 RESID 10 (K): 2.096 -0.112 ----- 0.592 0.455 0.864 RESID 11 (T): -2.713 0.073 ----- 0.013 0.105 0.900 RESID 12 (L): 1.932 0.030 ----- -0.071 0.335 -0.503 RESID 13 (K): -1.836 0.587 ----- -2.227 1.419 -0.409 RESID 14 (G): -0.344 ----- ----- 0.883 ----- 0.349 RESID 15 (E): -1.675 0.454 ----- -0.879 1.130 -0.068 RESID 16 (T): -5.284 0.092 ----- -1.166 -0.451 0.374 RESID 17 (T): -6.584 0.301 ----- -0.504 2.172 -0.183 RESID 18 (T): -2.690 0.026 ----- 0.866 -0.088 -0.287 RESID 19 (K): 2.870 0.141 ----- 0.161 -1.321 -0.364 RESID 20 (A): -3.352 0.125 ----- -0.736 1.931 0.388 RESID 21 (V): -3.448 0.109 ----- -0.965 0.161 0.004 RESID 22 (D): 0.976 -0.162 ----- -0.535 -0.068 -0.279 RESID 23 (A): -2.309 0.040 ----- -0.324 -1.190 -0.324 RESID 24 (E): 0.172 -0.009 ----- 0.375 0.242 -0.199 RESID 25 (T): 2.101 -0.335 ----- 0.730 -0.826 0.489 RESID 26 (A): 0.736 -0.243 ----- 0.242 0.148 -0.159 RESID 27 (E): -0.217 -1.380 ----- -0.007 -0.307 -0.066 RESID 28 (K): -2.368 -0.327 ----- 1.046 -0.203 -0.136 RESID 29 (A): -0.449 0.055 ----- -0.039 -0.505 -0.116 RESID 30 (F): 1.903 0.440 ----- -3.360 -0.936 0.177 RESID 31 (K): 4.393 -0.118 ----- 0.364 -0.219 1.205 RESID 32 (Q): 1.824 -0.176 ----- 0.654 -1.153 -0.101 RESID 33 (Y): -1.037 -0.094 ----- 1.161 -0.522 0.018 RESID 34 (A): 2.035 -0.038 ----- 0.310 -0.689 0.972 RESID 35 (N): 1.835 -0.057 ----- 1.362 0.663 0.293 RESID 36 (D): 2.432 -0.313 ----- 2.082 -1.087 0.844 RESID 37 (N): -1.545 -0.195 ----- 1.262 0.873 -0.294 RESID 38 (G): -0.860 ----- ----- 0.294 ----- 0.104 RESID 39 (V): -0.373 -0.162 ----- 1.228 -0.536 0.262 RESID 40 (D): 3.691 0.069 ----- -1.140 -0.600 0.361 RESID 41 (G): -4.028 ----- ----- -0.294 ----- -0.398 RESID 42 (V): -1.617 -0.038 ----- 0.575 0.198 -0.157 RESID 43 (W): 6.594 0.020 ----- 1.703 -0.641 0.958 RESID 44 (T): -4.676 0.193 ----- -1.030 3.177 0.825 RESID 45 (Y): -7.172 -0.180 ----- 2.163 0.759 0.341 RESID 46 (D): 3.691 0.169 ----- 0.479 -0.911 -0.309 RESID 47 (D): 0.728 -0.666 ----- 1.592 1.764 0.220 RESID 48 (A): -2.858 -0.405 ----- 1.226 -2.039 0.265 RESID 49 (T): -7.775 -0.092 ----- -0.756 0.612 -0.827 RESID 50 (K): 5.475 -0.122 ----- -0.959 -0.833 -0.246 RESID 51 (T): -4.454 0.797 ----- -0.481 2.075 -0.278 RESID 52 (F): 1.689 0.549 ----- 0.416 3.134 1.488 RESID 53 (T): -3.490 0.166 ----- -0.312 0.619 0.054 RESID 54 (V): -4.306 0.006 ----- -2.614 -1.149 -0.854 RESID 55 (T): 0.255 0.243 ----- -0.569 0.930 0.249 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 53 Average Difference: 0.554 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 58 Average Difference: 0.006 +/- 0.340 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: 1.103 ppm Count: 54 Average Difference: -0.086 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 50 Average Difference: -0.122 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 54 Average Difference: -0.151 +/- 0.497 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.448 0.602 RESID 2 (Q): CA 55.600 55.600 55.217 0.383 RESID 2 (Q): CB 30.700 30.700 31.211 -0.511 RESID 2 (Q): H 8.410 8.410 8.108 0.302 RESID 3 (Y): N 124.000 124.000 122.911 1.089 RESID 3 (Y): HA 5.360 5.360 4.920 0.440 RESID 3 (Y): CA 57.100 57.100 57.055 0.045 RESID 3 (Y): CB 43.600 43.600 41.359 2.241 RESID 3 (Y): H 9.070 9.070 9.086 -0.016 RESID 4 (K): N 122.500 122.500 121.884 0.616 RESID 4 (K): HA 5.220 5.220 5.069 0.151 RESID 4 (K): CA 55.000 55.000 54.776 0.224 RESID 4 (K): CB 36.000 36.000 36.608 -0.608 RESID 4 (K): H 9.100 9.100 8.679 0.421 RESID 5 (L): N 126.400 126.400 127.793 -1.393 RESID 5 (L): HA 4.970 4.970 4.278 0.692 RESID 5 (L): CA 52.800 52.800 53.166 -0.366 RESID 5 (L): CB 42.600 42.600 42.517 0.083 RESID 5 (L): H 8.620 8.620 8.892 -0.272 RESID 6 (V): N 127.000 127.000 128.562 -1.562 RESID 6 (V): HA 4.160 4.160 4.069 0.091 RESID 6 (V): CA 62.300 62.300 62.077 0.223 RESID 6 (V): CB 32.700 32.700 31.532 1.168 RESID 6 (V): H 9.190 9.190 7.723 1.467 RESID 7 (I): N 125.400 125.400 128.948 -3.548 RESID 7 (I): HA 4.090 4.090 4.272 -0.182 RESID 7 (I): CA 60.700 60.700 60.704 -0.004 RESID 7 (I): CB 39.000 39.000 38.709 0.291 RESID 7 (I): H 8.800 8.800 7.796 1.004 RESID 8 (N): N 128.900 128.900 126.737 2.163 RESID 8 (N): HA 5.280 5.280 5.028 0.252 RESID 8 (N): CA 50.800 50.800 52.346 -1.546 RESID 8 (N): CB 38.100 38.100 39.074 -0.974 RESID 8 (N): H 8.990 8.990 8.856 0.134 RESID 9 (G): N 110.200 110.200 108.055 2.145 RESID 9 (G): CA 44.700 44.700 44.252 0.448 RESID 9 (G): H 7.920 7.920 8.345 -0.425 RESID 10 (K): N 120.700 120.700 121.799 -1.099 RESID 10 (K): HA 4.060 4.060 4.006 0.054 RESID 10 (K): CA 59.200 59.200 58.646 0.554 RESID 10 (K): CB 32.900 32.900 32.482 0.418 RESID 10 (K): H 9.520 9.520 8.706 0.814 RESID 11 (T): N 108.900 108.900 107.870 1.030 RESID 11 (T): HA 4.360 4.360 4.332 0.028 RESID 11 (T): CA 62.000 62.000 62.266 -0.266 RESID 11 (T): CB 69.800 69.800 69.330 0.470 RESID 11 (T): H 8.790 8.790 7.459 1.331 RESID 12 (L): N 125.700 125.700 124.247 1.453 RESID 12 (L): HA 4.440 4.440 4.512 -0.072 RESID 12 (L): CA 55.000 55.000 54.156 0.844 RESID 12 (L): CB 43.300 43.300 43.237 0.063 RESID 12 (L): H 7.580 7.580 7.816 -0.236 RESID 13 (K): N 123.500 123.500 125.140 -1.640 RESID 13 (K): HA 5.120 5.120 4.830 0.290 RESID 13 (K): CA 53.900 53.900 55.363 -1.463 RESID 13 (K): CB 34.800 34.800 34.935 -0.135 RESID 13 (K): H 8.140 8.140 8.526 -0.386 RESID 14 (G): N 109.100 109.100 111.870 -2.770 RESID 14 (G): CA 45.200 45.200 45.537 -0.337 RESID 14 (G): H 8.340 8.340 8.573 -0.233 RESID 15 (E): N 118.200 118.200 118.736 -0.536 RESID 15 (E): HA 5.600 5.600 5.345 0.255 RESID 15 (E): CA 54.500 54.500 55.585 -1.085 RESID 15 (E): CB 33.800 33.800 33.141 0.659 RESID 15 (E): H 8.390 8.390 8.502 -0.112 RESID 16 (T): N 115.600 115.600 113.177 2.423 RESID 16 (T): HA 4.730 4.730 4.564 0.166 RESID 16 (T): CA 60.600 60.600 61.695 -1.095 RESID 16 (T): CB 69.500 69.500 70.154 -0.654 RESID 16 (T): H 8.820 8.820 8.104 0.716 RESID 17 (T): N 111.800 111.800 113.705 -1.905 RESID 17 (T): HA 5.790 5.790 5.346 0.444 RESID 17 (T): CA 59.800 59.800 61.112 -1.312 RESID 17 (T): CB 73.100 73.100 72.058 1.042 RESID 17 (T): H 8.140 8.140 8.356 -0.216 RESID 18 (T): N 115.100 115.100 115.273 -0.173 RESID 18 (T): HA 4.640 4.640 4.630 0.010 RESID 18 (T): CA 61.900 61.900 61.243 0.657 RESID 18 (T): CB 70.000 70.000 71.213 -1.213 RESID 18 (T): H 8.930 8.930 8.977 -0.047 RESID 19 (K): N 124.300 124.300 126.481 -2.181 RESID 19 (K): HA 5.330 5.330 4.836 0.494 RESID 19 (K): CA 55.000 55.000 55.658 -0.658 RESID 19 (K): CB 33.800 33.800 33.588 0.212 RESID 19 (K): H 7.950 7.950 8.422 -0.472 RESID 20 (A): N 124.600 124.600 126.943 -2.343 RESID 20 (A): HA 4.780 4.780 4.744 0.036 RESID 20 (A): CA 50.900 50.900 51.460 -0.560 RESID 20 (A): CB 23.800 23.800 21.845 1.955 RESID 20 (A): H 9.110 9.110 8.346 0.764 RESID 21 (V): N 115.300 115.300 117.609 -2.309 RESID 21 (V): HA 4.110 4.110 3.802 0.308 RESID 21 (V): CA 63.300 63.300 64.516 -1.216 RESID 21 (V): CB 32.200 32.200 31.887 0.313 RESID 21 (V): H 8.480 8.480 8.631 -0.151 RESID 22 (D): N 115.200 115.200 114.439 0.761 RESID 22 (D): HA 4.710 4.710 5.014 -0.304 RESID 22 (D): CA 52.400 52.400 52.540 -0.140 RESID 22 (D): CB 42.200 42.200 42.278 -0.078 RESID 22 (D): H 7.310 7.310 7.674 -0.364 RESID 23 (A): N 121.000 121.000 120.849 0.151 RESID 23 (A): HA 3.340 3.340 3.627 -0.287 RESID 23 (A): CA 54.900 54.900 54.435 0.465 RESID 23 (A): CB 17.500 17.500 18.433 -0.933 RESID 23 (A): H 8.370 8.370 8.738 -0.368 RESID 24 (E): N 118.900 118.900 118.566 0.334 RESID 24 (E): HA 3.860 3.860 3.805 0.055 RESID 24 (E): CA 59.700 59.700 59.460 0.240 RESID 24 (E): CB 29.100 29.100 28.770 0.330 RESID 24 (E): H 8.410 8.410 8.391 0.019 RESID 25 (T): N 117.400 117.400 112.465 4.935 RESID 25 (T): HA 3.670 3.670 4.173 -0.503 RESID 25 (T): CA 66.800 66.800 64.249 2.552 RESID 25 (T): CB 68.000 68.000 68.865 -0.865 RESID 25 (T): H 8.380 8.380 8.282 0.098 RESID 26 (A): N 125.100 125.100 125.038 0.062 RESID 26 (A): HA 3.190 3.190 3.647 -0.457 RESID 26 (A): CA 55.000 55.000 54.811 0.189 RESID 26 (A): CB 17.300 17.300 17.378 -0.078 RESID 26 (A): H 7.220 7.220 7.170 0.050 RESID 27 (E): N 117.400 117.400 118.205 -0.805 RESID 27 (E): HA 2.590 2.590 3.928 -1.338 RESID 27 (E): CA 59.700 59.700 59.753 -0.053 RESID 27 (E): CB 29.200 29.200 29.453 -0.253 RESID 27 (E): H 8.370 8.370 8.352 0.018 RESID 28 (K): N 116.300 116.300 118.153 -1.853 RESID 28 (K): HA 3.670 3.670 3.945 -0.275 RESID 28 (K): CA 59.600 59.600 59.050 0.549 RESID 28 (K): CB 32.200 32.200 32.056 0.144 RESID 28 (K): H 7.170 7.170 7.687 -0.517 RESID 29 (A): N 122.000 122.000 122.070 -0.070 RESID 29 (A): HA 4.090 4.090 4.162 -0.072 RESID 29 (A): CA 54.700 54.700 54.662 0.038 RESID 29 (A): CB 17.500 17.500 18.088 -0.588 RESID 29 (A): H 7.200 7.200 7.485 -0.285 RESID 30 (F): N 119.600 119.600 118.077 1.523 RESID 30 (F): HA 4.780 4.780 4.286 0.494 RESID 30 (F): CA 56.600 56.600 59.989 -3.389 RESID 30 (F): CB 37.400 37.400 38.260 -0.860 RESID 30 (F): H 8.610 8.610 7.896 0.714 RESID 31 (K): N 122.800 122.800 118.292 4.508 RESID 31 (K): HA 4.090 4.090 4.088 0.002 RESID 31 (K): CA 59.700 59.700 59.933 -0.233 RESID 31 (K): CB 31.600 31.600 31.426 0.174 RESID 31 (K): H 9.030 9.030 8.743 0.287 RESID 32 (Q): N 119.600 119.600 118.701 0.899 RESID 32 (Q): HA 4.030 4.030 4.126 -0.096 RESID 32 (Q): CA 58.700 58.700 59.001 -0.301 RESID 32 (Q): CB 28.100 28.100 28.762 -0.662 RESID 32 (Q): H 7.510 7.510 7.726 -0.216 RESID 33 (Y): N 120.400 120.400 121.440 -1.040 RESID 33 (Y): HA 4.250 4.250 4.054 0.196 RESID 33 (Y): CA 61.800 61.800 61.744 0.056 RESID 33 (Y): CB 38.700 38.700 38.314 0.386 RESID 33 (Y): H 8.080 8.080 7.754 0.326 RESID 34 (A): N 122.300 122.300 120.404 1.896 RESID 34 (A): HA 3.780 3.780 3.811 -0.031 RESID 34 (A): CA 56.100 56.100 55.472 0.627 RESID 34 (A): CB 17.700 17.700 18.276 -0.576 RESID 34 (A): H 9.210 9.210 8.505 0.705 RESID 35 (N): N 117.700 117.700 117.009 0.691 RESID 35 (N): HA 4.460 4.460 4.474 -0.014 RESID 35 (N): CA 57.000 57.000 56.124 0.876 RESID 35 (N): CB 39.000 39.000 38.010 0.991 RESID 35 (N): H 8.390 8.390 8.140 0.250 RESID 36 (D): N 121.100 121.100 119.645 1.455 RESID 36 (D): HA 4.360 4.360 4.451 -0.091 RESID 36 (D): CA 56.700 56.700 56.411 0.289 RESID 36 (D): CB 40.000 40.000 40.652 -0.652 RESID 36 (D): H 8.830 8.830 8.578 0.252 RESID 37 (N): N 115.200 115.200 114.824 0.376 RESID 37 (N): HA 4.610 4.610 4.602 0.008 RESID 37 (N): CA 53.700 53.700 53.562 0.139 RESID 37 (N): CB 40.000 40.000 39.691 0.309 RESID 37 (N): H 7.390 7.390 7.900 -0.510 RESID 38 (G): N 108.200 108.200 107.217 0.983 RESID 38 (G): CA 46.400 46.400 45.307 1.093 RESID 38 (G): H 7.800 7.800 8.081 -0.281 RESID 39 (V): N 120.800 120.800 122.373 -1.573 RESID 39 (V): HA 4.140 4.140 4.516 -0.376 RESID 39 (V): CA 61.700 61.700 62.012 -0.312 RESID 39 (V): CB 33.300 33.300 32.398 0.902 RESID 39 (V): H 8.120 8.120 7.929 0.191 RESID 40 (D): N 128.000 128.000 126.391 1.609 RESID 40 (D): HA 4.890 4.890 4.916 -0.026 RESID 40 (D): CA 52.800 52.800 53.697 -0.897 RESID 40 (D): CB 43.100 43.100 43.908 -0.808 RESID 40 (D): H 8.770 8.770 8.022 0.748 RESID 41 (G): N 107.100 107.100 111.100 -4.000 RESID 41 (G): CA 45.400 45.400 45.531 -0.131 RESID 41 (G): H 7.910 7.910 8.292 -0.382 RESID 42 (V): N 120.300 120.300 119.196 1.104 RESID 42 (V): HA 4.380 4.380 4.703 -0.323 RESID 42 (V): CA 62.100 62.100 62.048 0.052 RESID 42 (V): CB 33.400 33.400 32.806 0.594 RESID 42 (V): H 8.250 8.250 8.122 0.128 RESID 43 (W): N 130.700 130.700 125.912 4.788 RESID 43 (W): HA 5.360 5.360 5.839 -0.479 RESID 43 (W): CA 57.600 57.600 55.846 1.754 RESID 43 (W): CB 30.200 30.200 32.306 -2.107 RESID 43 (W): H 9.360 9.360 8.561 0.799 RESID 44 (T): N 114.500 114.500 113.863 0.637 RESID 44 (T): HA 4.830 4.830 4.723 0.107 RESID 44 (T): CA 60.300 60.300 61.503 -1.203 RESID 44 (T): CB 72.100 72.100 71.529 0.571 RESID 44 (T): H 9.400 9.400 8.682 0.718 RESID 45 (Y): N 120.100 120.100 125.465 -5.365 RESID 45 (Y): HA 4.970 4.970 4.263 0.707 RESID 45 (Y): CA 57.000 57.000 56.466 0.534 RESID 45 (Y): CB 41.600 41.600 40.647 0.953 RESID 45 (Y): H 8.580 8.580 8.637 -0.057 RESID 46 (D): N 128.300 128.300 127.838 0.462 RESID 46 (D): HA 4.580 4.580 4.454 0.126 RESID 46 (D): CA 51.900 51.900 52.094 -0.194 RESID 46 (D): CB 43.100 43.100 42.808 0.292 RESID 46 (D): H 7.580 7.580 7.790 -0.210 RESID 47 (D): N 124.800 124.800 123.631 1.169 RESID 47 (D): HA 4.110 4.110 4.475 -0.365 RESID 47 (D): CA 56.500 56.500 55.301 1.199 RESID 47 (D): CB 42.100 42.100 40.415 1.685 RESID 47 (D): H 8.590 8.590 8.315 0.275 RESID 48 (A): N 119.700 119.700 122.881 -3.181 RESID 48 (A): HA 4.090 4.090 4.241 -0.151 RESID 48 (A): CA 55.000 55.000 54.667 0.333 RESID 48 (A): CB 18.300 18.300 19.145 -0.845 RESID 48 (A): H 8.340 8.340 7.982 0.358 RESID 49 (T): N 103.200 103.200 112.248 -9.048 RESID 49 (T): HA 4.390 4.390 4.434 -0.044 RESID 49 (T): CA 60.200 60.200 60.626 -0.426 RESID 49 (T): CB 70.000 70.000 69.571 0.429 RESID 49 (T): H 7.000 7.000 7.764 -0.764 RESID 50 (K): N 123.100 123.100 118.096 5.004 RESID 50 (K): HA 4.190 4.190 4.214 -0.024 RESID 50 (K): CA 56.600 56.600 57.643 -1.043 RESID 50 (K): CB 28.600 28.600 29.273 -0.673 RESID 50 (K): H 7.860 7.860 7.960 -0.100 RESID 51 (T): N 111.200 111.200 114.039 -2.839 RESID 51 (T): HA 5.490 5.490 4.626 0.864 RESID 51 (T): CA 62.300 62.300 62.814 -0.514 RESID 51 (T): CB 72.100 72.100 69.967 2.133 RESID 51 (T): H 7.390 7.390 7.273 0.117 RESID 52 (F): N 131.000 131.000 125.886 5.114 RESID 52 (F): HA 5.630 5.630 5.486 0.144 RESID 52 (F): CA 57.300 57.300 55.886 1.414 RESID 52 (F): CB 42.600 42.600 42.872 -0.272 RESID 52 (F): H 10.390 10.390 8.287 2.103 RESID 53 (T): N 117.400 117.400 116.703 0.697 RESID 53 (T): HA 5.270 5.270 4.983 0.287 RESID 53 (T): CA 61.200 61.200 61.594 -0.394 RESID 53 (T): CB 71.000 71.000 71.421 -0.422 RESID 53 (T): H 9.180 9.180 8.466 0.714 RESID 54 (V): N 123.000 123.000 126.824 -3.824 RESID 54 (V): HA 4.460 4.460 4.482 -0.022 RESID 54 (V): CA 58.100 58.100 60.372 -2.272 RESID 54 (V): CB 32.300 32.300 34.126 -1.826 RESID 54 (V): H 8.280 8.280 8.591 -0.311 RESID 55 (T): N 123.900 123.900 121.434 2.466 RESID 55 (T): HA 4.700 4.700 4.733 -0.033 RESID 55 (T): CA 61.200 61.200 59.444 1.756 RESID 55 (T): CB 70.700 70.700 71.011 -0.311 RESID 55 (T): H 8.320 8.320 7.945 0.375 N HA C CA CB H RESID 3 (Y): 1.089 0.440 ----- 0.045 2.241 -0.016 RESID 4 (K): 0.616 0.151 ----- 0.224 -0.608 0.421 RESID 5 (L): -1.393 0.692 ----- -0.366 0.083 -0.272 RESID 6 (V): -1.562 0.091 ----- 0.223 1.168 1.467 RESID 7 (I): -3.548 -0.182 ----- -0.004 0.291 1.004 RESID 8 (N): 2.163 0.252 ----- -1.546 -0.974 0.134 RESID 9 (G): 2.145 ----- ----- 0.448 ----- -0.425 RESID 10 (K): -1.099 0.054 ----- 0.554 0.418 0.814 RESID 11 (T): 1.030 0.028 ----- -0.266 0.470 1.331 RESID 12 (L): 1.453 -0.072 ----- 0.844 0.063 -0.236 RESID 13 (K): -1.640 0.290 ----- -1.463 -0.135 -0.386 RESID 14 (G): -2.770 ----- ----- -0.337 ----- -0.233 RESID 15 (E): -0.536 0.255 ----- -1.085 0.659 -0.112 RESID 16 (T): 2.423 0.166 ----- -1.095 -0.654 0.716 RESID 17 (T): -1.905 0.444 ----- -1.312 1.042 -0.216 RESID 18 (T): -0.173 0.010 ----- 0.657 -1.213 -0.047 RESID 19 (K): -2.181 0.494 ----- -0.658 0.212 -0.472 RESID 20 (A): -2.343 0.036 ----- -0.560 1.955 0.764 RESID 21 (V): -2.309 0.308 ----- -1.216 0.313 -0.151 RESID 22 (D): 0.761 -0.304 ----- -0.140 -0.078 -0.364 RESID 23 (A): 0.151 -0.287 ----- 0.465 -0.933 -0.368 RESID 24 (E): 0.334 0.055 ----- 0.240 0.330 0.019 RESID 25 (T): 4.935 -0.503 ----- 2.552 -0.865 0.098 RESID 26 (A): 0.062 -0.457 ----- 0.189 -0.078 0.050 RESID 27 (E): -0.805 -1.338 ----- -0.053 -0.253 0.018 RESID 28 (K): -1.853 -0.275 ----- 0.549 0.144 -0.517 RESID 29 (A): -0.070 -0.072 ----- 0.038 -0.588 -0.285 RESID 30 (F): 1.523 0.494 ----- -3.389 -0.860 0.714 RESID 31 (K): 4.508 0.002 ----- -0.233 0.174 0.287 RESID 32 (Q): 0.899 -0.096 ----- -0.301 -0.662 -0.216 RESID 33 (Y): -1.040 0.196 ----- 0.056 0.386 0.326 RESID 34 (A): 1.896 -0.031 ----- 0.627 -0.576 0.705 RESID 35 (N): 0.691 -0.014 ----- 0.876 0.991 0.250 RESID 36 (D): 1.455 -0.091 ----- 0.289 -0.652 0.252 RESID 37 (N): 0.376 0.008 ----- 0.139 0.309 -0.510 RESID 38 (G): 0.983 ----- ----- 1.093 ----- -0.281 RESID 39 (V): -1.573 -0.376 ----- -0.312 0.902 0.191 RESID 40 (D): 1.609 -0.026 ----- -0.897 -0.808 0.748 RESID 41 (G): -4.000 ----- ----- -0.131 ----- -0.382 RESID 42 (V): 1.104 -0.323 ----- 0.052 0.594 0.128 RESID 43 (W): 4.788 -0.479 ----- 1.754 -2.107 0.799 RESID 44 (T): 0.637 0.107 ----- -1.203 0.571 0.718 RESID 45 (Y): -5.365 0.707 ----- 0.534 0.953 -0.057 RESID 46 (D): 0.462 0.126 ----- -0.194 0.292 -0.210 RESID 47 (D): 1.169 -0.365 ----- 1.199 1.685 0.275 RESID 48 (A): -3.181 -0.151 ----- 0.333 -0.845 0.358 RESID 49 (T): -9.048 -0.044 ----- -0.426 0.429 -0.764 RESID 50 (K): 5.004 -0.024 ----- -1.043 -0.673 -0.100 RESID 51 (T): -2.839 0.864 ----- -0.514 2.133 0.117 RESID 52 (F): 5.114 0.144 ----- 1.414 -0.272 2.103 RESID 53 (T): 0.697 0.287 ----- -0.394 -0.422 0.714 RESID 54 (V): -3.824 -0.022 ----- -2.272 -1.826 -0.311 RESID 55 (T): 2.466 -0.033 ----- 1.756 -0.311 0.375 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 53 Average Difference: 0.047 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 58 Average Difference: -0.036 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 54 Average Difference: 0.072 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 50 Average Difference: -0.038 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 54 Average Difference: -0.172 +/- 0.558 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.254 0.796 RESID 2 (Q): CA 55.600 55.600 56.348 -0.748 RESID 2 (Q): CB 30.700 30.700 28.604 2.096 RESID 2 (Q): H 8.410 8.410 8.596 -0.186 RESID 3 (Y): N 124.000 124.000 123.088 0.912 RESID 3 (Y): HA 5.360 5.360 4.827 0.533 RESID 3 (Y): CA 57.100 57.100 57.057 0.043 RESID 3 (Y): CB 43.600 43.600 42.460 1.140 RESID 3 (Y): H 9.070 9.070 9.067 0.003 RESID 4 (K): N 122.500 122.500 122.607 -0.107 RESID 4 (K): HA 5.220 5.220 4.659 0.561 RESID 4 (K): CA 55.000 55.000 54.801 0.199 RESID 4 (K): CB 36.000 36.000 35.672 0.328 RESID 4 (K): H 9.100 9.100 8.623 0.477 RESID 5 (L): N 126.400 126.400 127.977 -1.577 RESID 5 (L): HA 4.970 4.970 4.995 -0.025 RESID 5 (L): CA 52.800 52.800 53.349 -0.549 RESID 5 (L): CB 42.600 42.600 43.684 -1.084 RESID 5 (L): H 8.620 8.620 8.023 0.597 RESID 6 (V): N 127.000 127.000 128.818 -1.818 RESID 6 (V): HA 4.160 4.160 4.191 -0.031 RESID 6 (V): CA 62.300 62.300 62.209 0.091 RESID 6 (V): CB 32.700 32.700 32.686 0.014 RESID 6 (V): H 9.190 9.190 9.207 -0.017 RESID 7 (I): N 125.400 125.400 128.241 -2.841 RESID 7 (I): HA 4.090 4.090 4.355 -0.265 RESID 7 (I): CA 60.700 60.700 60.671 0.029 RESID 7 (I): CB 39.000 39.000 37.699 1.301 RESID 7 (I): H 8.800 8.800 7.854 0.946 RESID 8 (N): N 128.900 128.900 126.700 2.200 RESID 8 (N): HA 5.280 5.280 4.877 0.403 RESID 8 (N): CA 50.800 50.800 52.181 -1.381 RESID 8 (N): CB 38.100 38.100 38.744 -0.644 RESID 8 (N): H 8.990 8.990 7.985 1.005 RESID 9 (G): N 110.200 110.200 108.025 2.175 RESID 9 (G): CA 44.700 44.700 44.867 -0.167 RESID 9 (G): H 7.920 7.920 7.573 0.347 RESID 10 (K): N 120.700 120.700 119.285 1.415 RESID 10 (K): HA 4.060 4.060 4.204 -0.144 RESID 10 (K): CA 59.200 59.200 59.228 -0.028 RESID 10 (K): CB 32.900 32.900 32.905 -0.005 RESID 10 (K): H 9.520 9.520 8.395 1.125 RESID 11 (T): N 108.900 108.900 110.002 -1.102 RESID 11 (T): HA 4.360 4.360 4.319 0.041 RESID 11 (T): CA 62.000 62.000 61.904 0.096 RESID 11 (T): CB 69.800 69.800 69.463 0.338 RESID 11 (T): H 8.790 8.790 8.061 0.729 RESID 12 (L): N 125.700 125.700 124.986 0.714 RESID 12 (L): HA 4.440 4.440 4.291 0.149 RESID 12 (L): CA 55.000 55.000 55.094 -0.094 RESID 12 (L): CB 43.300 43.300 42.081 1.218 RESID 12 (L): H 7.580 7.580 7.957 -0.377 RESID 13 (K): N 123.500 123.500 124.030 -0.530 RESID 13 (K): HA 5.120 5.120 5.076 0.044 RESID 13 (K): CA 53.900 53.900 54.965 -1.065 RESID 13 (K): CB 34.800 34.800 35.608 -0.808 RESID 13 (K): H 8.140 8.140 8.205 -0.065 RESID 14 (G): N 109.100 109.100 109.888 -0.788 RESID 14 (G): CA 45.200 45.200 46.070 -0.870 RESID 14 (G): H 8.340 8.340 8.266 0.074 RESID 15 (E): N 118.200 118.200 119.967 -1.767 RESID 15 (E): HA 5.600 5.600 5.046 0.554 RESID 15 (E): CA 54.500 54.500 55.777 -1.277 RESID 15 (E): CB 33.800 33.800 32.773 1.027 RESID 15 (E): H 8.390 8.390 8.463 -0.073 RESID 16 (T): N 115.600 115.600 121.212 -5.612 RESID 16 (T): HA 4.730 4.730 4.601 0.129 RESID 16 (T): CA 60.600 60.600 60.911 -0.311 RESID 16 (T): CB 69.500 69.500 68.356 1.145 RESID 16 (T): H 8.820 8.820 8.470 0.350 RESID 17 (T): N 111.800 111.800 119.958 -8.158 RESID 17 (T): HA 5.790 5.790 5.115 0.675 RESID 17 (T): CA 59.800 59.800 60.573 -0.773 RESID 17 (T): CB 73.100 73.100 70.562 2.538 RESID 17 (T): H 8.140 8.140 8.563 -0.423 RESID 18 (T): N 115.100 115.100 116.983 -1.883 RESID 18 (T): HA 4.640 4.640 4.681 -0.041 RESID 18 (T): CA 61.900 61.900 61.051 0.849 RESID 18 (T): CB 70.000 70.000 69.987 0.013 RESID 18 (T): H 8.930 8.930 9.133 -0.203 RESID 19 (K): N 124.300 124.300 119.057 5.243 RESID 19 (K): HA 5.330 5.330 4.985 0.345 RESID 19 (K): CA 55.000 55.000 55.377 -0.377 RESID 19 (K): CB 33.800 33.800 34.529 -0.729 RESID 19 (K): H 7.950 7.950 8.378 -0.428 RESID 20 (A): N 124.600 124.600 124.002 0.598 RESID 20 (A): HA 4.780 4.780 4.546 0.234 RESID 20 (A): CA 50.900 50.900 51.551 -0.651 RESID 20 (A): CB 23.800 23.800 21.700 2.100 RESID 20 (A): H 9.110 9.110 8.148 0.962 RESID 21 (V): N 115.300 115.300 117.336 -2.036 RESID 21 (V): HA 4.110 4.110 3.938 0.172 RESID 21 (V): CA 63.300 63.300 64.570 -1.270 RESID 21 (V): CB 32.200 32.200 31.869 0.331 RESID 21 (V): H 8.480 8.480 8.530 -0.050 RESID 22 (D): N 115.200 115.200 113.852 1.348 RESID 22 (D): HA 4.710 4.710 4.812 -0.102 RESID 22 (D): CA 52.400 52.400 52.755 -0.355 RESID 22 (D): CB 42.200 42.200 42.150 0.050 RESID 22 (D): H 7.310 7.310 7.478 -0.168 RESID 23 (A): N 121.000 121.000 122.032 -1.032 RESID 23 (A): HA 3.340 3.340 3.624 -0.284 RESID 23 (A): CA 54.900 54.900 54.922 -0.022 RESID 23 (A): CB 17.500 17.500 18.669 -1.169 RESID 23 (A): H 8.370 8.370 8.756 -0.386 RESID 24 (E): N 118.900 118.900 119.172 -0.272 RESID 24 (E): HA 3.860 3.860 3.919 -0.059 RESID 24 (E): CA 59.700 59.700 59.681 0.019 RESID 24 (E): CB 29.100 29.100 29.020 0.080 RESID 24 (E): H 8.410 8.410 8.526 -0.116 RESID 25 (T): N 117.400 117.400 113.585 3.815 RESID 25 (T): HA 3.670 3.670 4.164 -0.494 RESID 25 (T): CA 66.800 66.800 64.161 2.639 RESID 25 (T): CB 68.000 68.000 68.847 -0.847 RESID 25 (T): H 8.380 8.380 7.853 0.527 RESID 26 (A): N 125.100 125.100 124.494 0.606 RESID 26 (A): HA 3.190 3.190 3.592 -0.402 RESID 26 (A): CA 55.000 55.000 54.980 0.020 RESID 26 (A): CB 17.300 17.300 17.745 -0.445 RESID 26 (A): H 7.220 7.220 8.037 -0.817 RESID 27 (E): N 117.400 117.400 118.576 -1.176 RESID 27 (E): HA 2.590 2.590 3.924 -1.334 RESID 27 (E): CA 59.700 59.700 59.790 -0.090 RESID 27 (E): CB 29.200 29.200 29.420 -0.220 RESID 27 (E): H 8.370 8.370 8.254 0.116 RESID 28 (K): N 116.300 116.300 118.974 -2.674 RESID 28 (K): HA 3.670 3.670 3.874 -0.204 RESID 28 (K): CA 59.600 59.600 59.087 0.513 RESID 28 (K): CB 32.200 32.200 32.222 -0.022 RESID 28 (K): H 7.170 7.170 7.727 -0.557 RESID 29 (A): N 122.000 122.000 120.413 1.587 RESID 29 (A): HA 4.090 4.090 4.047 0.043 RESID 29 (A): CA 54.700 54.700 54.238 0.462 RESID 29 (A): CB 17.500 17.500 17.918 -0.417 RESID 29 (A): H 7.200 7.200 7.046 0.154 RESID 30 (F): N 119.600 119.600 118.143 1.457 RESID 30 (F): HA 4.780 4.780 4.390 0.390 RESID 30 (F): CA 56.600 56.600 60.149 -3.549 RESID 30 (F): CB 37.400 37.400 38.797 -1.397 RESID 30 (F): H 8.610 8.610 7.607 1.003 RESID 31 (K): N 122.800 122.800 120.107 2.693 RESID 31 (K): HA 4.090 4.090 3.931 0.159 RESID 31 (K): CA 59.700 59.700 59.228 0.472 RESID 31 (K): CB 31.600 31.600 31.791 -0.191 RESID 31 (K): H 9.030 9.030 8.439 0.591 RESID 32 (Q): N 119.600 119.600 116.703 2.897 RESID 32 (Q): HA 4.030 4.030 4.263 -0.233 RESID 32 (Q): CA 58.700 58.700 57.525 1.175 RESID 32 (Q): CB 28.100 28.100 28.790 -0.690 RESID 32 (Q): H 7.510 7.510 7.640 -0.130 RESID 33 (Y): N 120.400 120.400 120.763 -0.363 RESID 33 (Y): HA 4.250 4.250 4.417 -0.167 RESID 33 (Y): CA 61.800 61.800 60.554 1.246 RESID 33 (Y): CB 38.700 38.700 39.427 -0.727 RESID 33 (Y): H 8.080 8.080 8.249 -0.169 RESID 34 (A): N 122.300 122.300 121.506 0.794 RESID 34 (A): HA 3.780 3.780 3.832 -0.052 RESID 34 (A): CA 56.100 56.100 55.692 0.408 RESID 34 (A): CB 17.700 17.700 18.144 -0.444 RESID 34 (A): H 9.210 9.210 8.301 0.909 RESID 35 (N): N 117.700 117.700 115.194 2.506 RESID 35 (N): HA 4.460 4.460 4.529 -0.069 RESID 35 (N): CA 57.000 57.000 55.803 1.197 RESID 35 (N): CB 39.000 39.000 38.268 0.732 RESID 35 (N): H 8.390 8.390 8.241 0.149 RESID 36 (D): N 121.100 121.100 118.328 2.772 RESID 36 (D): HA 4.360 4.360 4.595 -0.235 RESID 36 (D): CA 56.700 56.700 55.651 1.049 RESID 36 (D): CB 40.000 40.000 41.421 -1.421 RESID 36 (D): H 8.830 8.830 7.970 0.860 RESID 37 (N): N 115.200 115.200 115.644 -0.444 RESID 37 (N): HA 4.610 4.610 4.617 -0.007 RESID 37 (N): CA 53.700 53.700 53.774 -0.074 RESID 37 (N): CB 40.000 40.000 39.743 0.257 RESID 37 (N): H 7.390 7.390 8.053 -0.663 RESID 38 (G): N 108.200 108.200 108.180 0.020 RESID 38 (G): CA 46.400 46.400 45.254 1.146 RESID 38 (G): H 7.800 7.800 8.055 -0.255 RESID 39 (V): N 120.800 120.800 121.762 -0.962 RESID 39 (V): HA 4.140 4.140 4.073 0.067 RESID 39 (V): CA 61.700 61.700 62.053 -0.353 RESID 39 (V): CB 33.300 33.300 32.505 0.795 RESID 39 (V): H 8.120 8.120 8.139 -0.019 RESID 40 (D): N 128.000 128.000 126.793 1.207 RESID 40 (D): HA 4.890 4.890 5.003 -0.113 RESID 40 (D): CA 52.800 52.800 52.952 -0.152 RESID 40 (D): CB 43.100 43.100 44.316 -1.216 RESID 40 (D): H 8.770 8.770 8.123 0.647 RESID 41 (G): N 107.100 107.100 109.753 -2.653 RESID 41 (G): CA 45.400 45.400 45.623 -0.223 RESID 41 (G): H 7.910 7.910 8.383 -0.473 RESID 42 (V): N 120.300 120.300 123.163 -2.863 RESID 42 (V): HA 4.380 4.380 4.316 0.064 RESID 42 (V): CA 62.100 62.100 62.039 0.061 RESID 42 (V): CB 33.400 33.400 32.889 0.511 RESID 42 (V): H 8.250 8.250 7.903 0.347 RESID 43 (W): N 130.700 130.700 126.539 4.161 RESID 43 (W): HA 5.360 5.360 5.038 0.322 RESID 43 (W): CA 57.600 57.600 56.139 1.460 RESID 43 (W): CB 30.200 30.200 30.847 -0.647 RESID 43 (W): H 9.360 9.360 8.509 0.851 RESID 44 (T): N 114.500 114.500 116.197 -1.697 RESID 44 (T): HA 4.830 4.830 4.899 -0.069 RESID 44 (T): CA 60.300 60.300 60.744 -0.444 RESID 44 (T): CB 72.100 72.100 70.703 1.397 RESID 44 (T): H 9.400 9.400 8.359 1.041 RESID 45 (Y): N 120.100 120.100 118.624 1.476 RESID 45 (Y): HA 4.970 4.970 5.040 -0.070 RESID 45 (Y): CA 57.000 57.000 56.590 0.410 RESID 45 (Y): CB 41.600 41.600 41.170 0.430 RESID 45 (Y): H 8.580 8.580 8.065 0.515 RESID 46 (D): N 128.300 128.300 122.029 6.271 RESID 46 (D): HA 4.580 4.580 4.490 0.090 RESID 46 (D): CA 51.900 51.900 51.681 0.219 RESID 46 (D): CB 43.100 43.100 44.219 -1.119 RESID 46 (D): H 7.580 7.580 7.944 -0.364 RESID 47 (D): N 124.800 124.800 123.692 1.108 RESID 47 (D): HA 4.110 4.110 4.787 -0.677 RESID 47 (D): CA 56.500 56.500 54.877 1.623 RESID 47 (D): CB 42.100 42.100 40.642 1.458 RESID 47 (D): H 8.590 8.590 8.398 0.192 RESID 48 (A): N 119.700 119.700 121.578 -1.878 RESID 48 (A): HA 4.090 4.090 4.487 -0.397 RESID 48 (A): CA 55.000 55.000 53.455 1.545 RESID 48 (A): CB 18.300 18.300 20.129 -1.829 RESID 48 (A): H 8.340 8.340 8.134 0.206 RESID 49 (T): N 103.200 103.200 111.447 -8.247 RESID 49 (T): HA 4.390 4.390 4.325 0.065 RESID 49 (T): CA 60.200 60.200 61.306 -1.106 RESID 49 (T): CB 70.000 70.000 69.083 0.917 RESID 49 (T): H 7.000 7.000 7.866 -0.866 RESID 50 (K): N 123.100 123.100 117.339 5.761 RESID 50 (K): HA 4.190 4.190 4.344 -0.154 RESID 50 (K): CA 56.600 56.600 57.236 -0.636 RESID 50 (K): CB 28.600 28.600 29.153 -0.553 RESID 50 (K): H 7.860 7.860 7.887 -0.027 RESID 51 (T): N 111.200 111.200 115.830 -4.630 RESID 51 (T): HA 5.490 5.490 4.684 0.806 RESID 51 (T): CA 62.300 62.300 62.405 -0.105 RESID 51 (T): CB 72.100 72.100 69.771 2.329 RESID 51 (T): H 7.390 7.390 7.616 -0.226 RESID 52 (F): N 131.000 131.000 128.461 2.539 RESID 52 (F): HA 5.630 5.630 5.097 0.533 RESID 52 (F): CA 57.300 57.300 57.065 0.235 RESID 52 (F): CB 42.600 42.600 41.912 0.688 RESID 52 (F): H 10.390 10.390 8.789 1.601 RESID 53 (T): N 117.400 117.400 119.334 -1.934 RESID 53 (T): HA 5.270 5.270 5.248 0.022 RESID 53 (T): CA 61.200 61.200 61.205 -0.005 RESID 53 (T): CB 71.000 71.000 72.204 -1.204 RESID 53 (T): H 9.180 9.180 8.441 0.739 RESID 54 (V): N 123.000 123.000 124.798 -1.798 RESID 54 (V): HA 4.460 4.460 4.401 0.059 RESID 54 (V): CA 58.100 58.100 60.401 -2.301 RESID 54 (V): CB 32.300 32.300 33.334 -1.034 RESID 54 (V): H 8.280 8.280 8.876 -0.596 RESID 55 (T): N 123.900 123.900 122.001 1.899 RESID 55 (T): HA 4.700 4.700 4.567 0.133 RESID 55 (T): CA 61.200 61.200 60.766 0.434 RESID 55 (T): CB 70.700 70.700 70.130 0.570 RESID 55 (T): H 8.320 8.320 7.988 0.332 N HA C CA CB H RESID 3 (Y): 0.912 0.533 ----- 0.043 1.140 0.003 RESID 4 (K): -0.107 0.561 ----- 0.199 0.328 0.477 RESID 5 (L): -1.577 -0.025 ----- -0.549 -1.084 0.597 RESID 6 (V): -1.818 -0.031 ----- 0.091 0.014 -0.017 RESID 7 (I): -2.841 -0.265 ----- 0.029 1.301 0.946 RESID 8 (N): 2.200 0.403 ----- -1.381 -0.644 1.005 RESID 9 (G): 2.175 ----- ----- -0.167 ----- 0.347 RESID 10 (K): 1.415 -0.144 ----- -0.028 -0.005 1.125 RESID 11 (T): -1.102 0.041 ----- 0.096 0.338 0.729 RESID 12 (L): 0.714 0.149 ----- -0.094 1.218 -0.377 RESID 13 (K): -0.530 0.044 ----- -1.065 -0.808 -0.065 RESID 14 (G): -0.788 ----- ----- -0.870 ----- 0.074 RESID 15 (E): -1.767 0.554 ----- -1.277 1.027 -0.073 RESID 16 (T): -5.612 0.129 ----- -0.311 1.145 0.350 RESID 17 (T): -8.158 0.675 ----- -0.773 2.538 -0.423 RESID 18 (T): -1.883 -0.041 ----- 0.849 0.013 -0.203 RESID 19 (K): 5.243 0.345 ----- -0.377 -0.729 -0.428 RESID 20 (A): 0.598 0.234 ----- -0.651 2.100 0.962 RESID 21 (V): -2.036 0.172 ----- -1.270 0.331 -0.050 RESID 22 (D): 1.348 -0.102 ----- -0.355 0.050 -0.168 RESID 23 (A): -1.032 -0.284 ----- -0.022 -1.169 -0.386 RESID 24 (E): -0.272 -0.059 ----- 0.019 0.080 -0.116 RESID 25 (T): 3.815 -0.494 ----- 2.639 -0.847 0.527 RESID 26 (A): 0.606 -0.402 ----- 0.020 -0.445 -0.817 RESID 27 (E): -1.176 -1.334 ----- -0.090 -0.220 0.116 RESID 28 (K): -2.674 -0.204 ----- 0.513 -0.022 -0.557 RESID 29 (A): 1.587 0.043 ----- 0.462 -0.417 0.154 RESID 30 (F): 1.457 0.390 ----- -3.549 -1.397 1.003 RESID 31 (K): 2.693 0.159 ----- 0.472 -0.191 0.591 RESID 32 (Q): 2.897 -0.233 ----- 1.175 -0.690 -0.130 RESID 33 (Y): -0.363 -0.167 ----- 1.246 -0.727 -0.169 RESID 34 (A): 0.794 -0.052 ----- 0.408 -0.444 0.909 RESID 35 (N): 2.506 -0.069 ----- 1.197 0.732 0.149 RESID 36 (D): 2.772 -0.235 ----- 1.049 -1.421 0.860 RESID 37 (N): -0.444 -0.007 ----- -0.074 0.257 -0.663 RESID 38 (G): 0.020 ----- ----- 1.146 ----- -0.255 RESID 39 (V): -0.962 0.067 ----- -0.353 0.795 -0.019 RESID 40 (D): 1.207 -0.113 ----- -0.152 -1.216 0.647 RESID 41 (G): -2.653 ----- ----- -0.223 ----- -0.473 RESID 42 (V): -2.863 0.064 ----- 0.061 0.511 0.347 RESID 43 (W): 4.161 0.322 ----- 1.460 -0.647 0.851 RESID 44 (T): -1.697 -0.069 ----- -0.444 1.397 1.041 RESID 45 (Y): 1.476 -0.070 ----- 0.410 0.430 0.515 RESID 46 (D): 6.271 0.090 ----- 0.219 -1.119 -0.364 RESID 47 (D): 1.108 -0.677 ----- 1.623 1.458 0.192 RESID 48 (A): -1.878 -0.397 ----- 1.545 -1.829 0.206 RESID 49 (T): -8.247 0.065 ----- -1.106 0.917 -0.866 RESID 50 (K): 5.761 -0.154 ----- -0.636 -0.553 -0.027 RESID 51 (T): -4.630 0.806 ----- -0.105 2.329 -0.226 RESID 52 (F): 2.539 0.533 ----- 0.235 0.688 1.601 RESID 53 (T): -1.934 0.022 ----- -0.005 -1.204 0.739 RESID 54 (V): -1.798 0.059 ----- -2.301 -1.034 -0.596 RESID 55 (T): 1.899 0.133 ----- 0.434 0.570 0.332 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 53 Average Difference: 0.050 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 58 Average Difference: -0.047 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 54 Average Difference: 0.025 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 50 Average Difference: -0.099 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 54 Average Difference: -0.180 +/- 0.561 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.817 0.233 RESID 2 (Q): CA 55.600 55.600 54.528 1.073 RESID 2 (Q): CB 30.700 30.700 29.918 0.782 RESID 2 (Q): H 8.410 8.410 8.080 0.330 RESID 3 (Y): N 124.000 124.000 123.569 0.431 RESID 3 (Y): HA 5.360 5.360 4.888 0.472 RESID 3 (Y): CA 57.100 57.100 56.660 0.440 RESID 3 (Y): CB 43.600 43.600 41.600 2.000 RESID 3 (Y): H 9.070 9.070 8.888 0.182 RESID 4 (K): N 122.500 122.500 121.929 0.571 RESID 4 (K): HA 5.220 5.220 4.670 0.550 RESID 4 (K): CA 55.000 55.000 55.125 -0.125 RESID 4 (K): CB 36.000 36.000 35.752 0.248 RESID 4 (K): H 9.100 9.100 8.811 0.289 RESID 5 (L): N 126.400 126.400 128.887 -2.487 RESID 5 (L): HA 4.970 4.970 4.595 0.375 RESID 5 (L): CA 52.800 52.800 53.608 -0.808 RESID 5 (L): CB 42.600 42.600 43.493 -0.893 RESID 5 (L): H 8.620 8.620 8.177 0.443 RESID 6 (V): N 127.000 127.000 128.194 -1.194 RESID 6 (V): HA 4.160 4.160 4.217 -0.057 RESID 6 (V): CA 62.300 62.300 61.622 0.678 RESID 6 (V): CB 32.700 32.700 31.864 0.836 RESID 6 (V): H 9.190 9.190 9.106 0.084 RESID 7 (I): N 125.400 125.400 128.085 -2.685 RESID 7 (I): HA 4.090 4.090 4.390 -0.300 RESID 7 (I): CA 60.700 60.700 60.576 0.124 RESID 7 (I): CB 39.000 39.000 39.787 -0.787 RESID 7 (I): H 8.800 8.800 7.779 1.021 RESID 8 (N): N 128.900 128.900 123.469 5.431 RESID 8 (N): HA 5.280 5.280 4.987 0.293 RESID 8 (N): CA 50.800 50.800 52.688 -1.887 RESID 8 (N): CB 38.100 38.100 40.338 -2.238 RESID 8 (N): H 8.990 8.990 8.911 0.079 RESID 9 (G): N 110.200 110.200 108.465 1.735 RESID 9 (G): CA 44.700 44.700 43.551 1.149 RESID 9 (G): H 7.920 7.920 8.208 -0.288 RESID 10 (K): N 120.700 120.700 120.550 0.150 RESID 10 (K): HA 4.060 4.060 4.173 -0.113 RESID 10 (K): CA 59.200 59.200 58.660 0.540 RESID 10 (K): CB 32.900 32.900 32.893 0.007 RESID 10 (K): H 9.520 9.520 8.465 1.055 RESID 11 (T): N 108.900 108.900 111.288 -2.388 RESID 11 (T): HA 4.360 4.360 4.401 -0.041 RESID 11 (T): CA 62.000 62.000 62.053 -0.053 RESID 11 (T): CB 69.800 69.800 69.598 0.202 RESID 11 (T): H 8.790 8.790 8.116 0.674 RESID 12 (L): N 125.700 125.700 123.283 2.417 RESID 12 (L): HA 4.440 4.440 4.502 -0.062 RESID 12 (L): CA 55.000 55.000 55.678 -0.678 RESID 12 (L): CB 43.300 43.300 45.370 -2.070 RESID 12 (L): H 7.580 7.580 7.564 0.016 RESID 13 (K): N 123.500 123.500 124.074 -0.574 RESID 13 (K): HA 5.120 5.120 4.629 0.491 RESID 13 (K): CA 53.900 53.900 56.387 -2.487 RESID 13 (K): CB 34.800 34.800 33.213 1.587 RESID 13 (K): H 8.140 8.140 8.545 -0.405 RESID 14 (G): N 109.100 109.100 108.842 0.258 RESID 14 (G): CA 45.200 45.200 44.556 0.644 RESID 14 (G): H 8.340 8.340 8.038 0.302 RESID 15 (E): N 118.200 118.200 119.762 -1.562 RESID 15 (E): HA 5.600 5.600 4.763 0.837 RESID 15 (E): CA 54.500 54.500 55.611 -1.111 RESID 15 (E): CB 33.800 33.800 32.521 1.279 RESID 15 (E): H 8.390 8.390 8.402 -0.012 RESID 16 (T): N 115.600 115.600 119.778 -4.178 RESID 16 (T): HA 4.730 4.730 4.634 0.096 RESID 16 (T): CA 60.600 60.600 61.328 -0.728 RESID 16 (T): CB 69.500 69.500 68.701 0.799 RESID 16 (T): H 8.820 8.820 8.425 0.395 RESID 17 (T): N 111.800 111.800 119.915 -8.115 RESID 17 (T): HA 5.790 5.790 5.183 0.607 RESID 17 (T): CA 59.800 59.800 60.418 -0.618 RESID 17 (T): CB 73.100 73.100 70.552 2.548 RESID 17 (T): H 8.140 8.140 8.593 -0.453 RESID 18 (T): N 115.100 115.100 116.695 -1.595 RESID 18 (T): HA 4.640 4.640 4.633 0.007 RESID 18 (T): CA 61.900 61.900 60.932 0.968 RESID 18 (T): CB 70.000 70.000 70.097 -0.096 RESID 18 (T): H 8.930 8.930 9.352 -0.422 RESID 19 (K): N 124.300 124.300 119.658 4.642 RESID 19 (K): HA 5.330 5.330 5.108 0.222 RESID 19 (K): CA 55.000 55.000 54.934 0.066 RESID 19 (K): CB 33.800 33.800 35.601 -1.801 RESID 19 (K): H 7.950 7.950 8.216 -0.266 RESID 20 (A): N 124.600 124.600 123.138 1.462 RESID 20 (A): HA 4.780 4.780 4.646 0.134 RESID 20 (A): CA 50.900 50.900 52.044 -1.144 RESID 20 (A): CB 23.800 23.800 21.701 2.099 RESID 20 (A): H 9.110 9.110 7.868 1.242 RESID 21 (V): N 115.300 115.300 116.069 -0.769 RESID 21 (V): HA 4.110 4.110 3.887 0.223 RESID 21 (V): CA 63.300 63.300 64.270 -0.970 RESID 21 (V): CB 32.200 32.200 32.157 0.043 RESID 21 (V): H 8.480 8.480 8.528 -0.048 RESID 22 (D): N 115.200 115.200 113.941 1.259 RESID 22 (D): HA 4.710 4.710 4.930 -0.220 RESID 22 (D): CA 52.400 52.400 52.794 -0.394 RESID 22 (D): CB 42.200 42.200 42.130 0.070 RESID 22 (D): H 7.310 7.310 7.634 -0.324 RESID 23 (A): N 121.000 121.000 122.232 -1.232 RESID 23 (A): HA 3.340 3.340 3.534 -0.194 RESID 23 (A): CA 54.900 54.900 54.930 -0.030 RESID 23 (A): CB 17.500 17.500 18.369 -0.869 RESID 23 (A): H 8.370 8.370 8.651 -0.281 RESID 24 (E): N 118.900 118.900 119.509 -0.609 RESID 24 (E): HA 3.860 3.860 3.948 -0.088 RESID 24 (E): CA 59.700 59.700 59.371 0.329 RESID 24 (E): CB 29.100 29.100 29.179 -0.079 RESID 24 (E): H 8.410 8.410 8.309 0.101 RESID 25 (T): N 117.400 117.400 113.264 4.136 RESID 25 (T): HA 3.670 3.670 4.213 -0.543 RESID 25 (T): CA 66.800 66.800 63.880 2.920 RESID 25 (T): CB 68.000 68.000 68.867 -0.867 RESID 25 (T): H 8.380 8.380 7.953 0.427 RESID 26 (A): N 125.100 125.100 124.830 0.270 RESID 26 (A): HA 3.190 3.190 3.776 -0.586 RESID 26 (A): CA 55.000 55.000 54.969 0.031 RESID 26 (A): CB 17.300 17.300 17.853 -0.553 RESID 26 (A): H 7.220 7.220 8.124 -0.904 RESID 27 (E): N 117.400 117.400 118.402 -1.002 RESID 27 (E): HA 2.590 2.590 3.922 -1.332 RESID 27 (E): CA 59.700 59.700 59.740 -0.040 RESID 27 (E): CB 29.200 29.200 29.541 -0.341 RESID 27 (E): H 8.370 8.370 8.282 0.088 RESID 28 (K): N 116.300 116.300 118.712 -2.412 RESID 28 (K): HA 3.670 3.670 3.900 -0.230 RESID 28 (K): CA 59.600 59.600 59.041 0.559 RESID 28 (K): CB 32.200 32.200 32.188 0.012 RESID 28 (K): H 7.170 7.170 7.743 -0.573 RESID 29 (A): N 122.000 122.000 121.225 0.775 RESID 29 (A): HA 4.090 4.090 4.033 0.057 RESID 29 (A): CA 54.700 54.700 54.378 0.322 RESID 29 (A): CB 17.500 17.500 18.052 -0.552 RESID 29 (A): H 7.200 7.200 7.248 -0.048 RESID 30 (F): N 119.600 119.600 118.298 1.302 RESID 30 (F): HA 4.780 4.780 4.414 0.366 RESID 30 (F): CA 56.600 56.600 59.802 -3.202 RESID 30 (F): CB 37.400 37.400 38.754 -1.354 RESID 30 (F): H 8.610 8.610 7.594 1.016 RESID 31 (K): N 122.800 122.800 119.745 3.055 RESID 31 (K): HA 4.090 4.090 4.167 -0.077 RESID 31 (K): CA 59.700 59.700 59.276 0.424 RESID 31 (K): CB 31.600 31.600 31.862 -0.262 RESID 31 (K): H 9.030 9.030 8.232 0.798 RESID 32 (Q): N 119.600 119.600 116.987 2.613 RESID 32 (Q): HA 4.030 4.030 4.260 -0.230 RESID 32 (Q): CA 58.700 58.700 57.868 0.832 RESID 32 (Q): CB 28.100 28.100 28.697 -0.597 RESID 32 (Q): H 7.510 7.510 7.611 -0.101 RESID 33 (Y): N 120.400 120.400 120.156 0.244 RESID 33 (Y): HA 4.250 4.250 4.449 -0.199 RESID 33 (Y): CA 61.800 61.800 60.328 1.472 RESID 33 (Y): CB 38.700 38.700 39.772 -1.072 RESID 33 (Y): H 8.080 8.080 8.165 -0.085 RESID 34 (A): N 122.300 122.300 121.032 1.268 RESID 34 (A): HA 3.780 3.780 3.822 -0.042 RESID 34 (A): CA 56.100 56.100 55.541 0.559 RESID 34 (A): CB 17.700 17.700 18.206 -0.506 RESID 34 (A): H 9.210 9.210 8.154 1.056 RESID 35 (N): N 117.700 117.700 115.211 2.489 RESID 35 (N): HA 4.460 4.460 4.529 -0.069 RESID 35 (N): CA 57.000 57.000 55.737 1.263 RESID 35 (N): CB 39.000 39.000 38.357 0.643 RESID 35 (N): H 8.390 8.390 8.162 0.228 RESID 36 (D): N 121.100 121.100 117.557 3.543 RESID 36 (D): HA 4.360 4.360 4.651 -0.291 RESID 36 (D): CA 56.700 56.700 55.057 1.643 RESID 36 (D): CB 40.000 40.000 41.423 -1.423 RESID 36 (D): H 8.830 8.830 7.875 0.955 RESID 37 (N): N 115.200 115.200 116.074 -0.874 RESID 37 (N): HA 4.610 4.610 4.657 -0.047 RESID 37 (N): CA 53.700 53.700 53.272 0.428 RESID 37 (N): CB 40.000 40.000 39.899 0.101 RESID 37 (N): H 7.390 7.390 7.629 -0.239 RESID 38 (G): N 108.200 108.200 108.109 0.091 RESID 38 (G): CA 46.400 46.400 45.318 1.082 RESID 38 (G): H 7.800 7.800 8.053 -0.253 RESID 39 (V): N 120.800 120.800 121.608 -0.808 RESID 39 (V): HA 4.140 4.140 4.176 -0.036 RESID 39 (V): CA 61.700 61.700 61.157 0.543 RESID 39 (V): CB 33.300 33.300 31.892 1.408 RESID 39 (V): H 8.120 8.120 8.036 0.084 RESID 40 (D): N 128.000 128.000 126.352 1.648 RESID 40 (D): HA 4.890 4.890 4.886 0.004 RESID 40 (D): CA 52.800 52.800 53.166 -0.366 RESID 40 (D): CB 43.100 43.100 44.055 -0.955 RESID 40 (D): H 8.770 8.770 8.495 0.275 RESID 41 (G): N 107.100 107.100 109.377 -2.277 RESID 41 (G): CA 45.400 45.400 45.623 -0.223 RESID 41 (G): H 7.910 7.910 8.141 -0.231 RESID 42 (V): N 120.300 120.300 119.875 0.425 RESID 42 (V): HA 4.380 4.380 4.571 -0.191 RESID 42 (V): CA 62.100 62.100 60.359 1.741 RESID 42 (V): CB 33.400 33.400 34.109 -0.709 RESID 42 (V): H 8.250 8.250 8.535 -0.285 RESID 43 (W): N 130.700 130.700 124.232 6.468 RESID 43 (W): HA 5.360 5.360 5.324 0.036 RESID 43 (W): CA 57.600 57.600 56.098 1.502 RESID 43 (W): CB 30.200 30.200 31.170 -0.970 RESID 43 (W): H 9.360 9.360 8.552 0.808 RESID 44 (T): N 114.500 114.500 119.374 -4.874 RESID 44 (T): HA 4.830 4.830 4.746 0.084 RESID 44 (T): CA 60.300 60.300 61.350 -1.050 RESID 44 (T): CB 72.100 72.100 69.938 2.163 RESID 44 (T): H 9.400 9.400 8.448 0.952 RESID 45 (Y): N 120.100 120.100 126.143 -6.043 RESID 45 (Y): HA 4.970 4.970 5.144 -0.174 RESID 45 (Y): CA 57.000 57.000 55.153 1.847 RESID 45 (Y): CB 41.600 41.600 40.593 1.007 RESID 45 (Y): H 8.580 8.580 8.576 0.004 RESID 46 (D): N 128.300 128.300 123.983 4.317 RESID 46 (D): HA 4.580 4.580 4.403 0.177 RESID 46 (D): CA 51.900 51.900 51.490 0.410 RESID 46 (D): CB 43.100 43.100 43.122 -0.022 RESID 46 (D): H 7.580 7.580 8.347 -0.767 RESID 47 (D): N 124.800 124.800 124.685 0.115 RESID 47 (D): HA 4.110 4.110 4.707 -0.597 RESID 47 (D): CA 56.500 56.500 55.473 1.027 RESID 47 (D): CB 42.100 42.100 40.498 1.602 RESID 47 (D): H 8.590 8.590 8.327 0.263 RESID 48 (A): N 119.700 119.700 122.364 -2.664 RESID 48 (A): HA 4.090 4.090 4.452 -0.362 RESID 48 (A): CA 55.000 55.000 54.021 0.979 RESID 48 (A): CB 18.300 18.300 20.630 -2.329 RESID 48 (A): H 8.340 8.340 8.285 0.055 RESID 49 (T): N 103.200 103.200 113.062 -9.862 RESID 49 (T): HA 4.390 4.390 4.572 -0.182 RESID 49 (T): CA 60.200 60.200 60.871 -0.671 RESID 49 (T): CB 70.000 70.000 69.420 0.580 RESID 49 (T): H 7.000 7.000 7.973 -0.973 RESID 50 (K): N 123.100 123.100 117.754 5.346 RESID 50 (K): HA 4.190 4.190 4.262 -0.072 RESID 50 (K): CA 56.600 56.600 57.581 -0.981 RESID 50 (K): CB 28.600 28.600 29.752 -1.152 RESID 50 (K): H 7.860 7.860 8.023 -0.163 RESID 51 (T): N 111.200 111.200 115.158 -3.958 RESID 51 (T): HA 5.490 5.490 4.756 0.734 RESID 51 (T): CA 62.300 62.300 62.719 -0.419 RESID 51 (T): CB 72.100 72.100 71.526 0.574 RESID 51 (T): H 7.390 7.390 7.657 -0.267 RESID 52 (F): N 131.000 131.000 127.867 3.133 RESID 52 (F): HA 5.630 5.630 5.142 0.488 RESID 52 (F): CA 57.300 57.300 56.662 0.638 RESID 52 (F): CB 42.600 42.600 42.068 0.532 RESID 52 (F): H 10.390 10.390 9.015 1.375 RESID 53 (T): N 117.400 117.400 120.465 -3.065 RESID 53 (T): HA 5.270 5.270 5.160 0.110 RESID 53 (T): CA 61.200 61.200 60.996 0.204 RESID 53 (T): CB 71.000 71.000 70.824 0.176 RESID 53 (T): H 9.180 9.180 9.249 -0.069 RESID 54 (V): N 123.000 123.000 127.286 -4.286 RESID 54 (V): HA 4.460 4.460 4.248 0.212 RESID 54 (V): CA 58.100 58.100 60.691 -2.591 RESID 54 (V): CB 32.300 32.300 32.580 -0.280 RESID 54 (V): H 8.280 8.280 8.874 -0.594 RESID 55 (T): N 123.900 123.900 123.173 0.727 RESID 55 (T): HA 4.700 4.700 4.422 0.278 RESID 55 (T): CA 61.200 61.200 62.324 -1.124 RESID 55 (T): CB 70.700 70.700 69.634 1.066 RESID 55 (T): H 8.320 8.320 8.363 -0.043 N HA C CA CB H RESID 3 (Y): 0.431 0.472 ----- 0.440 2.000 0.182 RESID 4 (K): 0.571 0.550 ----- -0.125 0.248 0.289 RESID 5 (L): -2.487 0.375 ----- -0.808 -0.893 0.443 RESID 6 (V): -1.194 -0.057 ----- 0.678 0.836 0.084 RESID 7 (I): -2.685 -0.300 ----- 0.124 -0.787 1.021 RESID 8 (N): 5.431 0.293 ----- -1.887 -2.238 0.079 RESID 9 (G): 1.735 ----- ----- 1.149 ----- -0.288 RESID 10 (K): 0.150 -0.113 ----- 0.540 0.007 1.055 RESID 11 (T): -2.388 -0.041 ----- -0.053 0.202 0.674 RESID 12 (L): 2.417 -0.062 ----- -0.678 -2.070 0.016 RESID 13 (K): -0.574 0.491 ----- -2.487 1.587 -0.405 RESID 14 (G): 0.258 ----- ----- 0.644 ----- 0.302 RESID 15 (E): -1.562 0.837 ----- -1.111 1.279 -0.012 RESID 16 (T): -4.178 0.096 ----- -0.728 0.799 0.395 RESID 17 (T): -8.115 0.607 ----- -0.618 2.548 -0.453 RESID 18 (T): -1.595 0.007 ----- 0.968 -0.096 -0.422 RESID 19 (K): 4.642 0.222 ----- 0.066 -1.801 -0.266 RESID 20 (A): 1.462 0.134 ----- -1.144 2.099 1.242 RESID 21 (V): -0.769 0.223 ----- -0.970 0.043 -0.048 RESID 22 (D): 1.259 -0.220 ----- -0.394 0.070 -0.324 RESID 23 (A): -1.232 -0.194 ----- -0.030 -0.869 -0.281 RESID 24 (E): -0.609 -0.088 ----- 0.329 -0.079 0.101 RESID 25 (T): 4.136 -0.543 ----- 2.920 -0.867 0.427 RESID 26 (A): 0.270 -0.586 ----- 0.031 -0.553 -0.904 RESID 27 (E): -1.002 -1.332 ----- -0.040 -0.341 0.088 RESID 28 (K): -2.412 -0.230 ----- 0.559 0.012 -0.573 RESID 29 (A): 0.775 0.057 ----- 0.322 -0.552 -0.048 RESID 30 (F): 1.302 0.366 ----- -3.202 -1.354 1.016 RESID 31 (K): 3.055 -0.077 ----- 0.424 -0.262 0.798 RESID 32 (Q): 2.613 -0.230 ----- 0.832 -0.597 -0.101 RESID 33 (Y): 0.244 -0.199 ----- 1.472 -1.072 -0.085 RESID 34 (A): 1.268 -0.042 ----- 0.559 -0.506 1.056 RESID 35 (N): 2.489 -0.069 ----- 1.263 0.643 0.228 RESID 36 (D): 3.543 -0.291 ----- 1.643 -1.423 0.955 RESID 37 (N): -0.874 -0.047 ----- 0.428 0.101 -0.239 RESID 38 (G): 0.091 ----- ----- 1.082 ----- -0.253 RESID 39 (V): -0.808 -0.036 ----- 0.543 1.408 0.084 RESID 40 (D): 1.648 0.004 ----- -0.366 -0.955 0.275 RESID 41 (G): -2.277 ----- ----- -0.223 ----- -0.231 RESID 42 (V): 0.425 -0.191 ----- 1.741 -0.709 -0.285 RESID 43 (W): 6.468 0.036 ----- 1.502 -0.970 0.808 RESID 44 (T): -4.874 0.084 ----- -1.050 2.163 0.952 RESID 45 (Y): -6.043 -0.174 ----- 1.847 1.007 0.004 RESID 46 (D): 4.317 0.177 ----- 0.410 -0.022 -0.767 RESID 47 (D): 0.115 -0.597 ----- 1.027 1.602 0.263 RESID 48 (A): -2.664 -0.362 ----- 0.979 -2.329 0.055 RESID 49 (T): -9.862 -0.182 ----- -0.671 0.580 -0.973 RESID 50 (K): 5.346 -0.072 ----- -0.981 -1.152 -0.163 RESID 51 (T): -3.958 0.734 ----- -0.419 0.574 -0.267 RESID 52 (F): 3.133 0.488 ----- 0.638 0.532 1.375 RESID 53 (T): -3.065 0.110 ----- 0.204 0.176 -0.069 RESID 54 (V): -4.286 0.212 ----- -2.591 -0.280 -0.594 RESID 55 (T): 0.727 0.278 ----- -1.124 1.066 -0.043 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 53 Average Difference: 0.173 +/- 3.264 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 58 Average Difference: -0.004 +/- 0.368 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: 1.147 ppm Count: 54 Average Difference: -0.088 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 50 Average Difference: 0.008 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 54 Average Difference: -0.120 +/- 0.548 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.924 0.126 RESID 2 (Q): CA 55.600 55.600 55.641 -0.041 RESID 2 (Q): CB 30.700 30.700 32.178 -1.478 RESID 2 (Q): H 8.410 8.410 8.135 0.275 RESID 3 (Y): N 124.000 124.000 123.551 0.449 RESID 3 (Y): HA 5.360 5.360 4.891 0.469 RESID 3 (Y): CA 57.100 57.100 56.600 0.500 RESID 3 (Y): CB 43.600 43.600 42.639 0.961 RESID 3 (Y): H 9.070 9.070 9.506 -0.436 RESID 4 (K): N 122.500 122.500 122.551 -0.051 RESID 4 (K): HA 5.220 5.220 4.644 0.576 RESID 4 (K): CA 55.000 55.000 54.983 0.017 RESID 4 (K): CB 36.000 36.000 35.298 0.702 RESID 4 (K): H 9.100 9.100 8.613 0.487 RESID 5 (L): N 126.400 126.400 128.907 -2.507 RESID 5 (L): HA 4.970 4.970 4.605 0.365 RESID 5 (L): CA 52.800 52.800 53.378 -0.578 RESID 5 (L): CB 42.600 42.600 42.700 -0.100 RESID 5 (L): H 8.620 8.620 8.411 0.209 RESID 6 (V): N 127.000 127.000 129.483 -2.483 RESID 6 (V): HA 4.160 4.160 4.198 -0.038 RESID 6 (V): CA 62.300 62.300 61.294 1.006 RESID 6 (V): CB 32.700 32.700 31.373 1.327 RESID 6 (V): H 9.190 9.190 9.272 -0.082 RESID 7 (I): N 125.400 125.400 128.874 -3.474 RESID 7 (I): HA 4.090 4.090 4.410 -0.320 RESID 7 (I): CA 60.700 60.700 60.742 -0.042 RESID 7 (I): CB 39.000 39.000 39.319 -0.319 RESID 7 (I): H 8.800 8.800 7.913 0.887 RESID 8 (N): N 128.900 128.900 124.073 4.827 RESID 8 (N): HA 5.280 5.280 4.928 0.352 RESID 8 (N): CA 50.800 50.800 52.492 -1.692 RESID 8 (N): CB 38.100 38.100 39.848 -1.748 RESID 8 (N): H 8.990 8.990 8.894 0.096 RESID 9 (G): N 110.200 110.200 107.534 2.666 RESID 9 (G): CA 44.700 44.700 44.230 0.470 RESID 9 (G): H 7.920 7.920 7.719 0.201 RESID 10 (K): N 120.700 120.700 120.360 0.340 RESID 10 (K): HA 4.060 4.060 4.069 -0.009 RESID 10 (K): CA 59.200 59.200 58.833 0.367 RESID 10 (K): CB 32.900 32.900 32.635 0.266 RESID 10 (K): H 9.520 9.520 8.701 0.819 RESID 11 (T): N 108.900 108.900 108.608 0.292 RESID 11 (T): HA 4.360 4.360 4.351 0.009 RESID 11 (T): CA 62.000 62.000 62.864 -0.864 RESID 11 (T): CB 69.800 69.800 68.944 0.856 RESID 11 (T): H 8.790 8.790 7.581 1.209 RESID 12 (L): N 125.700 125.700 124.880 0.820 RESID 12 (L): HA 4.440 4.440 4.526 -0.086 RESID 12 (L): CA 55.000 55.000 54.242 0.758 RESID 12 (L): CB 43.300 43.300 42.107 1.193 RESID 12 (L): H 7.580 7.580 7.798 -0.218 RESID 13 (K): N 123.500 123.500 124.916 -1.416 RESID 13 (K): HA 5.120 5.120 4.584 0.536 RESID 13 (K): CA 53.900 53.900 55.233 -1.333 RESID 13 (K): CB 34.800 34.800 35.082 -0.282 RESID 13 (K): H 8.140 8.140 8.368 -0.228 RESID 14 (G): N 109.100 109.100 109.919 -0.819 RESID 14 (G): CA 45.200 45.200 45.718 -0.518 RESID 14 (G): H 8.340 8.340 8.202 0.138 RESID 15 (E): N 118.200 118.200 120.501 -2.301 RESID 15 (E): HA 5.600 5.600 5.216 0.384 RESID 15 (E): CA 54.500 54.500 55.556 -1.056 RESID 15 (E): CB 33.800 33.800 32.944 0.856 RESID 15 (E): H 8.390 8.390 8.429 -0.039 RESID 16 (T): N 115.600 115.600 123.064 -7.464 RESID 16 (T): HA 4.730 4.730 4.547 0.183 RESID 16 (T): CA 60.600 60.600 61.203 -0.603 RESID 16 (T): CB 69.500 69.500 68.944 0.556 RESID 16 (T): H 8.820 8.820 8.926 -0.106 RESID 17 (T): N 111.800 111.800 119.136 -7.336 RESID 17 (T): HA 5.790 5.790 5.331 0.459 RESID 17 (T): CA 59.800 59.800 60.281 -0.481 RESID 17 (T): CB 73.100 73.100 70.754 2.346 RESID 17 (T): H 8.140 8.140 8.521 -0.381 RESID 18 (T): N 115.100 115.100 117.118 -2.018 RESID 18 (T): HA 4.640 4.640 4.715 -0.075 RESID 18 (T): CA 61.900 61.900 61.112 0.788 RESID 18 (T): CB 70.000 70.000 69.925 0.075 RESID 18 (T): H 8.930 8.930 9.350 -0.420 RESID 19 (K): N 124.300 124.300 119.548 4.752 RESID 19 (K): HA 5.330 5.330 4.958 0.372 RESID 19 (K): CA 55.000 55.000 55.507 -0.507 RESID 19 (K): CB 33.800 33.800 34.382 -0.582 RESID 19 (K): H 7.950 7.950 8.285 -0.335 RESID 20 (A): N 124.600 124.600 124.804 -0.204 RESID 20 (A): HA 4.780 4.780 4.477 0.303 RESID 20 (A): CA 50.900 50.900 51.507 -0.607 RESID 20 (A): CB 23.800 23.800 21.097 2.703 RESID 20 (A): H 9.110 9.110 8.074 1.036 RESID 21 (V): N 115.300 115.300 118.935 -3.635 RESID 21 (V): HA 4.110 4.110 3.892 0.218 RESID 21 (V): CA 63.300 63.300 64.731 -1.431 RESID 21 (V): CB 32.200 32.200 32.148 0.052 RESID 21 (V): H 8.480 8.480 8.524 -0.044 RESID 22 (D): N 115.200 115.200 113.479 1.721 RESID 22 (D): HA 4.710 4.710 4.898 -0.188 RESID 22 (D): CA 52.400 52.400 52.144 0.256 RESID 22 (D): CB 42.200 42.200 41.544 0.656 RESID 22 (D): H 7.310 7.310 7.606 -0.296 RESID 23 (A): N 121.000 121.000 122.573 -1.573 RESID 23 (A): HA 3.340 3.340 3.592 -0.252 RESID 23 (A): CA 54.900 54.900 55.305 -0.405 RESID 23 (A): CB 17.500 17.500 18.522 -1.022 RESID 23 (A): H 8.370 8.370 8.827 -0.457 RESID 24 (E): N 118.900 118.900 119.043 -0.143 RESID 24 (E): HA 3.860 3.860 3.879 -0.019 RESID 24 (E): CA 59.700 59.700 59.467 0.233 RESID 24 (E): CB 29.100 29.100 28.846 0.254 RESID 24 (E): H 8.410 8.410 8.489 -0.079 RESID 25 (T): N 117.400 117.400 113.226 4.174 RESID 25 (T): HA 3.670 3.670 4.170 -0.499 RESID 25 (T): CA 66.800 66.800 63.665 3.135 RESID 25 (T): CB 68.000 68.000 68.709 -0.709 RESID 25 (T): H 8.380 8.380 7.726 0.654 RESID 26 (A): N 125.100 125.100 124.350 0.750 RESID 26 (A): HA 3.190 3.190 3.472 -0.282 RESID 26 (A): CA 55.000 55.000 54.890 0.110 RESID 26 (A): CB 17.300 17.300 17.266 0.034 RESID 26 (A): H 7.220 7.220 8.129 -0.909 RESID 27 (E): N 117.400 117.400 118.279 -0.879 RESID 27 (E): HA 2.590 2.590 3.882 -1.292 RESID 27 (E): CA 59.700 59.700 59.866 -0.166 RESID 27 (E): CB 29.200 29.200 29.405 -0.205 RESID 27 (E): H 8.370 8.370 8.203 0.167 RESID 28 (K): N 116.300 116.300 119.284 -2.984 RESID 28 (K): HA 3.670 3.670 3.800 -0.130 RESID 28 (K): CA 59.600 59.600 59.471 0.129 RESID 28 (K): CB 32.200 32.200 32.043 0.157 RESID 28 (K): H 7.170 7.170 7.569 -0.399 RESID 29 (A): N 122.000 122.000 121.230 0.770 RESID 29 (A): HA 4.090 4.090 3.932 0.158 RESID 29 (A): CA 54.700 54.700 54.836 -0.136 RESID 29 (A): CB 17.500 17.500 18.157 -0.657 RESID 29 (A): H 7.200 7.200 7.394 -0.194 RESID 30 (F): N 119.600 119.600 117.095 2.505 RESID 30 (F): HA 4.780 4.780 4.424 0.356 RESID 30 (F): CA 56.600 56.600 59.376 -2.776 RESID 30 (F): CB 37.400 37.400 38.653 -1.253 RESID 30 (F): H 8.610 8.610 7.267 1.343 RESID 31 (K): N 122.800 122.800 120.205 2.595 RESID 31 (K): HA 4.090 4.090 4.093 -0.003 RESID 31 (K): CA 59.700 59.700 60.544 -0.844 RESID 31 (K): CB 31.600 31.600 31.599 0.001 RESID 31 (K): H 9.030 9.030 8.701 0.329 RESID 32 (Q): N 119.600 119.600 117.077 2.523 RESID 32 (Q): HA 4.030 4.030 4.094 -0.064 RESID 32 (Q): CA 58.700 58.700 58.684 0.016 RESID 32 (Q): CB 28.100 28.100 28.767 -0.667 RESID 32 (Q): H 7.510 7.510 8.077 -0.567 RESID 33 (Y): N 120.400 120.400 120.656 -0.256 RESID 33 (Y): HA 4.250 4.250 4.329 -0.079 RESID 33 (Y): CA 61.800 61.800 61.270 0.530 RESID 33 (Y): CB 38.700 38.700 38.942 -0.242 RESID 33 (Y): H 8.080 8.080 7.939 0.141 RESID 34 (A): N 122.300 122.300 121.304 0.996 RESID 34 (A): HA 3.780 3.780 3.964 -0.184 RESID 34 (A): CA 56.100 56.100 55.303 0.797 RESID 34 (A): CB 17.700 17.700 18.507 -0.807 RESID 34 (A): H 9.210 9.210 8.771 0.439 RESID 35 (N): N 117.700 117.700 116.395 1.305 RESID 35 (N): HA 4.460 4.460 4.543 -0.083 RESID 35 (N): CA 57.000 57.000 55.263 1.737 RESID 35 (N): CB 39.000 39.000 38.301 0.699 RESID 35 (N): H 8.390 8.390 8.633 -0.243 RESID 36 (D): N 121.100 121.100 118.536 2.564 RESID 36 (D): HA 4.360 4.360 4.573 -0.213 RESID 36 (D): CA 56.700 56.700 56.056 0.644 RESID 36 (D): CB 40.000 40.000 40.794 -0.794 RESID 36 (D): H 8.830 8.830 7.758 1.073 RESID 37 (N): N 115.200 115.200 116.660 -1.460 RESID 37 (N): HA 4.610 4.610 4.853 -0.243 RESID 37 (N): CA 53.700 53.700 52.522 1.179 RESID 37 (N): CB 40.000 40.000 38.588 1.412 RESID 37 (N): H 7.390 7.390 7.520 -0.130 RESID 38 (G): N 108.200 108.200 108.217 -0.017 RESID 38 (G): CA 46.400 46.400 46.099 0.301 RESID 38 (G): H 7.800 7.800 7.682 0.118 RESID 39 (V): N 120.800 120.800 120.072 0.728 RESID 39 (V): HA 4.140 4.140 4.195 -0.055 RESID 39 (V): CA 61.700 61.700 61.642 0.058 RESID 39 (V): CB 33.300 33.300 32.454 0.846 RESID 39 (V): H 8.120 8.120 8.053 0.067 RESID 40 (D): N 128.000 128.000 126.261 1.739 RESID 40 (D): HA 4.890 4.890 4.863 0.027 RESID 40 (D): CA 52.800 52.800 53.267 -0.467 RESID 40 (D): CB 43.100 43.100 44.322 -1.222 RESID 40 (D): H 8.770 8.770 8.402 0.368 RESID 41 (G): N 107.100 107.100 109.838 -2.738 RESID 41 (G): CA 45.400 45.400 45.201 0.199 RESID 41 (G): H 7.910 7.910 8.180 -0.270 RESID 42 (V): N 120.300 120.300 121.943 -1.643 RESID 42 (V): HA 4.380 4.380 4.308 0.072 RESID 42 (V): CA 62.100 62.100 61.828 0.272 RESID 42 (V): CB 33.400 33.400 33.258 0.142 RESID 42 (V): H 8.250 8.250 8.497 -0.247 RESID 43 (W): N 130.700 130.700 124.591 6.109 RESID 43 (W): HA 5.360 5.360 5.263 0.097 RESID 43 (W): CA 57.600 57.600 55.843 1.757 RESID 43 (W): CB 30.200 30.200 30.226 -0.026 RESID 43 (W): H 9.360 9.360 8.500 0.860 RESID 44 (T): N 114.500 114.500 119.291 -4.791 RESID 44 (T): HA 4.830 4.830 4.752 0.078 RESID 44 (T): CA 60.300 60.300 61.224 -0.924 RESID 44 (T): CB 72.100 72.100 69.215 2.885 RESID 44 (T): H 9.400 9.400 8.432 0.968 RESID 45 (Y): N 120.100 120.100 127.002 -6.902 RESID 45 (Y): HA 4.970 4.970 5.295 -0.325 RESID 45 (Y): CA 57.000 57.000 54.834 2.166 RESID 45 (Y): CB 41.600 41.600 40.684 0.915 RESID 45 (Y): H 8.580 8.580 8.368 0.212 RESID 46 (D): N 128.300 128.300 122.944 5.356 RESID 46 (D): HA 4.580 4.580 4.455 0.125 RESID 46 (D): CA 51.900 51.900 51.788 0.112 RESID 46 (D): CB 43.100 43.100 43.929 -0.829 RESID 46 (D): H 7.580 7.580 8.513 -0.933 RESID 47 (D): N 124.800 124.800 124.762 0.038 RESID 47 (D): HA 4.110 4.110 4.795 -0.685 RESID 47 (D): CA 56.500 56.500 55.222 1.278 RESID 47 (D): CB 42.100 42.100 40.276 1.824 RESID 47 (D): H 8.590 8.590 8.645 -0.055 RESID 48 (A): N 119.700 119.700 122.079 -2.379 RESID 48 (A): HA 4.090 4.090 4.406 -0.316 RESID 48 (A): CA 55.000 55.000 52.910 2.090 RESID 48 (A): CB 18.300 18.300 19.562 -1.262 RESID 48 (A): H 8.340 8.340 8.055 0.285 RESID 49 (T): N 103.200 103.200 113.297 -10.097 RESID 49 (T): HA 4.390 4.390 4.451 -0.061 RESID 49 (T): CA 60.200 60.200 60.521 -0.321 RESID 49 (T): CB 70.000 70.000 68.386 1.614 RESID 49 (T): H 7.000 7.000 8.270 -1.270 RESID 50 (K): N 123.100 123.100 117.845 5.255 RESID 50 (K): HA 4.190 4.190 4.185 0.005 RESID 50 (K): CA 56.600 56.600 57.712 -1.112 RESID 50 (K): CB 28.600 28.600 29.861 -1.261 RESID 50 (K): H 7.860 7.860 8.106 -0.246 RESID 51 (T): N 111.200 111.200 114.978 -3.778 RESID 51 (T): HA 5.490 5.490 4.719 0.771 RESID 51 (T): CA 62.300 62.300 62.737 -0.438 RESID 51 (T): CB 72.100 72.100 70.986 1.114 RESID 51 (T): H 7.390 7.390 7.646 -0.256 RESID 52 (F): N 131.000 131.000 127.818 3.182 RESID 52 (F): HA 5.630 5.630 5.257 0.373 RESID 52 (F): CA 57.300 57.300 56.551 0.749 RESID 52 (F): CB 42.600 42.600 41.858 0.742 RESID 52 (F): H 10.390 10.390 8.877 1.513 RESID 53 (T): N 117.400 117.400 121.412 -4.012 RESID 53 (T): HA 5.270 5.270 5.097 0.173 RESID 53 (T): CA 61.200 61.200 61.504 -0.304 RESID 53 (T): CB 71.000 71.000 70.144 0.856 RESID 53 (T): H 9.180 9.180 9.259 -0.079 RESID 54 (V): N 123.000 123.000 128.088 -5.088 RESID 54 (V): HA 4.460 4.460 4.398 0.062 RESID 54 (V): CA 58.100 58.100 60.963 -2.863 RESID 54 (V): CB 32.300 32.300 32.790 -0.490 RESID 54 (V): H 8.280 8.280 9.030 -0.750 RESID 55 (T): N 123.900 123.900 123.712 0.188 RESID 55 (T): HA 4.700 4.700 4.500 0.200 RESID 55 (T): CA 61.200 61.200 61.739 -0.539 RESID 55 (T): CB 70.700 70.700 69.986 0.714 RESID 55 (T): H 8.320 8.320 8.122 0.198 N HA C CA CB H RESID 3 (Y): 0.449 0.469 ----- 0.500 0.961 -0.436 RESID 4 (K): -0.051 0.576 ----- 0.017 0.702 0.487 RESID 5 (L): -2.507 0.365 ----- -0.578 -0.100 0.209 RESID 6 (V): -2.483 -0.038 ----- 1.006 1.327 -0.082 RESID 7 (I): -3.474 -0.320 ----- -0.042 -0.319 0.887 RESID 8 (N): 4.827 0.352 ----- -1.692 -1.748 0.096 RESID 9 (G): 2.666 ----- ----- 0.470 ----- 0.201 RESID 10 (K): 0.340 -0.009 ----- 0.367 0.266 0.819 RESID 11 (T): 0.292 0.009 ----- -0.864 0.856 1.209 RESID 12 (L): 0.820 -0.086 ----- 0.758 1.193 -0.218 RESID 13 (K): -1.416 0.536 ----- -1.333 -0.282 -0.228 RESID 14 (G): -0.819 ----- ----- -0.518 ----- 0.138 RESID 15 (E): -2.301 0.384 ----- -1.056 0.856 -0.039 RESID 16 (T): -7.464 0.183 ----- -0.603 0.556 -0.106 RESID 17 (T): -7.336 0.459 ----- -0.481 2.346 -0.381 RESID 18 (T): -2.018 -0.075 ----- 0.788 0.075 -0.420 RESID 19 (K): 4.752 0.372 ----- -0.507 -0.582 -0.335 RESID 20 (A): -0.204 0.303 ----- -0.607 2.703 1.036 RESID 21 (V): -3.635 0.218 ----- -1.431 0.052 -0.044 RESID 22 (D): 1.721 -0.188 ----- 0.256 0.656 -0.296 RESID 23 (A): -1.573 -0.252 ----- -0.405 -1.022 -0.457 RESID 24 (E): -0.143 -0.019 ----- 0.233 0.254 -0.079 RESID 25 (T): 4.174 -0.499 ----- 3.135 -0.709 0.654 RESID 26 (A): 0.750 -0.282 ----- 0.110 0.034 -0.909 RESID 27 (E): -0.879 -1.292 ----- -0.166 -0.205 0.167 RESID 28 (K): -2.984 -0.130 ----- 0.129 0.157 -0.399 RESID 29 (A): 0.770 0.158 ----- -0.136 -0.657 -0.194 RESID 30 (F): 2.505 0.356 ----- -2.776 -1.253 1.343 RESID 31 (K): 2.595 -0.003 ----- -0.844 0.001 0.329 RESID 32 (Q): 2.523 -0.064 ----- 0.016 -0.667 -0.567 RESID 33 (Y): -0.256 -0.079 ----- 0.530 -0.242 0.141 RESID 34 (A): 0.996 -0.184 ----- 0.797 -0.807 0.439 RESID 35 (N): 1.305 -0.083 ----- 1.737 0.699 -0.243 RESID 36 (D): 2.564 -0.213 ----- 0.644 -0.794 1.073 RESID 37 (N): -1.460 -0.243 ----- 1.179 1.412 -0.130 RESID 38 (G): -0.017 ----- ----- 0.301 ----- 0.118 RESID 39 (V): 0.728 -0.055 ----- 0.058 0.846 0.067 RESID 40 (D): 1.739 0.027 ----- -0.467 -1.222 0.368 RESID 41 (G): -2.738 ----- ----- 0.199 ----- -0.270 RESID 42 (V): -1.643 0.072 ----- 0.272 0.142 -0.247 RESID 43 (W): 6.109 0.097 ----- 1.757 -0.026 0.860 RESID 44 (T): -4.791 0.078 ----- -0.924 2.885 0.968 RESID 45 (Y): -6.902 -0.325 ----- 2.166 0.915 0.212 RESID 46 (D): 5.356 0.125 ----- 0.112 -0.829 -0.933 RESID 47 (D): 0.038 -0.685 ----- 1.278 1.824 -0.055 RESID 48 (A): -2.379 -0.316 ----- 2.090 -1.262 0.285 RESID 49 (T): -10.097 -0.061 ----- -0.321 1.614 -1.270 RESID 50 (K): 5.255 0.005 ----- -1.112 -1.261 -0.246 RESID 51 (T): -3.778 0.771 ----- -0.438 1.114 -0.256 RESID 52 (F): 3.182 0.373 ----- 0.749 0.742 1.513 RESID 53 (T): -4.012 0.173 ----- -0.304 0.856 -0.079 RESID 54 (V): -5.088 0.062 ----- -2.863 -0.490 -0.750 RESID 55 (T): 0.188 0.200 ----- -0.539 0.714 0.198 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 53 Average Difference: 0.487 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 58 Average Difference: -0.038 +/- 0.341 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: 1.083 ppm Count: 54 Average Difference: -0.011 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 50 Average Difference: -0.216 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 54 Average Difference: -0.082 +/- 0.580 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 5.018 0.032 RESID 2 (Q): CA 55.600 55.600 54.797 0.803 RESID 2 (Q): CB 30.700 30.700 31.528 -0.828 RESID 2 (Q): H 8.410 8.410 8.064 0.346 RESID 3 (Y): N 124.000 124.000 123.581 0.419 RESID 3 (Y): HA 5.360 5.360 5.103 0.257 RESID 3 (Y): CA 57.100 57.100 56.734 0.366 RESID 3 (Y): CB 43.600 43.600 40.483 3.117 RESID 3 (Y): H 9.070 9.070 8.240 0.830 RESID 4 (K): N 122.500 122.500 122.266 0.234 RESID 4 (K): HA 5.220 5.220 4.576 0.644 RESID 4 (K): CA 55.000 55.000 54.792 0.208 RESID 4 (K): CB 36.000 36.000 34.228 1.772 RESID 4 (K): H 9.100 9.100 8.453 0.647 RESID 5 (L): N 126.400 126.400 129.005 -2.605 RESID 5 (L): HA 4.970 4.970 4.931 0.039 RESID 5 (L): CA 52.800 52.800 53.789 -0.989 RESID 5 (L): CB 42.600 42.600 43.926 -1.326 RESID 5 (L): H 8.620 8.620 7.809 0.811 RESID 6 (V): N 127.000 127.000 128.440 -1.440 RESID 6 (V): HA 4.160 4.160 4.782 -0.622 RESID 6 (V): CA 62.300 62.300 60.882 1.418 RESID 6 (V): CB 32.700 32.700 33.984 -1.284 RESID 6 (V): H 9.190 9.190 8.430 0.760 RESID 7 (I): N 125.400 125.400 126.433 -1.033 RESID 7 (I): HA 4.090 4.090 4.278 -0.188 RESID 7 (I): CA 60.700 60.700 60.709 -0.009 RESID 7 (I): CB 39.000 39.000 39.021 -0.021 RESID 7 (I): H 8.800 8.800 8.211 0.589 RESID 8 (N): N 128.900 128.900 126.722 2.178 RESID 8 (N): HA 5.280 5.280 4.978 0.302 RESID 8 (N): CA 50.800 50.800 52.608 -1.808 RESID 8 (N): CB 38.100 38.100 38.681 -0.581 RESID 8 (N): H 8.990 8.990 8.277 0.713 RESID 9 (G): N 110.200 110.200 107.346 2.854 RESID 9 (G): CA 44.700 44.700 44.251 0.449 RESID 9 (G): H 7.920 7.920 8.023 -0.103 RESID 10 (K): N 120.700 120.700 120.993 -0.293 RESID 10 (K): HA 4.060 4.060 4.234 -0.174 RESID 10 (K): CA 59.200 59.200 58.129 1.071 RESID 10 (K): CB 32.900 32.900 33.097 -0.197 RESID 10 (K): H 9.520 9.520 8.783 0.737 RESID 11 (T): N 108.900 108.900 111.690 -2.790 RESID 11 (T): HA 4.360 4.360 4.364 -0.004 RESID 11 (T): CA 62.000 62.000 62.286 -0.286 RESID 11 (T): CB 69.800 69.800 69.561 0.239 RESID 11 (T): H 8.790 8.790 8.226 0.564 RESID 12 (L): N 125.700 125.700 123.257 2.443 RESID 12 (L): HA 4.440 4.440 4.465 -0.025 RESID 12 (L): CA 55.000 55.000 55.470 -0.470 RESID 12 (L): CB 43.300 43.300 44.813 -1.513 RESID 12 (L): H 7.580 7.580 7.550 0.030 RESID 13 (K): N 123.500 123.500 122.823 0.677 RESID 13 (K): HA 5.120 5.120 5.305 -0.185 RESID 13 (K): CA 53.900 53.900 55.044 -1.144 RESID 13 (K): CB 34.800 34.800 35.731 -0.931 RESID 13 (K): H 8.140 8.140 8.338 -0.198 RESID 14 (G): N 109.100 109.100 110.727 -1.627 RESID 14 (G): CA 45.200 45.200 45.788 -0.588 RESID 14 (G): H 8.340 8.340 8.286 0.054 RESID 15 (E): N 118.200 118.200 120.646 -2.446 RESID 15 (E): HA 5.600 5.600 5.424 0.176 RESID 15 (E): CA 54.500 54.500 55.216 -0.716 RESID 15 (E): CB 33.800 33.800 33.789 0.011 RESID 15 (E): H 8.390 8.390 8.443 -0.053 RESID 16 (T): N 115.600 115.600 120.677 -5.077 RESID 16 (T): HA 4.730 4.730 4.680 0.050 RESID 16 (T): CA 60.600 60.600 61.449 -0.849 RESID 16 (T): CB 69.500 69.500 69.160 0.340 RESID 16 (T): H 8.820 8.820 8.974 -0.154 RESID 17 (T): N 111.800 111.800 117.168 -5.368 RESID 17 (T): HA 5.790 5.790 5.340 0.450 RESID 17 (T): CA 59.800 59.800 60.876 -1.076 RESID 17 (T): CB 73.100 73.100 71.025 2.075 RESID 17 (T): H 8.140 8.140 8.305 -0.165 RESID 18 (T): N 115.100 115.100 116.304 -1.204 RESID 18 (T): HA 4.640 4.640 4.604 0.036 RESID 18 (T): CA 61.900 61.900 61.036 0.864 RESID 18 (T): CB 70.000 70.000 69.954 0.046 RESID 18 (T): H 8.930 8.930 8.371 0.559 RESID 19 (K): N 124.300 124.300 119.941 4.359 RESID 19 (K): HA 5.330 5.330 5.418 -0.088 RESID 19 (K): CA 55.000 55.000 54.628 0.372 RESID 19 (K): CB 33.800 33.800 35.691 -1.891 RESID 19 (K): H 7.950 7.950 8.213 -0.263 RESID 20 (A): N 124.600 124.600 123.731 0.869 RESID 20 (A): HA 4.780 4.780 4.652 0.128 RESID 20 (A): CA 50.900 50.900 51.907 -1.007 RESID 20 (A): CB 23.800 23.800 21.461 2.339 RESID 20 (A): H 9.110 9.110 7.944 1.166 RESID 21 (V): N 115.300 115.300 116.691 -1.391 RESID 21 (V): HA 4.110 4.110 4.098 0.012 RESID 21 (V): CA 63.300 63.300 64.661 -1.361 RESID 21 (V): CB 32.200 32.200 31.965 0.235 RESID 21 (V): H 8.480 8.480 8.438 0.042 RESID 22 (D): N 115.200 115.200 114.678 0.522 RESID 22 (D): HA 4.710 4.710 4.954 -0.244 RESID 22 (D): CA 52.400 52.400 52.695 -0.295 RESID 22 (D): CB 42.200 42.200 42.143 0.057 RESID 22 (D): H 7.310 7.310 7.701 -0.391 RESID 23 (A): N 121.000 121.000 122.414 -1.414 RESID 23 (A): HA 3.340 3.340 3.557 -0.217 RESID 23 (A): CA 54.900 54.900 54.896 0.004 RESID 23 (A): CB 17.500 17.500 18.330 -0.830 RESID 23 (A): H 8.370 8.370 8.759 -0.389 RESID 24 (E): N 118.900 118.900 119.245 -0.345 RESID 24 (E): HA 3.860 3.860 3.903 -0.043 RESID 24 (E): CA 59.700 59.700 59.478 0.222 RESID 24 (E): CB 29.100 29.100 29.053 0.047 RESID 24 (E): H 8.410 8.410 8.531 -0.121 RESID 25 (T): N 117.400 117.400 113.443 3.957 RESID 25 (T): HA 3.670 3.670 4.177 -0.507 RESID 25 (T): CA 66.800 66.800 64.123 2.677 RESID 25 (T): CB 68.000 68.000 68.911 -0.911 RESID 25 (T): H 8.380 8.380 7.680 0.700 RESID 26 (A): N 125.100 125.100 124.699 0.401 RESID 26 (A): HA 3.190 3.190 3.760 -0.570 RESID 26 (A): CA 55.000 55.000 55.157 -0.158 RESID 26 (A): CB 17.300 17.300 17.972 -0.672 RESID 26 (A): H 7.220 7.220 8.165 -0.945 RESID 27 (E): N 117.400 117.400 118.183 -0.783 RESID 27 (E): HA 2.590 2.590 3.949 -1.359 RESID 27 (E): CA 59.700 59.700 59.652 0.048 RESID 27 (E): CB 29.200 29.200 29.359 -0.159 RESID 27 (E): H 8.370 8.370 8.223 0.147 RESID 28 (K): N 116.300 116.300 118.263 -1.963 RESID 28 (K): HA 3.670 3.670 3.921 -0.251 RESID 28 (K): CA 59.600 59.600 58.755 0.845 RESID 28 (K): CB 32.200 32.200 32.240 -0.040 RESID 28 (K): H 7.170 7.170 7.708 -0.538 RESID 29 (A): N 122.000 122.000 122.216 -0.216 RESID 29 (A): HA 4.090 4.090 3.934 0.156 RESID 29 (A): CA 54.700 54.700 54.351 0.349 RESID 29 (A): CB 17.500 17.500 18.051 -0.551 RESID 29 (A): H 7.200 7.200 7.332 -0.132 RESID 30 (F): N 119.600 119.600 116.166 3.434 RESID 30 (F): HA 4.780 4.780 4.384 0.396 RESID 30 (F): CA 56.600 56.600 60.746 -4.146 RESID 30 (F): CB 37.400 37.400 38.668 -1.268 RESID 30 (F): H 8.610 8.610 7.348 1.262 RESID 31 (K): N 122.800 122.800 118.989 3.811 RESID 31 (K): HA 4.090 4.090 4.282 -0.192 RESID 31 (K): CA 59.700 59.700 59.327 0.373 RESID 31 (K): CB 31.600 31.600 32.014 -0.414 RESID 31 (K): H 9.030 9.030 7.823 1.207 RESID 32 (Q): N 119.600 119.600 116.952 2.648 RESID 32 (Q): HA 4.030 4.030 4.197 -0.167 RESID 32 (Q): CA 58.700 58.700 57.811 0.889 RESID 32 (Q): CB 28.100 28.100 28.903 -0.803 RESID 32 (Q): H 7.510 7.510 7.554 -0.044 RESID 33 (Y): N 120.400 120.400 120.384 0.016 RESID 33 (Y): HA 4.250 4.250 4.388 -0.138 RESID 33 (Y): CA 61.800 61.800 60.711 1.089 RESID 33 (Y): CB 38.700 38.700 39.644 -0.944 RESID 33 (Y): H 8.080 8.080 7.994 0.086 RESID 34 (A): N 122.300 122.300 120.645 1.655 RESID 34 (A): HA 3.780 3.780 3.871 -0.091 RESID 34 (A): CA 56.100 56.100 55.703 0.397 RESID 34 (A): CB 17.700 17.700 18.300 -0.600 RESID 34 (A): H 9.210 9.210 8.123 1.087 RESID 35 (N): N 117.700 117.700 115.597 2.103 RESID 35 (N): HA 4.460 4.460 4.511 -0.051 RESID 35 (N): CA 57.000 57.000 55.543 1.457 RESID 35 (N): CB 39.000 39.000 38.365 0.635 RESID 35 (N): H 8.390 8.390 8.164 0.226 RESID 36 (D): N 121.100 121.100 118.942 2.158 RESID 36 (D): HA 4.360 4.360 4.658 -0.298 RESID 36 (D): CA 56.700 56.700 54.962 1.738 RESID 36 (D): CB 40.000 40.000 41.325 -1.325 RESID 36 (D): H 8.830 8.830 8.021 0.809 RESID 37 (N): N 115.200 115.200 117.012 -1.812 RESID 37 (N): HA 4.610 4.610 4.792 -0.182 RESID 37 (N): CA 53.700 53.700 52.525 1.175 RESID 37 (N): CB 40.000 40.000 38.654 1.346 RESID 37 (N): H 7.390 7.390 7.635 -0.245 RESID 38 (G): N 108.200 108.200 108.734 -0.534 RESID 38 (G): CA 46.400 46.400 46.233 0.167 RESID 38 (G): H 7.800 7.800 7.749 0.051 RESID 39 (V): N 120.800 120.800 119.301 1.499 RESID 39 (V): HA 4.140 4.140 4.256 -0.116 RESID 39 (V): CA 61.700 61.700 60.544 1.156 RESID 39 (V): CB 33.300 33.300 33.573 -0.273 RESID 39 (V): H 8.120 8.120 7.807 0.313 RESID 40 (D): N 128.000 128.000 125.951 2.049 RESID 40 (D): HA 4.890 4.890 4.840 0.050 RESID 40 (D): CA 52.800 52.800 53.705 -0.905 RESID 40 (D): CB 43.100 43.100 42.754 0.346 RESID 40 (D): H 8.770 8.770 8.128 0.642 RESID 41 (G): N 107.100 107.100 109.080 -1.980 RESID 41 (G): CA 45.400 45.400 44.804 0.596 RESID 41 (G): H 7.910 7.910 7.866 0.044 RESID 42 (V): N 120.300 120.300 119.181 1.119 RESID 42 (V): HA 4.380 4.380 4.174 0.206 RESID 42 (V): CA 62.100 62.100 61.839 0.261 RESID 42 (V): CB 33.400 33.400 33.629 -0.229 RESID 42 (V): H 8.250 8.250 7.839 0.411 RESID 43 (W): N 130.700 130.700 123.581 7.119 RESID 43 (W): HA 5.360 5.360 4.955 0.405 RESID 43 (W): CA 57.600 57.600 55.975 1.625 RESID 43 (W): CB 30.200 30.200 30.002 0.198 RESID 43 (W): H 9.360 9.360 8.634 0.726 RESID 44 (T): N 114.500 114.500 118.587 -4.087 RESID 44 (T): HA 4.830 4.830 4.733 0.097 RESID 44 (T): CA 60.300 60.300 61.296 -0.996 RESID 44 (T): CB 72.100 72.100 69.051 3.049 RESID 44 (T): H 9.400 9.400 8.769 0.631 RESID 45 (Y): N 120.100 120.100 126.996 -6.896 RESID 45 (Y): HA 4.970 4.970 5.186 -0.216 RESID 45 (Y): CA 57.000 57.000 54.685 2.315 RESID 45 (Y): CB 41.600 41.600 40.371 1.229 RESID 45 (Y): H 8.580 8.580 8.282 0.298 RESID 46 (D): N 128.300 128.300 123.186 5.114 RESID 46 (D): HA 4.580 4.580 4.374 0.206 RESID 46 (D): CA 51.900 51.900 52.171 -0.271 RESID 46 (D): CB 43.100 43.100 43.962 -0.862 RESID 46 (D): H 7.580 7.580 8.537 -0.957 RESID 47 (D): N 124.800 124.800 125.351 -0.551 RESID 47 (D): HA 4.110 4.110 4.761 -0.651 RESID 47 (D): CA 56.500 56.500 55.053 1.447 RESID 47 (D): CB 42.100 42.100 41.022 1.078 RESID 47 (D): H 8.590 8.590 8.402 0.188 RESID 48 (A): N 119.700 119.700 122.085 -2.385 RESID 48 (A): HA 4.090 4.090 4.480 -0.390 RESID 48 (A): CA 55.000 55.000 53.858 1.142 RESID 48 (A): CB 18.300 18.300 20.137 -1.837 RESID 48 (A): H 8.340 8.340 7.946 0.394 RESID 49 (T): N 103.200 103.200 113.993 -10.793 RESID 49 (T): HA 4.390 4.390 4.501 -0.111 RESID 49 (T): CA 60.200 60.200 60.928 -0.728 RESID 49 (T): CB 70.000 70.000 69.240 0.760 RESID 49 (T): H 7.000 7.000 7.967 -0.967 RESID 50 (K): N 123.100 123.100 118.088 5.012 RESID 50 (K): HA 4.190 4.190 4.389 -0.199 RESID 50 (K): CA 56.600 56.600 57.499 -0.899 RESID 50 (K): CB 28.600 28.600 29.555 -0.955 RESID 50 (K): H 7.860 7.860 8.193 -0.333 RESID 51 (T): N 111.200 111.200 115.188 -3.988 RESID 51 (T): HA 5.490 5.490 4.863 0.627 RESID 51 (T): CA 62.300 62.300 62.202 0.098 RESID 51 (T): CB 72.100 72.100 72.504 -0.404 RESID 51 (T): H 7.390 7.390 7.742 -0.352 RESID 52 (F): N 131.000 131.000 125.125 5.875 RESID 52 (F): HA 5.630 5.630 5.120 0.510 RESID 52 (F): CA 57.300 57.300 56.457 0.843 RESID 52 (F): CB 42.600 42.600 41.921 0.679 RESID 52 (F): H 10.390 10.390 9.445 0.945 RESID 53 (T): N 117.400 117.400 120.583 -3.183 RESID 53 (T): HA 5.270 5.270 4.688 0.582 RESID 53 (T): CA 61.200 61.200 61.880 -0.680 RESID 53 (T): CB 71.000 71.000 70.566 0.434 RESID 53 (T): H 9.180 9.180 9.221 -0.041 RESID 54 (V): N 123.000 123.000 126.589 -3.589 RESID 54 (V): HA 4.460 4.460 4.569 -0.109 RESID 54 (V): CA 58.100 58.100 59.270 -1.170 RESID 54 (V): CB 32.300 32.300 33.930 -1.630 RESID 54 (V): H 8.280 8.280 7.856 0.424 RESID 55 (T): N 123.900 123.900 124.766 -0.866 RESID 55 (T): HA 4.700 4.700 4.541 0.159 RESID 55 (T): CA 61.200 61.200 61.677 -0.477 RESID 55 (T): CB 70.700 70.700 69.860 0.840 RESID 55 (T): H 8.320 8.320 8.499 -0.179 N HA C CA CB H RESID 3 (Y): 0.419 0.257 ----- 0.366 3.117 0.830 RESID 4 (K): 0.234 0.644 ----- 0.208 1.772 0.647 RESID 5 (L): -2.605 0.039 ----- -0.989 -1.326 0.811 RESID 6 (V): -1.440 -0.622 ----- 1.418 -1.284 0.760 RESID 7 (I): -1.033 -0.188 ----- -0.009 -0.021 0.589 RESID 8 (N): 2.178 0.302 ----- -1.808 -0.581 0.713 RESID 9 (G): 2.854 ----- ----- 0.449 ----- -0.103 RESID 10 (K): -0.293 -0.174 ----- 1.071 -0.197 0.737 RESID 11 (T): -2.790 -0.004 ----- -0.286 0.239 0.564 RESID 12 (L): 2.443 -0.025 ----- -0.470 -1.513 0.030 RESID 13 (K): 0.677 -0.185 ----- -1.144 -0.931 -0.198 RESID 14 (G): -1.627 ----- ----- -0.588 ----- 0.054 RESID 15 (E): -2.446 0.176 ----- -0.716 0.011 -0.053 RESID 16 (T): -5.077 0.050 ----- -0.849 0.340 -0.154 RESID 17 (T): -5.368 0.450 ----- -1.076 2.075 -0.165 RESID 18 (T): -1.204 0.036 ----- 0.864 0.046 0.559 RESID 19 (K): 4.359 -0.088 ----- 0.372 -1.891 -0.263 RESID 20 (A): 0.869 0.128 ----- -1.007 2.339 1.166 RESID 21 (V): -1.391 0.012 ----- -1.361 0.235 0.042 RESID 22 (D): 0.522 -0.244 ----- -0.295 0.057 -0.391 RESID 23 (A): -1.414 -0.217 ----- 0.004 -0.830 -0.389 RESID 24 (E): -0.345 -0.043 ----- 0.222 0.047 -0.121 RESID 25 (T): 3.957 -0.507 ----- 2.677 -0.911 0.700 RESID 26 (A): 0.401 -0.570 ----- -0.158 -0.672 -0.945 RESID 27 (E): -0.783 -1.359 ----- 0.048 -0.159 0.147 RESID 28 (K): -1.963 -0.251 ----- 0.845 -0.040 -0.538 RESID 29 (A): -0.216 0.156 ----- 0.349 -0.551 -0.132 RESID 30 (F): 3.434 0.396 ----- -4.146 -1.268 1.262 RESID 31 (K): 3.811 -0.192 ----- 0.373 -0.414 1.207 RESID 32 (Q): 2.648 -0.167 ----- 0.889 -0.803 -0.044 RESID 33 (Y): 0.016 -0.138 ----- 1.089 -0.944 0.086 RESID 34 (A): 1.655 -0.091 ----- 0.397 -0.600 1.087 RESID 35 (N): 2.103 -0.051 ----- 1.457 0.635 0.226 RESID 36 (D): 2.158 -0.298 ----- 1.738 -1.325 0.809 RESID 37 (N): -1.812 -0.182 ----- 1.175 1.346 -0.245 RESID 38 (G): -0.534 ----- ----- 0.167 ----- 0.051 RESID 39 (V): 1.499 -0.116 ----- 1.156 -0.273 0.313 RESID 40 (D): 2.049 0.050 ----- -0.905 0.346 0.642 RESID 41 (G): -1.980 ----- ----- 0.596 ----- 0.044 RESID 42 (V): 1.119 0.206 ----- 0.261 -0.229 0.411 RESID 43 (W): 7.119 0.405 ----- 1.625 0.198 0.726 RESID 44 (T): -4.087 0.097 ----- -0.996 3.049 0.631 RESID 45 (Y): -6.896 -0.216 ----- 2.315 1.229 0.298 RESID 46 (D): 5.114 0.206 ----- -0.271 -0.862 -0.957 RESID 47 (D): -0.551 -0.651 ----- 1.447 1.078 0.188 RESID 48 (A): -2.385 -0.390 ----- 1.142 -1.837 0.394 RESID 49 (T): -10.793 -0.111 ----- -0.728 0.760 -0.967 RESID 50 (K): 5.012 -0.199 ----- -0.899 -0.955 -0.333 RESID 51 (T): -3.988 0.627 ----- 0.098 -0.404 -0.352 RESID 52 (F): 5.875 0.510 ----- 0.843 0.679 0.945 RESID 53 (T): -3.183 0.582 ----- -0.680 0.434 -0.041 RESID 54 (V): -3.589 -0.109 ----- -1.170 -1.630 0.424 RESID 55 (T): -0.866 0.159 ----- -0.477 0.840 -0.179 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 53 Average Difference: 0.153 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 58 Average Difference: 0.024 +/- 0.357 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: 1.137 ppm Count: 54 Average Difference: -0.101 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 50 Average Difference: 0.048 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 54 Average Difference: -0.220 +/- 0.541 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.792 0.258 RESID 2 (Q): CA 55.600 55.600 55.654 -0.054 RESID 2 (Q): CB 30.700 30.700 31.784 -1.084 RESID 2 (Q): H 8.410 8.410 7.908 0.502 RESID 3 (Y): N 124.000 124.000 123.145 0.855 RESID 3 (Y): HA 5.360 5.360 4.939 0.421 RESID 3 (Y): CA 57.100 57.100 56.668 0.432 RESID 3 (Y): CB 43.600 43.600 42.308 1.292 RESID 3 (Y): H 9.070 9.070 8.755 0.315 RESID 4 (K): N 122.500 122.500 122.075 0.425 RESID 4 (K): HA 5.220 5.220 4.659 0.561 RESID 4 (K): CA 55.000 55.000 55.002 -0.002 RESID 4 (K): CB 36.000 36.000 35.465 0.534 RESID 4 (K): H 9.100 9.100 8.503 0.597 RESID 5 (L): N 126.400 126.400 128.520 -2.120 RESID 5 (L): HA 4.970 4.970 5.012 -0.042 RESID 5 (L): CA 52.800 52.800 53.306 -0.506 RESID 5 (L): CB 42.600 42.600 43.399 -0.799 RESID 5 (L): H 8.620 8.620 8.508 0.112 RESID 6 (V): N 127.000 127.000 128.729 -1.729 RESID 6 (V): HA 4.160 4.160 4.268 -0.108 RESID 6 (V): CA 62.300 62.300 62.006 0.294 RESID 6 (V): CB 32.700 32.700 33.196 -0.496 RESID 6 (V): H 9.190 9.190 9.031 0.159 RESID 7 (I): N 125.400 125.400 127.383 -1.983 RESID 7 (I): HA 4.090 4.090 4.436 -0.346 RESID 7 (I): CA 60.700 60.700 60.376 0.324 RESID 7 (I): CB 39.000 39.000 39.841 -0.841 RESID 7 (I): H 8.800 8.800 7.780 1.020 RESID 8 (N): N 128.900 128.900 124.826 4.074 RESID 8 (N): HA 5.280 5.280 5.024 0.256 RESID 8 (N): CA 50.800 50.800 52.493 -1.693 RESID 8 (N): CB 38.100 38.100 39.538 -1.438 RESID 8 (N): H 8.990 8.990 8.877 0.113 RESID 9 (G): N 110.200 110.200 108.146 2.054 RESID 9 (G): CA 44.700 44.700 44.241 0.459 RESID 9 (G): H 7.920 7.920 7.690 0.230 RESID 10 (K): N 120.700 120.700 120.576 0.124 RESID 10 (K): HA 4.060 4.060 4.222 -0.162 RESID 10 (K): CA 59.200 59.200 58.362 0.838 RESID 10 (K): CB 32.900 32.900 32.812 0.088 RESID 10 (K): H 9.520 9.520 8.560 0.960 RESID 11 (T): N 108.900 108.900 109.951 -1.051 RESID 11 (T): HA 4.360 4.360 4.318 0.042 RESID 11 (T): CA 62.000 62.000 62.249 -0.249 RESID 11 (T): CB 69.800 69.800 69.702 0.098 RESID 11 (T): H 8.790 8.790 7.914 0.876 RESID 12 (L): N 125.700 125.700 124.374 1.326 RESID 12 (L): HA 4.440 4.440 4.427 0.013 RESID 12 (L): CA 55.000 55.000 54.773 0.227 RESID 12 (L): CB 43.300 43.300 42.578 0.722 RESID 12 (L): H 7.580 7.580 8.053 -0.473 RESID 13 (K): N 123.500 123.500 123.609 -0.109 RESID 13 (K): HA 5.120 5.120 4.537 0.583 RESID 13 (K): CA 53.900 53.900 55.533 -1.633 RESID 13 (K): CB 34.800 34.800 35.620 -0.820 RESID 13 (K): H 8.140 8.140 8.468 -0.328 RESID 14 (G): N 109.100 109.100 109.729 -0.629 RESID 14 (G): CA 45.200 45.200 45.657 -0.457 RESID 14 (G): H 8.340 8.340 8.514 -0.174 RESID 15 (E): N 118.200 118.200 120.259 -2.059 RESID 15 (E): HA 5.600 5.600 5.185 0.415 RESID 15 (E): CA 54.500 54.500 55.492 -0.992 RESID 15 (E): CB 33.800 33.800 33.176 0.624 RESID 15 (E): H 8.390 8.390 8.405 -0.015 RESID 16 (T): N 115.600 115.600 119.143 -3.543 RESID 16 (T): HA 4.730 4.730 4.686 0.044 RESID 16 (T): CA 60.600 60.600 61.106 -0.506 RESID 16 (T): CB 69.500 69.500 69.418 0.082 RESID 16 (T): H 8.820 8.820 8.818 0.002 RESID 17 (T): N 111.800 111.800 118.501 -6.701 RESID 17 (T): HA 5.790 5.790 5.050 0.740 RESID 17 (T): CA 59.800 59.800 60.674 -0.874 RESID 17 (T): CB 73.100 73.100 70.452 2.648 RESID 17 (T): H 8.140 8.140 8.616 -0.476 RESID 18 (T): N 115.100 115.100 117.854 -2.754 RESID 18 (T): HA 4.640 4.640 4.687 -0.047 RESID 18 (T): CA 61.900 61.900 61.218 0.682 RESID 18 (T): CB 70.000 70.000 70.701 -0.701 RESID 18 (T): H 8.930 8.930 8.941 -0.011 RESID 19 (K): N 124.300 124.300 119.615 4.685 RESID 19 (K): HA 5.330 5.330 4.997 0.333 RESID 19 (K): CA 55.000 55.000 54.940 0.060 RESID 19 (K): CB 33.800 33.800 34.845 -1.045 RESID 19 (K): H 7.950 7.950 8.272 -0.322 RESID 20 (A): N 124.600 124.600 124.034 0.566 RESID 20 (A): HA 4.780 4.780 4.648 0.132 RESID 20 (A): CA 50.900 50.900 51.802 -0.902 RESID 20 (A): CB 23.800 23.800 21.742 2.058 RESID 20 (A): H 9.110 9.110 7.917 1.193 RESID 21 (V): N 115.300 115.300 117.849 -2.549 RESID 21 (V): HA 4.110 4.110 3.956 0.154 RESID 21 (V): CA 63.300 63.300 65.037 -1.737 RESID 21 (V): CB 32.200 32.200 31.607 0.593 RESID 21 (V): H 8.480 8.480 8.458 0.022 RESID 22 (D): N 115.200 115.200 113.089 2.111 RESID 22 (D): HA 4.710 4.710 4.936 -0.226 RESID 22 (D): CA 52.400 52.400 52.295 0.104 RESID 22 (D): CB 42.200 42.200 42.593 -0.393 RESID 22 (D): H 7.310 7.310 7.584 -0.274 RESID 23 (A): N 121.000 121.000 122.613 -1.613 RESID 23 (A): HA 3.340 3.340 3.168 0.172 RESID 23 (A): CA 54.900 54.900 55.272 -0.372 RESID 23 (A): CB 17.500 17.500 18.427 -0.927 RESID 23 (A): H 8.370 8.370 8.687 -0.317 RESID 24 (E): N 118.900 118.900 118.258 0.642 RESID 24 (E): HA 3.860 3.860 3.886 -0.026 RESID 24 (E): CA 59.700 59.700 59.256 0.444 RESID 24 (E): CB 29.100 29.100 28.922 0.178 RESID 24 (E): H 8.410 8.410 8.619 -0.209 RESID 25 (T): N 117.400 117.400 114.601 2.799 RESID 25 (T): HA 3.670 3.670 4.062 -0.392 RESID 25 (T): CA 66.800 66.800 65.365 1.435 RESID 25 (T): CB 68.000 68.000 68.457 -0.457 RESID 25 (T): H 8.380 8.380 7.878 0.502 RESID 26 (A): N 125.100 125.100 123.870 1.230 RESID 26 (A): HA 3.190 3.190 3.606 -0.416 RESID 26 (A): CA 55.000 55.000 53.864 1.136 RESID 26 (A): CB 17.300 17.300 17.637 -0.337 RESID 26 (A): H 7.220 7.220 7.200 0.020 RESID 27 (E): N 117.400 117.400 119.441 -2.041 RESID 27 (E): HA 2.590 2.590 3.756 -1.166 RESID 27 (E): CA 59.700 59.700 60.130 -0.430 RESID 27 (E): CB 29.200 29.200 29.299 -0.099 RESID 27 (E): H 8.370 8.370 8.387 -0.017 RESID 28 (K): N 116.300 116.300 119.170 -2.870 RESID 28 (K): HA 3.670 3.670 3.814 -0.144 RESID 28 (K): CA 59.600 59.600 59.468 0.132 RESID 28 (K): CB 32.200 32.200 32.138 0.062 RESID 28 (K): H 7.170 7.170 7.518 -0.348 RESID 29 (A): N 122.000 122.000 122.293 -0.293 RESID 29 (A): HA 4.090 4.090 3.995 0.095 RESID 29 (A): CA 54.700 54.700 54.865 -0.165 RESID 29 (A): CB 17.500 17.500 17.876 -0.376 RESID 29 (A): H 7.200 7.200 7.165 0.035 RESID 30 (F): N 119.600 119.600 117.290 2.310 RESID 30 (F): HA 4.780 4.780 4.282 0.498 RESID 30 (F): CA 56.600 56.600 60.335 -3.735 RESID 30 (F): CB 37.400 37.400 38.434 -1.034 RESID 30 (F): H 8.610 8.610 8.044 0.566 RESID 31 (K): N 122.800 122.800 118.747 4.053 RESID 31 (K): HA 4.090 4.090 4.114 -0.024 RESID 31 (K): CA 59.700 59.700 59.544 0.156 RESID 31 (K): CB 31.600 31.600 31.938 -0.338 RESID 31 (K): H 9.030 9.030 8.452 0.578 RESID 32 (Q): N 119.600 119.600 119.105 0.495 RESID 32 (Q): HA 4.030 4.030 4.008 0.022 RESID 32 (Q): CA 58.700 58.700 59.089 -0.389 RESID 32 (Q): CB 28.100 28.100 28.648 -0.548 RESID 32 (Q): H 7.510 7.510 8.529 -1.019 RESID 33 (Y): N 120.400 120.400 119.040 1.360 RESID 33 (Y): HA 4.250 4.250 4.744 -0.494 RESID 33 (Y): CA 61.800 61.800 59.471 2.329 RESID 33 (Y): CB 38.700 38.700 38.508 0.192 RESID 33 (Y): H 8.080 8.080 7.931 0.149 RESID 34 (A): N 122.300 122.300 122.909 -0.609 RESID 34 (A): HA 3.780 3.780 4.070 -0.290 RESID 34 (A): CA 56.100 56.100 55.074 1.026 RESID 34 (A): CB 17.700 17.700 18.588 -0.888 RESID 34 (A): H 9.210 9.210 8.200 1.010 RESID 35 (N): N 117.700 117.700 117.772 -0.072 RESID 35 (N): HA 4.460 4.460 4.470 -0.010 RESID 35 (N): CA 57.000 57.000 55.918 1.082 RESID 35 (N): CB 39.000 39.000 38.048 0.952 RESID 35 (N): H 8.390 8.390 7.958 0.432 RESID 36 (D): N 121.100 121.100 120.236 0.864 RESID 36 (D): HA 4.360 4.360 4.425 -0.065 RESID 36 (D): CA 56.700 56.700 56.742 -0.042 RESID 36 (D): CB 40.000 40.000 40.161 -0.161 RESID 36 (D): H 8.830 8.830 7.962 0.868 RESID 37 (N): N 115.200 115.200 114.781 0.419 RESID 37 (N): HA 4.610 4.610 4.753 -0.143 RESID 37 (N): CA 53.700 53.700 52.504 1.196 RESID 37 (N): CB 40.000 40.000 39.134 0.866 RESID 37 (N): H 7.390 7.390 7.380 0.010 RESID 38 (G): N 108.200 108.200 108.929 -0.729 RESID 38 (G): CA 46.400 46.400 46.118 0.282 RESID 38 (G): H 7.800 7.800 8.087 -0.287 RESID 39 (V): N 120.800 120.800 121.273 -0.473 RESID 39 (V): HA 4.140 4.140 4.273 -0.133 RESID 39 (V): CA 61.700 61.700 60.608 1.093 RESID 39 (V): CB 33.300 33.300 33.062 0.238 RESID 39 (V): H 8.120 8.120 8.079 0.041 RESID 40 (D): N 128.000 128.000 126.522 1.478 RESID 40 (D): HA 4.890 4.890 4.882 0.008 RESID 40 (D): CA 52.800 52.800 53.162 -0.362 RESID 40 (D): CB 43.100 43.100 43.580 -0.479 RESID 40 (D): H 8.770 8.770 8.266 0.504 RESID 41 (G): N 107.100 107.100 109.161 -2.061 RESID 41 (G): CA 45.400 45.400 45.257 0.143 RESID 41 (G): H 7.910 7.910 8.343 -0.433 RESID 42 (V): N 120.300 120.300 120.193 0.107 RESID 42 (V): HA 4.380 4.380 4.563 -0.183 RESID 42 (V): CA 62.100 62.100 61.292 0.808 RESID 42 (V): CB 33.400 33.400 34.046 -0.646 RESID 42 (V): H 8.250 8.250 8.614 -0.364 RESID 43 (W): N 130.700 130.700 121.947 8.753 RESID 43 (W): HA 5.360 5.360 5.363 -0.003 RESID 43 (W): CA 57.600 57.600 56.462 1.138 RESID 43 (W): CB 30.200 30.200 31.115 -0.915 RESID 43 (W): H 9.360 9.360 8.713 0.647 RESID 44 (T): N 114.500 114.500 119.748 -5.248 RESID 44 (T): HA 4.830 4.830 4.578 0.252 RESID 44 (T): CA 60.300 60.300 61.645 -1.345 RESID 44 (T): CB 72.100 72.100 69.124 2.976 RESID 44 (T): H 9.400 9.400 8.610 0.790 RESID 45 (Y): N 120.100 120.100 128.843 -8.743 RESID 45 (Y): HA 4.970 4.970 5.017 -0.047 RESID 45 (Y): CA 57.000 57.000 55.111 1.889 RESID 45 (Y): CB 41.600 41.600 40.440 1.160 RESID 45 (Y): H 8.580 8.580 8.290 0.290 RESID 46 (D): N 128.300 128.300 126.558 1.742 RESID 46 (D): HA 4.580 4.580 4.426 0.154 RESID 46 (D): CA 51.900 51.900 51.538 0.361 RESID 46 (D): CB 43.100 43.100 43.845 -0.745 RESID 46 (D): H 7.580 7.580 7.851 -0.271 RESID 47 (D): N 124.800 124.800 124.701 0.099 RESID 47 (D): HA 4.110 4.110 4.614 -0.504 RESID 47 (D): CA 56.500 56.500 55.026 1.474 RESID 47 (D): CB 42.100 42.100 40.514 1.586 RESID 47 (D): H 8.590 8.590 8.429 0.161 RESID 48 (A): N 119.700 119.700 121.637 -1.937 RESID 48 (A): HA 4.090 4.090 4.416 -0.326 RESID 48 (A): CA 55.000 55.000 53.875 1.125 RESID 48 (A): CB 18.300 18.300 20.170 -1.870 RESID 48 (A): H 8.340 8.340 7.527 0.813 RESID 49 (T): N 103.200 103.200 110.696 -7.496 RESID 49 (T): HA 4.390 4.390 4.312 0.078 RESID 49 (T): CA 60.200 60.200 60.911 -0.711 RESID 49 (T): CB 70.000 70.000 68.612 1.388 RESID 49 (T): H 7.000 7.000 8.397 -1.397 RESID 50 (K): N 123.100 123.100 117.609 5.491 RESID 50 (K): HA 4.190 4.190 4.383 -0.193 RESID 50 (K): CA 56.600 56.600 57.436 -0.836 RESID 50 (K): CB 28.600 28.600 29.334 -0.734 RESID 50 (K): H 7.860 7.860 7.936 -0.076 RESID 51 (T): N 111.200 111.200 115.715 -4.515 RESID 51 (T): HA 5.490 5.490 4.682 0.808 RESID 51 (T): CA 62.300 62.300 62.856 -0.556 RESID 51 (T): CB 72.100 72.100 71.158 0.942 RESID 51 (T): H 7.390 7.390 7.649 -0.259 RESID 52 (F): N 131.000 131.000 128.264 2.736 RESID 52 (F): HA 5.630 5.630 5.222 0.408 RESID 52 (F): CA 57.300 57.300 56.618 0.682 RESID 52 (F): CB 42.600 42.600 40.343 2.257 RESID 52 (F): H 10.390 10.390 9.018 1.372 RESID 53 (T): N 117.400 117.400 121.118 -3.718 RESID 53 (T): HA 5.270 5.270 5.192 0.078 RESID 53 (T): CA 61.200 61.200 61.284 -0.084 RESID 53 (T): CB 71.000 71.000 70.376 0.624 RESID 53 (T): H 9.180 9.180 8.651 0.529 RESID 54 (V): N 123.000 123.000 127.089 -4.089 RESID 54 (V): HA 4.460 4.460 4.358 0.102 RESID 54 (V): CA 58.100 58.100 60.421 -2.321 RESID 54 (V): CB 32.300 32.300 32.798 -0.499 RESID 54 (V): H 8.280 8.280 8.876 -0.596 RESID 55 (T): N 123.900 123.900 123.795 0.105 RESID 55 (T): HA 4.700 4.700 4.424 0.276 RESID 55 (T): CA 61.200 61.200 62.123 -0.923 RESID 55 (T): CB 70.700 70.700 69.426 1.274 RESID 55 (T): H 8.320 8.320 8.566 -0.246 N HA C CA CB H RESID 3 (Y): 0.855 0.421 ----- 0.432 1.292 0.315 RESID 4 (K): 0.425 0.561 ----- -0.002 0.534 0.597 RESID 5 (L): -2.120 -0.042 ----- -0.506 -0.799 0.112 RESID 6 (V): -1.729 -0.108 ----- 0.294 -0.496 0.159 RESID 7 (I): -1.983 -0.346 ----- 0.324 -0.841 1.020 RESID 8 (N): 4.074 0.256 ----- -1.693 -1.438 0.113 RESID 9 (G): 2.054 ----- ----- 0.459 ----- 0.230 RESID 10 (K): 0.124 -0.162 ----- 0.838 0.088 0.960 RESID 11 (T): -1.051 0.042 ----- -0.249 0.098 0.876 RESID 12 (L): 1.326 0.013 ----- 0.227 0.722 -0.473 RESID 13 (K): -0.109 0.583 ----- -1.633 -0.820 -0.328 RESID 14 (G): -0.629 ----- ----- -0.457 ----- -0.174 RESID 15 (E): -2.059 0.415 ----- -0.992 0.624 -0.015 RESID 16 (T): -3.543 0.044 ----- -0.506 0.082 0.002 RESID 17 (T): -6.701 0.740 ----- -0.874 2.648 -0.476 RESID 18 (T): -2.754 -0.047 ----- 0.682 -0.701 -0.011 RESID 19 (K): 4.685 0.333 ----- 0.060 -1.045 -0.322 RESID 20 (A): 0.566 0.132 ----- -0.902 2.058 1.193 RESID 21 (V): -2.549 0.154 ----- -1.737 0.593 0.022 RESID 22 (D): 2.111 -0.226 ----- 0.104 -0.393 -0.274 RESID 23 (A): -1.613 0.172 ----- -0.372 -0.927 -0.317 RESID 24 (E): 0.642 -0.026 ----- 0.444 0.178 -0.209 RESID 25 (T): 2.799 -0.392 ----- 1.435 -0.457 0.502 RESID 26 (A): 1.230 -0.416 ----- 1.136 -0.337 0.020 RESID 27 (E): -2.041 -1.166 ----- -0.430 -0.099 -0.017 RESID 28 (K): -2.870 -0.144 ----- 0.132 0.062 -0.348 RESID 29 (A): -0.293 0.095 ----- -0.165 -0.376 0.035 RESID 30 (F): 2.310 0.498 ----- -3.735 -1.034 0.566 RESID 31 (K): 4.053 -0.024 ----- 0.156 -0.338 0.578 RESID 32 (Q): 0.495 0.022 ----- -0.389 -0.548 -1.019 RESID 33 (Y): 1.360 -0.494 ----- 2.329 0.192 0.149 RESID 34 (A): -0.609 -0.290 ----- 1.026 -0.888 1.010 RESID 35 (N): -0.072 -0.010 ----- 1.082 0.952 0.432 RESID 36 (D): 0.864 -0.065 ----- -0.042 -0.161 0.868 RESID 37 (N): 0.419 -0.143 ----- 1.196 0.866 0.010 RESID 38 (G): -0.729 ----- ----- 0.282 ----- -0.287 RESID 39 (V): -0.473 -0.133 ----- 1.093 0.238 0.041 RESID 40 (D): 1.478 0.008 ----- -0.362 -0.479 0.504 RESID 41 (G): -2.061 ----- ----- 0.143 ----- -0.433 RESID 42 (V): 0.107 -0.183 ----- 0.808 -0.646 -0.364 RESID 43 (W): 8.753 -0.003 ----- 1.138 -0.915 0.647 RESID 44 (T): -5.248 0.252 ----- -1.345 2.976 0.790 RESID 45 (Y): -8.743 -0.047 ----- 1.889 1.160 0.290 RESID 46 (D): 1.742 0.154 ----- 0.361 -0.745 -0.271 RESID 47 (D): 0.099 -0.504 ----- 1.474 1.586 0.161 RESID 48 (A): -1.937 -0.326 ----- 1.125 -1.870 0.813 RESID 49 (T): -7.496 0.078 ----- -0.711 1.388 -1.397 RESID 50 (K): 5.491 -0.193 ----- -0.836 -0.734 -0.076 RESID 51 (T): -4.515 0.808 ----- -0.556 0.942 -0.259 RESID 52 (F): 2.736 0.408 ----- 0.682 2.257 1.372 RESID 53 (T): -3.718 0.078 ----- -0.084 0.624 0.529 RESID 54 (V): -4.089 0.102 ----- -2.321 -0.499 -0.596 RESID 55 (T): 0.105 0.276 ----- -0.923 1.274 -0.246 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 53 Average Difference: 0.393 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 58 Average Difference: -0.037 +/- 0.341 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: 54 Average Difference: 0.010 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 50 Average Difference: -0.095 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 54 Average Difference: -0.139 +/- 0.550 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.615 0.435 RESID 2 (Q): CA 55.600 55.600 55.594 0.005 RESID 2 (Q): CB 30.700 30.700 31.652 -0.952 RESID 2 (Q): H 8.410 8.410 7.925 0.485 RESID 3 (Y): N 124.000 124.000 122.257 1.743 RESID 3 (Y): HA 5.360 5.360 5.356 0.004 RESID 3 (Y): CA 57.100 57.100 56.172 0.928 RESID 3 (Y): CB 43.600 43.600 42.539 1.061 RESID 3 (Y): H 9.070 9.070 8.975 0.095 RESID 4 (K): N 122.500 122.500 118.713 3.787 RESID 4 (K): HA 5.220 5.220 4.830 0.390 RESID 4 (K): CA 55.000 55.000 54.653 0.347 RESID 4 (K): CB 36.000 36.000 37.196 -1.196 RESID 4 (K): H 9.100 9.100 8.846 0.254 RESID 5 (L): N 126.400 126.400 122.966 3.434 RESID 5 (L): HA 4.970 4.970 4.628 0.342 RESID 5 (L): CA 52.800 52.800 53.483 -0.683 RESID 5 (L): CB 42.600 42.600 44.221 -1.621 RESID 5 (L): H 8.620 8.620 8.191 0.429 RESID 6 (V): N 127.000 127.000 127.869 -0.869 RESID 6 (V): HA 4.160 4.160 4.135 0.025 RESID 6 (V): CA 62.300 62.300 62.530 -0.230 RESID 6 (V): CB 32.700 32.700 32.437 0.263 RESID 6 (V): H 9.190 9.190 8.315 0.875 RESID 7 (I): N 125.400 125.400 128.916 -3.516 RESID 7 (I): HA 4.090 4.090 4.305 -0.215 RESID 7 (I): CA 60.700 60.700 61.012 -0.312 RESID 7 (I): CB 39.000 39.000 36.979 2.021 RESID 7 (I): H 8.800 8.800 8.778 0.022 RESID 8 (N): N 128.900 128.900 125.651 3.249 RESID 8 (N): HA 5.280 5.280 4.948 0.332 RESID 8 (N): CA 50.800 50.800 52.567 -1.767 RESID 8 (N): CB 38.100 38.100 38.694 -0.594 RESID 8 (N): H 8.990 8.990 7.970 1.020 RESID 9 (G): N 110.200 110.200 108.418 1.782 RESID 9 (G): CA 44.700 44.700 44.662 0.038 RESID 9 (G): H 7.920 7.920 7.547 0.373 RESID 10 (K): N 120.700 120.700 120.316 0.384 RESID 10 (K): HA 4.060 4.060 4.288 -0.228 RESID 10 (K): CA 59.200 59.200 58.107 1.093 RESID 10 (K): CB 32.900 32.900 33.248 -0.348 RESID 10 (K): H 9.520 9.520 8.557 0.963 RESID 11 (T): N 108.900 108.900 113.127 -4.227 RESID 11 (T): HA 4.360 4.360 4.470 -0.110 RESID 11 (T): CA 62.000 62.000 61.615 0.385 RESID 11 (T): CB 69.800 69.800 69.323 0.477 RESID 11 (T): H 8.790 8.790 8.226 0.564 RESID 12 (L): N 125.700 125.700 124.075 1.625 RESID 12 (L): HA 4.440 4.440 4.576 -0.136 RESID 12 (L): CA 55.000 55.000 55.032 -0.032 RESID 12 (L): CB 43.300 43.300 44.174 -0.874 RESID 12 (L): H 7.580 7.580 7.643 -0.063 RESID 13 (K): N 123.500 123.500 123.471 0.029 RESID 13 (K): HA 5.120 5.120 5.645 -0.525 RESID 13 (K): CA 53.900 53.900 54.411 -0.511 RESID 13 (K): CB 34.800 34.800 35.546 -0.746 RESID 13 (K): H 8.140 8.140 8.326 -0.186 RESID 14 (G): N 109.100 109.100 109.401 -0.301 RESID 14 (G): CA 45.200 45.200 45.458 -0.258 RESID 14 (G): H 8.340 8.340 8.195 0.145 RESID 15 (E): N 118.200 118.200 120.541 -2.341 RESID 15 (E): HA 5.600 5.600 5.116 0.484 RESID 15 (E): CA 54.500 54.500 55.224 -0.724 RESID 15 (E): CB 33.800 33.800 32.880 0.920 RESID 15 (E): H 8.390 8.390 8.495 -0.105 RESID 16 (T): N 115.600 115.600 118.965 -3.365 RESID 16 (T): HA 4.730 4.730 4.589 0.141 RESID 16 (T): CA 60.600 60.600 60.909 -0.309 RESID 16 (T): CB 69.500 69.500 69.414 0.086 RESID 16 (T): H 8.820 8.820 8.429 0.391 RESID 17 (T): N 111.800 111.800 117.489 -5.689 RESID 17 (T): HA 5.790 5.790 5.035 0.755 RESID 17 (T): CA 59.800 59.800 60.400 -0.600 RESID 17 (T): CB 73.100 73.100 70.507 2.593 RESID 17 (T): H 8.140 8.140 8.308 -0.168 RESID 18 (T): N 115.100 115.100 120.377 -5.277 RESID 18 (T): HA 4.640 4.640 4.688 -0.048 RESID 18 (T): CA 61.900 61.900 61.683 0.217 RESID 18 (T): CB 70.000 70.000 71.603 -1.603 RESID 18 (T): H 8.930 8.930 8.471 0.459 RESID 19 (K): N 124.300 124.300 121.993 2.307 RESID 19 (K): HA 5.330 5.330 4.699 0.631 RESID 19 (K): CA 55.000 55.000 55.570 -0.570 RESID 19 (K): CB 33.800 33.800 34.054 -0.254 RESID 19 (K): H 7.950 7.950 8.444 -0.494 RESID 20 (A): N 124.600 124.600 124.001 0.599 RESID 20 (A): HA 4.780 4.780 4.591 0.189 RESID 20 (A): CA 50.900 50.900 51.966 -1.066 RESID 20 (A): CB 23.800 23.800 21.455 2.345 RESID 20 (A): H 9.110 9.110 8.171 0.939 RESID 21 (V): N 115.300 115.300 118.836 -3.536 RESID 21 (V): HA 4.110 4.110 3.918 0.192 RESID 21 (V): CA 63.300 63.300 64.877 -1.577 RESID 21 (V): CB 32.200 32.200 31.837 0.363 RESID 21 (V): H 8.480 8.480 8.448 0.032 RESID 22 (D): N 115.200 115.200 113.432 1.768 RESID 22 (D): HA 4.710 4.710 4.953 -0.243 RESID 22 (D): CA 52.400 52.400 52.529 -0.129 RESID 22 (D): CB 42.200 42.200 41.966 0.234 RESID 22 (D): H 7.310 7.310 7.656 -0.346 RESID 23 (A): N 121.000 121.000 122.099 -1.099 RESID 23 (A): HA 3.340 3.340 3.644 -0.304 RESID 23 (A): CA 54.900 54.900 54.920 -0.020 RESID 23 (A): CB 17.500 17.500 18.372 -0.872 RESID 23 (A): H 8.370 8.370 8.886 -0.516 RESID 24 (E): N 118.900 118.900 117.815 1.085 RESID 24 (E): HA 3.860 3.860 3.848 0.012 RESID 24 (E): CA 59.700 59.700 59.436 0.264 RESID 24 (E): CB 29.100 29.100 28.906 0.194 RESID 24 (E): H 8.410 8.410 8.362 0.048 RESID 25 (T): N 117.400 117.400 113.285 4.115 RESID 25 (T): HA 3.670 3.670 4.171 -0.501 RESID 25 (T): CA 66.800 66.800 64.278 2.522 RESID 25 (T): CB 68.000 68.000 68.867 -0.867 RESID 25 (T): H 8.380 8.380 8.105 0.275 RESID 26 (A): N 125.100 125.100 124.664 0.436 RESID 26 (A): HA 3.190 3.190 3.563 -0.373 RESID 26 (A): CA 55.000 55.000 54.700 0.300 RESID 26 (A): CB 17.300 17.300 17.814 -0.514 RESID 26 (A): H 7.220 7.220 7.834 -0.614 RESID 27 (E): N 117.400 117.400 119.156 -1.756 RESID 27 (E): HA 2.590 2.590 3.394 -0.804 RESID 27 (E): CA 59.700 59.700 59.870 -0.170 RESID 27 (E): CB 29.200 29.200 29.390 -0.190 RESID 27 (E): H 8.370 8.370 8.460 -0.090 RESID 28 (K): N 116.300 116.300 118.668 -2.368 RESID 28 (K): HA 3.670 3.670 3.770 -0.100 RESID 28 (K): CA 59.600 59.600 59.166 0.434 RESID 28 (K): CB 32.200 32.200 31.771 0.429 RESID 28 (K): H 7.170 7.170 7.577 -0.407 RESID 29 (A): N 122.000 122.000 122.419 -0.419 RESID 29 (A): HA 4.090 4.090 3.982 0.108 RESID 29 (A): CA 54.700 54.700 54.772 -0.072 RESID 29 (A): CB 17.500 17.500 17.848 -0.348 RESID 29 (A): H 7.200 7.200 7.113 0.087 RESID 30 (F): N 119.600 119.600 116.482 3.118 RESID 30 (F): HA 4.780 4.780 4.219 0.561 RESID 30 (F): CA 56.600 56.600 60.665 -4.065 RESID 30 (F): CB 37.400 37.400 38.196 -0.796 RESID 30 (F): H 8.610 8.610 7.875 0.735 RESID 31 (K): N 122.800 122.800 117.595 5.205 RESID 31 (K): HA 4.090 4.090 3.936 0.154 RESID 31 (K): CA 59.700 59.700 58.945 0.755 RESID 31 (K): CB 31.600 31.600 31.864 -0.264 RESID 31 (K): H 9.030 9.030 8.244 0.786 RESID 32 (Q): N 119.600 119.600 119.632 -0.032 RESID 32 (Q): HA 4.030 4.030 3.970 0.060 RESID 32 (Q): CA 58.700 58.700 59.139 -0.439 RESID 32 (Q): CB 28.100 28.100 28.492 -0.392 RESID 32 (Q): H 7.510 7.510 8.291 -0.781 RESID 33 (Y): N 120.400 120.400 118.877 1.523 RESID 33 (Y): HA 4.250 4.250 4.304 -0.054 RESID 33 (Y): CA 61.800 61.800 59.609 2.191 RESID 33 (Y): CB 38.700 38.700 38.551 0.149 RESID 33 (Y): H 8.080 8.080 7.871 0.209 RESID 34 (A): N 122.300 122.300 123.436 -1.136 RESID 34 (A): HA 3.780 3.780 4.091 -0.311 RESID 34 (A): CA 56.100 56.100 54.497 1.603 RESID 34 (A): CB 17.700 17.700 18.849 -1.149 RESID 34 (A): H 9.210 9.210 8.165 1.045 RESID 35 (N): N 117.700 117.700 117.906 -0.206 RESID 35 (N): HA 4.460 4.460 4.459 0.001 RESID 35 (N): CA 57.000 57.000 55.765 1.235 RESID 35 (N): CB 39.000 39.000 38.133 0.867 RESID 35 (N): H 8.390 8.390 8.042 0.348 RESID 36 (D): N 121.100 121.100 119.593 1.507 RESID 36 (D): HA 4.360 4.360 4.533 -0.173 RESID 36 (D): CA 56.700 56.700 56.463 0.237 RESID 36 (D): CB 40.000 40.000 41.148 -1.148 RESID 36 (D): H 8.830 8.830 7.888 0.942 RESID 37 (N): N 115.200 115.200 117.273 -2.073 RESID 37 (N): HA 4.610 4.610 4.868 -0.258 RESID 37 (N): CA 53.700 53.700 52.519 1.181 RESID 37 (N): CB 40.000 40.000 39.332 0.668 RESID 37 (N): H 7.390 7.390 7.760 -0.370 RESID 38 (G): N 108.200 108.200 107.926 0.274 RESID 38 (G): CA 46.400 46.400 44.865 1.535 RESID 38 (G): H 7.800 7.800 7.384 0.416 RESID 39 (V): N 120.800 120.800 117.325 3.475 RESID 39 (V): HA 4.140 4.140 3.829 0.311 RESID 39 (V): CA 61.700 61.700 62.436 -0.736 RESID 39 (V): CB 33.300 33.300 32.167 1.133 RESID 39 (V): H 8.120 8.120 8.396 -0.276 RESID 40 (D): N 128.000 128.000 124.218 3.782 RESID 40 (D): HA 4.890 4.890 4.900 -0.010 RESID 40 (D): CA 52.800 52.800 53.791 -0.991 RESID 40 (D): CB 43.100 43.100 43.387 -0.287 RESID 40 (D): H 8.770 8.770 8.284 0.486 RESID 41 (G): N 107.100 107.100 111.239 -4.139 RESID 41 (G): CA 45.400 45.400 45.516 -0.116 RESID 41 (G): H 7.910 7.910 8.361 -0.451 RESID 42 (V): N 120.300 120.300 118.330 1.970 RESID 42 (V): HA 4.380 4.380 4.466 -0.086 RESID 42 (V): CA 62.100 62.100 60.938 1.162 RESID 42 (V): CB 33.400 33.400 33.165 0.235 RESID 42 (V): H 8.250 8.250 8.026 0.224 RESID 43 (W): N 130.700 130.700 126.360 4.340 RESID 43 (W): HA 5.360 5.360 5.174 0.186 RESID 43 (W): CA 57.600 57.600 55.990 1.610 RESID 43 (W): CB 30.200 30.200 30.929 -0.729 RESID 43 (W): H 9.360 9.360 8.464 0.896 RESID 44 (T): N 114.500 114.500 116.157 -1.657 RESID 44 (T): HA 4.830 4.830 4.592 0.238 RESID 44 (T): CA 60.300 60.300 61.021 -0.721 RESID 44 (T): CB 72.100 72.100 70.856 1.244 RESID 44 (T): H 9.400 9.400 8.300 1.100 RESID 45 (Y): N 120.100 120.100 121.312 -1.212 RESID 45 (Y): HA 4.970 4.970 4.720 0.250 RESID 45 (Y): CA 57.000 57.000 56.986 0.014 RESID 45 (Y): CB 41.600 41.600 41.757 -0.157 RESID 45 (Y): H 8.580 8.580 8.211 0.369 RESID 46 (D): N 128.300 128.300 125.168 3.132 RESID 46 (D): HA 4.580 4.580 4.441 0.139 RESID 46 (D): CA 51.900 51.900 51.770 0.130 RESID 46 (D): CB 43.100 43.100 43.479 -0.379 RESID 46 (D): H 7.580 7.580 8.329 -0.749 RESID 47 (D): N 124.800 124.800 124.244 0.556 RESID 47 (D): HA 4.110 4.110 4.401 -0.291 RESID 47 (D): CA 56.500 56.500 54.879 1.621 RESID 47 (D): CB 42.100 42.100 40.225 1.875 RESID 47 (D): H 8.590 8.590 8.359 0.231 RESID 48 (A): N 119.700 119.700 121.919 -2.219 RESID 48 (A): HA 4.090 4.090 4.391 -0.301 RESID 48 (A): CA 55.000 55.000 53.980 1.020 RESID 48 (A): CB 18.300 18.300 19.753 -1.453 RESID 48 (A): H 8.340 8.340 7.854 0.486 RESID 49 (T): N 103.200 103.200 111.110 -7.910 RESID 49 (T): HA 4.390 4.390 4.382 0.008 RESID 49 (T): CA 60.200 60.200 60.493 -0.293 RESID 49 (T): CB 70.000 70.000 68.908 1.092 RESID 49 (T): H 7.000 7.000 8.271 -1.271 RESID 50 (K): N 123.100 123.100 117.655 5.445 RESID 50 (K): HA 4.190 4.190 4.249 -0.059 RESID 50 (K): CA 56.600 56.600 57.373 -0.773 RESID 50 (K): CB 28.600 28.600 29.233 -0.633 RESID 50 (K): H 7.860 7.860 8.188 -0.328 RESID 51 (T): N 111.200 111.200 113.550 -2.350 RESID 51 (T): HA 5.490 5.490 4.915 0.575 RESID 51 (T): CA 62.300 62.300 62.431 -0.131 RESID 51 (T): CB 72.100 72.100 72.010 0.090 RESID 51 (T): H 7.390 7.390 7.517 -0.127 RESID 52 (F): N 131.000 131.000 122.885 8.115 RESID 52 (F): HA 5.630 5.630 5.070 0.560 RESID 52 (F): CA 57.300 57.300 59.063 -1.763 RESID 52 (F): CB 42.600 42.600 42.000 0.600 RESID 52 (F): H 10.390 10.390 8.785 1.605 RESID 53 (T): N 117.400 117.400 113.135 4.265 RESID 53 (T): HA 5.270 5.270 3.982 1.288 RESID 53 (T): CA 61.200 61.200 63.820 -2.620 RESID 53 (T): CB 71.000 71.000 68.570 2.430 RESID 53 (T): H 9.180 9.180 7.887 1.293 RESID 54 (V): N 123.000 123.000 125.095 -2.095 RESID 54 (V): HA 4.460 4.460 4.096 0.364 RESID 54 (V): CA 58.100 58.100 59.629 -1.529 RESID 54 (V): CB 32.300 32.300 34.394 -2.094 RESID 54 (V): H 8.280 8.280 8.784 -0.504 RESID 55 (T): N 123.900 123.900 123.683 0.217 RESID 55 (T): HA 4.700 4.700 4.561 0.139 RESID 55 (T): CA 61.200 61.200 61.176 0.024 RESID 55 (T): CB 70.700 70.700 70.745 -0.045 RESID 55 (T): H 8.320 8.320 8.433 -0.113 N HA C CA CB H RESID 3 (Y): 1.743 0.004 ----- 0.928 1.061 0.095 RESID 4 (K): 3.787 0.390 ----- 0.347 -1.196 0.254 RESID 5 (L): 3.434 0.342 ----- -0.683 -1.621 0.429 RESID 6 (V): -0.869 0.025 ----- -0.230 0.263 0.875 RESID 7 (I): -3.516 -0.215 ----- -0.312 2.021 0.022 RESID 8 (N): 3.249 0.332 ----- -1.767 -0.594 1.020 RESID 9 (G): 1.782 ----- ----- 0.038 ----- 0.373 RESID 10 (K): 0.384 -0.228 ----- 1.093 -0.348 0.963 RESID 11 (T): -4.227 -0.110 ----- 0.385 0.477 0.564 RESID 12 (L): 1.625 -0.136 ----- -0.032 -0.874 -0.063 RESID 13 (K): 0.029 -0.525 ----- -0.511 -0.746 -0.186 RESID 14 (G): -0.301 ----- ----- -0.258 ----- 0.145 RESID 15 (E): -2.341 0.484 ----- -0.724 0.920 -0.105 RESID 16 (T): -3.365 0.141 ----- -0.309 0.086 0.391 RESID 17 (T): -5.689 0.755 ----- -0.600 2.593 -0.168 RESID 18 (T): -5.277 -0.048 ----- 0.217 -1.603 0.459 RESID 19 (K): 2.307 0.631 ----- -0.570 -0.254 -0.494 RESID 20 (A): 0.599 0.189 ----- -1.066 2.345 0.939 RESID 21 (V): -3.536 0.192 ----- -1.577 0.363 0.032 RESID 22 (D): 1.768 -0.243 ----- -0.129 0.234 -0.346 RESID 23 (A): -1.099 -0.304 ----- -0.020 -0.872 -0.516 RESID 24 (E): 1.085 0.012 ----- 0.264 0.194 0.048 RESID 25 (T): 4.115 -0.501 ----- 2.522 -0.867 0.275 RESID 26 (A): 0.436 -0.373 ----- 0.300 -0.514 -0.614 RESID 27 (E): -1.756 -0.804 ----- -0.170 -0.190 -0.090 RESID 28 (K): -2.368 -0.100 ----- 0.434 0.429 -0.407 RESID 29 (A): -0.419 0.108 ----- -0.072 -0.348 0.087 RESID 30 (F): 3.118 0.561 ----- -4.065 -0.796 0.735 RESID 31 (K): 5.205 0.154 ----- 0.755 -0.264 0.786 RESID 32 (Q): -0.032 0.060 ----- -0.439 -0.392 -0.781 RESID 33 (Y): 1.523 -0.054 ----- 2.191 0.149 0.209 RESID 34 (A): -1.136 -0.311 ----- 1.603 -1.149 1.045 RESID 35 (N): -0.206 0.001 ----- 1.235 0.867 0.348 RESID 36 (D): 1.507 -0.173 ----- 0.237 -1.148 0.942 RESID 37 (N): -2.073 -0.258 ----- 1.181 0.668 -0.370 RESID 38 (G): 0.274 ----- ----- 1.535 ----- 0.416 RESID 39 (V): 3.475 0.311 ----- -0.736 1.133 -0.276 RESID 40 (D): 3.782 -0.010 ----- -0.991 -0.287 0.486 RESID 41 (G): -4.139 ----- ----- -0.116 ----- -0.451 RESID 42 (V): 1.970 -0.086 ----- 1.162 0.235 0.224 RESID 43 (W): 4.340 0.186 ----- 1.610 -0.729 0.896 RESID 44 (T): -1.657 0.238 ----- -0.721 1.244 1.100 RESID 45 (Y): -1.212 0.250 ----- 0.014 -0.157 0.369 RESID 46 (D): 3.132 0.139 ----- 0.130 -0.379 -0.749 RESID 47 (D): 0.556 -0.291 ----- 1.621 1.875 0.231 RESID 48 (A): -2.219 -0.301 ----- 1.020 -1.453 0.486 RESID 49 (T): -7.910 0.008 ----- -0.293 1.092 -1.271 RESID 50 (K): 5.445 -0.059 ----- -0.773 -0.633 -0.328 RESID 51 (T): -2.350 0.575 ----- -0.131 0.090 -0.127 RESID 52 (F): 8.115 0.560 ----- -1.763 0.600 1.605 RESID 53 (T): 4.265 1.288 ----- -2.620 2.430 1.293 RESID 54 (V): -2.095 0.364 ----- -1.529 -2.094 -0.504 RESID 55 (T): 0.217 0.139 ----- 0.024 -0.045 -0.113 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 53 Average Difference: -0.254 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 58 Average Difference: -0.093 +/- 0.356 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: 54 Average Difference: 0.044 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 50 Average Difference: -0.017 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 54 Average Difference: -0.198 +/- 0.586 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 5.050 5.050 4.859 0.191 RESID 2 (Q): CA 55.600 55.600 54.415 1.185 RESID 2 (Q): CB 30.700 30.700 30.040 0.660 RESID 2 (Q): H 8.410 8.410 8.245 0.165 RESID 3 (Y): N 124.000 124.000 122.775 1.225 RESID 3 (Y): HA 5.360 5.360 4.951 0.409 RESID 3 (Y): CA 57.100 57.100 55.794 1.306 RESID 3 (Y): CB 43.600 43.600 40.391 3.209 RESID 3 (Y): H 9.070 9.070 7.725 1.345 RESID 4 (K): N 122.500 122.500 119.282 3.218 RESID 4 (K): HA 5.220 5.220 5.254 -0.034 RESID 4 (K): CA 55.000 55.000 54.317 0.683 RESID 4 (K): CB 36.000 36.000 36.548 -0.548 RESID 4 (K): H 9.100 9.100 8.283 0.817 RESID 5 (L): N 126.400 126.400 125.312 1.088 RESID 5 (L): HA 4.970 4.970 5.085 -0.115 RESID 5 (L): CA 52.800 52.800 53.559 -0.759 RESID 5 (L): CB 42.600 42.600 44.131 -1.531 RESID 5 (L): H 8.620 8.620 8.283 0.337 RESID 6 (V): N 127.000 127.000 127.950 -0.950 RESID 6 (V): HA 4.160 4.160 4.233 -0.073 RESID 6 (V): CA 62.300 62.300 61.709 0.591 RESID 6 (V): CB 32.700 32.700 32.109 0.591 RESID 6 (V): H 9.190 9.190 9.156 0.034 RESID 7 (I): N 125.400 125.400 128.313 -2.913 RESID 7 (I): HA 4.090 4.090 4.407 -0.317 RESID 7 (I): CA 60.700 60.700 60.637 0.063 RESID 7 (I): CB 39.000 39.000 39.724 -0.724 RESID 7 (I): H 8.800 8.800 8.162 0.638 RESID 8 (N): N 128.900 128.900 126.175 2.725 RESID 8 (N): HA 5.280 5.280 5.058 0.222 RESID 8 (N): CA 50.800 50.800 52.413 -1.613 RESID 8 (N): CB 38.100 38.100 39.700 -1.600 RESID 8 (N): H 8.990 8.990 8.992 -0.002 RESID 9 (G): N 110.200 110.200 109.257 0.943 RESID 9 (G): CA 44.700 44.700 44.420 0.280 RESID 9 (G): H 7.920 7.920 7.875 0.045 RESID 10 (K): N 120.700 120.700 119.709 0.991 RESID 10 (K): HA 4.060 4.060 4.267 -0.207 RESID 10 (K): CA 59.200 59.200 58.052 1.148 RESID 10 (K): CB 32.900 32.900 33.123 -0.223 RESID 10 (K): H 9.520 9.520 8.208 1.312 RESID 11 (T): N 108.900 108.900 110.932 -2.032 RESID 11 (T): HA 4.360 4.360 4.475 -0.115 RESID 11 (T): CA 62.000 62.000 61.944 0.056 RESID 11 (T): CB 69.800 69.800 69.422 0.378 RESID 11 (T): H 8.790 8.790 8.212 0.578 RESID 12 (L): N 125.700 125.700 123.279 2.421 RESID 12 (L): HA 4.440 4.440 4.539 -0.099 RESID 12 (L): CA 55.000 55.000 55.191 -0.191 RESID 12 (L): CB 43.300 43.300 43.960 -0.660 RESID 12 (L): H 7.580 7.580 7.689 -0.109 RESID 13 (K): N 123.500 123.500 124.170 -0.670 RESID 13 (K): HA 5.120 5.120 4.799 0.321 RESID 13 (K): CA 53.900 53.900 54.996 -1.096 RESID 13 (K): CB 34.800 34.800 35.207 -0.407 RESID 13 (K): H 8.140 8.140 8.379 -0.239 RESID 14 (G): N 109.100 109.100 109.984 -0.884 RESID 14 (G): CA 45.200 45.200 45.997 -0.797 RESID 14 (G): H 8.340 8.340 8.270 0.070 RESID 15 (E): N 118.200 118.200 118.727 -0.527 RESID 15 (E): HA 5.600 5.600 5.569 0.031 RESID 15 (E): CA 54.500 54.500 54.767 -0.267 RESID 15 (E): CB 33.800 33.800 33.437 0.363 RESID 15 (E): H 8.390 8.390 8.291 0.099 RESID 16 (T): N 115.600 115.600 114.280 1.320 RESID 16 (T): HA 4.730 4.730 4.632 0.098 RESID 16 (T): CA 60.600 60.600 60.726 -0.126 RESID 16 (T): CB 69.500 69.500 69.345 0.155 RESID 16 (T): H 8.820 8.820 8.263 0.557 RESID 17 (T): N 111.800 111.800 113.423 -1.623 RESID 17 (T): HA 5.790 5.790 5.460 0.330 RESID 17 (T): CA 59.800 59.800 59.994 -0.194 RESID 17 (T): CB 73.100 73.100 71.880 1.220 RESID 17 (T): H 8.140 8.140 8.111 0.029 RESID 18 (T): N 115.100 115.100 114.333 0.767 RESID 18 (T): HA 4.640 4.640 4.568 0.072 RESID 18 (T): CA 61.900 61.900 61.493 0.407 RESID 18 (T): CB 70.000 70.000 70.142 -0.142 RESID 18 (T): H 8.930 8.930 8.430 0.500 RESID 19 (K): N 124.300 124.300 120.200 4.100 RESID 19 (K): HA 5.330 5.330 4.872 0.458 RESID 19 (K): CA 55.000 55.000 55.310 -0.310 RESID 19 (K): CB 33.800 33.800 34.307 -0.507 RESID 19 (K): H 7.950 7.950 8.164 -0.214 RESID 20 (A): N 124.600 124.600 126.828 -2.228 RESID 20 (A): HA 4.780 4.780 4.700 0.080 RESID 20 (A): CA 50.900 50.900 51.569 -0.669 RESID 20 (A): CB 23.800 23.800 21.040 2.760 RESID 20 (A): H 9.110 9.110 8.217 0.893 RESID 21 (V): N 115.300 115.300 115.923 -0.623 RESID 21 (V): HA 4.110 4.110 4.211 -0.101 RESID 21 (V): CA 63.300 63.300 62.994 0.306 RESID 21 (V): CB 32.200 32.200 32.165 0.035 RESID 21 (V): H 8.480 8.480 8.108 0.372 RESID 22 (D): N 115.200 115.200 117.879 -2.679 RESID 22 (D): HA 4.710 4.710 4.700 0.010 RESID 22 (D): CA 52.400 52.400 54.039 -1.639 RESID 22 (D): CB 42.200 42.200 42.224 -0.023 RESID 22 (D): H 7.310 7.310 7.581 -0.271 RESID 23 (A): N 121.000 121.000 126.203 -5.203 RESID 23 (A): HA 3.340 3.340 3.829 -0.489 RESID 23 (A): CA 54.900 54.900 55.258 -0.358 RESID 23 (A): CB 17.500 17.500 18.692 -1.192 RESID 23 (A): H 8.370 8.370 8.825 -0.455 RESID 24 (E): N 118.900 118.900 118.198 0.702 RESID 24 (E): HA 3.860 3.860 3.858 0.001 RESID 24 (E): CA 59.700 59.700 60.100 -0.400 RESID 24 (E): CB 29.100 29.100 28.842 0.258 RESID 24 (E): H 8.410 8.410 8.857 -0.447 RESID 25 (T): N 117.400 117.400 114.275 3.125 RESID 25 (T): HA 3.670 3.670 3.978 -0.308 RESID 25 (T): CA 66.800 66.800 64.826 1.974 RESID 25 (T): CB 68.000 68.000 68.407 -0.407 RESID 25 (T): H 8.380 8.380 8.133 0.247 RESID 26 (A): N 125.100 125.100 123.672 1.428 RESID 26 (A): HA 3.190 3.190 3.694 -0.504 RESID 26 (A): CA 55.000 55.000 54.812 0.188 RESID 26 (A): CB 17.300 17.300 18.099 -0.799 RESID 26 (A): H 7.220 7.220 7.695 -0.475 RESID 27 (E): N 117.400 117.400 119.099 -1.699 RESID 27 (E): HA 2.590 2.590 3.853 -1.263 RESID 27 (E): CA 59.700 59.700 59.617 0.083 RESID 27 (E): CB 29.200 29.200 29.444 -0.244 RESID 27 (E): H 8.370 8.370 8.325 0.045 RESID 28 (K): N 116.300 116.300 118.657 -2.357 RESID 28 (K): HA 3.670 3.670 3.816 -0.145 RESID 28 (K): CA 59.600 59.600 59.758 -0.158 RESID 28 (K): CB 32.200 32.200 31.921 0.279 RESID 28 (K): H 7.170 7.170 7.502 -0.332 RESID 29 (A): N 122.000 122.000 120.260 1.740 RESID 29 (A): HA 4.090 4.090 4.053 0.038 RESID 29 (A): CA 54.700 54.700 54.575 0.125 RESID 29 (A): CB 17.500 17.500 17.814 -0.314 RESID 29 (A): H 7.200 7.200 7.298 -0.098 RESID 30 (F): N 119.600 119.600 116.971 2.629 RESID 30 (F): HA 4.780 4.780 4.418 0.362 RESID 30 (F): CA 56.600 56.600 59.666 -3.066 RESID 30 (F): CB 37.400 37.400 38.399 -0.999 RESID 30 (F): H 8.610 8.610 7.162 1.448 RESID 31 (K): N 122.800 122.800 120.369 2.431 RESID 31 (K): HA 4.090 4.090 4.107 -0.017 RESID 31 (K): CA 59.700 59.700 60.205 -0.505 RESID 31 (K): CB 31.600 31.600 31.679 -0.079 RESID 31 (K): H 9.030 9.030 8.627 0.403 RESID 32 (Q): N 119.600 119.600 118.032 1.568 RESID 32 (Q): HA 4.030 4.030 4.066 -0.036 RESID 32 (Q): CA 58.700 58.700 59.182 -0.482 RESID 32 (Q): CB 28.100 28.100 28.739 -0.639 RESID 32 (Q): H 7.510 7.510 8.251 -0.741 RESID 33 (Y): N 120.400 120.400 120.035 0.365 RESID 33 (Y): HA 4.250 4.250 4.238 0.012 RESID 33 (Y): CA 61.800 61.800 60.930 0.870 RESID 33 (Y): CB 38.700 38.700 38.611 0.089 RESID 33 (Y): H 8.080 8.080 7.474 0.606 RESID 34 (A): N 122.300 122.300 121.032 1.268 RESID 34 (A): HA 3.780 3.780 4.003 -0.223 RESID 34 (A): CA 56.100 56.100 55.504 0.596 RESID 34 (A): CB 17.700 17.700 18.601 -0.901 RESID 34 (A): H 9.210 9.210 8.864 0.346 RESID 35 (N): N 117.700 117.700 116.093 1.607 RESID 35 (N): HA 4.460 4.460 4.722 -0.262 RESID 35 (N): CA 57.000 57.000 55.449 1.551 RESID 35 (N): CB 39.000 39.000 38.433 0.567 RESID 35 (N): H 8.390 8.390 8.818 -0.428 RESID 36 (D): N 121.100 121.100 119.880 1.220 RESID 36 (D): HA 4.360 4.360 4.651 -0.291 RESID 36 (D): CA 56.700 56.700 55.626 1.074 RESID 36 (D): CB 40.000 40.000 41.198 -1.198 RESID 36 (D): H 8.830 8.830 7.810 1.020 RESID 37 (N): N 115.200 115.200 117.115 -1.915 RESID 37 (N): HA 4.610 4.610 4.873 -0.263 RESID 37 (N): CA 53.700 53.700 52.572 1.128 RESID 37 (N): CB 40.000 40.000 38.588 1.412 RESID 37 (N): H 7.390 7.390 7.551 -0.161 RESID 38 (G): N 108.200 108.200 107.423 0.777 RESID 38 (G): CA 46.400 46.400 46.194 0.206 RESID 38 (G): H 7.800 7.800 7.855 -0.055 RESID 39 (V): N 120.800 120.800 119.771 1.029 RESID 39 (V): HA 4.140 4.140 4.189 -0.049 RESID 39 (V): CA 61.700 61.700 61.844 -0.144 RESID 39 (V): CB 33.300 33.300 34.129 -0.829 RESID 39 (V): H 8.120 8.120 7.922 0.198 RESID 40 (D): N 128.000 128.000 126.152 1.848 RESID 40 (D): HA 4.890 4.890 4.819 0.071 RESID 40 (D): CA 52.800 52.800 54.072 -1.272 RESID 40 (D): CB 43.100 43.100 43.947 -0.847 RESID 40 (D): H 8.770 8.770 8.466 0.304 RESID 41 (G): N 107.100 107.100 111.445 -4.345 RESID 41 (G): CA 45.400 45.400 45.258 0.142 RESID 41 (G): H 7.910 7.910 8.031 -0.121 RESID 42 (V): N 120.300 120.300 120.870 -0.570 RESID 42 (V): HA 4.380 4.380 4.275 0.105 RESID 42 (V): CA 62.100 62.100 62.147 -0.047 RESID 42 (V): CB 33.400 33.400 33.334 0.066 RESID 42 (V): H 8.250 8.250 8.457 -0.207 RESID 43 (W): N 130.700 130.700 124.635 6.065 RESID 43 (W): HA 5.360 5.360 5.376 -0.016 RESID 43 (W): CA 57.600 57.600 55.508 2.092 RESID 43 (W): CB 30.200 30.200 30.799 -0.599 RESID 43 (W): H 9.360 9.360 8.485 0.875 RESID 44 (T): N 114.500 114.500 119.766 -5.266 RESID 44 (T): HA 4.830 4.830 4.592 0.238 RESID 44 (T): CA 60.300 60.300 60.803 -0.503 RESID 44 (T): CB 72.100 72.100 68.493 3.607 RESID 44 (T): H 9.400 9.400 8.392 1.008 RESID 45 (Y): N 120.100 120.100 127.112 -7.012 RESID 45 (Y): HA 4.970 4.970 5.068 -0.098 RESID 45 (Y): CA 57.000 57.000 54.987 2.013 RESID 45 (Y): CB 41.600 41.600 40.759 0.841 RESID 45 (Y): H 8.580 8.580 8.143 0.437 RESID 46 (D): N 128.300 128.300 124.444 3.856 RESID 46 (D): HA 4.580 4.580 4.281 0.299 RESID 46 (D): CA 51.900 51.900 51.884 0.016 RESID 46 (D): CB 43.100 43.100 43.837 -0.737 RESID 46 (D): H 7.580 7.580 7.847 -0.267 RESID 47 (D): N 124.800 124.800 125.714 -0.914 RESID 47 (D): HA 4.110 4.110 4.656 -0.546 RESID 47 (D): CA 56.500 56.500 54.755 1.744 RESID 47 (D): CB 42.100 42.100 40.862 1.238 RESID 47 (D): H 8.590 8.590 8.308 0.282 RESID 48 (A): N 119.700 119.700 121.688 -1.988 RESID 48 (A): HA 4.090 4.090 4.377 -0.287 RESID 48 (A): CA 55.000 55.000 53.481 1.519 RESID 48 (A): CB 18.300 18.300 19.923 -1.623 RESID 48 (A): H 8.340 8.340 7.951 0.389 RESID 49 (T): N 103.200 103.200 113.906 -10.706 RESID 49 (T): HA 4.390 4.390 4.435 -0.045 RESID 49 (T): CA 60.200 60.200 60.684 -0.484 RESID 49 (T): CB 70.000 70.000 68.766 1.234 RESID 49 (T): H 7.000 7.000 7.803 -0.803 RESID 50 (K): N 123.100 123.100 117.340 5.760 RESID 50 (K): HA 4.190 4.190 4.146 0.044 RESID 50 (K): CA 56.600 56.600 56.966 -0.366 RESID 50 (K): CB 28.600 28.600 29.596 -0.996 RESID 50 (K): H 7.860 7.860 7.761 0.099 RESID 51 (T): N 111.200 111.200 115.947 -4.747 RESID 51 (T): HA 5.490 5.490 4.661 0.829 RESID 51 (T): CA 62.300 62.300 62.767 -0.467 RESID 51 (T): CB 72.100 72.100 69.818 2.282 RESID 51 (T): H 7.390 7.390 7.624 -0.234 RESID 52 (F): N 131.000 131.000 129.469 1.531 RESID 52 (F): HA 5.630 5.630 5.080 0.550 RESID 52 (F): CA 57.300 57.300 57.039 0.261 RESID 52 (F): CB 42.600 42.600 40.080 2.520 RESID 52 (F): H 10.390 10.390 8.602 1.788 RESID 53 (T): N 117.400 117.400 120.738 -3.338 RESID 53 (T): HA 5.270 5.270 5.142 0.128 RESID 53 (T): CA 61.200 61.200 61.167 0.033 RESID 53 (T): CB 71.000 71.000 71.001 -0.001 RESID 53 (T): H 9.180 9.180 9.004 0.176 RESID 54 (V): N 123.000 123.000 126.050 -3.050 RESID 54 (V): HA 4.460 4.460 4.504 -0.044 RESID 54 (V): CA 58.100 58.100 60.638 -2.538 RESID 54 (V): CB 32.300 32.300 33.420 -1.120 RESID 54 (V): H 8.280 8.280 9.134 -0.854 RESID 55 (T): N 123.900 123.900 124.682 -0.782 RESID 55 (T): HA 4.700 4.700 4.489 0.211 RESID 55 (T): CA 61.200 61.200 62.239 -1.040 RESID 55 (T): CB 70.700 70.700 69.393 1.307 RESID 55 (T): H 8.320 8.320 8.145 0.175 N HA C CA CB H RESID 3 (Y): 1.225 0.409 ----- 1.306 3.209 1.345 RESID 4 (K): 3.218 -0.034 ----- 0.683 -0.548 0.817 RESID 5 (L): 1.088 -0.115 ----- -0.759 -1.531 0.337 RESID 6 (V): -0.950 -0.073 ----- 0.591 0.591 0.034 RESID 7 (I): -2.913 -0.317 ----- 0.063 -0.724 0.638 RESID 8 (N): 2.725 0.222 ----- -1.613 -1.600 -0.002 RESID 9 (G): 0.943 ----- ----- 0.280 ----- 0.045 RESID 10 (K): 0.991 -0.207 ----- 1.148 -0.223 1.312 RESID 11 (T): -2.032 -0.115 ----- 0.056 0.378 0.578 RESID 12 (L): 2.421 -0.099 ----- -0.191 -0.660 -0.109 RESID 13 (K): -0.670 0.321 ----- -1.096 -0.407 -0.239 RESID 14 (G): -0.884 ----- ----- -0.797 ----- 0.070 RESID 15 (E): -0.527 0.031 ----- -0.267 0.363 0.099 RESID 16 (T): 1.320 0.098 ----- -0.126 0.155 0.557 RESID 17 (T): -1.623 0.330 ----- -0.194 1.220 0.029 RESID 18 (T): 0.767 0.072 ----- 0.407 -0.142 0.500 RESID 19 (K): 4.100 0.458 ----- -0.310 -0.507 -0.214 RESID 20 (A): -2.228 0.080 ----- -0.669 2.760 0.893 RESID 21 (V): -0.623 -0.101 ----- 0.306 0.035 0.372 RESID 22 (D): -2.679 0.010 ----- -1.639 -0.023 -0.271 RESID 23 (A): -5.203 -0.489 ----- -0.358 -1.192 -0.455 RESID 24 (E): 0.702 0.001 ----- -0.400 0.258 -0.447 RESID 25 (T): 3.125 -0.308 ----- 1.974 -0.407 0.247 RESID 26 (A): 1.428 -0.504 ----- 0.188 -0.799 -0.475 RESID 27 (E): -1.699 -1.263 ----- 0.083 -0.244 0.045 RESID 28 (K): -2.357 -0.145 ----- -0.158 0.279 -0.332 RESID 29 (A): 1.740 0.038 ----- 0.125 -0.314 -0.098 RESID 30 (F): 2.629 0.362 ----- -3.066 -0.999 1.448 RESID 31 (K): 2.431 -0.017 ----- -0.505 -0.079 0.403 RESID 32 (Q): 1.568 -0.036 ----- -0.482 -0.639 -0.741 RESID 33 (Y): 0.365 0.012 ----- 0.870 0.089 0.606 RESID 34 (A): 1.268 -0.223 ----- 0.596 -0.901 0.346 RESID 35 (N): 1.607 -0.262 ----- 1.551 0.567 -0.428 RESID 36 (D): 1.220 -0.291 ----- 1.074 -1.198 1.020 RESID 37 (N): -1.915 -0.263 ----- 1.128 1.412 -0.161 RESID 38 (G): 0.777 ----- ----- 0.206 ----- -0.055 RESID 39 (V): 1.029 -0.049 ----- -0.144 -0.829 0.198 RESID 40 (D): 1.848 0.071 ----- -1.272 -0.847 0.304 RESID 41 (G): -4.345 ----- ----- 0.142 ----- -0.121 RESID 42 (V): -0.570 0.105 ----- -0.047 0.066 -0.207 RESID 43 (W): 6.065 -0.016 ----- 2.092 -0.599 0.875 RESID 44 (T): -5.266 0.238 ----- -0.503 3.607 1.008 RESID 45 (Y): -7.012 -0.098 ----- 2.013 0.841 0.437 RESID 46 (D): 3.856 0.299 ----- 0.016 -0.737 -0.267 RESID 47 (D): -0.914 -0.546 ----- 1.744 1.238 0.282 RESID 48 (A): -1.988 -0.287 ----- 1.519 -1.623 0.389 RESID 49 (T): -10.706 -0.045 ----- -0.484 1.234 -0.803 RESID 50 (K): 5.760 0.044 ----- -0.366 -0.996 0.099 RESID 51 (T): -4.747 0.829 ----- -0.467 2.282 -0.234 RESID 52 (F): 1.531 0.550 ----- 0.261 2.520 1.788 RESID 53 (T): -3.338 0.128 ----- 0.033 -0.001 0.176 RESID 54 (V): -3.050 -0.044 ----- -2.538 -1.120 -0.854 RESID 55 (T): -0.782 0.211 ----- -1.040 1.307 0.175 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 53 Average Difference: 0.213 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 58 Average Difference: 0.021 +/- 0.333 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: 1.036 ppm Count: 54 Average Difference: -0.040 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 50 Average Difference: -0.104 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 54 Average Difference: -0.206 +/- 0.567 ppm