For BMRB entry 25421: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.225 0.442 RESID 2 (E): HA 4.426 4.426 4.368 0.058 RESID 2 (E): C 175.960 175.960 175.975 -0.015 RESID 2 (E): CA 56.073 56.073 56.630 -0.557 RESID 2 (E): CB 30.439 30.439 30.279 0.160 RESID 2 (E): H 8.716 8.716 8.974 -0.258 RESID 3 (C): N 119.340 119.340 116.692 2.648 RESID 3 (C): HA 4.822 4.822 4.690 0.132 RESID 3 (C): C 173.426 173.426 174.554 -1.128 RESID 3 (C): CA 54.700 54.700 56.583 -1.883 RESID 3 (C): CB 42.616 42.616 30.496 12.120 RESID 3 (C): H 8.457 8.457 8.402 0.055 RESID 4 (K): N 121.064 121.064 122.199 -1.135 RESID 4 (K): HA 4.326 4.326 4.136 0.190 RESID 4 (K): C 174.620 174.620 176.995 -2.375 RESID 4 (K): CA 55.603 55.603 56.780 -1.177 RESID 4 (K): CB 34.310 34.310 32.949 1.361 RESID 4 (K): H 8.763 8.763 8.203 0.560 RESID 5 (G): N 109.502 109.502 107.203 2.299 RESID 5 (G): C 171.833 171.833 173.421 -1.588 RESID 5 (G): CA 42.642 42.642 44.963 -2.321 RESID 5 (G): H 7.983 7.983 7.979 0.004 RESID 6 (F): N 117.331 117.331 119.294 -1.963 RESID 6 (F): HA 3.626 3.626 4.898 -1.272 RESID 6 (F): C 176.435 176.435 174.804 1.631 RESID 6 (F): CA 57.913 57.913 58.128 -0.215 RESID 6 (F): CB 39.083 39.083 40.863 -1.780 RESID 6 (F): H 7.581 7.581 7.556 0.025 RESID 7 (W): N 123.869 123.869 115.807 8.062 RESID 7 (W): HA 3.588 3.588 4.477 -0.889 RESID 7 (W): C 175.204 175.204 175.698 -0.494 RESID 7 (W): CA 58.520 58.520 55.751 2.769 RESID 7 (W): CB 28.287 28.287 28.978 -0.691 RESID 7 (W): H 8.997 8.997 7.038 1.959 RESID 8 (K): N 118.614 118.614 120.616 -2.002 RESID 8 (K): HA 4.510 4.510 4.227 0.283 RESID 8 (K): C 176.595 176.595 176.291 0.304 RESID 8 (K): CA 53.984 53.984 56.659 -2.675 RESID 8 (K): CB 32.796 32.796 32.240 0.556 RESID 8 (K): H 7.719 7.719 7.280 0.439 RESID 9 (S): N 116.747 116.747 113.929 2.818 RESID 9 (S): HA 4.808 4.808 4.865 -0.057 RESID 9 (S): C 172.976 172.976 173.651 -0.675 RESID 9 (S): CA 59.175 59.175 57.069 2.106 RESID 9 (S): CB 63.827 63.827 63.636 0.191 RESID 9 (S): H 8.430 8.430 8.250 0.180 RESID 10 (C): N 118.508 118.508 121.561 -3.053 RESID 10 (C): HA 4.978 4.978 5.087 -0.109 RESID 10 (C): C 172.556 172.556 173.221 -0.665 RESID 10 (C): CA 53.278 53.278 56.399 -3.121 RESID 10 (C): CB 46.760 46.760 31.102 15.658 RESID 10 (C): H 8.142 8.142 7.803 0.339 RESID 11 (V): N 122.963 122.963 114.727 8.236 RESID 11 (V): HA 4.335 4.335 4.581 -0.246 RESID 11 (V): CA 59.324 59.324 57.045 2.279 RESID 11 (V): CB 32.923 32.923 32.440 0.483 RESID 11 (V): H 8.835 8.835 8.054 0.781 RESID 12 (P): HA 3.943 3.943 4.380 -0.437 RESID 12 (P): C 176.806 176.806 177.875 -1.069 RESID 12 (P): CA 64.329 64.329 63.579 0.750 RESID 12 (P): CB 31.789 31.789 31.341 0.448 RESID 13 (G): N 111.847 111.847 114.252 -2.405 RESID 13 (G): C 174.856 174.856 175.149 -0.293 RESID 13 (G): CA 45.296 45.296 45.267 0.029 RESID 13 (G): H 8.826 8.826 8.714 0.112 RESID 14 (K): N 117.957 117.957 120.811 -2.854 RESID 14 (K): HA 4.483 4.483 4.242 0.241 RESID 14 (K): C 175.718 175.718 176.890 -1.172 RESID 14 (K): CA 55.413 55.413 56.852 -1.439 RESID 14 (K): CB 32.853 32.853 33.431 -0.578 RESID 14 (K): H 7.590 7.590 7.514 0.075 RESID 15 (N): N 118.663 118.663 115.793 2.870 RESID 15 (N): HA 4.677 4.677 4.478 0.199 RESID 15 (N): C 175.372 175.372 175.124 0.248 RESID 15 (N): CA 53.622 53.622 53.833 -0.211 RESID 15 (N): CB 37.371 37.371 36.874 0.496 RESID 15 (N): H 8.473 8.473 8.062 0.411 RESID 16 (E): N 115.492 115.492 115.271 0.221 RESID 16 (E): HA 4.304 4.304 4.166 0.138 RESID 16 (E): C 178.083 178.083 177.395 0.688 RESID 16 (E): CA 57.422 57.422 57.788 -0.366 RESID 16 (E): CB 32.526 32.526 30.018 2.508 RESID 16 (E): H 8.848 8.848 8.743 0.105 RESID 17 (C): N 117.244 117.244 117.702 -0.458 RESID 17 (C): HA 5.176 5.176 4.080 1.096 RESID 17 (C): C 175.716 175.716 175.936 -0.220 RESID 17 (C): CA 55.530 55.530 60.447 -4.917 RESID 17 (C): CB 40.074 40.074 27.078 12.996 RESID 17 (C): H 8.278 8.278 8.198 0.080 RESID 18 (C): N 121.456 121.456 123.064 -1.608 RESID 18 (C): HA 4.566 4.566 4.365 0.201 RESID 18 (C): C 172.720 172.720 175.939 -3.219 RESID 18 (C): CA 54.336 54.336 59.038 -4.702 RESID 18 (C): CB 41.143 41.143 27.497 13.646 RESID 18 (C): H 9.308 9.308 8.475 0.833 RESID 19 (S): N 114.196 114.196 117.285 -3.089 RESID 19 (S): HA 4.273 4.273 4.272 0.001 RESID 19 (S): C 175.114 175.114 175.795 -0.681 RESID 19 (S): CA 60.335 60.335 60.328 0.007 RESID 19 (S): CB 63.047 63.047 63.484 -0.437 RESID 19 (S): H 8.461 8.461 8.562 -0.101 RESID 20 (G): N 113.736 113.736 113.478 0.258 RESID 20 (G): C 173.468 173.468 174.107 -0.639 RESID 20 (G): CA 44.582 44.582 44.848 -0.266 RESID 20 (G): H 8.836 8.836 8.660 0.176 RESID 21 (Y): N 118.820 118.820 121.084 -2.264 RESID 21 (Y): HA 5.269 5.269 4.834 0.435 RESID 21 (Y): C 174.011 174.011 174.661 -0.650 RESID 21 (Y): CA 56.055 56.055 57.370 -1.315 RESID 21 (Y): CB 41.659 41.659 39.545 2.114 RESID 21 (Y): H 8.276 8.276 7.936 0.340 RESID 22 (A): N 120.868 120.868 124.571 -3.703 RESID 22 (A): HA 4.653 4.653 4.727 -0.074 RESID 22 (A): C 176.439 176.439 175.278 1.161 RESID 22 (A): CA 50.971 50.971 50.043 0.928 RESID 22 (A): CB 23.106 23.106 22.140 0.966 RESID 22 (A): H 9.357 9.357 8.336 1.021 RESID 23 (C): N 122.679 122.679 118.226 4.453 RESID 23 (C): HA 4.565 4.565 5.172 -0.607 RESID 23 (C): C 174.530 174.530 174.871 -0.341 RESID 23 (C): CA 55.704 55.704 58.306 -2.603 RESID 23 (C): CB 41.840 41.840 29.423 12.417 RESID 23 (C): H 8.917 8.917 8.690 0.227 RESID 24 (S): N 123.845 123.845 120.533 3.312 RESID 24 (S): HA 4.455 4.455 4.885 -0.430 RESID 24 (S): C 175.964 175.964 174.588 1.376 RESID 24 (S): CA 57.449 57.449 57.102 0.347 RESID 24 (S): CB 63.616 63.616 64.522 -0.906 RESID 24 (S): H 8.057 8.057 8.638 -0.581 RESID 25 (S): N 124.964 124.964 123.643 1.321 RESID 25 (S): HA 3.977 3.977 4.217 -0.240 RESID 25 (S): C 174.925 174.925 175.582 -0.657 RESID 25 (S): CA 61.411 61.411 59.734 1.677 RESID 25 (S): CB 62.650 62.650 63.257 -0.607 RESID 25 (S): H 9.029 9.029 9.040 -0.011 RESID 26 (R): N 119.221 119.221 119.961 -0.740 RESID 26 (R): HA 4.125 4.125 4.048 0.077 RESID 26 (R): C 177.031 177.031 176.779 0.252 RESID 26 (R): CA 57.935 57.935 58.386 -0.451 RESID 26 (R): CB 31.120 31.120 30.333 0.787 RESID 26 (R): H 7.880 7.880 8.187 -0.307 RESID 27 (D): N 115.090 115.090 115.120 -0.030 RESID 27 (D): HA 4.273 4.273 4.353 -0.080 RESID 27 (D): CA 54.557 54.557 53.271 1.286 RESID 27 (D): CB 40.955 40.955 40.808 0.147 RESID 27 (D): H 7.396 7.396 7.494 -0.098 RESID 28 (K): N 114.145 114.145 116.439 -2.294 RESID 28 (K): HA 3.842 3.842 3.937 -0.095 RESID 28 (K): CA 57.486 57.486 57.369 0.117 RESID 28 (K): CB 28.066 28.066 30.123 -2.057 RESID 28 (K): H 8.096 8.096 7.866 0.230 RESID 29 (W): HA 5.397 5.397 5.449 -0.052 RESID 29 (W): C 177.187 177.187 175.032 2.155 RESID 29 (W): CA 55.704 55.704 53.204 2.500 RESID 29 (W): CB 31.279 31.279 30.058 1.221 RESID 30 (C): N 119.238 119.238 119.118 0.120 RESID 30 (C): HA 4.896 4.896 5.074 -0.178 RESID 30 (C): C 174.364 174.364 174.773 -0.409 RESID 30 (C): CA 55.586 55.586 58.200 -2.615 RESID 30 (C): CB 40.206 40.206 29.613 10.593 RESID 30 (C): H 8.447 8.447 8.202 0.245 RESID 31 (K): N 124.793 124.793 120.470 4.323 RESID 31 (K): HA 5.041 5.041 4.921 0.120 RESID 31 (K): C 175.662 175.662 175.040 0.622 RESID 31 (K): CA 55.176 55.176 54.264 0.911 RESID 31 (K): CB 35.875 35.875 36.026 -0.151 RESID 31 (K): H 9.191 9.191 8.823 0.368 RESID 32 (V): N 121.483 121.483 121.426 0.057 RESID 32 (V): HA 3.821 3.821 3.847 -0.026 RESID 32 (V): C 175.973 175.973 174.829 1.144 RESID 32 (V): CA 64.073 64.073 60.729 3.344 RESID 32 (V): CB 32.368 32.368 33.826 -1.458 RESID 32 (V): H 8.424 8.424 8.556 -0.133 RESID 33 (L): N 128.865 128.865 128.720 0.145 RESID 33 (L): HA 4.307 4.307 4.205 0.102 RESID 33 (L): C 175.217 175.217 177.625 -2.408 RESID 33 (L): CA 55.315 55.315 55.627 -0.312 RESID 33 (L): CB 42.589 42.589 41.395 1.194 RESID 33 (L): H 8.045 8.045 8.207 -0.162 N HA C CA CB H RESID 3 (C): 2.648 0.132 -1.128 -1.883 12.120 0.055 RESID 4 (K): -1.135 0.190 -2.375 -1.177 1.361 0.560 RESID 5 (G): 2.299 ----- -1.588 -2.321 ----- 0.004 RESID 6 (F): -1.963 -1.272 1.631 -0.215 -1.780 0.025 RESID 7 (W): 8.062 -0.889 -0.494 2.769 -0.691 1.959 RESID 8 (K): -2.002 0.283 0.304 -2.675 0.556 0.439 RESID 9 (S): 2.818 -0.057 -0.675 2.106 0.191 0.180 RESID 10 (C): -3.053 -0.109 -0.665 -3.121 15.658 0.339 RESID 11 (V): 8.236 -0.246 ----- 2.279 0.483 0.781 RESID 12 (P): ----- -0.437 -1.069 0.750 0.448 ----- RESID 13 (G): -2.405 ----- -0.293 0.029 ----- 0.112 RESID 14 (K): -2.854 0.241 -1.172 -1.439 -0.578 0.075 RESID 15 (N): 2.870 0.199 0.248 -0.211 0.496 0.411 RESID 16 (E): 0.221 0.138 0.688 -0.366 2.508 0.105 RESID 17 (C): -0.458 1.096 -0.220 -4.917 12.996 0.080 RESID 18 (C): -1.608 0.201 -3.219 -4.702 13.646 0.833 RESID 19 (S): -3.089 0.001 -0.681 0.007 -0.437 -0.101 RESID 20 (G): 0.258 ----- -0.639 -0.266 ----- 0.176 RESID 21 (Y): -2.264 0.435 -0.650 -1.315 2.114 0.340 RESID 22 (A): -3.703 -0.074 1.161 0.928 0.966 1.021 RESID 23 (C): 4.453 -0.607 -0.341 -2.603 12.417 0.227 RESID 24 (S): 3.312 -0.430 1.376 0.347 -0.906 -0.581 RESID 25 (S): 1.321 -0.240 -0.657 1.677 -0.607 -0.011 RESID 26 (R): -0.740 0.077 0.252 -0.451 0.787 -0.307 RESID 27 (D): -0.030 -0.080 ----- 1.286 0.147 -0.098 RESID 28 (K): -2.294 -0.095 ----- 0.117 -2.057 0.230 RESID 29 (W): ----- -0.052 2.155 2.500 1.221 ----- RESID 30 (C): 0.120 -0.178 -0.409 -2.615 10.593 0.245 RESID 31 (K): 4.323 0.120 0.622 0.911 -0.151 0.368 RESID 32 (V): 0.057 -0.026 1.144 3.344 -1.458 -0.133 RESID 33 (L): 0.145 0.102 -2.408 -0.312 1.194 -0.162 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 30 Average Difference: -0.466 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 35 Average Difference: 0.023 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 29 Average Difference: 0.314 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 2.042 ppm Count: 32 Average Difference: 0.378 +/- 2.039 ppm DATA CS_STAT_INFO CB RMS: 5.998 ppm Count: 29 Average Difference: -2.807 +/- 5.395 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 30 Average Difference: -0.230 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.162 0.505 RESID 2 (E): HA 4.426 4.426 4.647 -0.221 RESID 2 (E): C 175.960 175.960 175.928 0.032 RESID 2 (E): CA 56.073 56.073 55.865 0.208 RESID 2 (E): CB 30.439 30.439 31.237 -0.798 RESID 2 (E): H 8.716 8.716 8.184 0.532 RESID 3 (C): N 119.340 119.340 119.343 -0.003 RESID 3 (C): HA 4.822 4.822 4.522 0.300 RESID 3 (C): C 173.426 173.426 175.256 -1.830 RESID 3 (C): CA 54.700 54.700 57.464 -2.764 RESID 3 (C): CB 42.616 42.616 28.316 14.300 RESID 3 (C): H 8.457 8.457 8.465 -0.008 RESID 4 (K): N 121.064 121.064 123.414 -2.350 RESID 4 (K): HA 4.326 4.326 4.189 0.137 RESID 4 (K): C 174.620 174.620 177.245 -2.625 RESID 4 (K): CA 55.603 55.603 56.820 -1.217 RESID 4 (K): CB 34.310 34.310 33.001 1.309 RESID 4 (K): H 8.763 8.763 8.265 0.498 RESID 5 (G): N 109.502 109.502 107.423 2.079 RESID 5 (G): C 171.833 171.833 173.771 -1.938 RESID 5 (G): CA 42.642 42.642 45.318 -2.676 RESID 5 (G): H 7.983 7.983 8.205 -0.222 RESID 6 (F): N 117.331 117.331 118.946 -1.615 RESID 6 (F): HA 3.626 3.626 4.953 -1.327 RESID 6 (F): C 176.435 176.435 175.467 0.968 RESID 6 (F): CA 57.913 57.913 58.343 -0.430 RESID 6 (F): CB 39.083 39.083 41.258 -2.175 RESID 6 (F): H 7.581 7.581 8.213 -0.632 RESID 7 (W): N 123.869 123.869 119.979 3.890 RESID 7 (W): HA 3.588 3.588 4.350 -0.762 RESID 7 (W): C 175.204 175.204 175.862 -0.658 RESID 7 (W): CA 58.520 58.520 57.509 1.011 RESID 7 (W): CB 28.287 28.287 30.126 -1.839 RESID 7 (W): H 8.997 8.997 8.015 0.982 RESID 8 (K): N 118.614 118.614 119.070 -0.456 RESID 8 (K): HA 4.510 4.510 4.225 0.285 RESID 8 (K): C 176.595 176.595 175.769 0.826 RESID 8 (K): CA 53.984 53.984 57.009 -3.025 RESID 8 (K): CB 32.796 32.796 32.692 0.104 RESID 8 (K): H 7.719 7.719 7.822 -0.103 RESID 9 (S): N 116.747 116.747 113.803 2.944 RESID 9 (S): HA 4.808 4.808 4.931 -0.123 RESID 9 (S): C 172.976 172.976 173.647 -0.671 RESID 9 (S): CA 59.175 59.175 57.097 2.078 RESID 9 (S): CB 63.827 63.827 63.685 0.142 RESID 9 (S): H 8.430 8.430 8.250 0.180 RESID 10 (C): N 118.508 118.508 120.429 -1.921 RESID 10 (C): HA 4.978 4.978 4.898 0.080 RESID 10 (C): C 172.556 172.556 173.561 -1.005 RESID 10 (C): CA 53.278 53.278 55.983 -2.705 RESID 10 (C): CB 46.760 46.760 30.645 16.115 RESID 10 (C): H 8.142 8.142 8.420 -0.278 RESID 11 (V): N 122.963 122.963 115.551 7.412 RESID 11 (V): HA 4.335 4.335 4.617 -0.282 RESID 11 (V): CA 59.324 59.324 58.506 0.818 RESID 11 (V): CB 32.923 32.923 32.912 0.011 RESID 11 (V): H 8.835 8.835 8.367 0.468 RESID 12 (P): HA 3.943 3.943 4.404 -0.461 RESID 12 (P): C 176.806 176.806 177.721 -0.915 RESID 12 (P): CA 64.329 64.329 63.987 0.342 RESID 12 (P): CB 31.789 31.789 31.246 0.543 RESID 13 (G): N 111.847 111.847 112.912 -1.065 RESID 13 (G): C 174.856 174.856 175.020 -0.164 RESID 13 (G): CA 45.296 45.296 45.057 0.239 RESID 13 (G): H 8.826 8.826 8.602 0.224 RESID 14 (K): N 117.957 117.957 120.704 -2.747 RESID 14 (K): HA 4.483 4.483 4.310 0.173 RESID 14 (K): C 175.718 175.718 176.946 -1.228 RESID 14 (K): CA 55.413 55.413 56.493 -1.080 RESID 14 (K): CB 32.853 32.853 33.459 -0.606 RESID 14 (K): H 7.590 7.590 7.632 -0.042 RESID 15 (N): N 118.663 118.663 117.334 1.329 RESID 15 (N): HA 4.677 4.677 4.469 0.208 RESID 15 (N): C 175.372 175.372 175.140 0.232 RESID 15 (N): CA 53.622 53.622 53.719 -0.097 RESID 15 (N): CB 37.371 37.371 37.588 -0.217 RESID 15 (N): H 8.473 8.473 8.019 0.454 RESID 16 (E): N 115.492 115.492 115.454 0.038 RESID 16 (E): HA 4.304 4.304 4.152 0.152 RESID 16 (E): C 178.083 178.083 177.294 0.789 RESID 16 (E): CA 57.422 57.422 58.140 -0.718 RESID 16 (E): CB 32.526 32.526 29.913 2.612 RESID 16 (E): H 8.848 8.848 8.584 0.264 RESID 17 (C): N 117.244 117.244 117.422 -0.178 RESID 17 (C): HA 5.176 5.176 4.143 1.033 RESID 17 (C): C 175.716 175.716 176.026 -0.310 RESID 17 (C): CA 55.530 55.530 60.284 -4.754 RESID 17 (C): CB 40.074 40.074 27.004 13.070 RESID 17 (C): H 8.278 8.278 8.169 0.109 RESID 18 (C): N 121.456 121.456 123.445 -1.989 RESID 18 (C): HA 4.566 4.566 4.381 0.185 RESID 18 (C): C 172.720 172.720 175.980 -3.260 RESID 18 (C): CA 54.336 54.336 59.133 -4.797 RESID 18 (C): CB 41.143 41.143 27.512 13.631 RESID 18 (C): H 9.308 9.308 8.527 0.781 RESID 19 (S): N 114.196 114.196 117.279 -3.083 RESID 19 (S): HA 4.273 4.273 4.270 0.003 RESID 19 (S): C 175.114 175.114 175.800 -0.686 RESID 19 (S): CA 60.335 60.335 60.482 -0.147 RESID 19 (S): CB 63.047 63.047 63.456 -0.409 RESID 19 (S): H 8.461 8.461 8.564 -0.103 RESID 20 (G): N 113.736 113.736 113.675 0.061 RESID 20 (G): C 173.468 173.468 174.192 -0.724 RESID 20 (G): CA 44.582 44.582 44.931 -0.349 RESID 20 (G): H 8.836 8.836 8.848 -0.012 RESID 21 (Y): N 118.820 118.820 121.069 -2.249 RESID 21 (Y): HA 5.269 5.269 4.852 0.417 RESID 21 (Y): C 174.011 174.011 174.660 -0.649 RESID 21 (Y): CA 56.055 56.055 57.392 -1.337 RESID 21 (Y): CB 41.659 41.659 39.613 2.046 RESID 21 (Y): H 8.276 8.276 7.984 0.292 RESID 22 (A): N 120.868 120.868 124.081 -3.213 RESID 22 (A): HA 4.653 4.653 4.657 -0.004 RESID 22 (A): C 176.439 176.439 174.942 1.497 RESID 22 (A): CA 50.971 50.971 50.877 0.094 RESID 22 (A): CB 23.106 23.106 21.598 1.508 RESID 22 (A): H 9.357 9.357 8.400 0.957 RESID 23 (C): N 122.679 122.679 118.144 4.535 RESID 23 (C): HA 4.565 4.565 4.973 -0.408 RESID 23 (C): C 174.530 174.530 174.811 -0.281 RESID 23 (C): CA 55.704 55.704 58.281 -2.577 RESID 23 (C): CB 41.840 41.840 29.474 12.366 RESID 23 (C): H 8.917 8.917 8.418 0.499 RESID 24 (S): N 123.845 123.845 120.536 3.309 RESID 24 (S): HA 4.455 4.455 4.952 -0.497 RESID 24 (S): C 175.964 175.964 174.929 1.035 RESID 24 (S): CA 57.449 57.449 56.941 0.508 RESID 24 (S): CB 63.616 63.616 64.437 -0.821 RESID 24 (S): H 8.057 8.057 8.562 -0.505 RESID 25 (S): N 124.964 124.964 123.877 1.087 RESID 25 (S): HA 3.977 3.977 4.234 -0.257 RESID 25 (S): C 174.925 174.925 175.455 -0.530 RESID 25 (S): CA 61.411 61.411 59.769 1.642 RESID 25 (S): CB 62.650 62.650 63.424 -0.774 RESID 25 (S): H 9.029 9.029 8.989 0.040 RESID 26 (R): N 119.221 119.221 120.219 -0.998 RESID 26 (R): HA 4.125 4.125 4.031 0.094 RESID 26 (R): C 177.031 177.031 176.300 0.731 RESID 26 (R): CA 57.935 57.935 58.349 -0.414 RESID 26 (R): CB 31.120 31.120 29.908 1.212 RESID 26 (R): H 7.880 7.880 8.197 -0.317 RESID 27 (D): N 115.090 115.090 115.165 -0.075 RESID 27 (D): HA 4.273 4.273 4.278 -0.005 RESID 27 (D): CA 54.557 54.557 53.196 1.361 RESID 27 (D): CB 40.955 40.955 40.881 0.074 RESID 27 (D): H 7.396 7.396 7.380 0.016 RESID 28 (K): N 114.145 114.145 116.911 -2.766 RESID 28 (K): HA 3.842 3.842 3.880 -0.038 RESID 28 (K): CA 57.486 57.486 57.270 0.216 RESID 28 (K): CB 28.066 28.066 30.015 -1.949 RESID 28 (K): H 8.096 8.096 7.882 0.214 RESID 29 (W): HA 5.397 5.397 5.343 0.054 RESID 29 (W): C 177.187 177.187 174.926 2.261 RESID 29 (W): CA 55.704 55.704 53.118 2.586 RESID 29 (W): CB 31.279 31.279 29.844 1.435 RESID 30 (C): N 119.238 119.238 119.043 0.195 RESID 30 (C): HA 4.896 4.896 5.074 -0.178 RESID 30 (C): C 174.364 174.364 174.763 -0.399 RESID 30 (C): CA 55.586 55.586 58.144 -2.558 RESID 30 (C): CB 40.206 40.206 29.731 10.475 RESID 30 (C): H 8.447 8.447 8.066 0.381 RESID 31 (K): N 124.793 124.793 120.824 3.969 RESID 31 (K): HA 5.041 5.041 4.904 0.137 RESID 31 (K): C 175.662 175.662 174.910 0.752 RESID 31 (K): CA 55.176 55.176 54.132 1.044 RESID 31 (K): CB 35.875 35.875 35.954 -0.079 RESID 31 (K): H 9.191 9.191 8.853 0.338 RESID 32 (V): N 121.483 121.483 122.259 -0.776 RESID 32 (V): HA 3.821 3.821 3.902 -0.081 RESID 32 (V): C 175.973 175.973 174.880 1.093 RESID 32 (V): CA 64.073 64.073 59.353 4.720 RESID 32 (V): CB 32.368 32.368 33.332 -0.964 RESID 32 (V): H 8.424 8.424 8.581 -0.157 RESID 33 (L): N 128.865 128.865 129.641 -0.776 RESID 33 (L): HA 4.307 4.307 4.231 0.076 RESID 33 (L): C 175.217 175.217 176.904 -1.687 RESID 33 (L): CA 55.315 55.315 55.360 -0.045 RESID 33 (L): CB 42.589 42.589 42.058 0.531 RESID 33 (L): H 8.045 8.045 8.217 -0.172 N HA C CA CB H RESID 3 (C): -0.003 0.300 -1.830 -2.764 14.300 -0.008 RESID 4 (K): -2.350 0.137 -2.625 -1.217 1.309 0.498 RESID 5 (G): 2.079 ----- -1.938 -2.676 ----- -0.222 RESID 6 (F): -1.615 -1.327 0.968 -0.430 -2.175 -0.632 RESID 7 (W): 3.890 -0.762 -0.658 1.011 -1.839 0.982 RESID 8 (K): -0.456 0.285 0.826 -3.025 0.104 -0.103 RESID 9 (S): 2.944 -0.123 -0.671 2.078 0.142 0.180 RESID 10 (C): -1.921 0.080 -1.005 -2.705 16.115 -0.278 RESID 11 (V): 7.412 -0.282 ----- 0.818 0.011 0.468 RESID 12 (P): ----- -0.461 -0.915 0.342 0.543 ----- RESID 13 (G): -1.065 ----- -0.164 0.239 ----- 0.224 RESID 14 (K): -2.747 0.173 -1.228 -1.080 -0.606 -0.042 RESID 15 (N): 1.329 0.208 0.232 -0.097 -0.217 0.454 RESID 16 (E): 0.038 0.152 0.789 -0.718 2.612 0.264 RESID 17 (C): -0.178 1.033 -0.310 -4.754 13.070 0.109 RESID 18 (C): -1.989 0.185 -3.260 -4.797 13.631 0.781 RESID 19 (S): -3.083 0.003 -0.686 -0.147 -0.409 -0.103 RESID 20 (G): 0.061 ----- -0.724 -0.349 ----- -0.012 RESID 21 (Y): -2.249 0.417 -0.649 -1.337 2.046 0.292 RESID 22 (A): -3.213 -0.004 1.497 0.094 1.508 0.957 RESID 23 (C): 4.535 -0.408 -0.281 -2.577 12.366 0.499 RESID 24 (S): 3.309 -0.497 1.035 0.508 -0.821 -0.505 RESID 25 (S): 1.087 -0.257 -0.530 1.642 -0.774 0.040 RESID 26 (R): -0.998 0.094 0.731 -0.414 1.212 -0.317 RESID 27 (D): -0.075 -0.005 ----- 1.361 0.074 0.016 RESID 28 (K): -2.766 -0.038 ----- 0.216 -1.949 0.214 RESID 29 (W): ----- 0.054 2.261 2.586 1.435 ----- RESID 30 (C): 0.195 -0.178 -0.399 -2.558 10.475 0.381 RESID 31 (K): 3.969 0.137 0.752 1.044 -0.079 0.338 RESID 32 (V): -0.776 -0.081 1.093 4.720 -0.964 -0.157 RESID 33 (L): -0.776 0.076 -1.687 -0.045 0.531 -0.172 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 30 Average Difference: -0.170 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 35 Average Difference: 0.038 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 29 Average Difference: 0.322 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 2.067 ppm Count: 32 Average Difference: 0.463 +/- 2.046 ppm DATA CS_STAT_INFO CB RMS: 6.209 ppm Count: 29 Average Difference: -2.788 +/- 5.646 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 30 Average Difference: -0.156 +/- 0.393 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.755 0.912 RESID 2 (E): HA 4.426 4.426 4.448 -0.022 RESID 2 (E): C 175.960 175.960 175.865 0.095 RESID 2 (E): CA 56.073 56.073 56.470 -0.397 RESID 2 (E): CB 30.439 30.439 30.322 0.117 RESID 2 (E): H 8.716 8.716 8.944 -0.228 RESID 3 (C): N 119.340 119.340 117.672 1.668 RESID 3 (C): HA 4.822 4.822 4.657 0.165 RESID 3 (C): C 173.426 173.426 174.543 -1.117 RESID 3 (C): CA 54.700 54.700 56.343 -1.643 RESID 3 (C): CB 42.616 42.616 30.284 12.332 RESID 3 (C): H 8.457 8.457 8.441 0.016 RESID 4 (K): N 121.064 121.064 122.278 -1.214 RESID 4 (K): HA 4.326 4.326 4.144 0.182 RESID 4 (K): C 174.620 174.620 176.968 -2.348 RESID 4 (K): CA 55.603 55.603 56.689 -1.086 RESID 4 (K): CB 34.310 34.310 32.947 1.363 RESID 4 (K): H 8.763 8.763 8.207 0.556 RESID 5 (G): N 109.502 109.502 107.205 2.297 RESID 5 (G): C 171.833 171.833 173.500 -1.667 RESID 5 (G): CA 42.642 42.642 45.018 -2.376 RESID 5 (G): H 7.983 7.983 7.972 0.011 RESID 6 (F): N 117.331 117.331 119.547 -2.216 RESID 6 (F): HA 3.626 3.626 4.889 -1.263 RESID 6 (F): C 176.435 176.435 174.929 1.506 RESID 6 (F): CA 57.913 57.913 58.115 -0.202 RESID 6 (F): CB 39.083 39.083 40.933 -1.850 RESID 6 (F): H 7.581 7.581 7.725 -0.144 RESID 7 (W): N 123.869 123.869 116.705 7.164 RESID 7 (W): HA 3.588 3.588 4.575 -0.987 RESID 7 (W): C 175.204 175.204 175.682 -0.478 RESID 7 (W): CA 58.520 58.520 55.800 2.720 RESID 7 (W): CB 28.287 28.287 28.953 -0.666 RESID 7 (W): H 8.997 8.997 7.304 1.692 RESID 8 (K): N 118.614 118.614 121.486 -2.872 RESID 8 (K): HA 4.510 4.510 4.226 0.283 RESID 8 (K): C 176.595 176.595 176.052 0.543 RESID 8 (K): CA 53.984 53.984 56.241 -2.257 RESID 8 (K): CB 32.796 32.796 32.856 -0.060 RESID 8 (K): H 7.719 7.719 7.299 0.420 RESID 9 (S): N 116.747 116.747 114.642 2.105 RESID 9 (S): HA 4.808 4.808 4.859 -0.051 RESID 9 (S): C 172.976 172.976 173.209 -0.233 RESID 9 (S): CA 59.175 59.175 57.569 1.605 RESID 9 (S): CB 63.827 63.827 63.815 0.012 RESID 9 (S): H 8.430 8.430 8.297 0.133 RESID 10 (C): N 118.508 118.508 121.371 -2.863 RESID 10 (C): HA 4.978 4.978 5.183 -0.205 RESID 10 (C): C 172.556 172.556 173.150 -0.594 RESID 10 (C): CA 53.278 53.278 56.118 -2.841 RESID 10 (C): CB 46.760 46.760 31.276 15.484 RESID 10 (C): H 8.142 8.142 7.903 0.239 RESID 11 (V): N 122.963 122.963 114.948 8.015 RESID 11 (V): HA 4.335 4.335 4.693 -0.358 RESID 11 (V): CA 59.324 59.324 57.716 1.608 RESID 11 (V): CB 32.923 32.923 32.359 0.564 RESID 11 (V): H 8.835 8.835 8.376 0.459 RESID 12 (P): HA 3.943 3.943 4.435 -0.492 RESID 12 (P): C 176.806 176.806 177.659 -0.853 RESID 12 (P): CA 64.329 64.329 64.000 0.329 RESID 12 (P): CB 31.789 31.789 31.470 0.319 RESID 13 (G): N 111.847 111.847 112.963 -1.116 RESID 13 (G): C 174.856 174.856 175.029 -0.173 RESID 13 (G): CA 45.296 45.296 45.060 0.236 RESID 13 (G): H 8.826 8.826 8.609 0.217 RESID 14 (K): N 117.957 117.957 121.134 -3.177 RESID 14 (K): HA 4.483 4.483 4.320 0.163 RESID 14 (K): C 175.718 175.718 176.850 -1.132 RESID 14 (K): CA 55.413 55.413 56.518 -1.105 RESID 14 (K): CB 32.853 32.853 33.443 -0.590 RESID 14 (K): H 7.590 7.590 7.641 -0.051 RESID 15 (N): N 118.663 118.663 117.250 1.413 RESID 15 (N): HA 4.677 4.677 4.474 0.203 RESID 15 (N): C 175.372 175.372 175.311 0.061 RESID 15 (N): CA 53.622 53.622 53.588 0.034 RESID 15 (N): CB 37.371 37.371 37.039 0.332 RESID 15 (N): H 8.473 8.473 8.017 0.456 RESID 16 (E): N 115.492 115.492 114.794 0.698 RESID 16 (E): HA 4.304 4.304 4.098 0.206 RESID 16 (E): C 178.083 178.083 177.244 0.839 RESID 16 (E): CA 57.422 57.422 58.164 -0.742 RESID 16 (E): CB 32.526 32.526 29.879 2.647 RESID 16 (E): H 8.848 8.848 8.633 0.215 RESID 17 (C): N 117.244 117.244 117.156 0.088 RESID 17 (C): HA 5.176 5.176 4.092 1.084 RESID 17 (C): C 175.716 175.716 176.002 -0.286 RESID 17 (C): CA 55.530 55.530 60.196 -4.666 RESID 17 (C): CB 40.074 40.074 27.057 13.017 RESID 17 (C): H 8.278 8.278 8.120 0.158 RESID 18 (C): N 121.456 121.456 123.011 -1.555 RESID 18 (C): HA 4.566 4.566 4.366 0.200 RESID 18 (C): C 172.720 172.720 175.937 -3.217 RESID 18 (C): CA 54.336 54.336 59.067 -4.731 RESID 18 (C): CB 41.143 41.143 27.529 13.614 RESID 18 (C): H 9.308 9.308 8.482 0.827 RESID 19 (S): N 114.196 114.196 117.294 -3.098 RESID 19 (S): HA 4.273 4.273 4.267 0.006 RESID 19 (S): C 175.114 175.114 175.783 -0.669 RESID 19 (S): CA 60.335 60.335 60.368 -0.033 RESID 19 (S): CB 63.047 63.047 63.468 -0.420 RESID 19 (S): H 8.461 8.461 8.571 -0.110 RESID 20 (G): N 113.736 113.736 113.484 0.252 RESID 20 (G): C 173.468 173.468 174.122 -0.654 RESID 20 (G): CA 44.582 44.582 44.851 -0.269 RESID 20 (G): H 8.836 8.836 8.661 0.175 RESID 21 (Y): N 118.820 118.820 121.168 -2.348 RESID 21 (Y): HA 5.269 5.269 4.832 0.437 RESID 21 (Y): C 174.011 174.011 174.625 -0.614 RESID 21 (Y): CA 56.055 56.055 57.371 -1.316 RESID 21 (Y): CB 41.659 41.659 39.536 2.123 RESID 21 (Y): H 8.276 8.276 8.011 0.265 RESID 22 (A): N 120.868 120.868 123.756 -2.888 RESID 22 (A): HA 4.653 4.653 4.659 -0.006 RESID 22 (A): C 176.439 176.439 175.218 1.221 RESID 22 (A): CA 50.971 50.971 50.615 0.356 RESID 22 (A): CB 23.106 23.106 21.647 1.459 RESID 22 (A): H 9.357 9.357 8.301 1.056 RESID 23 (C): N 122.679 122.679 118.053 4.626 RESID 23 (C): HA 4.565 4.565 5.107 -0.542 RESID 23 (C): C 174.530 174.530 174.823 -0.293 RESID 23 (C): CA 55.704 55.704 58.259 -2.555 RESID 23 (C): CB 41.840 41.840 29.496 12.344 RESID 23 (C): H 8.917 8.917 8.414 0.503 RESID 24 (S): N 123.845 123.845 120.491 3.354 RESID 24 (S): HA 4.455 4.455 4.977 -0.522 RESID 24 (S): C 175.964 175.964 174.963 1.001 RESID 24 (S): CA 57.449 57.449 56.980 0.469 RESID 24 (S): CB 63.616 63.616 64.493 -0.877 RESID 24 (S): H 8.057 8.057 8.685 -0.628 RESID 25 (S): N 124.964 124.964 124.180 0.784 RESID 25 (S): HA 3.977 3.977 4.214 -0.237 RESID 25 (S): C 174.925 174.925 175.705 -0.780 RESID 25 (S): CA 61.411 61.411 59.938 1.474 RESID 25 (S): CB 62.650 62.650 63.443 -0.793 RESID 25 (S): H 9.029 9.029 9.067 -0.038 RESID 26 (R): N 119.221 119.221 120.353 -1.132 RESID 26 (R): HA 4.125 4.125 4.033 0.092 RESID 26 (R): C 177.031 177.031 177.037 -0.006 RESID 26 (R): CA 57.935 57.935 58.535 -0.600 RESID 26 (R): CB 31.120 31.120 30.305 0.815 RESID 26 (R): H 7.880 7.880 8.344 -0.464 RESID 27 (D): N 115.090 115.090 114.691 0.399 RESID 27 (D): HA 4.273 4.273 4.378 -0.105 RESID 27 (D): CA 54.557 54.557 52.987 1.570 RESID 27 (D): CB 40.955 40.955 40.947 0.008 RESID 27 (D): H 7.396 7.396 7.512 -0.116 RESID 28 (K): N 114.145 114.145 117.247 -3.102 RESID 28 (K): HA 3.842 3.842 4.006 -0.164 RESID 28 (K): CA 57.486 57.486 57.393 0.093 RESID 28 (K): CB 28.066 28.066 30.117 -2.051 RESID 28 (K): H 8.096 8.096 7.897 0.199 RESID 29 (W): HA 5.397 5.397 5.391 0.006 RESID 29 (W): C 177.187 177.187 174.828 2.359 RESID 29 (W): CA 55.704 55.704 53.246 2.458 RESID 29 (W): CB 31.279 31.279 30.046 1.233 RESID 30 (C): N 119.238 119.238 119.026 0.212 RESID 30 (C): HA 4.896 4.896 5.185 -0.289 RESID 30 (C): C 174.364 174.364 174.687 -0.323 RESID 30 (C): CA 55.586 55.586 58.203 -2.618 RESID 30 (C): CB 40.206 40.206 29.727 10.479 RESID 30 (C): H 8.447 8.447 8.208 0.239 RESID 31 (K): N 124.793 124.793 119.860 4.933 RESID 31 (K): HA 5.041 5.041 4.928 0.113 RESID 31 (K): C 175.662 175.662 174.813 0.849 RESID 31 (K): CA 55.176 55.176 54.601 0.575 RESID 31 (K): CB 35.875 35.875 35.927 -0.052 RESID 31 (K): H 9.191 9.191 8.739 0.452 RESID 32 (V): N 121.483 121.483 121.623 -0.140 RESID 32 (V): HA 3.821 3.821 3.877 -0.056 RESID 32 (V): C 175.973 175.973 174.623 1.350 RESID 32 (V): CA 64.073 64.073 59.837 4.236 RESID 32 (V): CB 32.368 32.368 33.809 -1.442 RESID 32 (V): H 8.424 8.424 8.547 -0.123 RESID 33 (L): N 128.865 128.865 128.876 -0.011 RESID 33 (L): HA 4.307 4.307 4.220 0.087 RESID 33 (L): C 175.217 175.217 177.146 -1.929 RESID 33 (L): CA 55.315 55.315 55.553 -0.238 RESID 33 (L): CB 42.589 42.589 42.032 0.557 RESID 33 (L): H 8.045 8.045 8.248 -0.203 N HA C CA CB H RESID 3 (C): 1.668 0.165 -1.117 -1.643 12.332 0.016 RESID 4 (K): -1.214 0.182 -2.348 -1.086 1.363 0.556 RESID 5 (G): 2.297 ----- -1.667 -2.376 ----- 0.011 RESID 6 (F): -2.216 -1.263 1.506 -0.202 -1.850 -0.144 RESID 7 (W): 7.164 -0.987 -0.478 2.720 -0.666 1.692 RESID 8 (K): -2.872 0.283 0.543 -2.257 -0.060 0.420 RESID 9 (S): 2.105 -0.051 -0.233 1.605 0.012 0.133 RESID 10 (C): -2.863 -0.205 -0.594 -2.841 15.484 0.239 RESID 11 (V): 8.015 -0.358 ----- 1.608 0.564 0.459 RESID 12 (P): ----- -0.492 -0.853 0.329 0.319 ----- RESID 13 (G): -1.116 ----- -0.173 0.236 ----- 0.217 RESID 14 (K): -3.177 0.163 -1.132 -1.105 -0.590 -0.051 RESID 15 (N): 1.413 0.203 0.061 0.034 0.332 0.456 RESID 16 (E): 0.698 0.206 0.839 -0.742 2.647 0.215 RESID 17 (C): 0.088 1.084 -0.286 -4.666 13.017 0.158 RESID 18 (C): -1.555 0.200 -3.217 -4.731 13.614 0.827 RESID 19 (S): -3.098 0.006 -0.669 -0.033 -0.420 -0.110 RESID 20 (G): 0.252 ----- -0.654 -0.269 ----- 0.175 RESID 21 (Y): -2.348 0.437 -0.614 -1.316 2.123 0.265 RESID 22 (A): -2.888 -0.006 1.221 0.356 1.459 1.056 RESID 23 (C): 4.626 -0.542 -0.293 -2.555 12.344 0.503 RESID 24 (S): 3.354 -0.522 1.001 0.469 -0.877 -0.628 RESID 25 (S): 0.784 -0.237 -0.780 1.474 -0.793 -0.038 RESID 26 (R): -1.132 0.092 -0.006 -0.600 0.815 -0.464 RESID 27 (D): 0.399 -0.105 ----- 1.570 0.008 -0.116 RESID 28 (K): -3.102 -0.164 ----- 0.093 -2.051 0.199 RESID 29 (W): ----- 0.006 2.359 2.458 1.233 ----- RESID 30 (C): 0.212 -0.289 -0.323 -2.618 10.479 0.239 RESID 31 (K): 4.933 0.113 0.849 0.575 -0.052 0.452 RESID 32 (V): -0.140 -0.056 1.350 4.236 -1.442 -0.123 RESID 33 (L): -0.011 0.087 -1.929 -0.238 0.557 -0.203 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 30 Average Difference: -0.373 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 35 Average Difference: 0.043 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 29 Average Difference: 0.260 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.988 ppm Count: 32 Average Difference: 0.372 +/- 1.984 ppm DATA CS_STAT_INFO CB RMS: 5.987 ppm Count: 29 Average Difference: -2.759 +/- 5.407 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 30 Average Difference: -0.206 +/- 0.451 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.636 1.031 RESID 2 (E): HA 4.426 4.426 4.840 -0.414 RESID 2 (E): C 175.960 175.960 174.873 1.087 RESID 2 (E): CA 56.073 56.073 56.037 0.036 RESID 2 (E): CB 30.439 30.439 30.848 -0.409 RESID 2 (E): H 8.716 8.716 8.963 -0.247 RESID 3 (C): N 119.340 119.340 118.852 0.488 RESID 3 (C): HA 4.822 4.822 4.764 0.058 RESID 3 (C): C 173.426 173.426 174.596 -1.170 RESID 3 (C): CA 54.700 54.700 57.055 -2.355 RESID 3 (C): CB 42.616 42.616 30.212 12.404 RESID 3 (C): H 8.457 8.457 8.398 0.059 RESID 4 (K): N 121.064 121.064 123.092 -2.028 RESID 4 (K): HA 4.326 4.326 4.293 0.033 RESID 4 (K): C 174.620 174.620 176.873 -2.253 RESID 4 (K): CA 55.603 55.603 56.631 -1.028 RESID 4 (K): CB 34.310 34.310 33.048 1.262 RESID 4 (K): H 8.763 8.763 8.418 0.345 RESID 5 (G): N 109.502 109.502 107.479 2.023 RESID 5 (G): C 171.833 171.833 173.798 -1.965 RESID 5 (G): CA 42.642 42.642 45.326 -2.684 RESID 5 (G): H 7.983 7.983 8.228 -0.245 RESID 6 (F): N 117.331 117.331 119.108 -1.777 RESID 6 (F): HA 3.626 3.626 4.981 -1.355 RESID 6 (F): C 176.435 176.435 175.268 1.167 RESID 6 (F): CA 57.913 57.913 57.939 -0.026 RESID 6 (F): CB 39.083 39.083 41.092 -2.009 RESID 6 (F): H 7.581 7.581 8.283 -0.702 RESID 7 (W): N 123.869 123.869 119.750 4.119 RESID 7 (W): HA 3.588 3.588 4.353 -0.765 RESID 7 (W): C 175.204 175.204 175.811 -0.607 RESID 7 (W): CA 58.520 58.520 57.100 1.420 RESID 7 (W): CB 28.287 28.287 30.263 -1.976 RESID 7 (W): H 8.997 8.997 7.973 1.024 RESID 8 (K): N 118.614 118.614 119.161 -0.547 RESID 8 (K): HA 4.510 4.510 4.261 0.249 RESID 8 (K): C 176.595 176.595 175.736 0.859 RESID 8 (K): CA 53.984 53.984 56.820 -2.836 RESID 8 (K): CB 32.796 32.796 32.538 0.258 RESID 8 (K): H 7.719 7.719 7.768 -0.049 RESID 9 (S): N 116.747 116.747 111.982 4.765 RESID 9 (S): HA 4.808 4.808 4.841 -0.033 RESID 9 (S): C 172.976 172.976 174.025 -1.049 RESID 9 (S): CA 59.175 59.175 57.233 1.942 RESID 9 (S): CB 63.827 63.827 63.625 0.202 RESID 9 (S): H 8.430 8.430 8.234 0.196 RESID 10 (C): N 118.508 118.508 120.814 -2.306 RESID 10 (C): HA 4.978 4.978 5.154 -0.176 RESID 10 (C): C 172.556 172.556 173.121 -0.565 RESID 10 (C): CA 53.278 53.278 56.951 -3.673 RESID 10 (C): CB 46.760 46.760 31.338 15.421 RESID 10 (C): H 8.142 8.142 7.774 0.368 RESID 11 (V): N 122.963 122.963 115.199 7.764 RESID 11 (V): HA 4.335 4.335 4.543 -0.208 RESID 11 (V): CA 59.324 59.324 57.490 1.834 RESID 11 (V): CB 32.923 32.923 32.358 0.565 RESID 11 (V): H 8.835 8.835 8.018 0.817 RESID 12 (P): HA 3.943 3.943 4.354 -0.411 RESID 12 (P): C 176.806 176.806 177.749 -0.943 RESID 12 (P): CA 64.329 64.329 63.671 0.658 RESID 12 (P): CB 31.789 31.789 31.296 0.493 RESID 13 (G): N 111.847 111.847 114.716 -2.869 RESID 13 (G): C 174.856 174.856 175.065 -0.209 RESID 13 (G): CA 45.296 45.296 45.112 0.184 RESID 13 (G): H 8.826 8.826 8.573 0.253 RESID 14 (K): N 117.957 117.957 120.731 -2.774 RESID 14 (K): HA 4.483 4.483 4.224 0.259 RESID 14 (K): C 175.718 175.718 176.969 -1.251 RESID 14 (K): CA 55.413 55.413 56.881 -1.468 RESID 14 (K): CB 32.853 32.853 33.412 -0.559 RESID 14 (K): H 7.590 7.590 7.494 0.096 RESID 15 (N): N 118.663 118.663 115.739 2.924 RESID 15 (N): HA 4.677 4.677 4.490 0.187 RESID 15 (N): C 175.372 175.372 175.218 0.154 RESID 15 (N): CA 53.622 53.622 53.819 -0.197 RESID 15 (N): CB 37.371 37.371 36.967 0.404 RESID 15 (N): H 8.473 8.473 8.036 0.437 RESID 16 (E): N 115.492 115.492 114.937 0.555 RESID 16 (E): HA 4.304 4.304 4.139 0.165 RESID 16 (E): C 178.083 178.083 177.401 0.682 RESID 16 (E): CA 57.422 57.422 58.154 -0.732 RESID 16 (E): CB 32.526 32.526 30.030 2.496 RESID 16 (E): H 8.848 8.848 8.744 0.104 RESID 17 (C): N 117.244 117.244 117.471 -0.227 RESID 17 (C): HA 5.176 5.176 4.144 1.032 RESID 17 (C): C 175.716 175.716 175.988 -0.272 RESID 17 (C): CA 55.530 55.530 60.440 -4.910 RESID 17 (C): CB 40.074 40.074 27.107 12.967 RESID 17 (C): H 8.278 8.278 8.224 0.054 RESID 18 (C): N 121.456 121.456 123.009 -1.553 RESID 18 (C): HA 4.566 4.566 4.401 0.165 RESID 18 (C): C 172.720 172.720 175.969 -3.249 RESID 18 (C): CA 54.336 54.336 59.047 -4.711 RESID 18 (C): CB 41.143 41.143 27.545 13.598 RESID 18 (C): H 9.308 9.308 8.534 0.774 RESID 19 (S): N 114.196 114.196 117.321 -3.125 RESID 19 (S): HA 4.273 4.273 4.278 -0.005 RESID 19 (S): C 175.114 175.114 175.804 -0.690 RESID 19 (S): CA 60.335 60.335 60.288 0.047 RESID 19 (S): CB 63.047 63.047 63.509 -0.462 RESID 19 (S): H 8.461 8.461 8.563 -0.102 RESID 20 (G): N 113.736 113.736 113.682 0.054 RESID 20 (G): C 173.468 173.468 174.112 -0.644 RESID 20 (G): CA 44.582 44.582 44.844 -0.262 RESID 20 (G): H 8.836 8.836 8.671 0.165 RESID 21 (Y): N 118.820 118.820 121.144 -2.324 RESID 21 (Y): HA 5.269 5.269 4.853 0.416 RESID 21 (Y): C 174.011 174.011 174.680 -0.669 RESID 21 (Y): CA 56.055 56.055 57.397 -1.342 RESID 21 (Y): CB 41.659 41.659 39.567 2.092 RESID 21 (Y): H 8.276 8.276 7.989 0.287 RESID 22 (A): N 120.868 120.868 124.113 -3.245 RESID 22 (A): HA 4.653 4.653 4.690 -0.037 RESID 22 (A): C 176.439 176.439 175.096 1.343 RESID 22 (A): CA 50.971 50.971 50.333 0.638 RESID 22 (A): CB 23.106 23.106 21.629 1.477 RESID 22 (A): H 9.357 9.357 8.391 0.966 RESID 23 (C): N 122.679 122.679 118.089 4.590 RESID 23 (C): HA 4.565 4.565 4.977 -0.412 RESID 23 (C): C 174.530 174.530 174.811 -0.281 RESID 23 (C): CA 55.704 55.704 58.264 -2.560 RESID 23 (C): CB 41.840 41.840 29.490 12.350 RESID 23 (C): H 8.917 8.917 8.415 0.502 RESID 24 (S): N 123.845 123.845 120.504 3.341 RESID 24 (S): HA 4.455 4.455 4.900 -0.445 RESID 24 (S): C 175.964 175.964 174.601 1.363 RESID 24 (S): CA 57.449 57.449 57.056 0.393 RESID 24 (S): CB 63.616 63.616 64.516 -0.900 RESID 24 (S): H 8.057 8.057 8.618 -0.561 RESID 25 (S): N 124.964 124.964 123.888 1.076 RESID 25 (S): HA 3.977 3.977 4.200 -0.223 RESID 25 (S): C 174.925 174.925 175.593 -0.668 RESID 25 (S): CA 61.411 61.411 59.741 1.670 RESID 25 (S): CB 62.650 62.650 63.321 -0.671 RESID 25 (S): H 9.029 9.029 9.024 0.005 RESID 26 (R): N 119.221 119.221 119.996 -0.775 RESID 26 (R): HA 4.125 4.125 4.026 0.099 RESID 26 (R): C 177.031 177.031 176.818 0.213 RESID 26 (R): CA 57.935 57.935 58.359 -0.424 RESID 26 (R): CB 31.120 31.120 30.281 0.839 RESID 26 (R): H 7.880 7.880 8.198 -0.318 RESID 27 (D): N 115.090 115.090 115.166 -0.076 RESID 27 (D): HA 4.273 4.273 4.301 -0.028 RESID 27 (D): CA 54.557 54.557 53.233 1.324 RESID 27 (D): CB 40.955 40.955 40.657 0.298 RESID 27 (D): H 7.396 7.396 7.473 -0.077 RESID 28 (K): N 114.145 114.145 116.391 -2.246 RESID 28 (K): HA 3.842 3.842 3.892 -0.050 RESID 28 (K): CA 57.486 57.486 57.316 0.170 RESID 28 (K): CB 28.066 28.066 30.086 -2.020 RESID 28 (K): H 8.096 8.096 7.816 0.280 RESID 29 (W): HA 5.397 5.397 5.316 0.081 RESID 29 (W): C 177.187 177.187 174.960 2.227 RESID 29 (W): CA 55.704 55.704 53.111 2.593 RESID 29 (W): CB 31.279 31.279 29.871 1.408 RESID 30 (C): N 119.238 119.238 119.030 0.208 RESID 30 (C): HA 4.896 4.896 5.097 -0.201 RESID 30 (C): C 174.364 174.364 174.799 -0.435 RESID 30 (C): CA 55.586 55.586 58.165 -2.579 RESID 30 (C): CB 40.206 40.206 29.751 10.455 RESID 30 (C): H 8.447 8.447 8.106 0.341 RESID 31 (K): N 124.793 124.793 120.417 4.376 RESID 31 (K): HA 5.041 5.041 4.932 0.109 RESID 31 (K): C 175.662 175.662 175.020 0.642 RESID 31 (K): CA 55.176 55.176 54.356 0.820 RESID 31 (K): CB 35.875 35.875 35.995 -0.120 RESID 31 (K): H 9.191 9.191 8.829 0.362 RESID 32 (V): N 121.483 121.483 121.473 0.010 RESID 32 (V): HA 3.821 3.821 3.826 -0.005 RESID 32 (V): C 175.973 175.973 174.817 1.156 RESID 32 (V): CA 64.073 64.073 60.775 3.298 RESID 32 (V): CB 32.368 32.368 33.417 -1.049 RESID 32 (V): H 8.424 8.424 8.473 -0.049 RESID 33 (L): N 128.865 128.865 128.684 0.181 RESID 33 (L): HA 4.307 4.307 4.379 -0.072 RESID 33 (L): C 175.217 175.217 177.280 -2.063 RESID 33 (L): CA 55.315 55.315 54.963 0.352 RESID 33 (L): CB 42.589 42.589 42.082 0.507 RESID 33 (L): H 8.045 8.045 8.297 -0.252 N HA C CA CB H RESID 3 (C): 0.488 0.058 -1.170 -2.355 12.404 0.059 RESID 4 (K): -2.028 0.033 -2.253 -1.028 1.262 0.345 RESID 5 (G): 2.023 ----- -1.965 -2.684 ----- -0.245 RESID 6 (F): -1.777 -1.355 1.167 -0.026 -2.009 -0.702 RESID 7 (W): 4.119 -0.765 -0.607 1.420 -1.976 1.024 RESID 8 (K): -0.547 0.249 0.859 -2.836 0.258 -0.049 RESID 9 (S): 4.765 -0.033 -1.049 1.942 0.202 0.196 RESID 10 (C): -2.306 -0.176 -0.565 -3.673 15.421 0.368 RESID 11 (V): 7.764 -0.208 ----- 1.834 0.565 0.817 RESID 12 (P): ----- -0.411 -0.943 0.658 0.493 ----- RESID 13 (G): -2.869 ----- -0.209 0.184 ----- 0.253 RESID 14 (K): -2.774 0.259 -1.251 -1.468 -0.559 0.096 RESID 15 (N): 2.924 0.187 0.154 -0.197 0.404 0.437 RESID 16 (E): 0.555 0.165 0.682 -0.732 2.496 0.104 RESID 17 (C): -0.227 1.032 -0.272 -4.910 12.967 0.054 RESID 18 (C): -1.553 0.165 -3.249 -4.711 13.598 0.774 RESID 19 (S): -3.125 -0.005 -0.690 0.047 -0.462 -0.102 RESID 20 (G): 0.054 ----- -0.644 -0.262 ----- 0.165 RESID 21 (Y): -2.324 0.416 -0.669 -1.342 2.092 0.287 RESID 22 (A): -3.245 -0.037 1.343 0.638 1.477 0.966 RESID 23 (C): 4.590 -0.412 -0.281 -2.560 12.350 0.502 RESID 24 (S): 3.341 -0.445 1.363 0.393 -0.900 -0.561 RESID 25 (S): 1.076 -0.223 -0.668 1.670 -0.671 0.005 RESID 26 (R): -0.775 0.099 0.213 -0.424 0.839 -0.318 RESID 27 (D): -0.076 -0.028 ----- 1.324 0.298 -0.077 RESID 28 (K): -2.246 -0.050 ----- 0.170 -2.020 0.280 RESID 29 (W): ----- 0.081 2.227 2.593 1.408 ----- RESID 30 (C): 0.208 -0.201 -0.435 -2.579 10.455 0.341 RESID 31 (K): 4.376 0.109 0.642 0.820 -0.120 0.362 RESID 32 (V): 0.010 -0.005 1.156 3.298 -1.049 -0.049 RESID 33 (L): 0.181 -0.072 -2.063 0.352 0.507 -0.252 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 30 Average Difference: -0.388 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 35 Average Difference: 0.055 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 29 Average Difference: 0.279 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 2.037 ppm Count: 32 Average Difference: 0.450 +/- 2.018 ppm DATA CS_STAT_INFO CB RMS: 5.988 ppm Count: 29 Average Difference: -2.735 +/- 5.421 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 30 Average Difference: -0.161 +/- 0.409 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.170 0.497 RESID 2 (E): HA 4.426 4.426 4.560 -0.134 RESID 2 (E): C 175.960 175.960 175.684 0.276 RESID 2 (E): CA 56.073 56.073 55.834 0.240 RESID 2 (E): CB 30.439 30.439 31.122 -0.683 RESID 2 (E): H 8.716 8.716 8.249 0.467 RESID 3 (C): N 119.340 119.340 118.691 0.649 RESID 3 (C): HA 4.822 4.822 4.683 0.139 RESID 3 (C): C 173.426 173.426 174.578 -1.152 RESID 3 (C): CA 54.700 54.700 56.645 -1.945 RESID 3 (C): CB 42.616 42.616 29.958 12.658 RESID 3 (C): H 8.457 8.457 8.430 0.027 RESID 4 (K): N 121.064 121.064 123.028 -1.964 RESID 4 (K): HA 4.326 4.326 4.201 0.125 RESID 4 (K): C 174.620 174.620 176.722 -2.102 RESID 4 (K): CA 55.603 55.603 56.641 -1.038 RESID 4 (K): CB 34.310 34.310 33.007 1.303 RESID 4 (K): H 8.763 8.763 8.309 0.454 RESID 5 (G): N 109.502 109.502 107.204 2.298 RESID 5 (G): C 171.833 171.833 173.797 -1.964 RESID 5 (G): CA 42.642 42.642 45.285 -2.643 RESID 5 (G): H 7.983 7.983 8.015 -0.032 RESID 6 (F): N 117.331 117.331 118.586 -1.255 RESID 6 (F): HA 3.626 3.626 4.985 -1.359 RESID 6 (F): C 176.435 176.435 174.860 1.575 RESID 6 (F): CA 57.913 57.913 58.322 -0.409 RESID 6 (F): CB 39.083 39.083 41.140 -2.057 RESID 6 (F): H 7.581 7.581 8.176 -0.595 RESID 7 (W): N 123.869 123.869 116.744 7.125 RESID 7 (W): HA 3.588 3.588 4.464 -0.876 RESID 7 (W): C 175.204 175.204 175.625 -0.421 RESID 7 (W): CA 58.520 58.520 56.176 2.344 RESID 7 (W): CB 28.287 28.287 28.870 -0.583 RESID 7 (W): H 8.997 8.997 7.705 1.292 RESID 8 (K): N 118.614 118.614 120.584 -1.970 RESID 8 (K): HA 4.510 4.510 3.705 0.805 RESID 8 (K): C 176.595 176.595 175.939 0.656 RESID 8 (K): CA 53.984 53.984 56.333 -2.349 RESID 8 (K): CB 32.796 32.796 32.418 0.378 RESID 8 (K): H 7.719 7.719 7.223 0.496 RESID 9 (S): N 116.747 116.747 114.450 2.297 RESID 9 (S): HA 4.808 4.808 4.869 -0.061 RESID 9 (S): C 172.976 172.976 173.326 -0.350 RESID 9 (S): CA 59.175 59.175 57.452 1.724 RESID 9 (S): CB 63.827 63.827 63.853 -0.026 RESID 9 (S): H 8.430 8.430 8.180 0.250 RESID 10 (C): N 118.508 118.508 121.577 -3.069 RESID 10 (C): HA 4.978 4.978 4.995 -0.017 RESID 10 (C): C 172.556 172.556 173.016 -0.460 RESID 10 (C): CA 53.278 53.278 56.226 -2.948 RESID 10 (C): CB 46.760 46.760 30.746 16.014 RESID 10 (C): H 8.142 8.142 7.961 0.181 RESID 11 (V): N 122.963 122.963 114.800 8.163 RESID 11 (V): HA 4.335 4.335 4.570 -0.235 RESID 11 (V): CA 59.324 59.324 57.752 1.572 RESID 11 (V): CB 32.923 32.923 32.855 0.068 RESID 11 (V): H 8.835 8.835 8.088 0.747 RESID 12 (P): HA 3.943 3.943 4.444 -0.501 RESID 12 (P): C 176.806 176.806 177.662 -0.856 RESID 12 (P): CA 64.329 64.329 64.123 0.206 RESID 12 (P): CB 31.789 31.789 31.640 0.149 RESID 13 (G): N 111.847 111.847 112.256 -0.409 RESID 13 (G): C 174.856 174.856 175.027 -0.171 RESID 13 (G): CA 45.296 45.296 45.103 0.193 RESID 13 (G): H 8.826 8.826 8.574 0.252 RESID 14 (K): N 117.957 117.957 121.347 -3.390 RESID 14 (K): HA 4.483 4.483 4.159 0.324 RESID 14 (K): C 175.718 175.718 177.039 -1.321 RESID 14 (K): CA 55.413 55.413 57.177 -1.764 RESID 14 (K): CB 32.853 32.853 33.232 -0.379 RESID 14 (K): H 7.590 7.590 7.526 0.064 RESID 15 (N): N 118.663 118.663 114.764 3.899 RESID 15 (N): HA 4.677 4.677 4.488 0.189 RESID 15 (N): C 175.372 175.372 175.022 0.350 RESID 15 (N): CA 53.622 53.622 53.734 -0.112 RESID 15 (N): CB 37.371 37.371 36.707 0.664 RESID 15 (N): H 8.473 8.473 8.043 0.430 RESID 16 (E): N 115.492 115.492 115.594 -0.102 RESID 16 (E): HA 4.304 4.304 4.130 0.174 RESID 16 (E): C 178.083 178.083 177.445 0.638 RESID 16 (E): CA 57.422 57.422 58.005 -0.583 RESID 16 (E): CB 32.526 32.526 30.024 2.502 RESID 16 (E): H 8.848 8.848 8.687 0.161 RESID 17 (C): N 117.244 117.244 117.317 -0.073 RESID 17 (C): HA 5.176 5.176 4.137 1.039 RESID 17 (C): C 175.716 175.716 176.001 -0.285 RESID 17 (C): CA 55.530 55.530 60.511 -4.981 RESID 17 (C): CB 40.074 40.074 27.358 12.716 RESID 17 (C): H 8.278 8.278 8.148 0.130 RESID 18 (C): N 121.456 121.456 121.191 0.265 RESID 18 (C): HA 4.566 4.566 4.512 0.054 RESID 18 (C): C 172.720 172.720 175.775 -3.055 RESID 18 (C): CA 54.336 54.336 58.696 -4.360 RESID 18 (C): CB 41.143 41.143 28.199 12.944 RESID 18 (C): H 9.308 9.308 8.653 0.655 RESID 19 (S): N 114.196 114.196 118.311 -4.115 RESID 19 (S): HA 4.273 4.273 4.258 0.015 RESID 19 (S): C 175.114 175.114 175.724 -0.610 RESID 19 (S): CA 60.335 60.335 60.041 0.294 RESID 19 (S): CB 63.047 63.047 63.568 -0.521 RESID 19 (S): H 8.461 8.461 8.769 -0.308 RESID 20 (G): N 113.736 113.736 113.484 0.252 RESID 20 (G): C 173.468 173.468 174.139 -0.671 RESID 20 (G): CA 44.582 44.582 44.914 -0.332 RESID 20 (G): H 8.836 8.836 8.612 0.224 RESID 21 (Y): N 118.820 118.820 121.175 -2.355 RESID 21 (Y): HA 5.269 5.269 4.854 0.415 RESID 21 (Y): C 174.011 174.011 174.651 -0.640 RESID 21 (Y): CA 56.055 56.055 57.336 -1.281 RESID 21 (Y): CB 41.659 41.659 39.575 2.084 RESID 21 (Y): H 8.276 8.276 7.955 0.321 RESID 22 (A): N 120.868 120.868 124.203 -3.335 RESID 22 (A): HA 4.653 4.653 4.686 -0.033 RESID 22 (A): C 176.439 176.439 175.081 1.358 RESID 22 (A): CA 50.971 50.971 50.337 0.634 RESID 22 (A): CB 23.106 23.106 21.614 1.492 RESID 22 (A): H 9.357 9.357 8.353 1.004 RESID 23 (C): N 122.679 122.679 118.075 4.604 RESID 23 (C): HA 4.565 4.565 5.106 -0.541 RESID 23 (C): C 174.530 174.530 174.838 -0.308 RESID 23 (C): CA 55.704 55.704 58.233 -2.529 RESID 23 (C): CB 41.840 41.840 29.427 12.413 RESID 23 (C): H 8.917 8.917 8.415 0.502 RESID 24 (S): N 123.845 123.845 120.758 3.087 RESID 24 (S): HA 4.455 4.455 4.995 -0.540 RESID 24 (S): C 175.964 175.964 175.038 0.926 RESID 24 (S): CA 57.449 57.449 57.018 0.431 RESID 24 (S): CB 63.616 63.616 64.418 -0.802 RESID 24 (S): H 8.057 8.057 8.738 -0.681 RESID 25 (S): N 124.964 124.964 123.899 1.065 RESID 25 (S): HA 3.977 3.977 4.233 -0.256 RESID 25 (S): C 174.925 174.925 175.394 -0.469 RESID 25 (S): CA 61.411 61.411 59.802 1.609 RESID 25 (S): CB 62.650 62.650 63.460 -0.810 RESID 25 (S): H 9.029 9.029 8.954 0.075 RESID 26 (R): N 119.221 119.221 120.491 -1.270 RESID 26 (R): HA 4.125 4.125 4.046 0.079 RESID 26 (R): C 177.031 177.031 176.677 0.354 RESID 26 (R): CA 57.935 57.935 58.482 -0.547 RESID 26 (R): CB 31.120 31.120 30.222 0.898 RESID 26 (R): H 7.880 7.880 8.168 -0.288 RESID 27 (D): N 115.090 115.090 114.824 0.266 RESID 27 (D): HA 4.273 4.273 4.373 -0.100 RESID 27 (D): CA 54.557 54.557 52.956 1.601 RESID 27 (D): CB 40.955 40.955 40.867 0.088 RESID 27 (D): H 7.396 7.396 7.544 -0.148 RESID 28 (K): N 114.145 114.145 117.185 -3.040 RESID 28 (K): HA 3.842 3.842 3.975 -0.133 RESID 28 (K): CA 57.486 57.486 57.390 0.096 RESID 28 (K): CB 28.066 28.066 30.038 -1.972 RESID 28 (K): H 8.096 8.096 7.939 0.157 RESID 29 (W): HA 5.397 5.397 5.385 0.012 RESID 29 (W): C 177.187 177.187 175.070 2.117 RESID 29 (W): CA 55.704 55.704 53.306 2.398 RESID 29 (W): CB 31.279 31.279 30.051 1.228 RESID 30 (C): N 119.238 119.238 119.008 0.230 RESID 30 (C): HA 4.896 4.896 5.197 -0.301 RESID 30 (C): C 174.364 174.364 174.682 -0.318 RESID 30 (C): CA 55.586 55.586 58.181 -2.595 RESID 30 (C): CB 40.206 40.206 29.722 10.484 RESID 30 (C): H 8.447 8.447 8.172 0.275 RESID 31 (K): N 124.793 124.793 119.828 4.965 RESID 31 (K): HA 5.041 5.041 4.912 0.129 RESID 31 (K): C 175.662 175.662 174.678 0.984 RESID 31 (K): CA 55.176 55.176 54.542 0.634 RESID 31 (K): CB 35.875 35.875 36.005 -0.130 RESID 31 (K): H 9.191 9.191 8.743 0.448 RESID 32 (V): N 121.483 121.483 122.120 -0.637 RESID 32 (V): HA 3.821 3.821 3.951 -0.130 RESID 32 (V): C 175.973 175.973 174.469 1.504 RESID 32 (V): CA 64.073 64.073 59.761 4.312 RESID 32 (V): CB 32.368 32.368 33.886 -1.518 RESID 32 (V): H 8.424 8.424 8.573 -0.149 RESID 33 (L): N 128.865 128.865 128.863 0.002 RESID 33 (L): HA 4.307 4.307 4.323 -0.016 RESID 33 (L): C 175.217 175.217 177.344 -2.127 RESID 33 (L): CA 55.315 55.315 55.046 0.269 RESID 33 (L): CB 42.589 42.589 41.891 0.698 RESID 33 (L): H 8.045 8.045 8.310 -0.265 N HA C CA CB H RESID 3 (C): 0.649 0.139 -1.152 -1.945 12.658 0.027 RESID 4 (K): -1.964 0.125 -2.102 -1.038 1.303 0.454 RESID 5 (G): 2.298 ----- -1.964 -2.643 ----- -0.032 RESID 6 (F): -1.255 -1.359 1.575 -0.409 -2.057 -0.595 RESID 7 (W): 7.125 -0.876 -0.421 2.344 -0.583 1.292 RESID 8 (K): -1.970 0.805 0.656 -2.349 0.378 0.496 RESID 9 (S): 2.297 -0.061 -0.350 1.724 -0.026 0.250 RESID 10 (C): -3.069 -0.017 -0.460 -2.948 16.014 0.181 RESID 11 (V): 8.163 -0.235 ----- 1.572 0.068 0.747 RESID 12 (P): ----- -0.501 -0.856 0.206 0.149 ----- RESID 13 (G): -0.409 ----- -0.171 0.193 ----- 0.252 RESID 14 (K): -3.390 0.324 -1.321 -1.764 -0.379 0.064 RESID 15 (N): 3.899 0.189 0.350 -0.112 0.664 0.430 RESID 16 (E): -0.102 0.174 0.638 -0.583 2.502 0.161 RESID 17 (C): -0.073 1.039 -0.285 -4.981 12.716 0.130 RESID 18 (C): 0.265 0.054 -3.055 -4.360 12.944 0.655 RESID 19 (S): -4.115 0.015 -0.610 0.294 -0.521 -0.308 RESID 20 (G): 0.252 ----- -0.671 -0.332 ----- 0.224 RESID 21 (Y): -2.355 0.415 -0.640 -1.281 2.084 0.321 RESID 22 (A): -3.335 -0.033 1.358 0.634 1.492 1.004 RESID 23 (C): 4.604 -0.541 -0.308 -2.529 12.413 0.502 RESID 24 (S): 3.087 -0.540 0.926 0.431 -0.802 -0.681 RESID 25 (S): 1.065 -0.256 -0.469 1.609 -0.810 0.075 RESID 26 (R): -1.270 0.079 0.354 -0.547 0.898 -0.288 RESID 27 (D): 0.266 -0.100 ----- 1.601 0.088 -0.148 RESID 28 (K): -3.040 -0.133 ----- 0.096 -1.972 0.157 RESID 29 (W): ----- 0.012 2.117 2.398 1.228 ----- RESID 30 (C): 0.230 -0.301 -0.318 -2.595 10.484 0.275 RESID 31 (K): 4.965 0.129 0.984 0.634 -0.130 0.448 RESID 32 (V): -0.637 -0.130 1.504 4.312 -1.518 -0.149 RESID 33 (L): 0.002 -0.016 -2.127 0.269 0.698 -0.265 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 30 Average Difference: -0.423 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 35 Average Difference: 0.044 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 29 Average Difference: 0.226 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 2.019 ppm Count: 32 Average Difference: 0.371 +/- 2.016 ppm DATA CS_STAT_INFO CB RMS: 5.991 ppm Count: 29 Average Difference: -2.734 +/- 5.425 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 30 Average Difference: -0.205 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.684 -0.017 RESID 2 (E): HA 4.426 4.426 4.321 0.105 RESID 2 (E): C 175.960 175.960 175.888 0.072 RESID 2 (E): CA 56.073 56.073 56.172 -0.099 RESID 2 (E): CB 30.439 30.439 30.374 0.065 RESID 2 (E): H 8.716 8.716 8.500 0.216 RESID 3 (C): N 119.340 119.340 117.633 1.707 RESID 3 (C): HA 4.822 4.822 4.608 0.214 RESID 3 (C): C 173.426 173.426 174.638 -1.212 RESID 3 (C): CA 54.700 54.700 56.956 -2.256 RESID 3 (C): CB 42.616 42.616 29.931 12.685 RESID 3 (C): H 8.457 8.457 8.385 0.072 RESID 4 (K): N 121.064 121.064 123.136 -2.072 RESID 4 (K): HA 4.326 4.326 4.261 0.065 RESID 4 (K): C 174.620 174.620 177.009 -2.389 RESID 4 (K): CA 55.603 55.603 56.784 -1.181 RESID 4 (K): CB 34.310 34.310 33.022 1.288 RESID 4 (K): H 8.763 8.763 8.373 0.390 RESID 5 (G): N 109.502 109.502 107.434 2.068 RESID 5 (G): C 171.833 171.833 173.392 -1.559 RESID 5 (G): CA 42.642 42.642 45.318 -2.676 RESID 5 (G): H 7.983 7.983 8.243 -0.260 RESID 6 (F): N 117.331 117.331 118.657 -1.326 RESID 6 (F): HA 3.626 3.626 4.923 -1.297 RESID 6 (F): C 176.435 176.435 175.246 1.189 RESID 6 (F): CA 57.913 57.913 58.091 -0.178 RESID 6 (F): CB 39.083 39.083 41.322 -2.239 RESID 6 (F): H 7.581 7.581 8.075 -0.494 RESID 7 (W): N 123.869 123.869 121.251 2.618 RESID 7 (W): HA 3.588 3.588 4.297 -0.709 RESID 7 (W): C 175.204 175.204 175.822 -0.618 RESID 7 (W): CA 58.520 58.520 57.012 1.508 RESID 7 (W): CB 28.287 28.287 29.858 -1.571 RESID 7 (W): H 8.997 8.997 8.160 0.837 RESID 8 (K): N 118.614 118.614 120.069 -1.455 RESID 8 (K): HA 4.510 4.510 4.282 0.229 RESID 8 (K): C 176.595 176.595 175.810 0.785 RESID 8 (K): CA 53.984 53.984 56.549 -2.565 RESID 8 (K): CB 32.796 32.796 33.059 -0.263 RESID 8 (K): H 7.719 7.719 7.734 -0.015 RESID 9 (S): N 116.747 116.747 114.357 2.390 RESID 9 (S): HA 4.808 4.808 4.791 0.017 RESID 9 (S): C 172.976 172.976 173.437 -0.461 RESID 9 (S): CA 59.175 59.175 57.551 1.624 RESID 9 (S): CB 63.827 63.827 63.794 0.033 RESID 9 (S): H 8.430 8.430 8.334 0.096 RESID 10 (C): N 118.508 118.508 121.200 -2.692 RESID 10 (C): HA 4.978 4.978 4.874 0.104 RESID 10 (C): C 172.556 172.556 172.886 -0.330 RESID 10 (C): CA 53.278 53.278 56.730 -3.452 RESID 10 (C): CB 46.760 46.760 30.588 16.172 RESID 10 (C): H 8.142 8.142 7.993 0.149 RESID 11 (V): N 122.963 122.963 114.799 8.164 RESID 11 (V): HA 4.335 4.335 4.559 -0.224 RESID 11 (V): CA 59.324 59.324 57.682 1.642 RESID 11 (V): CB 32.923 32.923 32.724 0.200 RESID 11 (V): H 8.835 8.835 8.013 0.822 RESID 12 (P): HA 3.943 3.943 4.309 -0.366 RESID 12 (P): C 176.806 176.806 177.367 -0.561 RESID 12 (P): CA 64.329 64.329 63.835 0.494 RESID 12 (P): CB 31.789 31.789 31.268 0.521 RESID 13 (G): N 111.847 111.847 114.138 -2.291 RESID 13 (G): C 174.856 174.856 175.254 -0.398 RESID 13 (G): CA 45.296 45.296 45.257 0.039 RESID 13 (G): H 8.826 8.826 8.566 0.260 RESID 14 (K): N 117.957 117.957 121.592 -3.635 RESID 14 (K): HA 4.483 4.483 4.306 0.177 RESID 14 (K): C 175.718 175.718 176.954 -1.236 RESID 14 (K): CA 55.413 55.413 56.475 -1.062 RESID 14 (K): CB 32.853 32.853 33.184 -0.331 RESID 14 (K): H 7.590 7.590 7.666 -0.076 RESID 15 (N): N 118.663 118.663 115.401 3.262 RESID 15 (N): HA 4.677 4.677 4.472 0.205 RESID 15 (N): C 175.372 175.372 175.203 0.169 RESID 15 (N): CA 53.622 53.622 53.942 -0.320 RESID 15 (N): CB 37.371 37.371 36.941 0.430 RESID 15 (N): H 8.473 8.473 7.992 0.481 RESID 16 (E): N 115.492 115.492 115.395 0.097 RESID 16 (E): HA 4.304 4.304 4.127 0.177 RESID 16 (E): C 178.083 178.083 177.414 0.669 RESID 16 (E): CA 57.422 57.422 58.133 -0.711 RESID 16 (E): CB 32.526 32.526 30.167 2.359 RESID 16 (E): H 8.848 8.848 8.661 0.187 RESID 17 (C): N 117.244 117.244 117.274 -0.030 RESID 17 (C): HA 5.176 5.176 4.152 1.024 RESID 17 (C): C 175.716 175.716 176.001 -0.285 RESID 17 (C): CA 55.530 55.530 60.252 -4.722 RESID 17 (C): CB 40.074 40.074 27.148 12.926 RESID 17 (C): H 8.278 8.278 8.207 0.071 RESID 18 (C): N 121.456 121.456 123.165 -1.709 RESID 18 (C): HA 4.566 4.566 4.405 0.161 RESID 18 (C): C 172.720 172.720 175.998 -3.278 RESID 18 (C): CA 54.336 54.336 59.041 -4.705 RESID 18 (C): CB 41.143 41.143 27.522 13.621 RESID 18 (C): H 9.308 9.308 8.531 0.777 RESID 19 (S): N 114.196 114.196 117.304 -3.108 RESID 19 (S): HA 4.273 4.273 4.284 -0.011 RESID 19 (S): C 175.114 175.114 175.801 -0.687 RESID 19 (S): CA 60.335 60.335 60.338 -0.003 RESID 19 (S): CB 63.047 63.047 63.476 -0.429 RESID 19 (S): H 8.461 8.461 8.584 -0.123 RESID 20 (G): N 113.736 113.736 113.624 0.112 RESID 20 (G): C 173.468 173.468 174.104 -0.636 RESID 20 (G): CA 44.582 44.582 44.827 -0.245 RESID 20 (G): H 8.836 8.836 8.673 0.163 RESID 21 (Y): N 118.820 118.820 121.286 -2.466 RESID 21 (Y): HA 5.269 5.269 4.862 0.407 RESID 21 (Y): C 174.011 174.011 174.670 -0.659 RESID 21 (Y): CA 56.055 56.055 57.398 -1.343 RESID 21 (Y): CB 41.659 41.659 39.520 2.139 RESID 21 (Y): H 8.276 8.276 7.976 0.300 RESID 22 (A): N 120.868 120.868 124.309 -3.441 RESID 22 (A): HA 4.653 4.653 4.695 -0.042 RESID 22 (A): C 176.439 176.439 175.078 1.361 RESID 22 (A): CA 50.971 50.971 50.347 0.624 RESID 22 (A): CB 23.106 23.106 21.651 1.456 RESID 22 (A): H 9.357 9.357 8.353 1.004 RESID 23 (C): N 122.679 122.679 118.041 4.638 RESID 23 (C): HA 4.565 4.565 5.099 -0.534 RESID 23 (C): C 174.530 174.530 174.829 -0.299 RESID 23 (C): CA 55.704 55.704 58.237 -2.533 RESID 23 (C): CB 41.840 41.840 29.428 12.412 RESID 23 (C): H 8.917 8.917 8.419 0.498 RESID 24 (S): N 123.845 123.845 120.645 3.200 RESID 24 (S): HA 4.455 4.455 4.977 -0.522 RESID 24 (S): C 175.964 175.964 174.986 0.978 RESID 24 (S): CA 57.449 57.449 57.011 0.438 RESID 24 (S): CB 63.616 63.616 64.463 -0.847 RESID 24 (S): H 8.057 8.057 8.700 -0.643 RESID 25 (S): N 124.964 124.964 123.773 1.191 RESID 25 (S): HA 3.977 3.977 4.214 -0.237 RESID 25 (S): C 174.925 174.925 175.469 -0.544 RESID 25 (S): CA 61.411 61.411 59.817 1.594 RESID 25 (S): CB 62.650 62.650 63.479 -0.829 RESID 25 (S): H 9.029 9.029 8.991 0.038 RESID 26 (R): N 119.221 119.221 120.516 -1.295 RESID 26 (R): HA 4.125 4.125 4.034 0.091 RESID 26 (R): C 177.031 177.031 176.574 0.457 RESID 26 (R): CA 57.935 57.935 58.389 -0.454 RESID 26 (R): CB 31.120 31.120 30.250 0.871 RESID 26 (R): H 7.880 7.880 8.274 -0.394 RESID 27 (D): N 115.090 115.090 114.218 0.872 RESID 27 (D): HA 4.273 4.273 4.283 -0.010 RESID 27 (D): CA 54.557 54.557 53.403 1.154 RESID 27 (D): CB 40.955 40.955 40.852 0.103 RESID 27 (D): H 7.396 7.396 7.469 -0.073 RESID 28 (K): N 114.145 114.145 118.029 -3.884 RESID 28 (K): HA 3.842 3.842 3.961 -0.119 RESID 28 (K): CA 57.486 57.486 57.328 0.158 RESID 28 (K): CB 28.066 28.066 29.919 -1.853 RESID 28 (K): H 8.096 8.096 7.972 0.124 RESID 29 (W): HA 5.397 5.397 5.234 0.163 RESID 29 (W): C 177.187 177.187 174.807 2.380 RESID 29 (W): CA 55.704 55.704 53.163 2.541 RESID 29 (W): CB 31.279 31.279 29.836 1.443 RESID 30 (C): N 119.238 119.238 118.966 0.272 RESID 30 (C): HA 4.896 4.896 5.198 -0.302 RESID 30 (C): C 174.364 174.364 174.697 -0.333 RESID 30 (C): CA 55.586 55.586 58.201 -2.615 RESID 30 (C): CB 40.206 40.206 29.772 10.434 RESID 30 (C): H 8.447 8.447 8.085 0.362 RESID 31 (K): N 124.793 124.793 120.036 4.757 RESID 31 (K): HA 5.041 5.041 4.978 0.063 RESID 31 (K): C 175.662 175.662 174.808 0.854 RESID 31 (K): CA 55.176 55.176 54.654 0.521 RESID 31 (K): CB 35.875 35.875 36.003 -0.128 RESID 31 (K): H 9.191 9.191 8.777 0.414 RESID 32 (V): N 121.483 121.483 121.943 -0.460 RESID 32 (V): HA 3.821 3.821 3.927 -0.106 RESID 32 (V): C 175.973 175.973 174.243 1.730 RESID 32 (V): CA 64.073 64.073 59.945 4.128 RESID 32 (V): CB 32.368 32.368 33.388 -1.020 RESID 32 (V): H 8.424 8.424 8.500 -0.076 RESID 33 (L): N 128.865 128.865 129.005 -0.140 RESID 33 (L): HA 4.307 4.307 4.254 0.053 RESID 33 (L): C 175.217 175.217 177.046 -1.829 RESID 33 (L): CA 55.315 55.315 55.605 -0.290 RESID 33 (L): CB 42.589 42.589 42.066 0.523 RESID 33 (L): H 8.045 8.045 8.273 -0.228 N HA C CA CB H RESID 3 (C): 1.707 0.214 -1.212 -2.256 12.685 0.072 RESID 4 (K): -2.072 0.065 -2.389 -1.181 1.288 0.390 RESID 5 (G): 2.068 ----- -1.559 -2.676 ----- -0.260 RESID 6 (F): -1.326 -1.297 1.189 -0.178 -2.239 -0.494 RESID 7 (W): 2.618 -0.709 -0.618 1.508 -1.571 0.837 RESID 8 (K): -1.455 0.229 0.785 -2.565 -0.263 -0.015 RESID 9 (S): 2.390 0.017 -0.461 1.624 0.033 0.096 RESID 10 (C): -2.692 0.104 -0.330 -3.452 16.172 0.149 RESID 11 (V): 8.164 -0.224 ----- 1.642 0.200 0.822 RESID 12 (P): ----- -0.366 -0.561 0.494 0.521 ----- RESID 13 (G): -2.291 ----- -0.398 0.039 ----- 0.260 RESID 14 (K): -3.635 0.177 -1.236 -1.062 -0.331 -0.076 RESID 15 (N): 3.262 0.205 0.169 -0.320 0.430 0.481 RESID 16 (E): 0.097 0.177 0.669 -0.711 2.359 0.187 RESID 17 (C): -0.030 1.024 -0.285 -4.722 12.926 0.071 RESID 18 (C): -1.709 0.161 -3.278 -4.705 13.621 0.777 RESID 19 (S): -3.108 -0.011 -0.687 -0.003 -0.429 -0.123 RESID 20 (G): 0.112 ----- -0.636 -0.245 ----- 0.163 RESID 21 (Y): -2.466 0.407 -0.659 -1.343 2.139 0.300 RESID 22 (A): -3.441 -0.042 1.361 0.624 1.456 1.004 RESID 23 (C): 4.638 -0.534 -0.299 -2.533 12.412 0.498 RESID 24 (S): 3.200 -0.522 0.978 0.438 -0.847 -0.643 RESID 25 (S): 1.191 -0.237 -0.544 1.594 -0.829 0.038 RESID 26 (R): -1.295 0.091 0.457 -0.454 0.871 -0.394 RESID 27 (D): 0.872 -0.010 ----- 1.154 0.103 -0.073 RESID 28 (K): -3.884 -0.119 ----- 0.158 -1.853 0.124 RESID 29 (W): ----- 0.163 2.380 2.541 1.443 ----- RESID 30 (C): 0.272 -0.302 -0.333 -2.615 10.434 0.362 RESID 31 (K): 4.757 0.063 0.854 0.521 -0.128 0.414 RESID 32 (V): -0.460 -0.106 1.730 4.128 -1.020 -0.076 RESID 33 (L): -0.140 0.053 -1.829 -0.290 0.523 -0.228 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 30 Average Difference: -0.178 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 35 Average Difference: 0.033 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 29 Average Difference: 0.230 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 2.015 ppm Count: 32 Average Difference: 0.467 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 6.072 ppm Count: 29 Average Difference: -2.764 +/- 5.502 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 30 Average Difference: -0.162 +/- 0.390 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 122.077 -1.410 RESID 2 (E): HA 4.426 4.426 4.725 -0.299 RESID 2 (E): C 175.960 175.960 175.773 0.187 RESID 2 (E): CA 56.073 56.073 56.128 -0.055 RESID 2 (E): CB 30.439 30.439 30.706 -0.268 RESID 2 (E): H 8.716 8.716 8.674 0.042 RESID 3 (C): N 119.340 119.340 117.847 1.493 RESID 3 (C): HA 4.822 4.822 4.739 0.083 RESID 3 (C): C 173.426 173.426 174.720 -1.294 RESID 3 (C): CA 54.700 54.700 57.012 -2.312 RESID 3 (C): CB 42.616 42.616 29.927 12.688 RESID 3 (C): H 8.457 8.457 8.346 0.111 RESID 4 (K): N 121.064 121.064 122.971 -1.907 RESID 4 (K): HA 4.326 4.326 4.282 0.044 RESID 4 (K): C 174.620 174.620 177.024 -2.404 RESID 4 (K): CA 55.603 55.603 56.753 -1.150 RESID 4 (K): CB 34.310 34.310 33.041 1.269 RESID 4 (K): H 8.763 8.763 8.422 0.341 RESID 5 (G): N 109.502 109.502 107.476 2.026 RESID 5 (G): C 171.833 171.833 173.869 -2.036 RESID 5 (G): CA 42.642 42.642 45.381 -2.739 RESID 5 (G): H 7.983 7.983 8.245 -0.262 RESID 6 (F): N 117.331 117.331 118.528 -1.197 RESID 6 (F): HA 3.626 3.626 4.964 -1.338 RESID 6 (F): C 176.435 176.435 175.066 1.369 RESID 6 (F): CA 57.913 57.913 57.950 -0.038 RESID 6 (F): CB 39.083 39.083 41.352 -2.269 RESID 6 (F): H 7.581 7.581 8.162 -0.581 RESID 7 (W): N 123.869 123.869 121.252 2.617 RESID 7 (W): HA 3.588 3.588 4.366 -0.778 RESID 7 (W): C 175.204 175.204 175.891 -0.687 RESID 7 (W): CA 58.520 58.520 57.224 1.296 RESID 7 (W): CB 28.287 28.287 29.735 -1.448 RESID 7 (W): H 8.997 8.997 8.162 0.835 RESID 8 (K): N 118.614 118.614 120.265 -1.651 RESID 8 (K): HA 4.510 4.510 4.375 0.135 RESID 8 (K): C 176.595 176.595 176.004 0.591 RESID 8 (K): CA 53.984 53.984 56.675 -2.691 RESID 8 (K): CB 32.796 32.796 33.063 -0.267 RESID 8 (K): H 7.719 7.719 7.754 -0.035 RESID 9 (S): N 116.747 116.747 114.796 1.951 RESID 9 (S): HA 4.808 4.808 4.836 -0.028 RESID 9 (S): C 172.976 172.976 173.271 -0.295 RESID 9 (S): CA 59.175 59.175 57.578 1.597 RESID 9 (S): CB 63.827 63.827 63.763 0.064 RESID 9 (S): H 8.430 8.430 8.351 0.079 RESID 10 (C): N 118.508 118.508 121.771 -3.263 RESID 10 (C): HA 4.978 4.978 5.079 -0.101 RESID 10 (C): C 172.556 172.556 173.173 -0.617 RESID 10 (C): CA 53.278 53.278 56.401 -3.123 RESID 10 (C): CB 46.760 46.760 30.454 16.306 RESID 10 (C): H 8.142 8.142 7.960 0.182 RESID 11 (V): N 122.963 122.963 114.915 8.048 RESID 11 (V): HA 4.335 4.335 4.546 -0.211 RESID 11 (V): CA 59.324 59.324 58.109 1.215 RESID 11 (V): CB 32.923 32.923 32.710 0.213 RESID 11 (V): H 8.835 8.835 8.116 0.719 RESID 12 (P): HA 3.943 3.943 4.450 -0.507 RESID 12 (P): C 176.806 176.806 177.666 -0.860 RESID 12 (P): CA 64.329 64.329 63.997 0.332 RESID 12 (P): CB 31.789 31.789 31.623 0.166 RESID 13 (G): N 111.847 111.847 112.523 -0.676 RESID 13 (G): C 174.856 174.856 175.215 -0.359 RESID 13 (G): CA 45.296 45.296 45.208 0.088 RESID 13 (G): H 8.826 8.826 8.627 0.199 RESID 14 (K): N 117.957 117.957 121.414 -3.457 RESID 14 (K): HA 4.483 4.483 4.223 0.260 RESID 14 (K): C 175.718 175.718 177.101 -1.383 RESID 14 (K): CA 55.413 55.413 56.464 -1.051 RESID 14 (K): CB 32.853 32.853 33.158 -0.305 RESID 14 (K): H 7.590 7.590 7.657 -0.067 RESID 15 (N): N 118.663 118.663 116.468 2.195 RESID 15 (N): HA 4.677 4.677 4.464 0.213 RESID 15 (N): C 175.372 175.372 174.888 0.484 RESID 15 (N): CA 53.622 53.622 53.821 -0.198 RESID 15 (N): CB 37.371 37.371 37.674 -0.303 RESID 15 (N): H 8.473 8.473 7.991 0.482 RESID 16 (E): N 115.492 115.492 116.125 -0.633 RESID 16 (E): HA 4.304 4.304 4.226 0.078 RESID 16 (E): C 178.083 178.083 177.478 0.605 RESID 16 (E): CA 57.422 57.422 57.702 -0.280 RESID 16 (E): CB 32.526 32.526 29.879 2.647 RESID 16 (E): H 8.848 8.848 8.686 0.162 RESID 17 (C): N 117.244 117.244 117.593 -0.349 RESID 17 (C): HA 5.176 5.176 4.157 1.019 RESID 17 (C): C 175.716 175.716 175.957 -0.241 RESID 17 (C): CA 55.530 55.530 60.570 -5.040 RESID 17 (C): CB 40.074 40.074 27.268 12.806 RESID 17 (C): H 8.278 8.278 8.243 0.035 RESID 18 (C): N 121.456 121.456 122.642 -1.186 RESID 18 (C): HA 4.566 4.566 4.449 0.117 RESID 18 (C): C 172.720 172.720 175.897 -3.177 RESID 18 (C): CA 54.336 54.336 58.926 -4.590 RESID 18 (C): CB 41.143 41.143 27.684 13.459 RESID 18 (C): H 9.308 9.308 8.582 0.726 RESID 19 (S): N 114.196 114.196 117.407 -3.211 RESID 19 (S): HA 4.273 4.273 4.272 0.001 RESID 19 (S): C 175.114 175.114 175.742 -0.628 RESID 19 (S): CA 60.335 60.335 60.338 -0.003 RESID 19 (S): CB 63.047 63.047 63.501 -0.454 RESID 19 (S): H 8.461 8.461 8.538 -0.077 RESID 20 (G): N 113.736 113.736 113.895 -0.159 RESID 20 (G): C 173.468 173.468 174.100 -0.632 RESID 20 (G): CA 44.582 44.582 44.924 -0.342 RESID 20 (G): H 8.836 8.836 8.835 0.001 RESID 21 (Y): N 118.820 118.820 121.259 -2.439 RESID 21 (Y): HA 5.269 5.269 4.867 0.402 RESID 21 (Y): C 174.011 174.011 174.622 -0.611 RESID 21 (Y): CA 56.055 56.055 57.322 -1.267 RESID 21 (Y): CB 41.659 41.659 39.563 2.096 RESID 21 (Y): H 8.276 8.276 7.957 0.319 RESID 22 (A): N 120.868 120.868 124.280 -3.412 RESID 22 (A): HA 4.653 4.653 4.684 -0.031 RESID 22 (A): C 176.439 176.439 175.078 1.361 RESID 22 (A): CA 50.971 50.971 50.308 0.663 RESID 22 (A): CB 23.106 23.106 21.640 1.466 RESID 22 (A): H 9.357 9.357 8.331 1.026 RESID 23 (C): N 122.679 122.679 118.137 4.542 RESID 23 (C): HA 4.565 4.565 5.109 -0.544 RESID 23 (C): C 174.530 174.530 174.825 -0.295 RESID 23 (C): CA 55.704 55.704 58.218 -2.514 RESID 23 (C): CB 41.840 41.840 29.433 12.407 RESID 23 (C): H 8.917 8.917 8.417 0.500 RESID 24 (S): N 123.845 123.845 120.612 3.233 RESID 24 (S): HA 4.455 4.455 4.877 -0.422 RESID 24 (S): C 175.964 175.964 174.541 1.423 RESID 24 (S): CA 57.449 57.449 57.154 0.295 RESID 24 (S): CB 63.616 63.616 64.530 -0.914 RESID 24 (S): H 8.057 8.057 8.621 -0.564 RESID 25 (S): N 124.964 124.964 123.262 1.702 RESID 25 (S): HA 3.977 3.977 4.194 -0.217 RESID 25 (S): C 174.925 174.925 175.544 -0.619 RESID 25 (S): CA 61.411 61.411 59.650 1.762 RESID 25 (S): CB 62.650 62.650 63.205 -0.555 RESID 25 (S): H 9.029 9.029 8.994 0.035 RESID 26 (R): N 119.221 119.221 119.857 -0.636 RESID 26 (R): HA 4.125 4.125 4.039 0.086 RESID 26 (R): C 177.031 177.031 176.445 0.586 RESID 26 (R): CA 57.935 57.935 58.249 -0.314 RESID 26 (R): CB 31.120 31.120 29.948 1.172 RESID 26 (R): H 7.880 7.880 8.148 -0.268 RESID 27 (D): N 115.090 115.090 114.849 0.241 RESID 27 (D): HA 4.273 4.273 4.310 -0.037 RESID 27 (D): CA 54.557 54.557 53.140 1.417 RESID 27 (D): CB 40.955 40.955 41.044 -0.089 RESID 27 (D): H 7.396 7.396 7.461 -0.065 RESID 28 (K): N 114.145 114.145 117.495 -3.350 RESID 28 (K): HA 3.842 3.842 3.954 -0.112 RESID 28 (K): CA 57.486 57.486 57.324 0.162 RESID 28 (K): CB 28.066 28.066 30.241 -2.175 RESID 28 (K): H 8.096 8.096 7.865 0.231 RESID 29 (W): HA 5.397 5.397 5.297 0.100 RESID 29 (W): C 177.187 177.187 174.815 2.372 RESID 29 (W): CA 55.704 55.704 53.121 2.583 RESID 29 (W): CB 31.279 31.279 29.851 1.428 RESID 30 (C): N 119.238 119.238 119.039 0.199 RESID 30 (C): HA 4.896 4.896 5.169 -0.273 RESID 30 (C): C 174.364 174.364 174.770 -0.406 RESID 30 (C): CA 55.586 55.586 58.205 -2.619 RESID 30 (C): CB 40.206 40.206 29.666 10.540 RESID 30 (C): H 8.447 8.447 8.161 0.286 RESID 31 (K): N 124.793 124.793 120.583 4.210 RESID 31 (K): HA 5.041 5.041 4.900 0.141 RESID 31 (K): C 175.662 175.662 174.833 0.829 RESID 31 (K): CA 55.176 55.176 54.139 1.037 RESID 31 (K): CB 35.875 35.875 36.048 -0.173 RESID 31 (K): H 9.191 9.191 8.806 0.385 RESID 32 (V): N 121.483 121.483 121.956 -0.473 RESID 32 (V): HA 3.821 3.821 3.872 -0.051 RESID 32 (V): C 175.973 175.973 174.638 1.335 RESID 32 (V): CA 64.073 64.073 59.906 4.167 RESID 32 (V): CB 32.368 32.368 33.162 -0.794 RESID 32 (V): H 8.424 8.424 8.489 -0.065 RESID 33 (L): N 128.865 128.865 129.036 -0.171 RESID 33 (L): HA 4.307 4.307 4.319 -0.012 RESID 33 (L): C 175.217 175.217 177.009 -1.792 RESID 33 (L): CA 55.315 55.315 55.278 0.037 RESID 33 (L): CB 42.589 42.589 41.776 0.812 RESID 33 (L): H 8.045 8.045 8.192 -0.147 N HA C CA CB H RESID 3 (C): 1.493 0.083 -1.294 -2.312 12.688 0.111 RESID 4 (K): -1.907 0.044 -2.404 -1.150 1.269 0.341 RESID 5 (G): 2.026 ----- -2.036 -2.739 ----- -0.262 RESID 6 (F): -1.197 -1.338 1.369 -0.038 -2.269 -0.581 RESID 7 (W): 2.617 -0.778 -0.687 1.296 -1.448 0.835 RESID 8 (K): -1.651 0.135 0.591 -2.691 -0.267 -0.035 RESID 9 (S): 1.951 -0.028 -0.295 1.597 0.064 0.079 RESID 10 (C): -3.263 -0.101 -0.617 -3.123 16.306 0.182 RESID 11 (V): 8.048 -0.211 ----- 1.215 0.213 0.719 RESID 12 (P): ----- -0.507 -0.860 0.332 0.166 ----- RESID 13 (G): -0.676 ----- -0.359 0.088 ----- 0.199 RESID 14 (K): -3.457 0.260 -1.383 -1.051 -0.305 -0.067 RESID 15 (N): 2.195 0.213 0.484 -0.198 -0.303 0.482 RESID 16 (E): -0.633 0.078 0.605 -0.280 2.647 0.162 RESID 17 (C): -0.349 1.019 -0.241 -5.040 12.806 0.035 RESID 18 (C): -1.186 0.117 -3.177 -4.590 13.459 0.726 RESID 19 (S): -3.211 0.001 -0.628 -0.003 -0.454 -0.077 RESID 20 (G): -0.159 ----- -0.632 -0.342 ----- 0.001 RESID 21 (Y): -2.439 0.402 -0.611 -1.267 2.096 0.319 RESID 22 (A): -3.412 -0.031 1.361 0.663 1.466 1.026 RESID 23 (C): 4.542 -0.544 -0.295 -2.514 12.407 0.500 RESID 24 (S): 3.233 -0.422 1.423 0.295 -0.914 -0.564 RESID 25 (S): 1.702 -0.217 -0.619 1.762 -0.555 0.035 RESID 26 (R): -0.636 0.086 0.586 -0.314 1.172 -0.268 RESID 27 (D): 0.241 -0.037 ----- 1.417 -0.089 -0.065 RESID 28 (K): -3.350 -0.112 ----- 0.162 -2.175 0.231 RESID 29 (W): ----- 0.100 2.372 2.583 1.428 ----- RESID 30 (C): 0.199 -0.273 -0.406 -2.619 10.540 0.286 RESID 31 (K): 4.210 0.141 0.829 1.037 -0.173 0.385 RESID 32 (V): -0.473 -0.051 1.335 4.167 -0.794 -0.065 RESID 33 (L): -0.171 -0.012 -1.792 0.037 0.812 -0.147 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 30 Average Difference: -0.096 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 35 Average Difference: 0.063 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 29 Average Difference: 0.248 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 2.019 ppm Count: 32 Average Difference: 0.427 +/- 2.005 ppm DATA CS_STAT_INFO CB RMS: 6.076 ppm Count: 29 Average Difference: -2.742 +/- 5.518 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 30 Average Difference: -0.152 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.714 0.953 RESID 2 (E): HA 4.426 4.426 4.595 -0.169 RESID 2 (E): C 175.960 175.960 176.545 -0.585 RESID 2 (E): CA 56.073 56.073 56.093 -0.020 RESID 2 (E): CB 30.439 30.439 30.969 -0.530 RESID 2 (E): H 8.716 8.716 8.587 0.129 RESID 3 (C): N 119.340 119.340 117.435 1.905 RESID 3 (C): HA 4.822 4.822 4.615 0.207 RESID 3 (C): C 173.426 173.426 175.474 -2.048 RESID 3 (C): CA 54.700 54.700 56.445 -1.745 RESID 3 (C): CB 42.616 42.616 29.216 13.400 RESID 3 (C): H 8.457 8.457 8.457 -0.000 RESID 4 (K): N 121.064 121.064 122.188 -1.124 RESID 4 (K): HA 4.326 4.326 4.137 0.189 RESID 4 (K): C 174.620 174.620 177.020 -2.400 RESID 4 (K): CA 55.603 55.603 56.771 -1.168 RESID 4 (K): CB 34.310 34.310 32.994 1.316 RESID 4 (K): H 8.763 8.763 8.070 0.693 RESID 5 (G): N 109.502 109.502 107.231 2.271 RESID 5 (G): C 171.833 171.833 173.705 -1.872 RESID 5 (G): CA 42.642 42.642 45.209 -2.567 RESID 5 (G): H 7.983 7.983 7.975 0.008 RESID 6 (F): N 117.331 117.331 119.111 -1.780 RESID 6 (F): HA 3.626 3.626 4.916 -1.290 RESID 6 (F): C 176.435 176.435 175.055 1.380 RESID 6 (F): CA 57.913 57.913 58.282 -0.369 RESID 6 (F): CB 39.083 39.083 41.062 -1.979 RESID 6 (F): H 7.581 7.581 8.029 -0.448 RESID 7 (W): N 123.869 123.869 117.089 6.780 RESID 7 (W): HA 3.588 3.588 4.502 -0.914 RESID 7 (W): C 175.204 175.204 175.587 -0.383 RESID 7 (W): CA 58.520 58.520 56.039 2.481 RESID 7 (W): CB 28.287 28.287 28.671 -0.384 RESID 7 (W): H 8.997 8.997 7.661 1.336 RESID 8 (K): N 118.614 118.614 121.220 -2.606 RESID 8 (K): HA 4.510 4.510 3.998 0.512 RESID 8 (K): C 176.595 176.595 175.970 0.625 RESID 8 (K): CA 53.984 53.984 56.009 -2.025 RESID 8 (K): CB 32.796 32.796 32.839 -0.043 RESID 8 (K): H 7.719 7.719 7.280 0.439 RESID 9 (S): N 116.747 116.747 114.562 2.185 RESID 9 (S): HA 4.808 4.808 4.833 -0.025 RESID 9 (S): C 172.976 172.976 173.087 -0.111 RESID 9 (S): CA 59.175 59.175 57.616 1.559 RESID 9 (S): CB 63.827 63.827 63.723 0.104 RESID 9 (S): H 8.430 8.430 8.252 0.178 RESID 10 (C): N 118.508 118.508 121.986 -3.478 RESID 10 (C): HA 4.978 4.978 5.002 -0.024 RESID 10 (C): C 172.556 172.556 173.010 -0.454 RESID 10 (C): CA 53.278 53.278 56.092 -2.814 RESID 10 (C): CB 46.760 46.760 30.821 15.939 RESID 10 (C): H 8.142 8.142 7.951 0.191 RESID 11 (V): N 122.963 122.963 115.031 7.932 RESID 11 (V): HA 4.335 4.335 4.565 -0.230 RESID 11 (V): CA 59.324 59.324 58.055 1.269 RESID 11 (V): CB 32.923 32.923 32.941 -0.017 RESID 11 (V): H 8.835 8.835 8.083 0.752 RESID 12 (P): HA 3.943 3.943 4.426 -0.483 RESID 12 (P): C 176.806 176.806 177.685 -0.879 RESID 12 (P): CA 64.329 64.329 63.438 0.891 RESID 12 (P): CB 31.789 31.789 31.528 0.261 RESID 13 (G): N 111.847 111.847 112.868 -1.021 RESID 13 (G): C 174.856 174.856 175.390 -0.534 RESID 13 (G): CA 45.296 45.296 45.828 -0.532 RESID 13 (G): H 8.826 8.826 8.417 0.409 RESID 14 (K): N 117.957 117.957 121.698 -3.741 RESID 14 (K): HA 4.483 4.483 4.335 0.148 RESID 14 (K): C 175.718 175.718 176.901 -1.183 RESID 14 (K): CA 55.413 55.413 56.506 -1.093 RESID 14 (K): CB 32.853 32.853 33.214 -0.361 RESID 14 (K): H 7.590 7.590 7.681 -0.091 RESID 15 (N): N 118.663 118.663 114.833 3.830 RESID 15 (N): HA 4.677 4.677 4.447 0.230 RESID 15 (N): C 175.372 175.372 174.927 0.445 RESID 15 (N): CA 53.622 53.622 53.865 -0.243 RESID 15 (N): CB 37.371 37.371 36.407 0.964 RESID 15 (N): H 8.473 8.473 8.035 0.438 RESID 16 (E): N 115.492 115.492 115.682 -0.190 RESID 16 (E): HA 4.304 4.304 4.122 0.182 RESID 16 (E): C 178.083 178.083 177.562 0.521 RESID 16 (E): CA 57.422 57.422 57.719 -0.297 RESID 16 (E): CB 32.526 32.526 29.773 2.753 RESID 16 (E): H 8.848 8.848 8.718 0.130 RESID 17 (C): N 117.244 117.244 117.389 -0.145 RESID 17 (C): HA 5.176 5.176 4.106 1.070 RESID 17 (C): C 175.716 175.716 175.986 -0.270 RESID 17 (C): CA 55.530 55.530 60.594 -5.064 RESID 17 (C): CB 40.074 40.074 27.213 12.861 RESID 17 (C): H 8.278 8.278 8.202 0.076 RESID 18 (C): N 121.456 121.456 121.148 0.308 RESID 18 (C): HA 4.566 4.566 4.465 0.101 RESID 18 (C): C 172.720 172.720 175.351 -2.631 RESID 18 (C): CA 54.336 54.336 58.724 -4.388 RESID 18 (C): CB 41.143 41.143 28.373 12.770 RESID 18 (C): H 9.308 9.308 8.443 0.865 RESID 19 (S): N 114.196 114.196 117.892 -3.696 RESID 19 (S): HA 4.273 4.273 4.288 -0.015 RESID 19 (S): C 175.114 175.114 175.590 -0.476 RESID 19 (S): CA 60.335 60.335 59.949 0.386 RESID 19 (S): CB 63.047 63.047 63.415 -0.368 RESID 19 (S): H 8.461 8.461 8.746 -0.285 RESID 20 (G): N 113.736 113.736 113.281 0.455 RESID 20 (G): C 173.468 173.468 173.283 0.185 RESID 20 (G): CA 44.582 44.582 44.867 -0.285 RESID 20 (G): H 8.836 8.836 8.709 0.127 RESID 21 (Y): N 118.820 118.820 119.013 -0.193 RESID 21 (Y): HA 5.269 5.269 5.085 0.184 RESID 21 (Y): C 174.011 174.011 174.228 -0.217 RESID 21 (Y): CA 56.055 56.055 56.169 -0.114 RESID 21 (Y): CB 41.659 41.659 41.326 0.333 RESID 21 (Y): H 8.276 8.276 7.545 0.731 RESID 22 (A): N 120.868 120.868 124.255 -3.387 RESID 22 (A): HA 4.653 4.653 4.765 -0.112 RESID 22 (A): C 176.439 176.439 175.209 1.230 RESID 22 (A): CA 50.971 50.971 50.003 0.968 RESID 22 (A): CB 23.106 23.106 22.240 0.866 RESID 22 (A): H 9.357 9.357 8.366 0.991 RESID 23 (C): N 122.679 122.679 118.224 4.455 RESID 23 (C): HA 4.565 4.565 5.173 -0.608 RESID 23 (C): C 174.530 174.530 174.838 -0.308 RESID 23 (C): CA 55.704 55.704 58.249 -2.545 RESID 23 (C): CB 41.840 41.840 29.412 12.428 RESID 23 (C): H 8.917 8.917 8.706 0.211 RESID 24 (S): N 123.845 123.845 120.468 3.377 RESID 24 (S): HA 4.455 4.455 4.907 -0.452 RESID 24 (S): C 175.964 175.964 174.614 1.350 RESID 24 (S): CA 57.449 57.449 57.089 0.360 RESID 24 (S): CB 63.616 63.616 64.543 -0.927 RESID 24 (S): H 8.057 8.057 8.710 -0.653 RESID 25 (S): N 124.964 124.964 123.779 1.185 RESID 25 (S): HA 3.977 3.977 4.228 -0.251 RESID 25 (S): C 174.925 174.925 175.632 -0.707 RESID 25 (S): CA 61.411 61.411 59.721 1.690 RESID 25 (S): CB 62.650 62.650 63.285 -0.635 RESID 25 (S): H 9.029 9.029 9.058 -0.029 RESID 26 (R): N 119.221 119.221 119.746 -0.525 RESID 26 (R): HA 4.125 4.125 4.053 0.072 RESID 26 (R): C 177.031 177.031 176.847 0.184 RESID 26 (R): CA 57.935 57.935 58.384 -0.449 RESID 26 (R): CB 31.120 31.120 30.288 0.832 RESID 26 (R): H 7.880 7.880 8.159 -0.279 RESID 27 (D): N 115.090 115.090 114.680 0.410 RESID 27 (D): HA 4.273 4.273 4.378 -0.105 RESID 27 (D): CA 54.557 54.557 52.900 1.657 RESID 27 (D): CB 40.955 40.955 41.093 -0.138 RESID 27 (D): H 7.396 7.396 7.523 -0.127 RESID 28 (K): N 114.145 114.145 117.464 -3.319 RESID 28 (K): HA 3.842 3.842 3.969 -0.127 RESID 28 (K): CA 57.486 57.486 57.350 0.136 RESID 28 (K): CB 28.066 28.066 30.184 -2.118 RESID 28 (K): H 8.096 8.096 7.938 0.158 RESID 29 (W): HA 5.397 5.397 5.430 -0.033 RESID 29 (W): C 177.187 177.187 175.066 2.121 RESID 29 (W): CA 55.704 55.704 53.257 2.447 RESID 29 (W): CB 31.279 31.279 30.055 1.224 RESID 30 (C): N 119.238 119.238 119.018 0.220 RESID 30 (C): HA 4.896 4.896 5.194 -0.298 RESID 30 (C): C 174.364 174.364 174.699 -0.335 RESID 30 (C): CA 55.586 55.586 58.194 -2.608 RESID 30 (C): CB 40.206 40.206 29.726 10.480 RESID 30 (C): H 8.447 8.447 8.160 0.287 RESID 31 (K): N 124.793 124.793 119.799 4.994 RESID 31 (K): HA 5.041 5.041 4.933 0.108 RESID 31 (K): C 175.662 175.662 174.759 0.903 RESID 31 (K): CA 55.176 55.176 54.641 0.535 RESID 31 (K): CB 35.875 35.875 35.957 -0.082 RESID 31 (K): H 9.191 9.191 8.735 0.456 RESID 32 (V): N 121.483 121.483 122.088 -0.605 RESID 32 (V): HA 3.821 3.821 3.952 -0.131 RESID 32 (V): C 175.973 175.973 174.505 1.468 RESID 32 (V): CA 64.073 64.073 60.422 3.651 RESID 32 (V): CB 32.368 32.368 33.758 -1.390 RESID 32 (V): H 8.424 8.424 8.493 -0.069 RESID 33 (L): N 128.865 128.865 128.231 0.634 RESID 33 (L): HA 4.307 4.307 4.510 -0.203 RESID 33 (L): C 175.217 175.217 177.024 -1.807 RESID 33 (L): CA 55.315 55.315 53.926 1.389 RESID 33 (L): CB 42.589 42.589 42.362 0.227 RESID 33 (L): H 8.045 8.045 7.791 0.254 N HA C CA CB H RESID 3 (C): 1.905 0.207 -2.048 -1.745 13.400 -0.000 RESID 4 (K): -1.124 0.189 -2.400 -1.168 1.316 0.693 RESID 5 (G): 2.271 ----- -1.872 -2.567 ----- 0.008 RESID 6 (F): -1.780 -1.290 1.380 -0.369 -1.979 -0.448 RESID 7 (W): 6.780 -0.914 -0.383 2.481 -0.384 1.336 RESID 8 (K): -2.606 0.512 0.625 -2.025 -0.043 0.439 RESID 9 (S): 2.185 -0.025 -0.111 1.559 0.104 0.178 RESID 10 (C): -3.478 -0.024 -0.454 -2.814 15.939 0.191 RESID 11 (V): 7.932 -0.230 ----- 1.269 -0.017 0.752 RESID 12 (P): ----- -0.483 -0.879 0.891 0.261 ----- RESID 13 (G): -1.021 ----- -0.534 -0.532 ----- 0.409 RESID 14 (K): -3.741 0.148 -1.183 -1.093 -0.361 -0.091 RESID 15 (N): 3.830 0.230 0.445 -0.243 0.964 0.438 RESID 16 (E): -0.190 0.182 0.521 -0.297 2.753 0.130 RESID 17 (C): -0.145 1.070 -0.270 -5.064 12.861 0.076 RESID 18 (C): 0.308 0.101 -2.631 -4.388 12.770 0.865 RESID 19 (S): -3.696 -0.015 -0.476 0.386 -0.368 -0.285 RESID 20 (G): 0.455 ----- 0.185 -0.285 ----- 0.127 RESID 21 (Y): -0.193 0.184 -0.217 -0.114 0.333 0.731 RESID 22 (A): -3.387 -0.112 1.230 0.968 0.866 0.991 RESID 23 (C): 4.455 -0.608 -0.308 -2.545 12.428 0.211 RESID 24 (S): 3.377 -0.452 1.350 0.360 -0.927 -0.653 RESID 25 (S): 1.185 -0.251 -0.707 1.690 -0.635 -0.029 RESID 26 (R): -0.525 0.072 0.184 -0.449 0.832 -0.279 RESID 27 (D): 0.410 -0.105 ----- 1.657 -0.138 -0.127 RESID 28 (K): -3.319 -0.127 ----- 0.136 -2.118 0.158 RESID 29 (W): ----- -0.033 2.121 2.447 1.224 ----- RESID 30 (C): 0.220 -0.298 -0.335 -2.608 10.480 0.287 RESID 31 (K): 4.994 0.108 0.903 0.535 -0.082 0.456 RESID 32 (V): -0.605 -0.131 1.468 3.651 -1.390 -0.069 RESID 33 (L): 0.634 -0.203 -1.807 1.389 0.227 0.254 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 30 Average Difference: -0.536 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 35 Average Difference: 0.059 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 29 Average Difference: 0.234 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.957 ppm Count: 32 Average Difference: 0.278 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 6.023 ppm Count: 29 Average Difference: -2.682 +/- 5.489 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 30 Average Difference: -0.229 +/- 0.433 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.758 0.909 RESID 2 (E): HA 4.426 4.426 4.563 -0.137 RESID 2 (E): C 175.960 175.960 176.124 -0.164 RESID 2 (E): CA 56.073 56.073 55.846 0.227 RESID 2 (E): CB 30.439 30.439 31.501 -1.062 RESID 2 (E): H 8.716 8.716 8.254 0.462 RESID 3 (C): N 119.340 119.340 119.010 0.330 RESID 3 (C): HA 4.822 4.822 4.467 0.355 RESID 3 (C): C 173.426 173.426 175.677 -2.251 RESID 3 (C): CA 54.700 54.700 57.511 -2.811 RESID 3 (C): CB 42.616 42.616 27.927 14.689 RESID 3 (C): H 8.457 8.457 8.467 -0.010 RESID 4 (K): N 121.064 121.064 123.868 -2.804 RESID 4 (K): HA 4.326 4.326 4.201 0.125 RESID 4 (K): C 174.620 174.620 177.457 -2.837 RESID 4 (K): CA 55.603 55.603 56.879 -1.276 RESID 4 (K): CB 34.310 34.310 33.009 1.301 RESID 4 (K): H 8.763 8.763 8.218 0.545 RESID 5 (G): N 109.502 109.502 107.370 2.132 RESID 5 (G): C 171.833 171.833 173.846 -2.013 RESID 5 (G): CA 42.642 42.642 45.443 -2.801 RESID 5 (G): H 7.983 7.983 8.231 -0.248 RESID 6 (F): N 117.331 117.331 118.938 -1.607 RESID 6 (F): HA 3.626 3.626 4.861 -1.235 RESID 6 (F): C 176.435 176.435 174.709 1.726 RESID 6 (F): CA 57.913 57.913 57.929 -0.016 RESID 6 (F): CB 39.083 39.083 40.909 -1.826 RESID 6 (F): H 7.581 7.581 8.316 -0.735 RESID 7 (W): N 123.869 123.869 119.882 3.987 RESID 7 (W): HA 3.588 3.588 4.416 -0.828 RESID 7 (W): C 175.204 175.204 176.218 -1.014 RESID 7 (W): CA 58.520 58.520 56.858 1.662 RESID 7 (W): CB 28.287 28.287 29.957 -1.670 RESID 7 (W): H 8.997 8.997 7.986 1.011 RESID 8 (K): N 118.614 118.614 120.367 -1.753 RESID 8 (K): HA 4.510 4.510 4.430 0.080 RESID 8 (K): C 176.595 176.595 176.324 0.271 RESID 8 (K): CA 53.984 53.984 56.765 -2.781 RESID 8 (K): CB 32.796 32.796 32.946 -0.150 RESID 8 (K): H 7.719 7.719 7.691 0.028 RESID 9 (S): N 116.747 116.747 115.148 1.599 RESID 9 (S): HA 4.808 4.808 4.941 -0.133 RESID 9 (S): C 172.976 172.976 173.324 -0.348 RESID 9 (S): CA 59.175 59.175 57.594 1.581 RESID 9 (S): CB 63.827 63.827 63.729 0.098 RESID 9 (S): H 8.430 8.430 8.403 0.027 RESID 10 (C): N 118.508 118.508 121.978 -3.470 RESID 10 (C): HA 4.978 4.978 5.057 -0.079 RESID 10 (C): C 172.556 172.556 172.810 -0.254 RESID 10 (C): CA 53.278 53.278 56.498 -3.220 RESID 10 (C): CB 46.760 46.760 30.637 16.123 RESID 10 (C): H 8.142 8.142 8.108 0.034 RESID 11 (V): N 122.963 122.963 114.927 8.036 RESID 11 (V): HA 4.335 4.335 4.575 -0.240 RESID 11 (V): CA 59.324 59.324 57.559 1.765 RESID 11 (V): CB 32.923 32.923 32.849 0.074 RESID 11 (V): H 8.835 8.835 7.999 0.836 RESID 12 (P): HA 3.943 3.943 4.316 -0.373 RESID 12 (P): C 176.806 176.806 177.428 -0.622 RESID 12 (P): CA 64.329 64.329 63.806 0.523 RESID 12 (P): CB 31.789 31.789 31.495 0.293 RESID 13 (G): N 111.847 111.847 113.734 -1.887 RESID 13 (G): C 174.856 174.856 175.241 -0.385 RESID 13 (G): CA 45.296 45.296 45.303 -0.007 RESID 13 (G): H 8.826 8.826 8.604 0.222 RESID 14 (K): N 117.957 117.957 121.289 -3.332 RESID 14 (K): HA 4.483 4.483 4.335 0.148 RESID 14 (K): C 175.718 175.718 176.748 -1.030 RESID 14 (K): CA 55.413 55.413 56.360 -0.947 RESID 14 (K): CB 32.853 32.853 33.254 -0.401 RESID 14 (K): H 7.590 7.590 7.620 -0.030 RESID 15 (N): N 118.663 118.663 115.002 3.661 RESID 15 (N): HA 4.677 4.677 4.473 0.204 RESID 15 (N): C 175.372 175.372 175.039 0.333 RESID 15 (N): CA 53.622 53.622 53.960 -0.338 RESID 15 (N): CB 37.371 37.371 36.902 0.469 RESID 15 (N): H 8.473 8.473 8.002 0.471 RESID 16 (E): N 115.492 115.492 115.325 0.167 RESID 16 (E): HA 4.304 4.304 4.190 0.114 RESID 16 (E): C 178.083 178.083 177.528 0.555 RESID 16 (E): CA 57.422 57.422 57.582 -0.160 RESID 16 (E): CB 32.526 32.526 29.968 2.558 RESID 16 (E): H 8.848 8.848 8.723 0.125 RESID 17 (C): N 117.244 117.244 117.774 -0.530 RESID 17 (C): HA 5.176 5.176 4.170 1.006 RESID 17 (C): C 175.716 175.716 175.974 -0.258 RESID 17 (C): CA 55.530 55.530 60.536 -5.006 RESID 17 (C): CB 40.074 40.074 27.301 12.773 RESID 17 (C): H 8.278 8.278 8.212 0.066 RESID 18 (C): N 121.456 121.456 121.052 0.404 RESID 18 (C): HA 4.566 4.566 4.488 0.078 RESID 18 (C): C 172.720 172.720 175.731 -3.011 RESID 18 (C): CA 54.336 54.336 58.761 -4.425 RESID 18 (C): CB 41.143 41.143 28.139 13.004 RESID 18 (C): H 9.308 9.308 8.565 0.743 RESID 19 (S): N 114.196 114.196 118.453 -4.257 RESID 19 (S): HA 4.273 4.273 4.257 0.016 RESID 19 (S): C 175.114 175.114 175.684 -0.570 RESID 19 (S): CA 60.335 60.335 59.989 0.346 RESID 19 (S): CB 63.047 63.047 63.503 -0.456 RESID 19 (S): H 8.461 8.461 8.765 -0.304 RESID 20 (G): N 113.736 113.736 113.738 -0.002 RESID 20 (G): C 173.468 173.468 174.071 -0.603 RESID 20 (G): CA 44.582 44.582 44.828 -0.246 RESID 20 (G): H 8.836 8.836 8.628 0.208 RESID 21 (Y): N 118.820 118.820 121.236 -2.416 RESID 21 (Y): HA 5.269 5.269 4.854 0.415 RESID 21 (Y): C 174.011 174.011 174.634 -0.623 RESID 21 (Y): CA 56.055 56.055 57.283 -1.228 RESID 21 (Y): CB 41.659 41.659 39.533 2.126 RESID 21 (Y): H 8.276 8.276 7.981 0.295 RESID 22 (A): N 120.868 120.868 124.296 -3.428 RESID 22 (A): HA 4.653 4.653 4.679 -0.026 RESID 22 (A): C 176.439 176.439 175.075 1.364 RESID 22 (A): CA 50.971 50.971 50.332 0.639 RESID 22 (A): CB 23.106 23.106 21.605 1.501 RESID 22 (A): H 9.357 9.357 8.301 1.056 RESID 23 (C): N 122.679 122.679 118.065 4.614 RESID 23 (C): HA 4.565 4.565 5.115 -0.550 RESID 23 (C): C 174.530 174.530 174.882 -0.352 RESID 23 (C): CA 55.704 55.704 58.186 -2.482 RESID 23 (C): CB 41.840 41.840 29.449 12.391 RESID 23 (C): H 8.917 8.917 8.408 0.509 RESID 24 (S): N 123.845 123.845 120.882 2.963 RESID 24 (S): HA 4.455 4.455 4.833 -0.378 RESID 24 (S): C 175.964 175.964 174.517 1.447 RESID 24 (S): CA 57.449 57.449 57.307 0.142 RESID 24 (S): CB 63.616 63.616 64.416 -0.800 RESID 24 (S): H 8.057 8.057 8.635 -0.578 RESID 25 (S): N 124.964 124.964 123.648 1.316 RESID 25 (S): HA 3.977 3.977 4.272 -0.295 RESID 25 (S): C 174.925 174.925 175.703 -0.778 RESID 25 (S): CA 61.411 61.411 59.905 1.506 RESID 25 (S): CB 62.650 62.650 62.984 -0.334 RESID 25 (S): H 9.029 9.029 8.951 0.078 RESID 26 (R): N 119.221 119.221 120.454 -1.233 RESID 26 (R): HA 4.125 4.125 4.112 0.013 RESID 26 (R): C 177.031 177.031 176.812 0.219 RESID 26 (R): CA 57.935 57.935 58.477 -0.541 RESID 26 (R): CB 31.120 31.120 30.479 0.641 RESID 26 (R): H 7.880 7.880 7.925 -0.045 RESID 27 (D): N 115.090 115.090 115.829 -0.739 RESID 27 (D): HA 4.273 4.273 4.407 -0.134 RESID 27 (D): CA 54.557 54.557 53.315 1.242 RESID 27 (D): CB 40.955 40.955 40.674 0.281 RESID 27 (D): H 7.396 7.396 7.444 -0.048 RESID 28 (K): N 114.145 114.145 116.975 -2.830 RESID 28 (K): HA 3.842 3.842 4.025 -0.183 RESID 28 (K): CA 57.486 57.486 57.447 0.039 RESID 28 (K): CB 28.066 28.066 29.776 -1.710 RESID 28 (K): H 8.096 8.096 7.913 0.183 RESID 29 (W): HA 5.397 5.397 5.453 -0.056 RESID 29 (W): C 177.187 177.187 174.961 2.226 RESID 29 (W): CA 55.704 55.704 53.042 2.662 RESID 29 (W): CB 31.279 31.279 29.816 1.463 RESID 30 (C): N 119.238 119.238 119.114 0.124 RESID 30 (C): HA 4.896 4.896 5.132 -0.236 RESID 30 (C): C 174.364 174.364 174.538 -0.174 RESID 30 (C): CA 55.586 55.586 58.224 -2.639 RESID 30 (C): CB 40.206 40.206 29.555 10.651 RESID 30 (C): H 8.447 8.447 8.194 0.253 RESID 31 (K): N 124.793 124.793 120.317 4.476 RESID 31 (K): HA 5.041 5.041 4.758 0.283 RESID 31 (K): C 175.662 175.662 174.775 0.887 RESID 31 (K): CA 55.176 55.176 54.439 0.737 RESID 31 (K): CB 35.875 35.875 35.952 -0.077 RESID 31 (K): H 9.191 9.191 8.722 0.469 RESID 32 (V): N 121.483 121.483 121.683 -0.200 RESID 32 (V): HA 3.821 3.821 3.927 -0.106 RESID 32 (V): C 175.973 175.973 174.265 1.708 RESID 32 (V): CA 64.073 64.073 60.025 4.048 RESID 32 (V): CB 32.368 32.368 33.364 -0.996 RESID 32 (V): H 8.424 8.424 8.467 -0.043 RESID 33 (L): N 128.865 128.865 128.788 0.077 RESID 33 (L): HA 4.307 4.307 4.297 0.010 RESID 33 (L): C 175.217 175.217 177.410 -2.193 RESID 33 (L): CA 55.315 55.315 55.140 0.175 RESID 33 (L): CB 42.589 42.589 41.988 0.601 RESID 33 (L): H 8.045 8.045 8.265 -0.220 N HA C CA CB H RESID 3 (C): 0.330 0.355 -2.251 -2.811 14.689 -0.010 RESID 4 (K): -2.804 0.125 -2.837 -1.276 1.301 0.545 RESID 5 (G): 2.132 ----- -2.013 -2.801 ----- -0.248 RESID 6 (F): -1.607 -1.235 1.726 -0.016 -1.826 -0.735 RESID 7 (W): 3.987 -0.828 -1.014 1.662 -1.670 1.011 RESID 8 (K): -1.753 0.080 0.271 -2.781 -0.150 0.028 RESID 9 (S): 1.599 -0.133 -0.348 1.581 0.098 0.027 RESID 10 (C): -3.470 -0.079 -0.254 -3.220 16.123 0.034 RESID 11 (V): 8.036 -0.240 ----- 1.765 0.074 0.836 RESID 12 (P): ----- -0.373 -0.622 0.523 0.293 ----- RESID 13 (G): -1.887 ----- -0.385 -0.007 ----- 0.222 RESID 14 (K): -3.332 0.148 -1.030 -0.947 -0.401 -0.030 RESID 15 (N): 3.661 0.204 0.333 -0.338 0.469 0.471 RESID 16 (E): 0.167 0.114 0.555 -0.160 2.558 0.125 RESID 17 (C): -0.530 1.006 -0.258 -5.006 12.773 0.066 RESID 18 (C): 0.404 0.078 -3.011 -4.425 13.004 0.743 RESID 19 (S): -4.257 0.016 -0.570 0.346 -0.456 -0.304 RESID 20 (G): -0.002 ----- -0.603 -0.246 ----- 0.208 RESID 21 (Y): -2.416 0.415 -0.623 -1.228 2.126 0.295 RESID 22 (A): -3.428 -0.026 1.364 0.639 1.501 1.056 RESID 23 (C): 4.614 -0.550 -0.352 -2.482 12.391 0.509 RESID 24 (S): 2.963 -0.378 1.447 0.142 -0.800 -0.578 RESID 25 (S): 1.316 -0.295 -0.778 1.506 -0.334 0.078 RESID 26 (R): -1.233 0.013 0.219 -0.541 0.641 -0.045 RESID 27 (D): -0.739 -0.134 ----- 1.242 0.281 -0.048 RESID 28 (K): -2.830 -0.183 ----- 0.039 -1.710 0.183 RESID 29 (W): ----- -0.056 2.226 2.662 1.463 ----- RESID 30 (C): 0.124 -0.236 -0.174 -2.639 10.651 0.253 RESID 31 (K): 4.476 0.283 0.887 0.737 -0.077 0.469 RESID 32 (V): -0.200 -0.106 1.708 4.048 -0.996 -0.043 RESID 33 (L): 0.077 0.010 -2.193 0.175 0.601 -0.220 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 30 Average Difference: -0.144 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 35 Average Difference: 0.061 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 29 Average Difference: 0.302 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 2.041 ppm Count: 32 Average Difference: 0.426 +/- 2.028 ppm DATA CS_STAT_INFO CB RMS: 6.174 ppm Count: 29 Average Difference: -2.812 +/- 5.594 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 30 Average Difference: -0.179 +/- 0.416 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.993 -0.326 RESID 2 (E): HA 4.426 4.426 4.578 -0.152 RESID 2 (E): C 175.960 175.960 176.495 -0.535 RESID 2 (E): CA 56.073 56.073 55.989 0.084 RESID 2 (E): CB 30.439 30.439 30.579 -0.140 RESID 2 (E): H 8.716 8.716 8.418 0.298 RESID 3 (C): N 119.340 119.340 118.283 1.057 RESID 3 (C): HA 4.822 4.822 4.620 0.202 RESID 3 (C): C 173.426 173.426 175.407 -1.981 RESID 3 (C): CA 54.700 54.700 56.834 -2.134 RESID 3 (C): CB 42.616 42.616 29.134 13.482 RESID 3 (C): H 8.457 8.457 8.482 -0.025 RESID 4 (K): N 121.064 121.064 122.353 -1.289 RESID 4 (K): HA 4.326 4.326 4.259 0.067 RESID 4 (K): C 174.620 174.620 177.054 -2.434 RESID 4 (K): CA 55.603 55.603 56.913 -1.310 RESID 4 (K): CB 34.310 34.310 33.068 1.242 RESID 4 (K): H 8.763 8.763 8.098 0.665 RESID 5 (G): N 109.502 109.502 107.363 2.139 RESID 5 (G): C 171.833 171.833 173.913 -2.080 RESID 5 (G): CA 42.642 42.642 45.430 -2.788 RESID 5 (G): H 7.983 7.983 8.221 -0.238 RESID 6 (F): N 117.331 117.331 118.543 -1.212 RESID 6 (F): HA 3.626 3.626 4.952 -1.326 RESID 6 (F): C 176.435 176.435 175.057 1.378 RESID 6 (F): CA 57.913 57.913 57.901 0.012 RESID 6 (F): CB 39.083 39.083 41.326 -2.243 RESID 6 (F): H 7.581 7.581 8.239 -0.658 RESID 7 (W): N 123.869 123.869 120.938 2.931 RESID 7 (W): HA 3.588 3.588 4.364 -0.776 RESID 7 (W): C 175.204 175.204 175.844 -0.640 RESID 7 (W): CA 58.520 58.520 56.767 1.753 RESID 7 (W): CB 28.287 28.287 30.026 -1.739 RESID 7 (W): H 8.997 8.997 8.087 0.910 RESID 8 (K): N 118.614 118.614 120.316 -1.702 RESID 8 (K): HA 4.510 4.510 4.253 0.257 RESID 8 (K): C 176.595 176.595 175.802 0.793 RESID 8 (K): CA 53.984 53.984 56.650 -2.666 RESID 8 (K): CB 32.796 32.796 33.006 -0.210 RESID 8 (K): H 7.719 7.719 7.752 -0.033 RESID 9 (S): N 116.747 116.747 114.849 1.898 RESID 9 (S): HA 4.808 4.808 4.793 0.015 RESID 9 (S): C 172.976 172.976 173.281 -0.305 RESID 9 (S): CA 59.175 59.175 57.346 1.829 RESID 9 (S): CB 63.827 63.827 63.847 -0.020 RESID 9 (S): H 8.430 8.430 8.266 0.164 RESID 10 (C): N 118.508 118.508 121.070 -2.562 RESID 10 (C): HA 4.978 4.978 4.903 0.075 RESID 10 (C): C 172.556 172.556 173.090 -0.534 RESID 10 (C): CA 53.278 53.278 56.255 -2.977 RESID 10 (C): CB 46.760 46.760 31.080 15.680 RESID 10 (C): H 8.142 8.142 8.103 0.039 RESID 11 (V): N 122.963 122.963 114.949 8.014 RESID 11 (V): HA 4.335 4.335 4.605 -0.270 RESID 11 (V): CA 59.324 59.324 58.308 1.016 RESID 11 (V): CB 32.923 32.923 32.842 0.081 RESID 11 (V): H 8.835 8.835 8.348 0.487 RESID 12 (P): HA 3.943 3.943 4.393 -0.450 RESID 12 (P): C 176.806 176.806 177.502 -0.696 RESID 12 (P): CA 64.329 64.329 63.517 0.812 RESID 12 (P): CB 31.789 31.789 31.654 0.135 RESID 13 (G): N 111.847 111.847 112.650 -0.803 RESID 13 (G): C 174.856 174.856 175.522 -0.666 RESID 13 (G): CA 45.296 45.296 45.709 -0.413 RESID 13 (G): H 8.826 8.826 8.529 0.297 RESID 14 (K): N 117.957 117.957 121.672 -3.715 RESID 14 (K): HA 4.483 4.483 4.333 0.150 RESID 14 (K): C 175.718 175.718 176.898 -1.180 RESID 14 (K): CA 55.413 55.413 56.514 -1.101 RESID 14 (K): CB 32.853 32.853 33.208 -0.355 RESID 14 (K): H 7.590 7.590 7.696 -0.106 RESID 15 (N): N 118.663 118.663 115.125 3.538 RESID 15 (N): HA 4.677 4.677 4.451 0.226 RESID 15 (N): C 175.372 175.372 175.040 0.332 RESID 15 (N): CA 53.622 53.622 53.980 -0.358 RESID 15 (N): CB 37.371 37.371 36.213 1.158 RESID 15 (N): H 8.473 8.473 8.049 0.424 RESID 16 (E): N 115.492 115.492 115.675 -0.183 RESID 16 (E): HA 4.304 4.304 4.126 0.178 RESID 16 (E): C 178.083 178.083 177.484 0.599 RESID 16 (E): CA 57.422 57.422 58.097 -0.675 RESID 16 (E): CB 32.526 32.526 30.018 2.508 RESID 16 (E): H 8.848 8.848 8.667 0.181 RESID 17 (C): N 117.244 117.244 117.077 0.167 RESID 17 (C): HA 5.176 5.176 4.178 0.998 RESID 17 (C): C 175.716 175.716 176.121 -0.405 RESID 17 (C): CA 55.530 55.530 60.365 -4.835 RESID 17 (C): CB 40.074 40.074 27.280 12.794 RESID 17 (C): H 8.278 8.278 8.066 0.212 RESID 18 (C): N 121.456 121.456 121.185 0.271 RESID 18 (C): HA 4.566 4.566 4.509 0.057 RESID 18 (C): C 172.720 172.720 175.763 -3.043 RESID 18 (C): CA 54.336 54.336 58.839 -4.503 RESID 18 (C): CB 41.143 41.143 28.271 12.872 RESID 18 (C): H 9.308 9.308 8.691 0.617 RESID 19 (S): N 114.196 114.196 118.031 -3.835 RESID 19 (S): HA 4.273 4.273 4.289 -0.016 RESID 19 (S): C 175.114 175.114 175.726 -0.612 RESID 19 (S): CA 60.335 60.335 60.027 0.308 RESID 19 (S): CB 63.047 63.047 63.554 -0.507 RESID 19 (S): H 8.461 8.461 8.782 -0.321 RESID 20 (G): N 113.736 113.736 113.563 0.173 RESID 20 (G): C 173.468 173.468 174.144 -0.676 RESID 20 (G): CA 44.582 44.582 44.920 -0.338 RESID 20 (G): H 8.836 8.836 8.637 0.199 RESID 21 (Y): N 118.820 118.820 121.171 -2.351 RESID 21 (Y): HA 5.269 5.269 4.858 0.411 RESID 21 (Y): C 174.011 174.011 174.654 -0.643 RESID 21 (Y): CA 56.055 56.055 57.325 -1.270 RESID 21 (Y): CB 41.659 41.659 39.592 2.067 RESID 21 (Y): H 8.276 8.276 7.887 0.389 RESID 22 (A): N 120.868 120.868 124.691 -3.823 RESID 22 (A): HA 4.653 4.653 4.760 -0.107 RESID 22 (A): C 176.439 176.439 175.269 1.170 RESID 22 (A): CA 50.971 50.971 50.010 0.961 RESID 22 (A): CB 23.106 23.106 22.220 0.886 RESID 22 (A): H 9.357 9.357 8.254 1.103 RESID 23 (C): N 122.679 122.679 118.175 4.504 RESID 23 (C): HA 4.565 4.565 5.204 -0.639 RESID 23 (C): C 174.530 174.530 174.840 -0.310 RESID 23 (C): CA 55.704 55.704 58.268 -2.564 RESID 23 (C): CB 41.840 41.840 29.448 12.392 RESID 23 (C): H 8.917 8.917 8.749 0.168 RESID 24 (S): N 123.845 123.845 120.432 3.413 RESID 24 (S): HA 4.455 4.455 4.973 -0.518 RESID 24 (S): C 175.964 175.964 174.967 0.997 RESID 24 (S): CA 57.449 57.449 56.960 0.489 RESID 24 (S): CB 63.616 63.616 64.523 -0.907 RESID 24 (S): H 8.057 8.057 8.650 -0.593 RESID 25 (S): N 124.964 124.964 123.792 1.172 RESID 25 (S): HA 3.977 3.977 4.234 -0.258 RESID 25 (S): C 174.925 174.925 175.556 -0.631 RESID 25 (S): CA 61.411 61.411 59.863 1.548 RESID 25 (S): CB 62.650 62.650 63.466 -0.816 RESID 25 (S): H 9.029 9.029 9.026 0.003 RESID 26 (R): N 119.221 119.221 119.988 -0.767 RESID 26 (R): HA 4.125 4.125 4.041 0.084 RESID 26 (R): C 177.031 177.031 176.770 0.261 RESID 26 (R): CA 57.935 57.935 58.467 -0.532 RESID 26 (R): CB 31.120 31.120 30.227 0.893 RESID 26 (R): H 7.880 7.880 8.175 -0.295 RESID 27 (D): N 115.090 115.090 114.735 0.355 RESID 27 (D): HA 4.273 4.273 4.332 -0.059 RESID 27 (D): CA 54.557 54.557 53.140 1.417 RESID 27 (D): CB 40.955 40.955 41.222 -0.267 RESID 27 (D): H 7.396 7.396 7.523 -0.127 RESID 28 (K): N 114.145 114.145 117.329 -3.184 RESID 28 (K): HA 3.842 3.842 3.956 -0.114 RESID 28 (K): CA 57.486 57.486 57.365 0.120 RESID 28 (K): CB 28.066 28.066 30.114 -2.048 RESID 28 (K): H 8.096 8.096 7.898 0.198 RESID 29 (W): HA 5.397 5.397 5.259 0.138 RESID 29 (W): C 177.187 177.187 174.896 2.291 RESID 29 (W): CA 55.704 55.704 53.201 2.503 RESID 29 (W): CB 31.279 31.279 29.911 1.368 RESID 30 (C): N 119.238 119.238 119.060 0.178 RESID 30 (C): HA 4.896 4.896 5.073 -0.177 RESID 30 (C): C 174.364 174.364 174.735 -0.371 RESID 30 (C): CA 55.586 55.586 58.386 -2.800 RESID 30 (C): CB 40.206 40.206 29.596 10.610 RESID 30 (C): H 8.447 8.447 8.200 0.247 RESID 31 (K): N 124.793 124.793 120.084 4.709 RESID 31 (K): HA 5.041 5.041 4.961 0.080 RESID 31 (K): C 175.662 175.662 174.826 0.836 RESID 31 (K): CA 55.176 55.176 54.583 0.593 RESID 31 (K): CB 35.875 35.875 35.977 -0.102 RESID 31 (K): H 9.191 9.191 8.785 0.406 RESID 32 (V): N 121.483 121.483 121.515 -0.032 RESID 32 (V): HA 3.821 3.821 3.891 -0.070 RESID 32 (V): C 175.973 175.973 174.486 1.487 RESID 32 (V): CA 64.073 64.073 60.474 3.599 RESID 32 (V): CB 32.368 32.368 33.882 -1.514 RESID 32 (V): H 8.424 8.424 8.516 -0.092 RESID 33 (L): N 128.865 128.865 128.519 0.346 RESID 33 (L): HA 4.307 4.307 4.377 -0.070 RESID 33 (L): C 175.217 175.217 177.016 -1.799 RESID 33 (L): CA 55.315 55.315 55.216 0.099 RESID 33 (L): CB 42.589 42.589 41.929 0.660 RESID 33 (L): H 8.045 8.045 8.260 -0.215 N HA C CA CB H RESID 3 (C): 1.057 0.202 -1.981 -2.134 13.482 -0.025 RESID 4 (K): -1.289 0.067 -2.434 -1.310 1.242 0.665 RESID 5 (G): 2.139 ----- -2.080 -2.788 ----- -0.238 RESID 6 (F): -1.212 -1.326 1.378 0.012 -2.243 -0.658 RESID 7 (W): 2.931 -0.776 -0.640 1.753 -1.739 0.910 RESID 8 (K): -1.702 0.257 0.793 -2.666 -0.210 -0.033 RESID 9 (S): 1.898 0.015 -0.305 1.829 -0.020 0.164 RESID 10 (C): -2.562 0.075 -0.534 -2.977 15.680 0.039 RESID 11 (V): 8.014 -0.270 ----- 1.016 0.081 0.487 RESID 12 (P): ----- -0.450 -0.696 0.812 0.135 ----- RESID 13 (G): -0.803 ----- -0.666 -0.413 ----- 0.297 RESID 14 (K): -3.715 0.150 -1.180 -1.101 -0.355 -0.106 RESID 15 (N): 3.538 0.226 0.332 -0.358 1.158 0.424 RESID 16 (E): -0.183 0.178 0.599 -0.675 2.508 0.181 RESID 17 (C): 0.167 0.998 -0.405 -4.835 12.794 0.212 RESID 18 (C): 0.271 0.057 -3.043 -4.503 12.872 0.617 RESID 19 (S): -3.835 -0.016 -0.612 0.308 -0.507 -0.321 RESID 20 (G): 0.173 ----- -0.676 -0.338 ----- 0.199 RESID 21 (Y): -2.351 0.411 -0.643 -1.270 2.067 0.389 RESID 22 (A): -3.823 -0.107 1.170 0.961 0.886 1.103 RESID 23 (C): 4.504 -0.639 -0.310 -2.564 12.392 0.168 RESID 24 (S): 3.413 -0.518 0.997 0.489 -0.907 -0.593 RESID 25 (S): 1.172 -0.258 -0.631 1.548 -0.816 0.003 RESID 26 (R): -0.767 0.084 0.261 -0.532 0.893 -0.295 RESID 27 (D): 0.355 -0.059 ----- 1.417 -0.267 -0.127 RESID 28 (K): -3.184 -0.114 ----- 0.120 -2.048 0.198 RESID 29 (W): ----- 0.138 2.291 2.503 1.368 ----- RESID 30 (C): 0.178 -0.177 -0.371 -2.800 10.610 0.247 RESID 31 (K): 4.709 0.080 0.836 0.593 -0.102 0.406 RESID 32 (V): -0.032 -0.070 1.487 3.599 -1.514 -0.092 RESID 33 (L): 0.346 -0.070 -1.799 0.099 0.660 -0.215 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 30 Average Difference: -0.303 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 35 Average Difference: 0.060 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 29 Average Difference: 0.324 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.980 ppm Count: 32 Average Difference: 0.441 +/- 1.961 ppm DATA CS_STAT_INFO CB RMS: 6.037 ppm Count: 29 Average Difference: -2.688 +/- 5.502 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 30 Average Difference: -0.143 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.325 0.342 RESID 2 (E): HA 4.426 4.426 4.580 -0.154 RESID 2 (E): C 175.960 175.960 176.274 -0.314 RESID 2 (E): CA 56.073 56.073 56.268 -0.195 RESID 2 (E): CB 30.439 30.439 30.595 -0.155 RESID 2 (E): H 8.716 8.716 8.561 0.155 RESID 3 (C): N 119.340 119.340 118.481 0.859 RESID 3 (C): HA 4.822 4.822 4.730 0.092 RESID 3 (C): C 173.426 173.426 174.589 -1.163 RESID 3 (C): CA 54.700 54.700 56.673 -1.973 RESID 3 (C): CB 42.616 42.616 29.953 12.663 RESID 3 (C): H 8.457 8.457 8.483 -0.026 RESID 4 (K): N 121.064 121.064 122.017 -0.953 RESID 4 (K): HA 4.326 4.326 4.284 0.042 RESID 4 (K): C 174.620 174.620 177.016 -2.396 RESID 4 (K): CA 55.603 55.603 56.880 -1.277 RESID 4 (K): CB 34.310 34.310 33.071 1.239 RESID 4 (K): H 8.763 8.763 8.065 0.698 RESID 5 (G): N 109.502 109.502 107.378 2.124 RESID 5 (G): C 171.833 171.833 173.877 -2.044 RESID 5 (G): CA 42.642 42.642 45.410 -2.768 RESID 5 (G): H 7.983 7.983 8.185 -0.202 RESID 6 (F): N 117.331 117.331 118.982 -1.651 RESID 6 (F): HA 3.626 3.626 4.913 -1.287 RESID 6 (F): C 176.435 176.435 175.527 0.908 RESID 6 (F): CA 57.913 57.913 58.313 -0.400 RESID 6 (F): CB 39.083 39.083 41.138 -2.055 RESID 6 (F): H 7.581 7.581 8.257 -0.676 RESID 7 (W): N 123.869 123.869 120.132 3.737 RESID 7 (W): HA 3.588 3.588 4.305 -0.717 RESID 7 (W): C 175.204 175.204 175.785 -0.581 RESID 7 (W): CA 58.520 58.520 57.249 1.271 RESID 7 (W): CB 28.287 28.287 30.055 -1.768 RESID 7 (W): H 8.997 8.997 8.016 0.981 RESID 8 (K): N 118.614 118.614 119.192 -0.578 RESID 8 (K): HA 4.510 4.510 4.247 0.263 RESID 8 (K): C 176.595 176.595 175.532 1.063 RESID 8 (K): CA 53.984 53.984 56.730 -2.746 RESID 8 (K): CB 32.796 32.796 32.733 0.062 RESID 8 (K): H 7.719 7.719 7.771 -0.052 RESID 9 (S): N 116.747 116.747 113.380 3.367 RESID 9 (S): HA 4.808 4.808 4.827 -0.019 RESID 9 (S): C 172.976 172.976 173.309 -0.333 RESID 9 (S): CA 59.175 59.175 57.111 2.064 RESID 9 (S): CB 63.827 63.827 64.127 -0.300 RESID 9 (S): H 8.430 8.430 8.284 0.146 RESID 10 (C): N 118.508 118.508 119.942 -1.434 RESID 10 (C): HA 4.978 4.978 4.845 0.133 RESID 10 (C): C 172.556 172.556 173.656 -1.100 RESID 10 (C): CA 53.278 53.278 56.025 -2.747 RESID 10 (C): CB 46.760 46.760 31.099 15.661 RESID 10 (C): H 8.142 8.142 7.765 0.377 RESID 11 (V): N 122.963 122.963 115.412 7.551 RESID 11 (V): HA 4.335 4.335 4.619 -0.284 RESID 11 (V): CA 59.324 59.324 58.713 0.611 RESID 11 (V): CB 32.923 32.923 32.817 0.106 RESID 11 (V): H 8.835 8.835 8.381 0.454 RESID 12 (P): HA 3.943 3.943 4.336 -0.393 RESID 12 (P): C 176.806 176.806 177.780 -0.974 RESID 12 (P): CA 64.329 64.329 63.808 0.521 RESID 12 (P): CB 31.789 31.789 31.361 0.428 RESID 13 (G): N 111.847 111.847 113.864 -2.017 RESID 13 (G): C 174.856 174.856 175.160 -0.304 RESID 13 (G): CA 45.296 45.296 45.242 0.054 RESID 13 (G): H 8.826 8.826 8.695 0.131 RESID 14 (K): N 117.957 117.957 121.037 -3.080 RESID 14 (K): HA 4.483 4.483 4.320 0.163 RESID 14 (K): C 175.718 175.718 176.672 -0.954 RESID 14 (K): CA 55.413 55.413 56.837 -1.424 RESID 14 (K): CB 32.853 32.853 33.540 -0.687 RESID 14 (K): H 7.590 7.590 7.623 -0.033 RESID 15 (N): N 118.663 118.663 115.533 3.130 RESID 15 (N): HA 4.677 4.677 4.481 0.196 RESID 15 (N): C 175.372 175.372 175.077 0.295 RESID 15 (N): CA 53.622 53.622 53.831 -0.209 RESID 15 (N): CB 37.371 37.371 36.286 1.085 RESID 15 (N): H 8.473 8.473 8.057 0.416 RESID 16 (E): N 115.492 115.492 115.477 0.015 RESID 16 (E): HA 4.304 4.304 4.109 0.195 RESID 16 (E): C 178.083 178.083 177.405 0.678 RESID 16 (E): CA 57.422 57.422 58.221 -0.799 RESID 16 (E): CB 32.526 32.526 30.029 2.497 RESID 16 (E): H 8.848 8.848 8.675 0.173 RESID 17 (C): N 117.244 117.244 116.948 0.296 RESID 17 (C): HA 5.176 5.176 4.178 0.998 RESID 17 (C): C 175.716 175.716 176.217 -0.501 RESID 17 (C): CA 55.530 55.530 60.406 -4.876 RESID 17 (C): CB 40.074 40.074 27.189 12.885 RESID 17 (C): H 8.278 8.278 8.085 0.193 RESID 18 (C): N 121.456 121.456 121.375 0.081 RESID 18 (C): HA 4.566 4.566 4.467 0.099 RESID 18 (C): C 172.720 172.720 175.380 -2.660 RESID 18 (C): CA 54.336 54.336 58.936 -4.600 RESID 18 (C): CB 41.143 41.143 28.504 12.639 RESID 18 (C): H 9.308 9.308 8.623 0.685 RESID 19 (S): N 114.196 114.196 117.046 -2.850 RESID 19 (S): HA 4.273 4.273 4.353 -0.080 RESID 19 (S): C 175.114 175.114 175.748 -0.634 RESID 19 (S): CA 60.335 60.335 59.872 0.463 RESID 19 (S): CB 63.047 63.047 63.318 -0.271 RESID 19 (S): H 8.461 8.461 8.772 -0.311 RESID 20 (G): N 113.736 113.736 113.745 -0.009 RESID 20 (G): C 173.468 173.468 173.305 0.163 RESID 20 (G): CA 44.582 44.582 45.056 -0.474 RESID 20 (G): H 8.836 8.836 8.727 0.109 RESID 21 (Y): N 118.820 118.820 119.087 -0.267 RESID 21 (Y): HA 5.269 5.269 5.101 0.168 RESID 21 (Y): C 174.011 174.011 174.316 -0.305 RESID 21 (Y): CA 56.055 56.055 56.245 -0.190 RESID 21 (Y): CB 41.659 41.659 41.252 0.407 RESID 21 (Y): H 8.276 8.276 7.478 0.798 RESID 22 (A): N 120.868 120.868 124.247 -3.379 RESID 22 (A): HA 4.653 4.653 4.765 -0.112 RESID 22 (A): C 176.439 176.439 175.219 1.220 RESID 22 (A): CA 50.971 50.971 50.028 0.943 RESID 22 (A): CB 23.106 23.106 22.225 0.881 RESID 22 (A): H 9.357 9.357 8.421 0.936 RESID 23 (C): N 122.679 122.679 118.358 4.321 RESID 23 (C): HA 4.565 4.565 5.168 -0.603 RESID 23 (C): C 174.530 174.530 174.836 -0.306 RESID 23 (C): CA 55.704 55.704 58.225 -2.521 RESID 23 (C): CB 41.840 41.840 29.398 12.441 RESID 23 (C): H 8.917 8.917 8.699 0.218 RESID 24 (S): N 123.845 123.845 120.655 3.190 RESID 24 (S): HA 4.455 4.455 4.977 -0.522 RESID 24 (S): C 175.964 175.964 175.008 0.956 RESID 24 (S): CA 57.449 57.449 56.966 0.483 RESID 24 (S): CB 63.616 63.616 64.377 -0.761 RESID 24 (S): H 8.057 8.057 8.662 -0.605 RESID 25 (S): N 124.964 124.964 123.835 1.129 RESID 25 (S): HA 3.977 3.977 4.218 -0.241 RESID 25 (S): C 174.925 174.925 175.375 -0.450 RESID 25 (S): CA 61.411 61.411 59.756 1.655 RESID 25 (S): CB 62.650 62.650 63.453 -0.803 RESID 25 (S): H 9.029 9.029 8.928 0.101 RESID 26 (R): N 119.221 119.221 120.127 -0.906 RESID 26 (R): HA 4.125 4.125 4.024 0.101 RESID 26 (R): C 177.031 177.031 176.647 0.384 RESID 26 (R): CA 57.935 57.935 58.410 -0.475 RESID 26 (R): CB 31.120 31.120 30.097 1.023 RESID 26 (R): H 7.880 7.880 8.107 -0.227 RESID 27 (D): N 115.090 115.090 114.476 0.614 RESID 27 (D): HA 4.273 4.273 4.269 0.004 RESID 27 (D): CA 54.557 54.557 53.205 1.352 RESID 27 (D): CB 40.955 40.955 41.054 -0.099 RESID 27 (D): H 7.396 7.396 7.542 -0.146 RESID 28 (K): N 114.145 114.145 118.032 -3.887 RESID 28 (K): HA 3.842 3.842 3.989 -0.147 RESID 28 (K): CA 57.486 57.486 57.401 0.085 RESID 28 (K): CB 28.066 28.066 29.887 -1.821 RESID 28 (K): H 8.096 8.096 8.034 0.062 RESID 29 (W): HA 5.397 5.397 5.277 0.120 RESID 29 (W): C 177.187 177.187 174.944 2.243 RESID 29 (W): CA 55.704 55.704 53.202 2.502 RESID 29 (W): CB 31.279 31.279 29.843 1.436 RESID 30 (C): N 119.238 119.238 118.988 0.250 RESID 30 (C): HA 4.896 4.896 5.199 -0.303 RESID 30 (C): C 174.364 174.364 174.762 -0.398 RESID 30 (C): CA 55.586 55.586 58.175 -2.589 RESID 30 (C): CB 40.206 40.206 29.756 10.450 RESID 30 (C): H 8.447 8.447 8.054 0.393 RESID 31 (K): N 124.793 124.793 120.330 4.463 RESID 31 (K): HA 5.041 5.041 4.933 0.108 RESID 31 (K): C 175.662 175.662 174.863 0.799 RESID 31 (K): CA 55.176 55.176 54.332 0.844 RESID 31 (K): CB 35.875 35.875 36.025 -0.150 RESID 31 (K): H 9.191 9.191 8.830 0.361 RESID 32 (V): N 121.483 121.483 122.708 -1.225 RESID 32 (V): HA 3.821 3.821 3.953 -0.132 RESID 32 (V): C 175.973 175.973 174.514 1.459 RESID 32 (V): CA 64.073 64.073 59.453 4.620 RESID 32 (V): CB 32.368 32.368 33.640 -1.272 RESID 32 (V): H 8.424 8.424 8.650 -0.226 RESID 33 (L): N 128.865 128.865 128.911 -0.046 RESID 33 (L): HA 4.307 4.307 4.174 0.133 RESID 33 (L): C 175.217 175.217 176.610 -1.393 RESID 33 (L): CA 55.315 55.315 55.362 -0.047 RESID 33 (L): CB 42.589 42.589 41.021 1.568 RESID 33 (L): H 8.045 8.045 8.079 -0.034 N HA C CA CB H RESID 3 (C): 0.859 0.092 -1.163 -1.973 12.663 -0.026 RESID 4 (K): -0.953 0.042 -2.396 -1.277 1.239 0.698 RESID 5 (G): 2.124 ----- -2.044 -2.768 ----- -0.202 RESID 6 (F): -1.651 -1.287 0.908 -0.400 -2.055 -0.676 RESID 7 (W): 3.737 -0.717 -0.581 1.271 -1.768 0.981 RESID 8 (K): -0.578 0.263 1.063 -2.746 0.062 -0.052 RESID 9 (S): 3.367 -0.019 -0.333 2.064 -0.300 0.146 RESID 10 (C): -1.434 0.133 -1.100 -2.747 15.661 0.377 RESID 11 (V): 7.551 -0.284 ----- 0.611 0.106 0.454 RESID 12 (P): ----- -0.393 -0.974 0.521 0.428 ----- RESID 13 (G): -2.017 ----- -0.304 0.054 ----- 0.131 RESID 14 (K): -3.080 0.163 -0.954 -1.424 -0.687 -0.033 RESID 15 (N): 3.130 0.196 0.295 -0.209 1.085 0.416 RESID 16 (E): 0.015 0.195 0.678 -0.799 2.497 0.173 RESID 17 (C): 0.296 0.998 -0.501 -4.876 12.885 0.193 RESID 18 (C): 0.081 0.099 -2.660 -4.600 12.639 0.685 RESID 19 (S): -2.850 -0.080 -0.634 0.463 -0.271 -0.311 RESID 20 (G): -0.009 ----- 0.163 -0.474 ----- 0.109 RESID 21 (Y): -0.267 0.168 -0.305 -0.190 0.407 0.798 RESID 22 (A): -3.379 -0.112 1.220 0.943 0.881 0.936 RESID 23 (C): 4.321 -0.603 -0.306 -2.521 12.441 0.218 RESID 24 (S): 3.190 -0.522 0.956 0.483 -0.761 -0.605 RESID 25 (S): 1.129 -0.241 -0.450 1.655 -0.803 0.101 RESID 26 (R): -0.906 0.101 0.384 -0.475 1.023 -0.227 RESID 27 (D): 0.614 0.004 ----- 1.352 -0.099 -0.146 RESID 28 (K): -3.887 -0.147 ----- 0.085 -1.821 0.062 RESID 29 (W): ----- 0.120 2.243 2.502 1.436 ----- RESID 30 (C): 0.250 -0.303 -0.398 -2.589 10.450 0.393 RESID 31 (K): 4.463 0.108 0.799 0.844 -0.150 0.361 RESID 32 (V): -1.225 -0.132 1.459 4.620 -1.272 -0.226 RESID 33 (L): -0.046 0.133 -1.393 -0.047 1.568 -0.034 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 30 Average Difference: -0.440 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 35 Average Difference: 0.063 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 29 Average Difference: 0.229 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 2.019 ppm Count: 32 Average Difference: 0.401 +/- 2.010 ppm DATA CS_STAT_INFO CB RMS: 5.946 ppm Count: 29 Average Difference: -2.667 +/- 5.408 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 30 Average Difference: -0.162 +/- 0.405 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.691 0.976 RESID 2 (E): HA 4.426 4.426 4.510 -0.084 RESID 2 (E): C 175.960 175.960 175.044 0.916 RESID 2 (E): CA 56.073 56.073 56.049 0.024 RESID 2 (E): CB 30.439 30.439 30.613 -0.174 RESID 2 (E): H 8.716 8.716 8.161 0.555 RESID 3 (C): N 119.340 119.340 118.568 0.772 RESID 3 (C): HA 4.822 4.822 4.820 0.002 RESID 3 (C): C 173.426 173.426 174.512 -1.086 RESID 3 (C): CA 54.700 54.700 56.986 -2.286 RESID 3 (C): CB 42.616 42.616 29.845 12.771 RESID 3 (C): H 8.457 8.457 8.343 0.114 RESID 4 (K): N 121.064 121.064 122.647 -1.583 RESID 4 (K): HA 4.326 4.326 4.272 0.054 RESID 4 (K): C 174.620 174.620 176.819 -2.199 RESID 4 (K): CA 55.603 55.603 56.748 -1.145 RESID 4 (K): CB 34.310 34.310 32.959 1.351 RESID 4 (K): H 8.763 8.763 8.452 0.311 RESID 5 (G): N 109.502 109.502 107.228 2.274 RESID 5 (G): C 171.833 171.833 173.158 -1.325 RESID 5 (G): CA 42.642 42.642 45.375 -2.733 RESID 5 (G): H 7.983 7.983 8.179 -0.196 RESID 6 (F): N 117.331 117.331 118.091 -0.760 RESID 6 (F): HA 3.626 3.626 4.817 -1.191 RESID 6 (F): C 176.435 176.435 174.914 1.521 RESID 6 (F): CA 57.913 57.913 58.418 -0.505 RESID 6 (F): CB 39.083 39.083 40.810 -1.727 RESID 6 (F): H 7.581 7.581 8.124 -0.543 RESID 7 (W): N 123.869 123.869 118.839 5.030 RESID 7 (W): HA 3.588 3.588 4.419 -0.831 RESID 7 (W): C 175.204 175.204 176.086 -0.882 RESID 7 (W): CA 58.520 58.520 58.172 0.347 RESID 7 (W): CB 28.287 28.287 29.537 -1.250 RESID 7 (W): H 8.997 8.997 8.130 0.867 RESID 8 (K): N 118.614 118.614 118.844 -0.230 RESID 8 (K): HA 4.510 4.510 4.359 0.151 RESID 8 (K): C 176.595 176.595 175.852 0.743 RESID 8 (K): CA 53.984 53.984 56.419 -2.435 RESID 8 (K): CB 32.796 32.796 32.676 0.120 RESID 8 (K): H 7.719 7.719 7.778 -0.059 RESID 9 (S): N 116.747 116.747 112.557 4.190 RESID 9 (S): HA 4.808 4.808 4.943 -0.135 RESID 9 (S): C 172.976 172.976 173.602 -0.626 RESID 9 (S): CA 59.175 59.175 57.028 2.147 RESID 9 (S): CB 63.827 63.827 64.252 -0.425 RESID 9 (S): H 8.430 8.430 8.319 0.111 RESID 10 (C): N 118.508 118.508 120.382 -1.874 RESID 10 (C): HA 4.978 4.978 5.050 -0.072 RESID 10 (C): C 172.556 172.556 174.341 -1.785 RESID 10 (C): CA 53.278 53.278 56.603 -3.325 RESID 10 (C): CB 46.760 46.760 30.836 15.924 RESID 10 (C): H 8.142 8.142 7.980 0.162 RESID 11 (V): N 122.963 122.963 117.308 5.655 RESID 11 (V): HA 4.335 4.335 4.739 -0.404 RESID 11 (V): CA 59.324 59.324 58.850 0.474 RESID 11 (V): CB 32.923 32.923 32.182 0.741 RESID 11 (V): H 8.835 8.835 8.513 0.322 RESID 12 (P): HA 3.943 3.943 4.403 -0.460 RESID 12 (P): C 176.806 176.806 177.789 -0.983 RESID 12 (P): CA 64.329 64.329 63.940 0.389 RESID 12 (P): CB 31.789 31.789 31.452 0.337 RESID 13 (G): N 111.847 111.847 112.165 -0.318 RESID 13 (G): C 174.856 174.856 174.941 -0.085 RESID 13 (G): CA 45.296 45.296 45.126 0.170 RESID 13 (G): H 8.826 8.826 8.576 0.249 RESID 14 (K): N 117.957 117.957 120.998 -3.041 RESID 14 (K): HA 4.483 4.483 4.278 0.205 RESID 14 (K): C 175.718 175.718 176.816 -1.098 RESID 14 (K): CA 55.413 55.413 56.853 -1.440 RESID 14 (K): CB 32.853 32.853 33.603 -0.750 RESID 14 (K): H 7.590 7.590 7.614 -0.024 RESID 15 (N): N 118.663 118.663 115.650 3.013 RESID 15 (N): HA 4.677 4.677 4.472 0.205 RESID 15 (N): C 175.372 175.372 175.067 0.305 RESID 15 (N): CA 53.622 53.622 53.561 0.061 RESID 15 (N): CB 37.371 37.371 36.790 0.581 RESID 15 (N): H 8.473 8.473 8.015 0.458 RESID 16 (E): N 115.492 115.492 115.655 -0.163 RESID 16 (E): HA 4.304 4.304 4.115 0.189 RESID 16 (E): C 178.083 178.083 177.353 0.730 RESID 16 (E): CA 57.422 57.422 58.144 -0.722 RESID 16 (E): CB 32.526 32.526 30.091 2.435 RESID 16 (E): H 8.848 8.848 8.598 0.250 RESID 17 (C): N 117.244 117.244 117.106 0.138 RESID 17 (C): HA 5.176 5.176 4.129 1.047 RESID 17 (C): C 175.716 175.716 176.165 -0.449 RESID 17 (C): CA 55.530 55.530 60.270 -4.740 RESID 17 (C): CB 40.074 40.074 26.943 13.131 RESID 17 (C): H 8.278 8.278 8.159 0.119 RESID 18 (C): N 121.456 121.456 121.339 0.117 RESID 18 (C): HA 4.566 4.566 4.379 0.187 RESID 18 (C): C 172.720 172.720 175.482 -2.762 RESID 18 (C): CA 54.336 54.336 59.297 -4.961 RESID 18 (C): CB 41.143 41.143 28.098 13.045 RESID 18 (C): H 9.308 9.308 8.338 0.970 RESID 19 (S): N 114.196 114.196 117.346 -3.150 RESID 19 (S): HA 4.273 4.273 4.299 -0.026 RESID 19 (S): C 175.114 175.114 175.626 -0.512 RESID 19 (S): CA 60.335 60.335 59.786 0.549 RESID 19 (S): CB 63.047 63.047 63.064 -0.017 RESID 19 (S): H 8.461 8.461 8.768 -0.307 RESID 20 (G): N 113.736 113.736 114.334 -0.598 RESID 20 (G): C 173.468 173.468 173.204 0.264 RESID 20 (G): CA 44.582 44.582 44.914 -0.332 RESID 20 (G): H 8.836 8.836 8.689 0.147 RESID 21 (Y): N 118.820 118.820 119.294 -0.474 RESID 21 (Y): HA 5.269 5.269 5.073 0.196 RESID 21 (Y): C 174.011 174.011 174.347 -0.336 RESID 21 (Y): CA 56.055 56.055 56.221 -0.167 RESID 21 (Y): CB 41.659 41.659 41.099 0.560 RESID 21 (Y): H 8.276 8.276 7.514 0.762 RESID 22 (A): N 120.868 120.868 123.744 -2.876 RESID 22 (A): HA 4.653 4.653 4.721 -0.068 RESID 22 (A): C 176.439 176.439 175.035 1.404 RESID 22 (A): CA 50.971 50.971 50.333 0.638 RESID 22 (A): CB 23.106 23.106 21.683 1.423 RESID 22 (A): H 9.357 9.357 8.467 0.890 RESID 23 (C): N 122.679 122.679 118.245 4.434 RESID 23 (C): HA 4.565 4.565 5.070 -0.505 RESID 23 (C): C 174.530 174.530 174.826 -0.296 RESID 23 (C): CA 55.704 55.704 58.209 -2.505 RESID 23 (C): CB 41.840 41.840 29.403 12.437 RESID 23 (C): H 8.917 8.917 8.417 0.500 RESID 24 (S): N 123.845 123.845 120.715 3.130 RESID 24 (S): HA 4.455 4.455 4.954 -0.499 RESID 24 (S): C 175.964 175.964 174.939 1.025 RESID 24 (S): CA 57.449 57.449 57.087 0.362 RESID 24 (S): CB 63.616 63.616 64.429 -0.813 RESID 24 (S): H 8.057 8.057 8.589 -0.532 RESID 25 (S): N 124.964 124.964 123.489 1.475 RESID 25 (S): HA 3.977 3.977 4.211 -0.234 RESID 25 (S): C 174.925 174.925 175.493 -0.568 RESID 25 (S): CA 61.411 61.411 59.895 1.516 RESID 25 (S): CB 62.650 62.650 63.491 -0.841 RESID 25 (S): H 9.029 9.029 8.915 0.114 RESID 26 (R): N 119.221 119.221 119.917 -0.696 RESID 26 (R): HA 4.125 4.125 4.040 0.085 RESID 26 (R): C 177.031 177.031 176.699 0.332 RESID 26 (R): CA 57.935 57.935 58.297 -0.361 RESID 26 (R): CB 31.120 31.120 29.999 1.121 RESID 26 (R): H 7.880 7.880 8.119 -0.239 RESID 27 (D): N 115.090 115.090 115.688 -0.598 RESID 27 (D): HA 4.273 4.273 4.305 -0.032 RESID 27 (D): CA 54.557 54.557 53.313 1.244 RESID 27 (D): CB 40.955 40.955 40.627 0.328 RESID 27 (D): H 7.396 7.396 7.509 -0.113 RESID 28 (K): N 114.145 114.145 116.746 -2.601 RESID 28 (K): HA 3.842 3.842 3.908 -0.066 RESID 28 (K): CA 57.486 57.486 57.328 0.158 RESID 28 (K): CB 28.066 28.066 30.120 -2.054 RESID 28 (K): H 8.096 8.096 7.900 0.196 RESID 29 (W): HA 5.397 5.397 5.366 0.031 RESID 29 (W): C 177.187 177.187 174.903 2.284 RESID 29 (W): CA 55.704 55.704 53.181 2.523 RESID 29 (W): CB 31.279 31.279 29.985 1.294 RESID 30 (C): N 119.238 119.238 118.996 0.242 RESID 30 (C): HA 4.896 4.896 5.041 -0.145 RESID 30 (C): C 174.364 174.364 174.574 -0.210 RESID 30 (C): CA 55.586 55.586 58.035 -2.449 RESID 30 (C): CB 40.206 40.206 29.681 10.525 RESID 30 (C): H 8.447 8.447 8.052 0.395 RESID 31 (K): N 124.793 124.793 120.231 4.562 RESID 31 (K): HA 5.041 5.041 4.737 0.304 RESID 31 (K): C 175.662 175.662 174.780 0.882 RESID 31 (K): CA 55.176 55.176 54.150 1.026 RESID 31 (K): CB 35.875 35.875 36.045 -0.170 RESID 31 (K): H 9.191 9.191 8.738 0.453 RESID 32 (V): N 121.483 121.483 122.578 -1.095 RESID 32 (V): HA 3.821 3.821 3.930 -0.109 RESID 32 (V): C 175.973 175.973 174.450 1.523 RESID 32 (V): CA 64.073 64.073 59.625 4.448 RESID 32 (V): CB 32.368 32.368 33.636 -1.268 RESID 32 (V): H 8.424 8.424 8.632 -0.208 RESID 33 (L): N 128.865 128.865 129.068 -0.203 RESID 33 (L): HA 4.307 4.307 4.227 0.080 RESID 33 (L): C 175.217 175.217 176.651 -1.434 RESID 33 (L): CA 55.315 55.315 55.074 0.241 RESID 33 (L): CB 42.589 42.589 41.028 1.561 RESID 33 (L): H 8.045 8.045 8.098 -0.053 N HA C CA CB H RESID 3 (C): 0.772 0.002 -1.086 -2.286 12.771 0.114 RESID 4 (K): -1.583 0.054 -2.199 -1.145 1.351 0.311 RESID 5 (G): 2.274 ----- -1.325 -2.733 ----- -0.196 RESID 6 (F): -0.760 -1.191 1.521 -0.505 -1.727 -0.543 RESID 7 (W): 5.030 -0.831 -0.882 0.347 -1.250 0.867 RESID 8 (K): -0.230 0.151 0.743 -2.435 0.120 -0.059 RESID 9 (S): 4.190 -0.135 -0.626 2.147 -0.425 0.111 RESID 10 (C): -1.874 -0.072 -1.785 -3.325 15.924 0.162 RESID 11 (V): 5.655 -0.404 ----- 0.474 0.741 0.322 RESID 12 (P): ----- -0.460 -0.983 0.389 0.337 ----- RESID 13 (G): -0.318 ----- -0.085 0.170 ----- 0.249 RESID 14 (K): -3.041 0.205 -1.098 -1.440 -0.750 -0.024 RESID 15 (N): 3.013 0.205 0.305 0.061 0.581 0.458 RESID 16 (E): -0.163 0.189 0.730 -0.722 2.435 0.250 RESID 17 (C): 0.138 1.047 -0.449 -4.740 13.131 0.119 RESID 18 (C): 0.117 0.187 -2.762 -4.961 13.045 0.970 RESID 19 (S): -3.150 -0.026 -0.512 0.549 -0.017 -0.307 RESID 20 (G): -0.598 ----- 0.264 -0.332 ----- 0.147 RESID 21 (Y): -0.474 0.196 -0.336 -0.167 0.560 0.762 RESID 22 (A): -2.876 -0.068 1.404 0.638 1.423 0.890 RESID 23 (C): 4.434 -0.505 -0.296 -2.505 12.437 0.500 RESID 24 (S): 3.130 -0.499 1.025 0.362 -0.813 -0.532 RESID 25 (S): 1.475 -0.234 -0.568 1.516 -0.841 0.114 RESID 26 (R): -0.696 0.085 0.332 -0.361 1.121 -0.239 RESID 27 (D): -0.598 -0.032 ----- 1.244 0.328 -0.113 RESID 28 (K): -2.601 -0.066 ----- 0.158 -2.054 0.196 RESID 29 (W): ----- 0.031 2.284 2.523 1.294 ----- RESID 30 (C): 0.242 -0.145 -0.210 -2.449 10.525 0.395 RESID 31 (K): 4.562 0.304 0.882 1.026 -0.170 0.453 RESID 32 (V): -1.095 -0.109 1.523 4.448 -1.268 -0.208 RESID 33 (L): -0.203 0.080 -1.434 0.241 1.561 -0.053 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 30 Average Difference: -0.525 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 35 Average Difference: 0.060 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 29 Average Difference: 0.162 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 2.020 ppm Count: 32 Average Difference: 0.431 +/- 2.005 ppm DATA CS_STAT_INFO CB RMS: 6.028 ppm Count: 29 Average Difference: -2.765 +/- 5.451 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 30 Average Difference: -0.189 +/- 0.390 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 121.217 -0.550 RESID 2 (E): HA 4.426 4.426 4.623 -0.197 RESID 2 (E): C 175.960 175.960 176.053 -0.093 RESID 2 (E): CA 56.073 56.073 55.812 0.261 RESID 2 (E): CB 30.439 30.439 30.822 -0.383 RESID 2 (E): H 8.716 8.716 8.309 0.407 RESID 3 (C): N 119.340 119.340 119.809 -0.469 RESID 3 (C): HA 4.822 4.822 4.686 0.136 RESID 3 (C): C 173.426 173.426 174.373 -0.947 RESID 3 (C): CA 54.700 54.700 56.717 -2.017 RESID 3 (C): CB 42.616 42.616 29.784 12.832 RESID 3 (C): H 8.457 8.457 8.400 0.057 RESID 4 (K): N 121.064 121.064 122.854 -1.790 RESID 4 (K): HA 4.326 4.326 4.319 0.007 RESID 4 (K): C 174.620 174.620 176.937 -2.317 RESID 4 (K): CA 55.603 55.603 56.711 -1.108 RESID 4 (K): CB 34.310 34.310 33.086 1.224 RESID 4 (K): H 8.763 8.763 8.337 0.426 RESID 5 (G): N 109.502 109.502 107.468 2.034 RESID 5 (G): C 171.833 171.833 173.906 -2.073 RESID 5 (G): CA 42.642 42.642 45.496 -2.854 RESID 5 (G): H 7.983 7.983 8.217 -0.234 RESID 6 (F): N 117.331 117.331 118.036 -0.705 RESID 6 (F): HA 3.626 3.626 4.877 -1.251 RESID 6 (F): C 176.435 176.435 174.878 1.557 RESID 6 (F): CA 57.913 57.913 58.110 -0.197 RESID 6 (F): CB 39.083 39.083 40.849 -1.766 RESID 6 (F): H 7.581 7.581 8.234 -0.653 RESID 7 (W): N 123.869 123.869 119.027 4.842 RESID 7 (W): HA 3.588 3.588 4.426 -0.838 RESID 7 (W): C 175.204 175.204 176.095 -0.891 RESID 7 (W): CA 58.520 58.520 57.596 0.924 RESID 7 (W): CB 28.287 28.287 29.776 -1.489 RESID 7 (W): H 8.997 8.997 8.016 0.981 RESID 8 (K): N 118.614 118.614 119.361 -0.747 RESID 8 (K): HA 4.510 4.510 4.312 0.198 RESID 8 (K): C 176.595 176.595 175.994 0.601 RESID 8 (K): CA 53.984 53.984 56.809 -2.825 RESID 8 (K): CB 32.796 32.796 32.735 0.061 RESID 8 (K): H 7.719 7.719 7.753 -0.034 RESID 9 (S): N 116.747 116.747 114.766 1.981 RESID 9 (S): HA 4.808 4.808 4.943 -0.135 RESID 9 (S): C 172.976 172.976 173.378 -0.402 RESID 9 (S): CA 59.175 59.175 57.393 1.782 RESID 9 (S): CB 63.827 63.827 64.020 -0.193 RESID 9 (S): H 8.430 8.430 8.345 0.085 RESID 10 (C): N 118.508 118.508 121.407 -2.899 RESID 10 (C): HA 4.978 4.978 5.077 -0.099 RESID 10 (C): C 172.556 172.556 172.960 -0.404 RESID 10 (C): CA 53.278 53.278 56.378 -3.100 RESID 10 (C): CB 46.760 46.760 30.600 16.160 RESID 10 (C): H 8.142 8.142 8.011 0.131 RESID 11 (V): N 122.963 122.963 114.657 8.306 RESID 11 (V): HA 4.335 4.335 4.578 -0.243 RESID 11 (V): CA 59.324 59.324 58.127 1.196 RESID 11 (V): CB 32.923 32.923 33.074 -0.151 RESID 11 (V): H 8.835 8.835 7.986 0.849 RESID 12 (P): HA 3.943 3.943 4.365 -0.422 RESID 12 (P): C 176.806 176.806 177.927 -1.121 RESID 12 (P): CA 64.329 64.329 63.639 0.690 RESID 12 (P): CB 31.789 31.789 31.526 0.263 RESID 13 (G): N 111.847 111.847 113.641 -1.794 RESID 13 (G): C 174.856 174.856 175.153 -0.297 RESID 13 (G): CA 45.296 45.296 45.332 -0.036 RESID 13 (G): H 8.826 8.826 8.723 0.103 RESID 14 (K): N 117.957 117.957 121.019 -3.062 RESID 14 (K): HA 4.483 4.483 4.250 0.233 RESID 14 (K): C 175.718 175.718 176.871 -1.153 RESID 14 (K): CA 55.413 55.413 56.903 -1.490 RESID 14 (K): CB 32.853 32.853 33.439 -0.586 RESID 14 (K): H 7.590 7.590 7.497 0.093 RESID 15 (N): N 118.663 118.663 115.432 3.231 RESID 15 (N): HA 4.677 4.677 4.480 0.197 RESID 15 (N): C 175.372 175.372 175.076 0.296 RESID 15 (N): CA 53.622 53.622 53.736 -0.114 RESID 15 (N): CB 37.371 37.371 36.536 0.835 RESID 15 (N): H 8.473 8.473 8.065 0.408 RESID 16 (E): N 115.492 115.492 115.890 -0.398 RESID 16 (E): HA 4.304 4.304 4.208 0.096 RESID 16 (E): C 178.083 178.083 177.483 0.600 RESID 16 (E): CA 57.422 57.422 57.560 -0.138 RESID 16 (E): CB 32.526 32.526 29.998 2.528 RESID 16 (E): H 8.848 8.848 8.778 0.070 RESID 17 (C): N 117.244 117.244 117.731 -0.487 RESID 17 (C): HA 5.176 5.176 4.171 1.005 RESID 17 (C): C 175.716 175.716 176.074 -0.358 RESID 17 (C): CA 55.530 55.530 60.484 -4.954 RESID 17 (C): CB 40.074 40.074 27.135 12.939 RESID 17 (C): H 8.278 8.278 8.195 0.083 RESID 18 (C): N 121.456 121.456 121.115 0.341 RESID 18 (C): HA 4.566 4.566 4.454 0.112 RESID 18 (C): C 172.720 172.720 175.394 -2.674 RESID 18 (C): CA 54.336 54.336 58.899 -4.563 RESID 18 (C): CB 41.143 41.143 28.417 12.726 RESID 18 (C): H 9.308 9.308 8.485 0.823 RESID 19 (S): N 114.196 114.196 117.277 -3.081 RESID 19 (S): HA 4.273 4.273 4.286 -0.013 RESID 19 (S): C 175.114 175.114 175.762 -0.648 RESID 19 (S): CA 60.335 60.335 60.004 0.331 RESID 19 (S): CB 63.047 63.047 63.240 -0.193 RESID 19 (S): H 8.461 8.461 8.784 -0.323 RESID 20 (G): N 113.736 113.736 113.711 0.025 RESID 20 (G): C 173.468 173.468 173.120 0.348 RESID 20 (G): CA 44.582 44.582 44.906 -0.324 RESID 20 (G): H 8.836 8.836 8.627 0.209 RESID 21 (Y): N 118.820 118.820 119.099 -0.279 RESID 21 (Y): HA 5.269 5.269 5.098 0.171 RESID 21 (Y): C 174.011 174.011 174.224 -0.213 RESID 21 (Y): CA 56.055 56.055 56.138 -0.083 RESID 21 (Y): CB 41.659 41.659 41.273 0.386 RESID 21 (Y): H 8.276 8.276 7.541 0.735 RESID 22 (A): N 120.868 120.868 124.229 -3.361 RESID 22 (A): HA 4.653 4.653 4.760 -0.107 RESID 22 (A): C 176.439 176.439 175.234 1.205 RESID 22 (A): CA 50.971 50.971 50.017 0.954 RESID 22 (A): CB 23.106 23.106 22.219 0.887 RESID 22 (A): H 9.357 9.357 8.322 1.035 RESID 23 (C): N 122.679 122.679 118.270 4.409 RESID 23 (C): HA 4.565 4.565 5.205 -0.640 RESID 23 (C): C 174.530 174.530 174.926 -0.396 RESID 23 (C): CA 55.704 55.704 58.194 -2.490 RESID 23 (C): CB 41.840 41.840 29.410 12.430 RESID 23 (C): H 8.917 8.917 8.709 0.208 RESID 24 (S): N 123.845 123.845 120.568 3.277 RESID 24 (S): HA 4.455 4.455 4.953 -0.498 RESID 24 (S): C 175.964 175.964 174.952 1.012 RESID 24 (S): CA 57.449 57.449 57.051 0.398 RESID 24 (S): CB 63.616 63.616 64.297 -0.681 RESID 24 (S): H 8.057 8.057 8.622 -0.565 RESID 25 (S): N 124.964 124.964 123.324 1.640 RESID 25 (S): HA 3.977 3.977 4.231 -0.254 RESID 25 (S): C 174.925 174.925 176.143 -1.218 RESID 25 (S): CA 61.411 61.411 60.113 1.298 RESID 25 (S): CB 62.650 62.650 63.276 -0.626 RESID 25 (S): H 9.029 9.029 9.058 -0.029 RESID 26 (R): N 119.221 119.221 121.631 -2.410 RESID 26 (R): HA 4.125 4.125 4.068 0.057 RESID 26 (R): C 177.031 177.031 176.702 0.329 RESID 26 (R): CA 57.935 57.935 58.745 -0.809 RESID 26 (R): CB 31.120 31.120 30.190 0.930 RESID 26 (R): H 7.880 7.880 8.109 -0.229 RESID 27 (D): N 115.090 115.090 115.561 -0.471 RESID 27 (D): HA 4.273 4.273 4.385 -0.112 RESID 27 (D): CA 54.557 54.557 53.150 1.407 RESID 27 (D): CB 40.955 40.955 40.598 0.357 RESID 27 (D): H 7.396 7.396 7.493 -0.097 RESID 28 (K): N 114.145 114.145 116.996 -2.851 RESID 28 (K): HA 3.842 3.842 4.011 -0.169 RESID 28 (K): CA 57.486 57.486 57.465 0.021 RESID 28 (K): CB 28.066 28.066 29.929 -1.863 RESID 28 (K): H 8.096 8.096 7.968 0.128 RESID 29 (W): HA 5.397 5.397 5.436 -0.039 RESID 29 (W): C 177.187 177.187 174.922 2.265 RESID 29 (W): CA 55.704 55.704 53.060 2.644 RESID 29 (W): CB 31.279 31.279 29.801 1.478 RESID 30 (C): N 119.238 119.238 119.200 0.038 RESID 30 (C): HA 4.896 4.896 5.180 -0.284 RESID 30 (C): C 174.364 174.364 174.717 -0.353 RESID 30 (C): CA 55.586 55.586 58.181 -2.595 RESID 30 (C): CB 40.206 40.206 29.575 10.631 RESID 30 (C): H 8.447 8.447 8.210 0.237 RESID 31 (K): N 124.793 124.793 120.874 3.919 RESID 31 (K): HA 5.041 5.041 4.792 0.249 RESID 31 (K): C 175.662 175.662 174.819 0.843 RESID 31 (K): CA 55.176 55.176 53.969 1.207 RESID 31 (K): CB 35.875 35.875 35.983 -0.108 RESID 31 (K): H 9.191 9.191 8.803 0.388 RESID 32 (V): N 121.483 121.483 122.765 -1.282 RESID 32 (V): HA 3.821 3.821 3.942 -0.121 RESID 32 (V): C 175.973 175.973 174.781 1.192 RESID 32 (V): CA 64.073 64.073 59.669 4.404 RESID 32 (V): CB 32.368 32.368 33.316 -0.948 RESID 32 (V): H 8.424 8.424 8.550 -0.126 RESID 33 (L): N 128.865 128.865 129.486 -0.621 RESID 33 (L): HA 4.307 4.307 4.335 -0.028 RESID 33 (L): C 175.217 175.217 176.880 -1.663 RESID 33 (L): CA 55.315 55.315 54.723 0.592 RESID 33 (L): CB 42.589 42.589 41.088 1.501 RESID 33 (L): H 8.045 8.045 8.177 -0.132 N HA C CA CB H RESID 3 (C): -0.469 0.136 -0.947 -2.017 12.832 0.057 RESID 4 (K): -1.790 0.007 -2.317 -1.108 1.224 0.426 RESID 5 (G): 2.034 ----- -2.073 -2.854 ----- -0.234 RESID 6 (F): -0.705 -1.251 1.557 -0.197 -1.766 -0.653 RESID 7 (W): 4.842 -0.838 -0.891 0.924 -1.489 0.981 RESID 8 (K): -0.747 0.198 0.601 -2.825 0.061 -0.034 RESID 9 (S): 1.981 -0.135 -0.402 1.782 -0.193 0.085 RESID 10 (C): -2.899 -0.099 -0.404 -3.100 16.160 0.131 RESID 11 (V): 8.306 -0.243 ----- 1.196 -0.151 0.849 RESID 12 (P): ----- -0.422 -1.121 0.690 0.263 ----- RESID 13 (G): -1.794 ----- -0.297 -0.036 ----- 0.103 RESID 14 (K): -3.062 0.233 -1.153 -1.490 -0.586 0.093 RESID 15 (N): 3.231 0.197 0.296 -0.114 0.835 0.408 RESID 16 (E): -0.398 0.096 0.600 -0.138 2.528 0.070 RESID 17 (C): -0.487 1.005 -0.358 -4.954 12.939 0.083 RESID 18 (C): 0.341 0.112 -2.674 -4.563 12.726 0.823 RESID 19 (S): -3.081 -0.013 -0.648 0.331 -0.193 -0.323 RESID 20 (G): 0.025 ----- 0.348 -0.324 ----- 0.209 RESID 21 (Y): -0.279 0.171 -0.213 -0.083 0.386 0.735 RESID 22 (A): -3.361 -0.107 1.205 0.954 0.887 1.035 RESID 23 (C): 4.409 -0.640 -0.396 -2.490 12.430 0.208 RESID 24 (S): 3.277 -0.498 1.012 0.398 -0.681 -0.565 RESID 25 (S): 1.640 -0.254 -1.218 1.298 -0.626 -0.029 RESID 26 (R): -2.410 0.057 0.329 -0.809 0.930 -0.229 RESID 27 (D): -0.471 -0.112 ----- 1.407 0.357 -0.097 RESID 28 (K): -2.851 -0.169 ----- 0.021 -1.863 0.128 RESID 29 (W): ----- -0.039 2.265 2.644 1.478 ----- RESID 30 (C): 0.038 -0.284 -0.353 -2.595 10.631 0.237 RESID 31 (K): 3.919 0.249 0.843 1.207 -0.108 0.388 RESID 32 (V): -1.282 -0.121 1.192 4.404 -0.948 -0.126 RESID 33 (L): -0.621 -0.028 -1.663 0.592 1.501 -0.132 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 30 Average Difference: -0.226 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 35 Average Difference: 0.084 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 29 Average Difference: 0.240 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 2.027 ppm Count: 32 Average Difference: 0.362 +/- 2.026 ppm DATA CS_STAT_INFO CB RMS: 6.014 ppm Count: 29 Average Difference: -2.730 +/- 5.453 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 30 Average Difference: -0.168 +/- 0.416 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.188 0.479 RESID 2 (E): HA 4.426 4.426 4.813 -0.387 RESID 2 (E): C 175.960 175.960 175.870 0.090 RESID 2 (E): CA 56.073 56.073 56.051 0.022 RESID 2 (E): CB 30.439 30.439 31.035 -0.596 RESID 2 (E): H 8.716 8.716 8.638 0.078 RESID 3 (C): N 119.340 119.340 118.629 0.711 RESID 3 (C): HA 4.822 4.822 4.711 0.111 RESID 3 (C): C 173.426 173.426 174.716 -1.290 RESID 3 (C): CA 54.700 54.700 56.860 -2.160 RESID 3 (C): CB 42.616 42.616 29.393 13.223 RESID 3 (C): H 8.457 8.457 8.466 -0.009 RESID 4 (K): N 121.064 121.064 123.033 -1.969 RESID 4 (K): HA 4.326 4.326 4.257 0.069 RESID 4 (K): C 174.620 174.620 176.879 -2.259 RESID 4 (K): CA 55.603 55.603 56.866 -1.263 RESID 4 (K): CB 34.310 34.310 33.016 1.294 RESID 4 (K): H 8.763 8.763 8.400 0.363 RESID 5 (G): N 109.502 109.502 107.362 2.140 RESID 5 (G): C 171.833 171.833 173.793 -1.960 RESID 5 (G): CA 42.642 42.642 45.418 -2.776 RESID 5 (G): H 7.983 7.983 8.210 -0.227 RESID 6 (F): N 117.331 117.331 118.760 -1.429 RESID 6 (F): HA 3.626 3.626 4.980 -1.354 RESID 6 (F): C 176.435 176.435 175.294 1.141 RESID 6 (F): CA 57.913 57.913 58.202 -0.289 RESID 6 (F): CB 39.083 39.083 41.271 -2.188 RESID 6 (F): H 7.581 7.581 8.165 -0.584 RESID 7 (W): N 123.869 123.869 120.362 3.507 RESID 7 (W): HA 3.588 3.588 4.336 -0.748 RESID 7 (W): C 175.204 175.204 175.600 -0.396 RESID 7 (W): CA 58.520 58.520 57.129 1.391 RESID 7 (W): CB 28.287 28.287 30.051 -1.764 RESID 7 (W): H 8.997 8.997 8.030 0.967 RESID 8 (K): N 118.614 118.614 119.130 -0.516 RESID 8 (K): HA 4.510 4.510 4.224 0.286 RESID 8 (K): C 176.595 176.595 175.596 0.999 RESID 8 (K): CA 53.984 53.984 56.617 -2.634 RESID 8 (K): CB 32.796 32.796 32.725 0.071 RESID 8 (K): H 7.719 7.719 7.698 0.021 RESID 9 (S): N 116.747 116.747 113.646 3.101 RESID 9 (S): HA 4.808 4.808 4.882 -0.074 RESID 9 (S): C 172.976 172.976 174.064 -1.088 RESID 9 (S): CA 59.175 59.175 56.821 2.354 RESID 9 (S): CB 63.827 63.827 64.058 -0.231 RESID 9 (S): H 8.430 8.430 8.305 0.125 RESID 10 (C): N 118.508 118.508 119.991 -1.483 RESID 10 (C): HA 4.978 4.978 4.917 0.061 RESID 10 (C): C 172.556 172.556 172.768 -0.212 RESID 10 (C): CA 53.278 53.278 56.761 -3.483 RESID 10 (C): CB 46.760 46.760 31.378 15.382 RESID 10 (C): H 8.142 8.142 8.289 -0.147 RESID 11 (V): N 122.963 122.963 114.718 8.245 RESID 11 (V): HA 4.335 4.335 4.656 -0.321 RESID 11 (V): CA 59.324 59.324 57.655 1.669 RESID 11 (V): CB 32.923 32.923 32.531 0.392 RESID 11 (V): H 8.835 8.835 8.414 0.421 RESID 12 (P): HA 3.943 3.943 4.345 -0.402 RESID 12 (P): C 176.806 176.806 177.763 -0.957 RESID 12 (P): CA 64.329 64.329 63.615 0.714 RESID 12 (P): CB 31.789 31.789 31.581 0.208 RESID 13 (G): N 111.847 111.847 114.111 -2.264 RESID 13 (G): C 174.856 174.856 175.313 -0.457 RESID 13 (G): CA 45.296 45.296 45.322 -0.026 RESID 13 (G): H 8.826 8.826 8.677 0.149 RESID 14 (K): N 117.957 117.957 121.451 -3.494 RESID 14 (K): HA 4.483 4.483 4.310 0.173 RESID 14 (K): C 175.718 175.718 176.979 -1.261 RESID 14 (K): CA 55.413 55.413 56.412 -0.999 RESID 14 (K): CB 32.853 32.853 33.123 -0.270 RESID 14 (K): H 7.590 7.590 7.663 -0.073 RESID 15 (N): N 118.663 118.663 115.211 3.452 RESID 15 (N): HA 4.677 4.677 4.481 0.196 RESID 15 (N): C 175.372 175.372 175.075 0.297 RESID 15 (N): CA 53.622 53.622 53.977 -0.355 RESID 15 (N): CB 37.371 37.371 36.948 0.423 RESID 15 (N): H 8.473 8.473 8.038 0.435 RESID 16 (E): N 115.492 115.492 114.969 0.523 RESID 16 (E): HA 4.304 4.304 4.114 0.190 RESID 16 (E): C 178.083 178.083 177.396 0.687 RESID 16 (E): CA 57.422 57.422 58.089 -0.667 RESID 16 (E): CB 32.526 32.526 30.095 2.431 RESID 16 (E): H 8.848 8.848 8.630 0.218 RESID 17 (C): N 117.244 117.244 117.202 0.042 RESID 17 (C): HA 5.176 5.176 4.178 0.998 RESID 17 (C): C 175.716 175.716 176.040 -0.324 RESID 17 (C): CA 55.530 55.530 60.187 -4.657 RESID 17 (C): CB 40.074 40.074 27.304 12.770 RESID 17 (C): H 8.278 8.278 8.182 0.096 RESID 18 (C): N 121.456 121.456 121.107 0.349 RESID 18 (C): HA 4.566 4.566 4.476 0.090 RESID 18 (C): C 172.720 172.720 175.780 -3.060 RESID 18 (C): CA 54.336 54.336 58.897 -4.561 RESID 18 (C): CB 41.143 41.143 28.132 13.011 RESID 18 (C): H 9.308 9.308 8.561 0.747 RESID 19 (S): N 114.196 114.196 118.429 -4.233 RESID 19 (S): HA 4.273 4.273 4.272 0.001 RESID 19 (S): C 175.114 175.114 175.676 -0.562 RESID 19 (S): CA 60.335 60.335 60.011 0.324 RESID 19 (S): CB 63.047 63.047 63.436 -0.389 RESID 19 (S): H 8.461 8.461 8.788 -0.327 RESID 20 (G): N 113.736 113.736 113.860 -0.124 RESID 20 (G): C 173.468 173.468 174.080 -0.612 RESID 20 (G): CA 44.582 44.582 44.810 -0.228 RESID 20 (G): H 8.836 8.836 8.650 0.186 RESID 21 (Y): N 118.820 118.820 121.309 -2.489 RESID 21 (Y): HA 5.269 5.269 4.883 0.386 RESID 21 (Y): C 174.011 174.011 174.669 -0.658 RESID 21 (Y): CA 56.055 56.055 57.367 -1.312 RESID 21 (Y): CB 41.659 41.659 39.519 2.140 RESID 21 (Y): H 8.276 8.276 7.996 0.280 RESID 22 (A): N 120.868 120.868 124.392 -3.524 RESID 22 (A): HA 4.653 4.653 4.699 -0.046 RESID 22 (A): C 176.439 176.439 175.097 1.342 RESID 22 (A): CA 50.971 50.971 50.361 0.610 RESID 22 (A): CB 23.106 23.106 21.648 1.458 RESID 22 (A): H 9.357 9.357 8.336 1.021 RESID 23 (C): N 122.679 122.679 118.104 4.575 RESID 23 (C): HA 4.565 4.565 5.145 -0.580 RESID 23 (C): C 174.530 174.530 174.906 -0.376 RESID 23 (C): CA 55.704 55.704 58.197 -2.493 RESID 23 (C): CB 41.840 41.840 29.468 12.372 RESID 23 (C): H 8.917 8.917 8.426 0.491 RESID 24 (S): N 123.845 123.845 120.555 3.290 RESID 24 (S): HA 4.455 4.455 4.948 -0.493 RESID 24 (S): C 175.964 175.964 174.959 1.005 RESID 24 (S): CA 57.449 57.449 57.042 0.407 RESID 24 (S): CB 63.616 63.616 64.293 -0.677 RESID 24 (S): H 8.057 8.057 8.673 -0.616 RESID 25 (S): N 124.964 124.964 123.134 1.830 RESID 25 (S): HA 3.977 3.977 4.297 -0.320 RESID 25 (S): C 174.925 174.925 175.575 -0.650 RESID 25 (S): CA 61.411 61.411 60.013 1.398 RESID 25 (S): CB 62.650 62.650 63.237 -0.587 RESID 25 (S): H 9.029 9.029 9.086 -0.057 RESID 26 (R): N 119.221 119.221 121.297 -2.076 RESID 26 (R): HA 4.125 4.125 4.109 0.016 RESID 26 (R): C 177.031 177.031 176.728 0.303 RESID 26 (R): CA 57.935 57.935 58.404 -0.469 RESID 26 (R): CB 31.120 31.120 30.418 0.702 RESID 26 (R): H 7.880 7.880 7.962 -0.082 RESID 27 (D): N 115.090 115.090 116.598 -1.508 RESID 27 (D): HA 4.273 4.273 4.328 -0.055 RESID 27 (D): CA 54.557 54.557 53.240 1.317 RESID 27 (D): CB 40.955 40.955 40.926 0.029 RESID 27 (D): H 7.396 7.396 7.445 -0.049 RESID 28 (K): N 114.145 114.145 117.039 -2.894 RESID 28 (K): HA 3.842 3.842 3.965 -0.123 RESID 28 (K): CA 57.486 57.486 57.375 0.111 RESID 28 (K): CB 28.066 28.066 29.880 -1.813 RESID 28 (K): H 8.096 8.096 7.911 0.185 RESID 29 (W): HA 5.397 5.397 5.263 0.134 RESID 29 (W): C 177.187 177.187 174.900 2.287 RESID 29 (W): CA 55.704 55.704 52.987 2.717 RESID 29 (W): CB 31.279 31.279 29.618 1.661 RESID 30 (C): N 119.238 119.238 119.129 0.109 RESID 30 (C): HA 4.896 4.896 5.184 -0.288 RESID 30 (C): C 174.364 174.364 174.630 -0.266 RESID 30 (C): CA 55.586 55.586 58.247 -2.661 RESID 30 (C): CB 40.206 40.206 29.624 10.582 RESID 30 (C): H 8.447 8.447 8.127 0.320 RESID 31 (K): N 124.793 124.793 120.082 4.711 RESID 31 (K): HA 5.041 5.041 4.943 0.098 RESID 31 (K): C 175.662 175.662 174.687 0.975 RESID 31 (K): CA 55.176 55.176 54.460 0.716 RESID 31 (K): CB 35.875 35.875 36.120 -0.245 RESID 31 (K): H 9.191 9.191 8.786 0.405 RESID 32 (V): N 121.483 121.483 121.907 -0.424 RESID 32 (V): HA 3.821 3.821 4.010 -0.189 RESID 32 (V): C 175.973 175.973 174.413 1.560 RESID 32 (V): CA 64.073 64.073 59.746 4.327 RESID 32 (V): CB 32.368 32.368 33.953 -1.585 RESID 32 (V): H 8.424 8.424 8.578 -0.154 RESID 33 (L): N 128.865 128.865 129.672 -0.807 RESID 33 (L): HA 4.307 4.307 4.272 0.035 RESID 33 (L): C 175.217 175.217 176.801 -1.584 RESID 33 (L): CA 55.315 55.315 55.614 -0.299 RESID 33 (L): CB 42.589 42.589 41.662 0.927 RESID 33 (L): H 8.045 8.045 8.338 -0.293 N HA C CA CB H RESID 3 (C): 0.711 0.111 -1.290 -2.160 13.223 -0.009 RESID 4 (K): -1.969 0.069 -2.259 -1.263 1.294 0.363 RESID 5 (G): 2.140 ----- -1.960 -2.776 ----- -0.227 RESID 6 (F): -1.429 -1.354 1.141 -0.289 -2.188 -0.584 RESID 7 (W): 3.507 -0.748 -0.396 1.391 -1.764 0.967 RESID 8 (K): -0.516 0.286 0.999 -2.634 0.071 0.021 RESID 9 (S): 3.101 -0.074 -1.088 2.354 -0.231 0.125 RESID 10 (C): -1.483 0.061 -0.212 -3.483 15.382 -0.147 RESID 11 (V): 8.245 -0.321 ----- 1.669 0.392 0.421 RESID 12 (P): ----- -0.402 -0.957 0.714 0.208 ----- RESID 13 (G): -2.264 ----- -0.457 -0.026 ----- 0.149 RESID 14 (K): -3.494 0.173 -1.261 -0.999 -0.270 -0.073 RESID 15 (N): 3.452 0.196 0.297 -0.355 0.423 0.435 RESID 16 (E): 0.523 0.190 0.687 -0.667 2.431 0.218 RESID 17 (C): 0.042 0.998 -0.324 -4.657 12.770 0.096 RESID 18 (C): 0.349 0.090 -3.060 -4.561 13.011 0.747 RESID 19 (S): -4.233 0.001 -0.562 0.324 -0.389 -0.327 RESID 20 (G): -0.124 ----- -0.612 -0.228 ----- 0.186 RESID 21 (Y): -2.489 0.386 -0.658 -1.312 2.140 0.280 RESID 22 (A): -3.524 -0.046 1.342 0.610 1.458 1.021 RESID 23 (C): 4.575 -0.580 -0.376 -2.493 12.372 0.491 RESID 24 (S): 3.290 -0.493 1.005 0.407 -0.677 -0.616 RESID 25 (S): 1.830 -0.320 -0.650 1.398 -0.587 -0.057 RESID 26 (R): -2.076 0.016 0.303 -0.469 0.702 -0.082 RESID 27 (D): -1.508 -0.055 ----- 1.317 0.029 -0.049 RESID 28 (K): -2.894 -0.123 ----- 0.111 -1.813 0.185 RESID 29 (W): ----- 0.134 2.287 2.717 1.661 ----- RESID 30 (C): 0.109 -0.288 -0.266 -2.661 10.582 0.320 RESID 31 (K): 4.711 0.098 0.975 0.716 -0.245 0.405 RESID 32 (V): -0.424 -0.189 1.560 4.327 -1.585 -0.154 RESID 33 (L): -0.807 0.035 -1.584 -0.299 0.927 -0.293 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 30 Average Difference: -0.261 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 35 Average Difference: 0.071 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 29 Average Difference: 0.251 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.049 ppm Count: 32 Average Difference: 0.414 +/- 2.038 ppm DATA CS_STAT_INFO CB RMS: 5.997 ppm Count: 29 Average Difference: -2.715 +/- 5.442 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 30 Average Difference: -0.130 +/- 0.386 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 123.377 -2.710 RESID 2 (E): HA 4.426 4.426 4.813 -0.387 RESID 2 (E): C 175.960 175.960 175.983 -0.023 RESID 2 (E): CA 56.073 56.073 56.043 0.030 RESID 2 (E): CB 30.439 30.439 31.311 -0.872 RESID 2 (E): H 8.716 8.716 8.536 0.180 RESID 3 (C): N 119.340 119.340 120.605 -1.265 RESID 3 (C): HA 4.822 4.822 4.659 0.163 RESID 3 (C): C 173.426 173.426 175.221 -1.795 RESID 3 (C): CA 54.700 54.700 56.901 -2.201 RESID 3 (C): CB 42.616 42.616 28.746 13.870 RESID 3 (C): H 8.457 8.457 8.440 0.017 RESID 4 (K): N 121.064 121.064 123.282 -2.218 RESID 4 (K): HA 4.326 4.326 4.194 0.132 RESID 4 (K): C 174.620 174.620 177.281 -2.661 RESID 4 (K): CA 55.603 55.603 56.745 -1.142 RESID 4 (K): CB 34.310 34.310 32.977 1.333 RESID 4 (K): H 8.763 8.763 8.335 0.428 RESID 5 (G): N 109.502 109.502 107.319 2.183 RESID 5 (G): C 171.833 171.833 173.833 -2.000 RESID 5 (G): CA 42.642 42.642 45.431 -2.789 RESID 5 (G): H 7.983 7.983 8.217 -0.234 RESID 6 (F): N 117.331 117.331 118.948 -1.617 RESID 6 (F): HA 3.626 3.626 4.930 -1.304 RESID 6 (F): C 176.435 176.435 175.099 1.336 RESID 6 (F): CA 57.913 57.913 57.874 0.039 RESID 6 (F): CB 39.083 39.083 41.132 -2.049 RESID 6 (F): H 7.581 7.581 8.291 -0.710 RESID 7 (W): N 123.869 123.869 121.130 2.739 RESID 7 (W): HA 3.588 3.588 4.377 -0.789 RESID 7 (W): C 175.204 175.204 175.961 -0.757 RESID 7 (W): CA 58.520 58.520 57.043 1.477 RESID 7 (W): CB 28.287 28.287 29.842 -1.555 RESID 7 (W): H 8.997 8.997 8.078 0.919 RESID 8 (K): N 118.614 118.614 120.709 -2.095 RESID 8 (K): HA 4.510 4.510 4.370 0.140 RESID 8 (K): C 176.595 176.595 176.169 0.426 RESID 8 (K): CA 53.984 53.984 56.294 -2.310 RESID 8 (K): CB 32.796 32.796 32.817 -0.021 RESID 8 (K): H 7.719 7.719 7.717 0.002 RESID 9 (S): N 116.747 116.747 114.786 1.961 RESID 9 (S): HA 4.808 4.808 4.893 -0.085 RESID 9 (S): C 172.976 172.976 173.674 -0.698 RESID 9 (S): CA 59.175 59.175 56.755 2.420 RESID 9 (S): CB 63.827 63.827 63.639 0.188 RESID 9 (S): H 8.430 8.430 8.230 0.200 RESID 10 (C): N 118.508 118.508 120.335 -1.827 RESID 10 (C): HA 4.978 4.978 4.877 0.101 RESID 10 (C): C 172.556 172.556 173.153 -0.597 RESID 10 (C): CA 53.278 53.278 56.243 -2.965 RESID 10 (C): CB 46.760 46.760 31.231 15.529 RESID 10 (C): H 8.142 8.142 7.966 0.176 RESID 11 (V): N 122.963 122.963 114.429 8.534 RESID 11 (V): HA 4.335 4.335 4.601 -0.266 RESID 11 (V): CA 59.324 59.324 58.316 1.008 RESID 11 (V): CB 32.923 32.923 33.160 -0.236 RESID 11 (V): H 8.835 8.835 8.283 0.552 RESID 12 (P): HA 3.943 3.943 4.374 -0.431 RESID 12 (P): C 176.806 176.806 177.601 -0.795 RESID 12 (P): CA 64.329 64.329 63.794 0.535 RESID 12 (P): CB 31.789 31.789 31.000 0.789 RESID 13 (G): N 111.847 111.847 114.319 -2.472 RESID 13 (G): C 174.856 174.856 175.181 -0.325 RESID 13 (G): CA 45.296 45.296 45.167 0.129 RESID 13 (G): H 8.826 8.826 8.605 0.221 RESID 14 (K): N 117.957 117.957 120.729 -2.772 RESID 14 (K): HA 4.483 4.483 4.317 0.166 RESID 14 (K): C 175.718 175.718 176.693 -0.975 RESID 14 (K): CA 55.413 55.413 56.844 -1.431 RESID 14 (K): CB 32.853 32.853 33.450 -0.597 RESID 14 (K): H 7.590 7.590 7.625 -0.035 RESID 15 (N): N 118.663 118.663 115.735 2.928 RESID 15 (N): HA 4.677 4.677 4.461 0.216 RESID 15 (N): C 175.372 175.372 175.093 0.279 RESID 15 (N): CA 53.622 53.622 53.978 -0.356 RESID 15 (N): CB 37.371 37.371 36.559 0.812 RESID 15 (N): H 8.473 8.473 8.105 0.368 RESID 16 (E): N 115.492 115.492 115.712 -0.220 RESID 16 (E): HA 4.304 4.304 4.160 0.144 RESID 16 (E): C 178.083 178.083 177.521 0.562 RESID 16 (E): CA 57.422 57.422 58.093 -0.671 RESID 16 (E): CB 32.526 32.526 30.104 2.422 RESID 16 (E): H 8.848 8.848 8.641 0.207 RESID 17 (C): N 117.244 117.244 117.198 0.046 RESID 17 (C): HA 5.176 5.176 4.189 0.987 RESID 17 (C): C 175.716 175.716 176.048 -0.332 RESID 17 (C): CA 55.530 55.530 60.309 -4.779 RESID 17 (C): CB 40.074 40.074 27.366 12.708 RESID 17 (C): H 8.278 8.278 8.168 0.110 RESID 18 (C): N 121.456 121.456 121.443 0.013 RESID 18 (C): HA 4.566 4.566 4.518 0.048 RESID 18 (C): C 172.720 172.720 175.833 -3.113 RESID 18 (C): CA 54.336 54.336 58.745 -4.409 RESID 18 (C): CB 41.143 41.143 28.153 12.990 RESID 18 (C): H 9.308 9.308 8.690 0.618 RESID 19 (S): N 114.196 114.196 118.372 -4.176 RESID 19 (S): HA 4.273 4.273 4.266 0.006 RESID 19 (S): C 175.114 175.114 175.705 -0.591 RESID 19 (S): CA 60.335 60.335 60.030 0.305 RESID 19 (S): CB 63.047 63.047 63.520 -0.473 RESID 19 (S): H 8.461 8.461 8.781 -0.320 RESID 20 (G): N 113.736 113.736 113.658 0.078 RESID 20 (G): C 173.468 173.468 174.069 -0.601 RESID 20 (G): CA 44.582 44.582 44.857 -0.275 RESID 20 (G): H 8.836 8.836 8.628 0.208 RESID 21 (Y): N 118.820 118.820 121.210 -2.390 RESID 21 (Y): HA 5.269 5.269 4.905 0.364 RESID 21 (Y): C 174.011 174.011 174.643 -0.632 RESID 21 (Y): CA 56.055 56.055 57.245 -1.190 RESID 21 (Y): CB 41.659 41.659 39.616 2.043 RESID 21 (Y): H 8.276 8.276 7.984 0.292 RESID 22 (A): N 120.868 120.868 124.708 -3.840 RESID 22 (A): HA 4.653 4.653 4.753 -0.100 RESID 22 (A): C 176.439 176.439 175.279 1.160 RESID 22 (A): CA 50.971 50.971 49.996 0.975 RESID 22 (A): CB 23.106 23.106 22.200 0.907 RESID 22 (A): H 9.357 9.357 8.237 1.120 RESID 23 (C): N 122.679 122.679 118.227 4.452 RESID 23 (C): HA 4.565 4.565 5.214 -0.649 RESID 23 (C): C 174.530 174.530 174.907 -0.377 RESID 23 (C): CA 55.704 55.704 58.196 -2.492 RESID 23 (C): CB 41.840 41.840 29.484 12.356 RESID 23 (C): H 8.917 8.917 8.733 0.184 RESID 24 (S): N 123.845 123.845 120.554 3.291 RESID 24 (S): HA 4.455 4.455 4.951 -0.496 RESID 24 (S): C 175.964 175.964 174.931 1.033 RESID 24 (S): CA 57.449 57.449 57.026 0.423 RESID 24 (S): CB 63.616 63.616 64.308 -0.692 RESID 24 (S): H 8.057 8.057 8.646 -0.589 RESID 25 (S): N 124.964 124.964 123.167 1.797 RESID 25 (S): HA 3.977 3.977 4.297 -0.320 RESID 25 (S): C 174.925 174.925 175.565 -0.640 RESID 25 (S): CA 61.411 61.411 60.043 1.368 RESID 25 (S): CB 62.650 62.650 63.235 -0.585 RESID 25 (S): H 9.029 9.029 9.086 -0.057 RESID 26 (R): N 119.221 119.221 121.108 -1.887 RESID 26 (R): HA 4.125 4.125 4.106 0.019 RESID 26 (R): C 177.031 177.031 176.777 0.254 RESID 26 (R): CA 57.935 57.935 58.344 -0.409 RESID 26 (R): CB 31.120 31.120 30.434 0.686 RESID 26 (R): H 7.880 7.880 7.941 -0.061 RESID 27 (D): N 115.090 115.090 116.465 -1.375 RESID 27 (D): HA 4.273 4.273 4.337 -0.064 RESID 27 (D): CA 54.557 54.557 53.093 1.464 RESID 27 (D): CB 40.955 40.955 40.880 0.075 RESID 27 (D): H 7.396 7.396 7.455 -0.059 RESID 28 (K): N 114.145 114.145 116.955 -2.810 RESID 28 (K): HA 3.842 3.842 3.965 -0.123 RESID 28 (K): CA 57.486 57.486 57.406 0.080 RESID 28 (K): CB 28.066 28.066 29.881 -1.815 RESID 28 (K): H 8.096 8.096 7.923 0.173 RESID 29 (W): HA 5.397 5.397 5.356 0.041 RESID 29 (W): C 177.187 177.187 174.951 2.236 RESID 29 (W): CA 55.704 55.704 52.976 2.728 RESID 29 (W): CB 31.279 31.279 29.674 1.605 RESID 30 (C): N 119.238 119.238 119.144 0.094 RESID 30 (C): HA 4.896 4.896 5.196 -0.300 RESID 30 (C): C 174.364 174.364 174.685 -0.321 RESID 30 (C): CA 55.586 55.586 58.246 -2.660 RESID 30 (C): CB 40.206 40.206 29.684 10.522 RESID 30 (C): H 8.447 8.447 8.169 0.278 RESID 31 (K): N 124.793 124.793 120.341 4.452 RESID 31 (K): HA 5.041 5.041 4.933 0.108 RESID 31 (K): C 175.662 175.662 174.712 0.950 RESID 31 (K): CA 55.176 55.176 54.417 0.759 RESID 31 (K): CB 35.875 35.875 35.972 -0.097 RESID 31 (K): H 9.191 9.191 8.786 0.405 RESID 32 (V): N 121.483 121.483 122.541 -1.058 RESID 32 (V): HA 3.821 3.821 3.967 -0.146 RESID 32 (V): C 175.973 175.973 174.557 1.416 RESID 32 (V): CA 64.073 64.073 59.393 4.680 RESID 32 (V): CB 32.368 32.368 33.337 -0.969 RESID 32 (V): H 8.424 8.424 8.531 -0.107 RESID 33 (L): N 128.865 128.865 128.956 -0.091 RESID 33 (L): HA 4.307 4.307 4.289 0.018 RESID 33 (L): C 175.217 175.217 177.281 -2.064 RESID 33 (L): CA 55.315 55.315 54.908 0.407 RESID 33 (L): CB 42.589 42.589 42.203 0.386 RESID 33 (L): H 8.045 8.045 8.400 -0.355 N HA C CA CB H RESID 3 (C): -1.265 0.163 -1.795 -2.201 13.870 0.017 RESID 4 (K): -2.218 0.132 -2.661 -1.142 1.333 0.428 RESID 5 (G): 2.183 ----- -2.000 -2.789 ----- -0.234 RESID 6 (F): -1.617 -1.304 1.336 0.039 -2.049 -0.710 RESID 7 (W): 2.739 -0.789 -0.757 1.477 -1.555 0.919 RESID 8 (K): -2.095 0.140 0.426 -2.310 -0.021 0.002 RESID 9 (S): 1.961 -0.085 -0.698 2.420 0.188 0.200 RESID 10 (C): -1.827 0.101 -0.597 -2.965 15.529 0.176 RESID 11 (V): 8.534 -0.266 ----- 1.008 -0.236 0.552 RESID 12 (P): ----- -0.431 -0.795 0.535 0.789 ----- RESID 13 (G): -2.472 ----- -0.325 0.129 ----- 0.221 RESID 14 (K): -2.772 0.166 -0.975 -1.431 -0.597 -0.035 RESID 15 (N): 2.928 0.216 0.279 -0.356 0.812 0.368 RESID 16 (E): -0.220 0.144 0.562 -0.671 2.422 0.207 RESID 17 (C): 0.046 0.987 -0.332 -4.779 12.708 0.110 RESID 18 (C): 0.013 0.048 -3.113 -4.409 12.990 0.618 RESID 19 (S): -4.176 0.006 -0.591 0.305 -0.473 -0.320 RESID 20 (G): 0.078 ----- -0.601 -0.275 ----- 0.208 RESID 21 (Y): -2.390 0.364 -0.632 -1.190 2.043 0.292 RESID 22 (A): -3.840 -0.100 1.160 0.975 0.907 1.120 RESID 23 (C): 4.452 -0.649 -0.377 -2.492 12.356 0.184 RESID 24 (S): 3.291 -0.496 1.033 0.423 -0.692 -0.589 RESID 25 (S): 1.797 -0.320 -0.640 1.368 -0.585 -0.057 RESID 26 (R): -1.887 0.019 0.254 -0.409 0.686 -0.061 RESID 27 (D): -1.375 -0.064 ----- 1.464 0.075 -0.059 RESID 28 (K): -2.810 -0.123 ----- 0.080 -1.815 0.173 RESID 29 (W): ----- 0.041 2.236 2.728 1.605 ----- RESID 30 (C): 0.094 -0.300 -0.321 -2.660 10.522 0.278 RESID 31 (K): 4.452 0.108 0.950 0.759 -0.097 0.405 RESID 32 (V): -1.058 -0.146 1.416 4.680 -0.969 -0.107 RESID 33 (L): -0.091 0.018 -2.064 0.407 0.386 -0.355 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 30 Average Difference: 0.075 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 35 Average Difference: 0.084 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 29 Average Difference: 0.333 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 2.035 ppm Count: 32 Average Difference: 0.352 +/- 2.037 ppm DATA CS_STAT_INFO CB RMS: 6.038 ppm Count: 29 Average Difference: -2.733 +/- 5.480 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 30 Average Difference: -0.138 +/- 0.387 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 121.165 -0.498 RESID 2 (E): HA 4.426 4.426 4.597 -0.171 RESID 2 (E): C 175.960 175.960 176.291 -0.331 RESID 2 (E): CA 56.073 56.073 55.389 0.684 RESID 2 (E): CB 30.439 30.439 30.447 -0.008 RESID 2 (E): H 8.716 8.716 8.520 0.196 RESID 3 (C): N 119.340 119.340 120.176 -0.836 RESID 3 (C): HA 4.822 4.822 4.478 0.344 RESID 3 (C): C 173.426 173.426 175.494 -2.068 RESID 3 (C): CA 54.700 54.700 57.627 -2.927 RESID 3 (C): CB 42.616 42.616 28.410 14.207 RESID 3 (C): H 8.457 8.457 8.408 0.049 RESID 4 (K): N 121.064 121.064 124.213 -3.149 RESID 4 (K): HA 4.326 4.326 4.203 0.123 RESID 4 (K): C 174.620 174.620 177.556 -2.936 RESID 4 (K): CA 55.603 55.603 56.813 -1.210 RESID 4 (K): CB 34.310 34.310 33.050 1.260 RESID 4 (K): H 8.763 8.763 8.278 0.485 RESID 5 (G): N 109.502 109.502 107.468 2.034 RESID 5 (G): C 171.833 171.833 173.896 -2.063 RESID 5 (G): CA 42.642 42.642 45.433 -2.791 RESID 5 (G): H 7.983 7.983 8.240 -0.257 RESID 6 (F): N 117.331 117.331 118.861 -1.530 RESID 6 (F): HA 3.626 3.626 4.940 -1.314 RESID 6 (F): C 176.435 176.435 175.015 1.420 RESID 6 (F): CA 57.913 57.913 57.848 0.065 RESID 6 (F): CB 39.083 39.083 41.166 -2.083 RESID 6 (F): H 7.581 7.581 8.266 -0.685 RESID 7 (W): N 123.869 123.869 121.118 2.751 RESID 7 (W): HA 3.588 3.588 4.400 -0.812 RESID 7 (W): C 175.204 175.204 175.960 -0.756 RESID 7 (W): CA 58.520 58.520 56.973 1.547 RESID 7 (W): CB 28.287 28.287 29.863 -1.576 RESID 7 (W): H 8.997 8.997 8.060 0.937 RESID 8 (K): N 118.614 118.614 120.568 -1.954 RESID 8 (K): HA 4.510 4.510 4.344 0.166 RESID 8 (K): C 176.595 176.595 175.988 0.607 RESID 8 (K): CA 53.984 53.984 56.279 -2.295 RESID 8 (K): CB 32.796 32.796 32.910 -0.114 RESID 8 (K): H 7.719 7.719 7.710 0.009 RESID 9 (S): N 116.747 116.747 113.979 2.768 RESID 9 (S): HA 4.808 4.808 4.843 -0.035 RESID 9 (S): C 172.976 172.976 173.641 -0.665 RESID 9 (S): CA 59.175 59.175 56.937 2.238 RESID 9 (S): CB 63.827 63.827 63.454 0.373 RESID 9 (S): H 8.430 8.430 8.208 0.222 RESID 10 (C): N 118.508 118.508 121.390 -2.882 RESID 10 (C): HA 4.978 4.978 5.076 -0.098 RESID 10 (C): C 172.556 172.556 173.080 -0.524 RESID 10 (C): CA 53.278 53.278 56.720 -3.442 RESID 10 (C): CB 46.760 46.760 30.917 15.843 RESID 10 (C): H 8.142 8.142 7.810 0.332 RESID 11 (V): N 122.963 122.963 114.775 8.188 RESID 11 (V): HA 4.335 4.335 4.559 -0.224 RESID 11 (V): CA 59.324 59.324 58.123 1.201 RESID 11 (V): CB 32.923 32.923 33.107 -0.184 RESID 11 (V): H 8.835 8.835 7.953 0.882 RESID 12 (P): HA 3.943 3.943 4.473 -0.530 RESID 12 (P): C 176.806 176.806 177.894 -1.088 RESID 12 (P): CA 64.329 64.329 63.897 0.432 RESID 12 (P): CB 31.789 31.789 31.732 0.057 RESID 13 (G): N 111.847 111.847 111.402 0.445 RESID 13 (G): C 174.856 174.856 174.979 -0.123 RESID 13 (G): CA 45.296 45.296 45.169 0.127 RESID 13 (G): H 8.826 8.826 8.626 0.200 RESID 14 (K): N 117.957 117.957 120.648 -2.691 RESID 14 (K): HA 4.483 4.483 4.227 0.256 RESID 14 (K): C 175.718 175.718 176.855 -1.137 RESID 14 (K): CA 55.413 55.413 56.545 -1.132 RESID 14 (K): CB 32.853 32.853 33.440 -0.587 RESID 14 (K): H 7.590 7.590 7.488 0.102 RESID 15 (N): N 118.663 118.663 116.918 1.745 RESID 15 (N): HA 4.677 4.677 4.474 0.203 RESID 15 (N): C 175.372 175.372 175.368 0.004 RESID 15 (N): CA 53.622 53.622 53.746 -0.124 RESID 15 (N): CB 37.371 37.371 37.419 -0.048 RESID 15 (N): H 8.473 8.473 8.044 0.429 RESID 16 (E): N 115.492 115.492 115.243 0.249 RESID 16 (E): HA 4.304 4.304 4.202 0.102 RESID 16 (E): C 178.083 178.083 177.394 0.689 RESID 16 (E): CA 57.422 57.422 57.801 -0.379 RESID 16 (E): CB 32.526 32.526 29.996 2.530 RESID 16 (E): H 8.848 8.848 8.718 0.130 RESID 17 (C): N 117.244 117.244 117.629 -0.385 RESID 17 (C): HA 5.176 5.176 4.170 1.006 RESID 17 (C): C 175.716 175.716 175.984 -0.268 RESID 17 (C): CA 55.530 55.530 60.513 -4.983 RESID 17 (C): CB 40.074 40.074 27.263 12.811 RESID 17 (C): H 8.278 8.278 8.229 0.049 RESID 18 (C): N 121.456 121.456 122.707 -1.251 RESID 18 (C): HA 4.566 4.566 4.419 0.147 RESID 18 (C): C 172.720 172.720 175.978 -3.258 RESID 18 (C): CA 54.336 54.336 59.022 -4.686 RESID 18 (C): CB 41.143 41.143 27.570 13.573 RESID 18 (C): H 9.308 9.308 8.590 0.718 RESID 19 (S): N 114.196 114.196 117.355 -3.159 RESID 19 (S): HA 4.273 4.273 4.287 -0.014 RESID 19 (S): C 175.114 175.114 175.770 -0.656 RESID 19 (S): CA 60.335 60.335 60.341 -0.006 RESID 19 (S): CB 63.047 63.047 63.459 -0.412 RESID 19 (S): H 8.461 8.461 8.595 -0.134 RESID 20 (G): N 113.736 113.736 113.663 0.073 RESID 20 (G): C 173.468 173.468 174.089 -0.621 RESID 20 (G): CA 44.582 44.582 44.817 -0.235 RESID 20 (G): H 8.836 8.836 8.663 0.173 RESID 21 (Y): N 118.820 118.820 121.358 -2.538 RESID 21 (Y): HA 5.269 5.269 4.886 0.383 RESID 21 (Y): C 174.011 174.011 174.638 -0.627 RESID 21 (Y): CA 56.055 56.055 57.334 -1.279 RESID 21 (Y): CB 41.659 41.659 39.522 2.137 RESID 21 (Y): H 8.276 8.276 8.017 0.259 RESID 22 (A): N 120.868 120.868 123.902 -3.034 RESID 22 (A): HA 4.653 4.653 4.738 -0.085 RESID 22 (A): C 176.439 176.439 175.511 0.928 RESID 22 (A): CA 50.971 50.971 50.378 0.593 RESID 22 (A): CB 23.106 23.106 21.634 1.472 RESID 22 (A): H 9.357 9.357 8.279 1.078 RESID 23 (C): N 122.679 122.679 118.117 4.562 RESID 23 (C): HA 4.565 4.565 5.133 -0.568 RESID 23 (C): C 174.530 174.530 174.904 -0.374 RESID 23 (C): CA 55.704 55.704 58.175 -2.471 RESID 23 (C): CB 41.840 41.840 29.468 12.372 RESID 23 (C): H 8.917 8.917 8.429 0.488 RESID 24 (S): N 123.845 123.845 121.032 2.813 RESID 24 (S): HA 4.455 4.455 4.843 -0.388 RESID 24 (S): C 175.964 175.964 174.466 1.498 RESID 24 (S): CA 57.449 57.449 57.435 0.014 RESID 24 (S): CB 63.616 63.616 64.455 -0.839 RESID 24 (S): H 8.057 8.057 8.648 -0.591 RESID 25 (S): N 124.964 124.964 123.486 1.478 RESID 25 (S): HA 3.977 3.977 4.319 -0.342 RESID 25 (S): C 174.925 174.925 175.838 -0.913 RESID 25 (S): CA 61.411 61.411 59.966 1.445 RESID 25 (S): CB 62.650 62.650 62.971 -0.321 RESID 25 (S): H 9.029 9.029 9.076 -0.047 RESID 26 (R): N 119.221 119.221 120.298 -1.077 RESID 26 (R): HA 4.125 4.125 4.136 -0.011 RESID 26 (R): C 177.031 177.031 176.844 0.187 RESID 26 (R): CA 57.935 57.935 58.179 -0.244 RESID 26 (R): CB 31.120 31.120 30.525 0.595 RESID 26 (R): H 7.880 7.880 7.969 -0.089 RESID 27 (D): N 115.090 115.090 116.199 -1.109 RESID 27 (D): HA 4.273 4.273 4.362 -0.089 RESID 27 (D): CA 54.557 54.557 52.988 1.569 RESID 27 (D): CB 40.955 40.955 40.536 0.419 RESID 27 (D): H 7.396 7.396 7.462 -0.066 RESID 28 (K): N 114.145 114.145 116.778 -2.633 RESID 28 (K): HA 3.842 3.842 3.990 -0.148 RESID 28 (K): CA 57.486 57.486 57.385 0.101 RESID 28 (K): CB 28.066 28.066 29.656 -1.590 RESID 28 (K): H 8.096 8.096 7.918 0.178 RESID 29 (W): HA 5.397 5.397 5.313 0.084 RESID 29 (W): C 177.187 177.187 174.918 2.269 RESID 29 (W): CA 55.704 55.704 52.962 2.742 RESID 29 (W): CB 31.279 31.279 29.622 1.657 RESID 30 (C): N 119.238 119.238 119.138 0.100 RESID 30 (C): HA 4.896 4.896 5.178 -0.282 RESID 30 (C): C 174.364 174.364 174.698 -0.334 RESID 30 (C): CA 55.586 55.586 58.311 -2.725 RESID 30 (C): CB 40.206 40.206 29.591 10.615 RESID 30 (C): H 8.447 8.447 8.169 0.278 RESID 31 (K): N 124.793 124.793 120.270 4.523 RESID 31 (K): HA 5.041 5.041 4.924 0.117 RESID 31 (K): C 175.662 175.662 174.854 0.808 RESID 31 (K): CA 55.176 55.176 54.541 0.635 RESID 31 (K): CB 35.875 35.875 36.003 -0.128 RESID 31 (K): H 9.191 9.191 8.758 0.433 RESID 32 (V): N 121.483 121.483 121.500 -0.017 RESID 32 (V): HA 3.821 3.821 3.916 -0.095 RESID 32 (V): C 175.973 175.973 174.568 1.405 RESID 32 (V): CA 64.073 64.073 60.550 3.523 RESID 32 (V): CB 32.368 32.368 33.691 -1.323 RESID 32 (V): H 8.424 8.424 8.538 -0.114 RESID 33 (L): N 128.865 128.865 128.521 0.344 RESID 33 (L): HA 4.307 4.307 4.347 -0.040 RESID 33 (L): C 175.217 175.217 177.515 -2.298 RESID 33 (L): CA 55.315 55.315 55.110 0.205 RESID 33 (L): CB 42.589 42.589 41.958 0.631 RESID 33 (L): H 8.045 8.045 8.221 -0.176 N HA C CA CB H RESID 3 (C): -0.836 0.344 -2.068 -2.927 14.207 0.049 RESID 4 (K): -3.149 0.123 -2.936 -1.210 1.260 0.485 RESID 5 (G): 2.034 ----- -2.063 -2.791 ----- -0.257 RESID 6 (F): -1.530 -1.314 1.420 0.065 -2.083 -0.685 RESID 7 (W): 2.751 -0.812 -0.756 1.547 -1.576 0.937 RESID 8 (K): -1.954 0.166 0.607 -2.295 -0.114 0.009 RESID 9 (S): 2.768 -0.035 -0.665 2.238 0.373 0.222 RESID 10 (C): -2.882 -0.098 -0.524 -3.442 15.843 0.332 RESID 11 (V): 8.188 -0.224 ----- 1.201 -0.184 0.882 RESID 12 (P): ----- -0.530 -1.088 0.432 0.057 ----- RESID 13 (G): 0.445 ----- -0.123 0.127 ----- 0.200 RESID 14 (K): -2.691 0.256 -1.137 -1.132 -0.587 0.102 RESID 15 (N): 1.745 0.203 0.004 -0.124 -0.048 0.429 RESID 16 (E): 0.249 0.102 0.689 -0.379 2.530 0.130 RESID 17 (C): -0.385 1.006 -0.268 -4.983 12.811 0.049 RESID 18 (C): -1.251 0.147 -3.258 -4.686 13.573 0.718 RESID 19 (S): -3.159 -0.014 -0.656 -0.006 -0.412 -0.134 RESID 20 (G): 0.073 ----- -0.621 -0.235 ----- 0.173 RESID 21 (Y): -2.538 0.383 -0.627 -1.279 2.137 0.259 RESID 22 (A): -3.034 -0.085 0.928 0.593 1.472 1.078 RESID 23 (C): 4.562 -0.568 -0.374 -2.471 12.372 0.488 RESID 24 (S): 2.813 -0.388 1.498 0.014 -0.839 -0.591 RESID 25 (S): 1.478 -0.342 -0.913 1.445 -0.321 -0.047 RESID 26 (R): -1.077 -0.011 0.187 -0.244 0.595 -0.089 RESID 27 (D): -1.109 -0.089 ----- 1.569 0.419 -0.066 RESID 28 (K): -2.633 -0.148 ----- 0.101 -1.590 0.178 RESID 29 (W): ----- 0.084 2.269 2.742 1.657 ----- RESID 30 (C): 0.100 -0.282 -0.334 -2.725 10.615 0.278 RESID 31 (K): 4.523 0.117 0.808 0.635 -0.128 0.433 RESID 32 (V): -0.017 -0.095 1.405 3.523 -1.323 -0.114 RESID 33 (L): 0.344 -0.040 -2.298 0.205 0.631 -0.176 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 30 Average Difference: -0.111 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 35 Average Difference: 0.067 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 29 Average Difference: 0.387 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 2.041 ppm Count: 32 Average Difference: 0.432 +/- 2.026 ppm DATA CS_STAT_INFO CB RMS: 6.153 ppm Count: 29 Average Difference: -2.805 +/- 5.574 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 30 Average Difference: -0.182 +/- 0.399 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.532 0.135 RESID 2 (E): HA 4.426 4.426 4.529 -0.103 RESID 2 (E): C 175.960 175.960 176.187 -0.227 RESID 2 (E): CA 56.073 56.073 55.981 0.092 RESID 2 (E): CB 30.439 30.439 30.888 -0.449 RESID 2 (E): H 8.716 8.716 8.289 0.427 RESID 3 (C): N 119.340 119.340 118.281 1.059 RESID 3 (C): HA 4.822 4.822 4.589 0.233 RESID 3 (C): C 173.426 173.426 175.315 -1.889 RESID 3 (C): CA 54.700 54.700 56.591 -1.891 RESID 3 (C): CB 42.616 42.616 28.984 13.632 RESID 3 (C): H 8.457 8.457 8.510 -0.053 RESID 4 (K): N 121.064 121.064 122.897 -1.833 RESID 4 (K): HA 4.326 4.326 4.222 0.104 RESID 4 (K): C 174.620 174.620 177.303 -2.683 RESID 4 (K): CA 55.603 55.603 56.669 -1.066 RESID 4 (K): CB 34.310 34.310 33.072 1.238 RESID 4 (K): H 8.763 8.763 8.117 0.646 RESID 5 (G): N 109.502 109.502 107.316 2.186 RESID 5 (G): C 171.833 171.833 173.899 -2.066 RESID 5 (G): CA 42.642 42.642 45.424 -2.782 RESID 5 (G): H 7.983 7.983 8.194 -0.211 RESID 6 (F): N 117.331 117.331 119.060 -1.729 RESID 6 (F): HA 3.626 3.626 4.923 -1.297 RESID 6 (F): C 176.435 176.435 175.102 1.333 RESID 6 (F): CA 57.913 57.913 57.871 0.042 RESID 6 (F): CB 39.083 39.083 41.069 -1.986 RESID 6 (F): H 7.581 7.581 8.300 -0.719 RESID 7 (W): N 123.869 123.869 121.080 2.789 RESID 7 (W): HA 3.588 3.588 4.336 -0.748 RESID 7 (W): C 175.204 175.204 175.950 -0.746 RESID 7 (W): CA 58.520 58.520 57.082 1.438 RESID 7 (W): CB 28.287 28.287 29.791 -1.504 RESID 7 (W): H 8.997 8.997 8.068 0.929 RESID 8 (K): N 118.614 118.614 120.424 -1.810 RESID 8 (K): HA 4.510 4.510 4.368 0.142 RESID 8 (K): C 176.595 176.595 175.944 0.651 RESID 8 (K): CA 53.984 53.984 56.215 -2.231 RESID 8 (K): CB 32.796 32.796 32.940 -0.144 RESID 8 (K): H 7.719 7.719 7.703 0.016 RESID 9 (S): N 116.747 116.747 114.120 2.627 RESID 9 (S): HA 4.808 4.808 4.877 -0.069 RESID 9 (S): C 172.976 172.976 173.660 -0.684 RESID 9 (S): CA 59.175 59.175 56.846 2.329 RESID 9 (S): CB 63.827 63.827 63.747 0.080 RESID 9 (S): H 8.430 8.430 8.228 0.202 RESID 10 (C): N 118.508 118.508 120.871 -2.363 RESID 10 (C): HA 4.978 4.978 5.045 -0.067 RESID 10 (C): C 172.556 172.556 172.994 -0.438 RESID 10 (C): CA 53.278 53.278 56.633 -3.355 RESID 10 (C): CB 46.760 46.760 30.921 15.839 RESID 10 (C): H 8.142 8.142 8.056 0.086 RESID 11 (V): N 122.963 122.963 114.946 8.017 RESID 11 (V): HA 4.335 4.335 4.566 -0.231 RESID 11 (V): CA 59.324 59.324 58.562 0.763 RESID 11 (V): CB 32.923 32.923 33.388 -0.465 RESID 11 (V): H 8.835 8.835 8.071 0.764 RESID 12 (P): HA 3.943 3.943 4.438 -0.495 RESID 12 (P): C 176.806 176.806 177.625 -0.819 RESID 12 (P): CA 64.329 64.329 64.124 0.205 RESID 12 (P): CB 31.789 31.789 31.249 0.540 RESID 13 (G): N 111.847 111.847 112.971 -1.124 RESID 13 (G): C 174.856 174.856 175.058 -0.202 RESID 13 (G): CA 45.296 45.296 45.048 0.248 RESID 13 (G): H 8.826 8.826 8.593 0.233 RESID 14 (K): N 117.957 117.957 120.792 -2.835 RESID 14 (K): HA 4.483 4.483 4.233 0.250 RESID 14 (K): C 175.718 175.718 176.877 -1.159 RESID 14 (K): CA 55.413 55.413 56.638 -1.225 RESID 14 (K): CB 32.853 32.853 33.395 -0.542 RESID 14 (K): H 7.590 7.590 7.513 0.077 RESID 15 (N): N 118.663 118.663 116.548 2.115 RESID 15 (N): HA 4.677 4.677 4.486 0.191 RESID 15 (N): C 175.372 175.372 175.261 0.111 RESID 15 (N): CA 53.622 53.622 53.724 -0.102 RESID 15 (N): CB 37.371 37.371 37.311 0.060 RESID 15 (N): H 8.473 8.473 8.056 0.417 RESID 16 (E): N 115.492 115.492 114.592 0.900 RESID 16 (E): HA 4.304 4.304 4.165 0.139 RESID 16 (E): C 178.083 178.083 177.408 0.675 RESID 16 (E): CA 57.422 57.422 57.703 -0.281 RESID 16 (E): CB 32.526 32.526 29.688 2.838 RESID 16 (E): H 8.848 8.848 8.712 0.136 RESID 17 (C): N 117.244 117.244 117.182 0.062 RESID 17 (C): HA 5.176 5.176 4.174 1.002 RESID 17 (C): C 175.716 175.716 176.080 -0.364 RESID 17 (C): CA 55.530 55.530 60.625 -5.095 RESID 17 (C): CB 40.074 40.074 27.388 12.686 RESID 17 (C): H 8.278 8.278 8.188 0.090 RESID 18 (C): N 121.456 121.456 120.659 0.797 RESID 18 (C): HA 4.566 4.566 4.501 0.065 RESID 18 (C): C 172.720 172.720 175.399 -2.679 RESID 18 (C): CA 54.336 54.336 58.761 -4.425 RESID 18 (C): CB 41.143 41.143 28.643 12.500 RESID 18 (C): H 9.308 9.308 8.610 0.698 RESID 19 (S): N 114.196 114.196 117.249 -3.053 RESID 19 (S): HA 4.273 4.273 4.299 -0.026 RESID 19 (S): C 175.114 175.114 175.752 -0.638 RESID 19 (S): CA 60.335 60.335 60.034 0.301 RESID 19 (S): CB 63.047 63.047 63.212 -0.165 RESID 19 (S): H 8.461 8.461 8.792 -0.331 RESID 20 (G): N 113.736 113.736 113.765 -0.029 RESID 20 (G): C 173.468 173.468 173.170 0.298 RESID 20 (G): CA 44.582 44.582 44.943 -0.361 RESID 20 (G): H 8.836 8.836 8.636 0.200 RESID 21 (Y): N 118.820 118.820 119.123 -0.303 RESID 21 (Y): HA 5.269 5.269 5.081 0.188 RESID 21 (Y): C 174.011 174.011 174.213 -0.202 RESID 21 (Y): CA 56.055 56.055 56.198 -0.143 RESID 21 (Y): CB 41.659 41.659 41.300 0.359 RESID 21 (Y): H 8.276 8.276 7.559 0.717 RESID 22 (A): N 120.868 120.868 123.527 -2.659 RESID 22 (A): HA 4.653 4.653 4.746 -0.093 RESID 22 (A): C 176.439 176.439 175.265 1.174 RESID 22 (A): CA 50.971 50.971 50.541 0.430 RESID 22 (A): CB 23.106 23.106 21.645 1.461 RESID 22 (A): H 9.357 9.357 8.378 0.979 RESID 23 (C): N 122.679 122.679 118.075 4.604 RESID 23 (C): HA 4.565 4.565 5.107 -0.542 RESID 23 (C): C 174.530 174.530 174.828 -0.298 RESID 23 (C): CA 55.704 55.704 58.216 -2.512 RESID 23 (C): CB 41.840 41.840 29.389 12.451 RESID 23 (C): H 8.917 8.917 8.414 0.503 RESID 24 (S): N 123.845 123.845 120.641 3.204 RESID 24 (S): HA 4.455 4.455 4.878 -0.423 RESID 24 (S): C 175.964 175.964 174.585 1.379 RESID 24 (S): CA 57.449 57.449 57.139 0.310 RESID 24 (S): CB 63.616 63.616 64.507 -0.891 RESID 24 (S): H 8.057 8.057 8.727 -0.670 RESID 25 (S): N 124.964 124.964 123.531 1.433 RESID 25 (S): HA 3.977 3.977 4.191 -0.214 RESID 25 (S): C 174.925 174.925 175.597 -0.672 RESID 25 (S): CA 61.411 61.411 59.740 1.671 RESID 25 (S): CB 62.650 62.650 63.276 -0.625 RESID 25 (S): H 9.029 9.029 8.961 0.068 RESID 26 (R): N 119.221 119.221 120.032 -0.811 RESID 26 (R): HA 4.125 4.125 4.030 0.095 RESID 26 (R): C 177.031 177.031 176.825 0.206 RESID 26 (R): CA 57.935 57.935 58.203 -0.268 RESID 26 (R): CB 31.120 31.120 30.200 0.920 RESID 26 (R): H 7.880 7.880 8.196 -0.316 RESID 27 (D): N 115.090 115.090 114.790 0.300 RESID 27 (D): HA 4.273 4.273 4.328 -0.055 RESID 27 (D): CA 54.557 54.557 53.014 1.543 RESID 27 (D): CB 40.955 40.955 40.787 0.168 RESID 27 (D): H 7.396 7.396 7.527 -0.131 RESID 28 (K): N 114.145 114.145 116.987 -2.842 RESID 28 (K): HA 3.842 3.842 3.961 -0.119 RESID 28 (K): CA 57.486 57.486 57.356 0.130 RESID 28 (K): CB 28.066 28.066 30.002 -1.935 RESID 28 (K): H 8.096 8.096 7.875 0.221 RESID 29 (W): HA 5.397 5.397 5.245 0.151 RESID 29 (W): C 177.187 177.187 174.876 2.311 RESID 29 (W): CA 55.704 55.704 53.209 2.495 RESID 29 (W): CB 31.279 31.279 29.910 1.369 RESID 30 (C): N 119.238 119.238 118.990 0.248 RESID 30 (C): HA 4.896 4.896 5.177 -0.281 RESID 30 (C): C 174.364 174.364 174.695 -0.331 RESID 30 (C): CA 55.586 55.586 58.243 -2.657 RESID 30 (C): CB 40.206 40.206 29.641 10.565 RESID 30 (C): H 8.447 8.447 8.091 0.356 RESID 31 (K): N 124.793 124.793 119.733 5.060 RESID 31 (K): HA 5.041 5.041 4.915 0.126 RESID 31 (K): C 175.662 175.662 174.742 0.920 RESID 31 (K): CA 55.176 55.176 54.671 0.505 RESID 31 (K): CB 35.875 35.875 36.022 -0.147 RESID 31 (K): H 9.191 9.191 8.737 0.454 RESID 32 (V): N 121.483 121.483 121.862 -0.379 RESID 32 (V): HA 3.821 3.821 3.917 -0.096 RESID 32 (V): C 175.973 175.973 174.619 1.354 RESID 32 (V): CA 64.073 64.073 60.162 3.911 RESID 32 (V): CB 32.368 32.368 33.972 -1.604 RESID 32 (V): H 8.424 8.424 8.511 -0.087 RESID 33 (L): N 128.865 128.865 129.340 -0.475 RESID 33 (L): HA 4.307 4.307 4.298 0.009 RESID 33 (L): C 175.217 175.217 176.833 -1.616 RESID 33 (L): CA 55.315 55.315 55.525 -0.210 RESID 33 (L): CB 42.589 42.589 41.885 0.704 RESID 33 (L): H 8.045 8.045 8.206 -0.161 N HA C CA CB H RESID 3 (C): 1.059 0.233 -1.889 -1.891 13.632 -0.053 RESID 4 (K): -1.833 0.104 -2.683 -1.066 1.238 0.646 RESID 5 (G): 2.186 ----- -2.066 -2.782 ----- -0.211 RESID 6 (F): -1.729 -1.297 1.333 0.042 -1.986 -0.719 RESID 7 (W): 2.789 -0.748 -0.746 1.438 -1.504 0.929 RESID 8 (K): -1.810 0.142 0.651 -2.231 -0.144 0.016 RESID 9 (S): 2.627 -0.069 -0.684 2.329 0.080 0.202 RESID 10 (C): -2.363 -0.067 -0.438 -3.355 15.839 0.086 RESID 11 (V): 8.017 -0.231 ----- 0.763 -0.465 0.764 RESID 12 (P): ----- -0.495 -0.819 0.205 0.540 ----- RESID 13 (G): -1.124 ----- -0.202 0.248 ----- 0.233 RESID 14 (K): -2.835 0.250 -1.159 -1.225 -0.542 0.077 RESID 15 (N): 2.115 0.191 0.111 -0.102 0.060 0.417 RESID 16 (E): 0.900 0.139 0.675 -0.281 2.838 0.136 RESID 17 (C): 0.062 1.002 -0.364 -5.095 12.686 0.090 RESID 18 (C): 0.797 0.065 -2.679 -4.425 12.500 0.698 RESID 19 (S): -3.053 -0.026 -0.638 0.301 -0.165 -0.331 RESID 20 (G): -0.029 ----- 0.298 -0.361 ----- 0.200 RESID 21 (Y): -0.303 0.188 -0.202 -0.143 0.359 0.717 RESID 22 (A): -2.659 -0.093 1.174 0.430 1.461 0.979 RESID 23 (C): 4.604 -0.542 -0.298 -2.512 12.451 0.503 RESID 24 (S): 3.204 -0.423 1.379 0.310 -0.891 -0.670 RESID 25 (S): 1.433 -0.214 -0.672 1.671 -0.625 0.068 RESID 26 (R): -0.811 0.095 0.206 -0.268 0.920 -0.316 RESID 27 (D): 0.300 -0.055 ----- 1.543 0.168 -0.131 RESID 28 (K): -2.842 -0.119 ----- 0.130 -1.935 0.221 RESID 29 (W): ----- 0.151 2.311 2.495 1.369 ----- RESID 30 (C): 0.248 -0.281 -0.331 -2.657 10.565 0.356 RESID 31 (K): 5.060 0.126 0.920 0.505 -0.147 0.454 RESID 32 (V): -0.379 -0.096 1.354 3.911 -1.604 -0.087 RESID 33 (L): -0.475 0.009 -1.616 -0.210 0.704 -0.161 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 30 Average Difference: -0.443 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 35 Average Difference: 0.069 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 29 Average Difference: 0.252 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.976 ppm Count: 32 Average Difference: 0.381 +/- 1.970 ppm DATA CS_STAT_INFO CB RMS: 6.019 ppm Count: 29 Average Difference: -2.654 +/- 5.498 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 30 Average Difference: -0.185 +/- 0.425 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 119.394 1.273 RESID 2 (E): HA 4.426 4.426 4.733 -0.307 RESID 2 (E): C 175.960 175.960 175.751 0.209 RESID 2 (E): CA 56.073 56.073 55.846 0.228 RESID 2 (E): CB 30.439 30.439 31.245 -0.806 RESID 2 (E): H 8.716 8.716 8.565 0.151 RESID 3 (C): N 119.340 119.340 118.539 0.801 RESID 3 (C): HA 4.822 4.822 4.747 0.075 RESID 3 (C): C 173.426 173.426 175.197 -1.771 RESID 3 (C): CA 54.700 54.700 56.906 -2.206 RESID 3 (C): CB 42.616 42.616 29.079 13.537 RESID 3 (C): H 8.457 8.457 8.510 -0.053 RESID 4 (K): N 121.064 121.064 122.247 -1.183 RESID 4 (K): HA 4.326 4.326 4.138 0.188 RESID 4 (K): C 174.620 174.620 177.118 -2.498 RESID 4 (K): CA 55.603 55.603 56.805 -1.202 RESID 4 (K): CB 34.310 34.310 32.980 1.331 RESID 4 (K): H 8.763 8.763 8.282 0.481 RESID 5 (G): N 109.502 109.502 107.197 2.305 RESID 5 (G): C 171.833 171.833 173.238 -1.405 RESID 5 (G): CA 42.642 42.642 45.077 -2.435 RESID 5 (G): H 7.983 7.983 8.042 -0.059 RESID 6 (F): N 117.331 117.331 118.835 -1.504 RESID 6 (F): HA 3.626 3.626 4.946 -1.320 RESID 6 (F): C 176.435 176.435 175.136 1.299 RESID 6 (F): CA 57.913 57.913 58.099 -0.186 RESID 6 (F): CB 39.083 39.083 41.294 -2.211 RESID 6 (F): H 7.581 7.581 8.142 -0.561 RESID 7 (W): N 123.869 123.869 117.570 6.299 RESID 7 (W): HA 3.588 3.588 4.537 -0.949 RESID 7 (W): C 175.204 175.204 175.536 -0.332 RESID 7 (W): CA 58.520 58.520 56.105 2.415 RESID 7 (W): CB 28.287 28.287 28.761 -0.474 RESID 7 (W): H 8.997 8.997 7.970 1.027 RESID 8 (K): N 118.614 118.614 121.491 -2.877 RESID 8 (K): HA 4.510 4.510 3.727 0.783 RESID 8 (K): C 176.595 176.595 175.999 0.596 RESID 8 (K): CA 53.984 53.984 55.779 -1.795 RESID 8 (K): CB 32.796 32.796 32.633 0.163 RESID 8 (K): H 7.719 7.719 7.445 0.274 RESID 9 (S): N 116.747 116.747 112.221 4.526 RESID 9 (S): HA 4.808 4.808 4.883 -0.075 RESID 9 (S): C 172.976 172.976 174.145 -1.169 RESID 9 (S): CA 59.175 59.175 57.120 2.055 RESID 9 (S): CB 63.827 63.827 63.548 0.279 RESID 9 (S): H 8.430 8.430 8.098 0.332 RESID 10 (C): N 118.508 118.508 121.231 -2.723 RESID 10 (C): HA 4.978 4.978 4.896 0.082 RESID 10 (C): C 172.556 172.556 173.569 -1.013 RESID 10 (C): CA 53.278 53.278 57.043 -3.765 RESID 10 (C): CB 46.760 46.760 31.286 15.474 RESID 10 (C): H 8.142 8.142 8.006 0.136 RESID 11 (V): N 122.963 122.963 116.183 6.780 RESID 11 (V): HA 4.335 4.335 4.546 -0.211 RESID 11 (V): CA 59.324 59.324 58.378 0.946 RESID 11 (V): CB 32.923 32.923 32.601 0.322 RESID 11 (V): H 8.835 8.835 8.130 0.705 RESID 12 (P): HA 3.943 3.943 4.329 -0.386 RESID 12 (P): C 176.806 176.806 177.767 -0.961 RESID 12 (P): CA 64.329 64.329 63.749 0.580 RESID 12 (P): CB 31.789 31.789 31.226 0.563 RESID 13 (G): N 111.847 111.847 113.918 -2.071 RESID 13 (G): C 174.856 174.856 175.151 -0.295 RESID 13 (G): CA 45.296 45.296 45.301 -0.005 RESID 13 (G): H 8.826 8.826 8.695 0.131 RESID 14 (K): N 117.957 117.957 120.946 -2.989 RESID 14 (K): HA 4.483 4.483 4.325 0.158 RESID 14 (K): C 175.718 175.718 176.737 -1.019 RESID 14 (K): CA 55.413 55.413 56.820 -1.407 RESID 14 (K): CB 32.853 32.853 33.571 -0.718 RESID 14 (K): H 7.590 7.590 7.606 -0.016 RESID 15 (N): N 118.663 118.663 115.741 2.922 RESID 15 (N): HA 4.677 4.677 4.475 0.202 RESID 15 (N): C 175.372 175.372 175.165 0.207 RESID 15 (N): CA 53.622 53.622 53.858 -0.236 RESID 15 (N): CB 37.371 37.371 36.531 0.840 RESID 15 (N): H 8.473 8.473 8.039 0.434 RESID 16 (E): N 115.492 115.492 115.752 -0.260 RESID 16 (E): HA 4.304 4.304 4.125 0.179 RESID 16 (E): C 178.083 178.083 177.457 0.626 RESID 16 (E): CA 57.422 57.422 58.256 -0.834 RESID 16 (E): CB 32.526 32.526 30.113 2.413 RESID 16 (E): H 8.848 8.848 8.687 0.161 RESID 17 (C): N 117.244 117.244 117.278 -0.034 RESID 17 (C): HA 5.176 5.176 4.114 1.062 RESID 17 (C): C 175.716 175.716 175.992 -0.276 RESID 17 (C): CA 55.530 55.530 60.254 -4.724 RESID 17 (C): CB 40.074 40.074 27.127 12.947 RESID 17 (C): H 8.278 8.278 8.168 0.110 RESID 18 (C): N 121.456 121.456 123.079 -1.623 RESID 18 (C): HA 4.566 4.566 4.372 0.194 RESID 18 (C): C 172.720 172.720 175.978 -3.258 RESID 18 (C): CA 54.336 54.336 59.122 -4.786 RESID 18 (C): CB 41.143 41.143 27.487 13.656 RESID 18 (C): H 9.308 9.308 8.519 0.789 RESID 19 (S): N 114.196 114.196 117.368 -3.172 RESID 19 (S): HA 4.273 4.273 4.273 -0.000 RESID 19 (S): C 175.114 175.114 175.794 -0.680 RESID 19 (S): CA 60.335 60.335 60.379 -0.044 RESID 19 (S): CB 63.047 63.047 63.472 -0.425 RESID 19 (S): H 8.461 8.461 8.586 -0.125 RESID 20 (G): N 113.736 113.736 113.491 0.245 RESID 20 (G): C 173.468 173.468 174.127 -0.659 RESID 20 (G): CA 44.582 44.582 44.829 -0.247 RESID 20 (G): H 8.836 8.836 8.674 0.162 RESID 21 (Y): N 118.820 118.820 121.212 -2.392 RESID 21 (Y): HA 5.269 5.269 4.850 0.419 RESID 21 (Y): C 174.011 174.011 174.676 -0.665 RESID 21 (Y): CA 56.055 56.055 57.384 -1.329 RESID 21 (Y): CB 41.659 41.659 39.520 2.139 RESID 21 (Y): H 8.276 8.276 8.004 0.272 RESID 22 (A): N 120.868 120.868 124.336 -3.468 RESID 22 (A): HA 4.653 4.653 4.641 0.012 RESID 22 (A): C 176.439 176.439 175.026 1.413 RESID 22 (A): CA 50.971 50.971 50.789 0.182 RESID 22 (A): CB 23.106 23.106 22.121 0.985 RESID 22 (A): H 9.357 9.357 8.357 1.000 RESID 23 (C): N 122.679 122.679 117.969 4.710 RESID 23 (C): HA 4.565 4.565 5.153 -0.588 RESID 23 (C): C 174.530 174.530 174.852 -0.322 RESID 23 (C): CA 55.704 55.704 58.329 -2.625 RESID 23 (C): CB 41.840 41.840 29.491 12.349 RESID 23 (C): H 8.917 8.917 8.785 0.132 RESID 24 (S): N 123.845 123.845 120.656 3.189 RESID 24 (S): HA 4.455 4.455 4.974 -0.519 RESID 24 (S): C 175.964 175.964 174.908 1.056 RESID 24 (S): CA 57.449 57.449 57.047 0.402 RESID 24 (S): CB 63.616 63.616 64.504 -0.888 RESID 24 (S): H 8.057 8.057 8.650 -0.593 RESID 25 (S): N 124.964 124.964 123.739 1.225 RESID 25 (S): HA 3.977 3.977 4.234 -0.257 RESID 25 (S): C 174.925 174.925 175.495 -0.570 RESID 25 (S): CA 61.411 61.411 59.830 1.581 RESID 25 (S): CB 62.650 62.650 63.500 -0.850 RESID 25 (S): H 9.029 9.029 9.008 0.021 RESID 26 (R): N 119.221 119.221 119.963 -0.742 RESID 26 (R): HA 4.125 4.125 4.056 0.069 RESID 26 (R): C 177.031 177.031 176.544 0.487 RESID 26 (R): CA 57.935 57.935 58.416 -0.481 RESID 26 (R): CB 31.120 31.120 30.177 0.943 RESID 26 (R): H 7.880 7.880 8.200 -0.320 RESID 27 (D): N 115.090 115.090 114.866 0.224 RESID 27 (D): HA 4.273 4.273 4.321 -0.048 RESID 27 (D): CA 54.557 54.557 53.377 1.180 RESID 27 (D): CB 40.955 40.955 41.056 -0.101 RESID 27 (D): H 7.396 7.396 7.497 -0.101 RESID 28 (K): N 114.145 114.145 117.065 -2.920 RESID 28 (K): HA 3.842 3.842 3.920 -0.078 RESID 28 (K): CA 57.486 57.486 57.302 0.184 RESID 28 (K): CB 28.066 28.066 30.060 -1.994 RESID 28 (K): H 8.096 8.096 7.927 0.169 RESID 29 (W): HA 5.397 5.397 5.465 -0.068 RESID 29 (W): C 177.187 177.187 175.063 2.124 RESID 29 (W): CA 55.704 55.704 53.213 2.491 RESID 29 (W): CB 31.279 31.279 30.052 1.228 RESID 30 (C): N 119.238 119.238 119.067 0.171 RESID 30 (C): HA 4.896 4.896 5.209 -0.313 RESID 30 (C): C 174.364 174.364 174.830 -0.466 RESID 30 (C): CA 55.586 55.586 58.177 -2.591 RESID 30 (C): CB 40.206 40.206 29.779 10.427 RESID 30 (C): H 8.447 8.447 8.224 0.223 RESID 31 (K): N 124.793 124.793 120.584 4.209 RESID 31 (K): HA 5.041 5.041 4.937 0.104 RESID 31 (K): C 175.662 175.662 174.839 0.823 RESID 31 (K): CA 55.176 55.176 54.226 0.950 RESID 31 (K): CB 35.875 35.875 36.029 -0.154 RESID 31 (K): H 9.191 9.191 8.822 0.369 RESID 32 (V): N 121.483 121.483 122.132 -0.649 RESID 32 (V): HA 3.821 3.821 3.873 -0.052 RESID 32 (V): C 175.973 175.973 174.418 1.555 RESID 32 (V): CA 64.073 64.073 59.809 4.264 RESID 32 (V): CB 32.368 32.368 33.629 -1.261 RESID 32 (V): H 8.424 8.424 8.596 -0.172 RESID 33 (L): N 128.865 128.865 129.616 -0.751 RESID 33 (L): HA 4.307 4.307 4.280 0.027 RESID 33 (L): C 175.217 175.217 177.055 -1.838 RESID 33 (L): CA 55.315 55.315 54.708 0.607 RESID 33 (L): CB 42.589 42.589 40.833 1.756 RESID 33 (L): H 8.045 8.045 8.390 -0.345 N HA C CA CB H RESID 3 (C): 0.801 0.075 -1.771 -2.206 13.537 -0.053 RESID 4 (K): -1.183 0.188 -2.498 -1.202 1.331 0.481 RESID 5 (G): 2.305 ----- -1.405 -2.435 ----- -0.059 RESID 6 (F): -1.504 -1.320 1.299 -0.186 -2.211 -0.561 RESID 7 (W): 6.299 -0.949 -0.332 2.415 -0.474 1.027 RESID 8 (K): -2.877 0.783 0.596 -1.795 0.163 0.274 RESID 9 (S): 4.526 -0.075 -1.169 2.055 0.279 0.332 RESID 10 (C): -2.723 0.082 -1.013 -3.765 15.474 0.136 RESID 11 (V): 6.780 -0.211 ----- 0.946 0.322 0.705 RESID 12 (P): ----- -0.386 -0.961 0.580 0.563 ----- RESID 13 (G): -2.071 ----- -0.295 -0.005 ----- 0.131 RESID 14 (K): -2.989 0.158 -1.019 -1.407 -0.718 -0.016 RESID 15 (N): 2.922 0.202 0.207 -0.236 0.840 0.434 RESID 16 (E): -0.260 0.179 0.626 -0.834 2.413 0.161 RESID 17 (C): -0.034 1.062 -0.276 -4.724 12.947 0.110 RESID 18 (C): -1.623 0.194 -3.258 -4.786 13.656 0.789 RESID 19 (S): -3.172 -0.000 -0.680 -0.044 -0.425 -0.125 RESID 20 (G): 0.245 ----- -0.659 -0.247 ----- 0.162 RESID 21 (Y): -2.392 0.419 -0.665 -1.329 2.139 0.272 RESID 22 (A): -3.468 0.012 1.413 0.182 0.985 1.000 RESID 23 (C): 4.710 -0.588 -0.322 -2.625 12.349 0.132 RESID 24 (S): 3.189 -0.519 1.056 0.402 -0.888 -0.593 RESID 25 (S): 1.225 -0.257 -0.570 1.581 -0.850 0.021 RESID 26 (R): -0.742 0.069 0.487 -0.481 0.943 -0.320 RESID 27 (D): 0.224 -0.048 ----- 1.180 -0.101 -0.101 RESID 28 (K): -2.920 -0.078 ----- 0.184 -1.994 0.169 RESID 29 (W): ----- -0.068 2.124 2.491 1.228 ----- RESID 30 (C): 0.171 -0.313 -0.466 -2.591 10.427 0.223 RESID 31 (K): 4.209 0.104 0.823 0.950 -0.154 0.369 RESID 32 (V): -0.649 -0.052 1.555 4.264 -1.261 -0.172 RESID 33 (L): -0.751 0.027 -1.838 0.607 1.756 -0.345 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 30 Average Difference: -0.317 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 35 Average Difference: 0.039 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 29 Average Difference: 0.304 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 2.049 ppm Count: 32 Average Difference: 0.401 +/- 2.042 ppm DATA CS_STAT_INFO CB RMS: 6.078 ppm Count: 29 Average Difference: -2.809 +/- 5.486 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 30 Average Difference: -0.158 +/- 0.390 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 120.014 0.653 RESID 2 (E): HA 4.426 4.426 4.498 -0.072 RESID 2 (E): C 175.960 175.960 175.978 -0.018 RESID 2 (E): CA 56.073 56.073 56.367 -0.294 RESID 2 (E): CB 30.439 30.439 30.573 -0.134 RESID 2 (E): H 8.716 8.716 8.696 0.020 RESID 3 (C): N 119.340 119.340 117.405 1.935 RESID 3 (C): HA 4.822 4.822 4.704 0.118 RESID 3 (C): C 173.426 173.426 174.432 -1.006 RESID 3 (C): CA 54.700 54.700 56.556 -1.856 RESID 3 (C): CB 42.616 42.616 30.145 12.472 RESID 3 (C): H 8.457 8.457 8.441 0.016 RESID 4 (K): N 121.064 121.064 122.852 -1.788 RESID 4 (K): HA 4.326 4.326 4.211 0.115 RESID 4 (K): C 174.620 174.620 177.075 -2.455 RESID 4 (K): CA 55.603 55.603 56.743 -1.140 RESID 4 (K): CB 34.310 34.310 32.995 1.315 RESID 4 (K): H 8.763 8.763 8.382 0.381 RESID 5 (G): N 109.502 109.502 107.421 2.081 RESID 5 (G): C 171.833 171.833 173.558 -1.725 RESID 5 (G): CA 42.642 42.642 45.217 -2.575 RESID 5 (G): H 7.983 7.983 8.111 -0.128 RESID 6 (F): N 117.331 117.331 119.366 -2.035 RESID 6 (F): HA 3.626 3.626 4.839 -1.213 RESID 6 (F): C 176.435 176.435 174.759 1.676 RESID 6 (F): CA 57.913 57.913 57.990 -0.077 RESID 6 (F): CB 39.083 39.083 40.721 -1.638 RESID 6 (F): H 7.581 7.581 7.620 -0.039 RESID 7 (W): N 123.869 123.869 117.303 6.566 RESID 7 (W): HA 3.588 3.588 4.514 -0.926 RESID 7 (W): C 175.204 175.204 175.676 -0.472 RESID 7 (W): CA 58.520 58.520 55.243 3.277 RESID 7 (W): CB 28.287 28.287 28.587 -0.300 RESID 7 (W): H 8.997 8.997 7.143 1.854 RESID 8 (K): N 118.614 118.614 121.635 -3.021 RESID 8 (K): HA 4.510 4.510 4.446 0.065 RESID 8 (K): C 176.595 176.595 176.183 0.412 RESID 8 (K): CA 53.984 53.984 56.203 -2.219 RESID 8 (K): CB 32.796 32.796 32.970 -0.174 RESID 8 (K): H 7.719 7.719 7.429 0.290 RESID 9 (S): N 116.747 116.747 114.166 2.581 RESID 9 (S): HA 4.808 4.808 4.969 -0.161 RESID 9 (S): C 172.976 172.976 173.308 -0.332 RESID 9 (S): CA 59.175 59.175 57.373 1.802 RESID 9 (S): CB 63.827 63.827 63.961 -0.134 RESID 9 (S): H 8.430 8.430 8.352 0.078 RESID 10 (C): N 118.508 118.508 121.117 -2.609 RESID 10 (C): HA 4.978 4.978 5.012 -0.034 RESID 10 (C): C 172.556 172.556 173.228 -0.672 RESID 10 (C): CA 53.278 53.278 56.800 -3.522 RESID 10 (C): CB 46.760 46.760 30.558 16.201 RESID 10 (C): H 8.142 8.142 8.216 -0.074 RESID 11 (V): N 122.963 122.963 116.479 6.484 RESID 11 (V): HA 4.335 4.335 4.564 -0.229 RESID 11 (V): CA 59.324 59.324 58.611 0.713 RESID 11 (V): CB 32.923 32.923 33.052 -0.129 RESID 11 (V): H 8.835 8.835 8.189 0.646 RESID 12 (P): HA 3.943 3.943 4.341 -0.398 RESID 12 (P): C 176.806 176.806 177.836 -1.030 RESID 12 (P): CA 64.329 64.329 63.714 0.615 RESID 12 (P): CB 31.789 31.789 31.481 0.308 RESID 13 (G): N 111.847 111.847 114.173 -2.326 RESID 13 (G): C 174.856 174.856 175.104 -0.248 RESID 13 (G): CA 45.296 45.296 45.213 0.083 RESID 13 (G): H 8.826 8.826 8.664 0.162 RESID 14 (K): N 117.957 117.957 120.814 -2.857 RESID 14 (K): HA 4.483 4.483 4.232 0.251 RESID 14 (K): C 175.718 175.718 176.978 -1.260 RESID 14 (K): CA 55.413 55.413 56.840 -1.427 RESID 14 (K): CB 32.853 32.853 33.381 -0.528 RESID 14 (K): H 7.590 7.590 7.467 0.123 RESID 15 (N): N 118.663 118.663 115.990 2.673 RESID 15 (N): HA 4.677 4.677 4.484 0.193 RESID 15 (N): C 175.372 175.372 175.175 0.197 RESID 15 (N): CA 53.622 53.622 53.730 -0.108 RESID 15 (N): CB 37.371 37.371 36.952 0.419 RESID 15 (N): H 8.473 8.473 8.040 0.433 RESID 16 (E): N 115.492 115.492 115.621 -0.129 RESID 16 (E): HA 4.304 4.304 4.139 0.165 RESID 16 (E): C 178.083 178.083 177.439 0.644 RESID 16 (E): CA 57.422 57.422 58.188 -0.766 RESID 16 (E): CB 32.526 32.526 30.144 2.382 RESID 16 (E): H 8.848 8.848 8.744 0.104 RESID 17 (C): N 117.244 117.244 117.409 -0.165 RESID 17 (C): HA 5.176 5.176 4.101 1.075 RESID 17 (C): C 175.716 175.716 175.919 -0.203 RESID 17 (C): CA 55.530 55.530 60.408 -4.878 RESID 17 (C): CB 40.074 40.074 27.198 12.876 RESID 17 (C): H 8.278 8.278 8.236 0.042 RESID 18 (C): N 121.456 121.456 121.865 -0.409 RESID 18 (C): HA 4.566 4.566 4.410 0.156 RESID 18 (C): C 172.720 172.720 175.883 -3.163 RESID 18 (C): CA 54.336 54.336 59.054 -4.718 RESID 18 (C): CB 41.143 41.143 27.903 13.240 RESID 18 (C): H 9.308 9.308 8.401 0.907 RESID 19 (S): N 114.196 114.196 118.351 -4.155 RESID 19 (S): HA 4.273 4.273 4.239 0.034 RESID 19 (S): C 175.114 175.114 175.717 -0.603 RESID 19 (S): CA 60.335 60.335 60.139 0.196 RESID 19 (S): CB 63.047 63.047 63.443 -0.396 RESID 19 (S): H 8.461 8.461 8.756 -0.295 RESID 20 (G): N 113.736 113.736 113.537 0.199 RESID 20 (G): C 173.468 173.468 174.077 -0.609 RESID 20 (G): CA 44.582 44.582 44.781 -0.199 RESID 20 (G): H 8.836 8.836 8.660 0.176 RESID 21 (Y): N 118.820 118.820 121.334 -2.514 RESID 21 (Y): HA 5.269 5.269 4.819 0.450 RESID 21 (Y): C 174.011 174.011 174.649 -0.638 RESID 21 (Y): CA 56.055 56.055 57.441 -1.386 RESID 21 (Y): CB 41.659 41.659 39.451 2.208 RESID 21 (Y): H 8.276 8.276 7.962 0.314 RESID 22 (A): N 120.868 120.868 124.259 -3.391 RESID 22 (A): HA 4.653 4.653 4.685 -0.032 RESID 22 (A): C 176.439 176.439 175.081 1.358 RESID 22 (A): CA 50.971 50.971 50.331 0.640 RESID 22 (A): CB 23.106 23.106 21.642 1.464 RESID 22 (A): H 9.357 9.357 8.331 1.026 RESID 23 (C): N 122.679 122.679 118.039 4.640 RESID 23 (C): HA 4.565 4.565 5.105 -0.540 RESID 23 (C): C 174.530 174.530 174.835 -0.305 RESID 23 (C): CA 55.704 55.704 58.252 -2.548 RESID 23 (C): CB 41.840 41.840 29.451 12.389 RESID 23 (C): H 8.917 8.917 8.415 0.502 RESID 24 (S): N 123.845 123.845 120.665 3.180 RESID 24 (S): HA 4.455 4.455 4.997 -0.542 RESID 24 (S): C 175.964 175.964 175.050 0.914 RESID 24 (S): CA 57.449 57.449 57.000 0.449 RESID 24 (S): CB 63.616 63.616 64.387 -0.771 RESID 24 (S): H 8.057 8.057 8.733 -0.676 RESID 25 (S): N 124.964 124.964 124.132 0.832 RESID 25 (S): HA 3.977 3.977 4.277 -0.300 RESID 25 (S): C 174.925 174.925 175.387 -0.462 RESID 25 (S): CA 61.411 61.411 59.765 1.646 RESID 25 (S): CB 62.650 62.650 63.391 -0.741 RESID 25 (S): H 9.029 9.029 8.954 0.075 RESID 26 (R): N 119.221 119.221 120.605 -1.384 RESID 26 (R): HA 4.125 4.125 4.087 0.038 RESID 26 (R): C 177.031 177.031 176.490 0.541 RESID 26 (R): CA 57.935 57.935 58.269 -0.334 RESID 26 (R): CB 31.120 31.120 29.894 1.226 RESID 26 (R): H 7.880 7.880 8.272 -0.392 RESID 27 (D): N 115.090 115.090 114.364 0.726 RESID 27 (D): HA 4.273 4.273 4.347 -0.074 RESID 27 (D): CA 54.557 54.557 53.044 1.513 RESID 27 (D): CB 40.955 40.955 40.823 0.132 RESID 27 (D): H 7.396 7.396 7.521 -0.125 RESID 28 (K): N 114.145 114.145 118.004 -3.859 RESID 28 (K): HA 3.842 3.842 4.004 -0.162 RESID 28 (K): CA 57.486 57.486 57.431 0.055 RESID 28 (K): CB 28.066 28.066 29.939 -1.873 RESID 28 (K): H 8.096 8.096 8.021 0.075 RESID 29 (W): HA 5.397 5.397 5.360 0.037 RESID 29 (W): C 177.187 177.187 174.806 2.381 RESID 29 (W): CA 55.704 55.704 53.227 2.477 RESID 29 (W): CB 31.279 31.279 30.026 1.253 RESID 30 (C): N 119.238 119.238 119.056 0.182 RESID 30 (C): HA 4.896 4.896 5.196 -0.300 RESID 30 (C): C 174.364 174.364 174.668 -0.304 RESID 30 (C): CA 55.586 55.586 58.206 -2.620 RESID 30 (C): CB 40.206 40.206 29.711 10.495 RESID 30 (C): H 8.447 8.447 8.185 0.262 RESID 31 (K): N 124.793 124.793 119.817 4.976 RESID 31 (K): HA 5.041 5.041 4.927 0.114 RESID 31 (K): C 175.662 175.662 174.763 0.899 RESID 31 (K): CA 55.176 55.176 54.565 0.611 RESID 31 (K): CB 35.875 35.875 35.981 -0.106 RESID 31 (K): H 9.191 9.191 8.736 0.455 RESID 32 (V): N 121.483 121.483 121.515 -0.032 RESID 32 (V): HA 3.821 3.821 3.859 -0.038 RESID 32 (V): C 175.973 175.973 174.487 1.486 RESID 32 (V): CA 64.073 64.073 60.525 3.548 RESID 32 (V): CB 32.368 32.368 33.850 -1.482 RESID 32 (V): H 8.424 8.424 8.462 -0.038 RESID 33 (L): N 128.865 128.865 128.658 0.207 RESID 33 (L): HA 4.307 4.307 4.248 0.059 RESID 33 (L): C 175.217 175.217 177.563 -2.346 RESID 33 (L): CA 55.315 55.315 55.424 -0.109 RESID 33 (L): CB 42.589 42.589 41.572 1.017 RESID 33 (L): H 8.045 8.045 8.173 -0.128 N HA C CA CB H RESID 3 (C): 1.935 0.118 -1.006 -1.856 12.472 0.016 RESID 4 (K): -1.788 0.115 -2.455 -1.140 1.315 0.381 RESID 5 (G): 2.081 ----- -1.725 -2.575 ----- -0.128 RESID 6 (F): -2.035 -1.213 1.676 -0.077 -1.638 -0.039 RESID 7 (W): 6.566 -0.926 -0.472 3.277 -0.300 1.854 RESID 8 (K): -3.021 0.065 0.412 -2.219 -0.174 0.290 RESID 9 (S): 2.581 -0.161 -0.332 1.802 -0.134 0.078 RESID 10 (C): -2.609 -0.034 -0.672 -3.522 16.201 -0.074 RESID 11 (V): 6.484 -0.229 ----- 0.713 -0.129 0.646 RESID 12 (P): ----- -0.398 -1.030 0.615 0.308 ----- RESID 13 (G): -2.326 ----- -0.248 0.083 ----- 0.162 RESID 14 (K): -2.857 0.251 -1.260 -1.427 -0.528 0.123 RESID 15 (N): 2.673 0.193 0.197 -0.108 0.419 0.433 RESID 16 (E): -0.129 0.165 0.644 -0.766 2.382 0.104 RESID 17 (C): -0.165 1.075 -0.203 -4.878 12.876 0.042 RESID 18 (C): -0.409 0.156 -3.163 -4.718 13.240 0.907 RESID 19 (S): -4.155 0.034 -0.603 0.196 -0.396 -0.295 RESID 20 (G): 0.199 ----- -0.609 -0.199 ----- 0.176 RESID 21 (Y): -2.514 0.450 -0.638 -1.386 2.208 0.314 RESID 22 (A): -3.391 -0.032 1.358 0.640 1.464 1.026 RESID 23 (C): 4.640 -0.540 -0.305 -2.548 12.389 0.502 RESID 24 (S): 3.180 -0.542 0.914 0.449 -0.771 -0.676 RESID 25 (S): 0.832 -0.300 -0.462 1.646 -0.741 0.075 RESID 26 (R): -1.384 0.038 0.541 -0.334 1.226 -0.392 RESID 27 (D): 0.726 -0.074 ----- 1.513 0.132 -0.125 RESID 28 (K): -3.859 -0.162 ----- 0.055 -1.873 0.075 RESID 29 (W): ----- 0.037 2.381 2.477 1.253 ----- RESID 30 (C): 0.182 -0.300 -0.304 -2.620 10.495 0.262 RESID 31 (K): 4.976 0.114 0.899 0.611 -0.106 0.455 RESID 32 (V): -0.032 -0.038 1.486 3.548 -1.482 -0.038 RESID 33 (L): 0.207 0.059 -2.346 -0.109 1.017 -0.128 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 30 Average Difference: -0.241 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 35 Average Difference: 0.040 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 29 Average Difference: 0.253 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 2.035 ppm Count: 32 Average Difference: 0.411 +/- 2.025 ppm DATA CS_STAT_INFO CB RMS: 6.022 ppm Count: 29 Average Difference: -2.793 +/- 5.430 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 30 Average Difference: -0.202 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.667 120.667 121.414 -0.747 RESID 2 (E): HA 4.426 4.426 4.626 -0.200 RESID 2 (E): C 175.960 175.960 175.397 0.563 RESID 2 (E): CA 56.073 56.073 56.063 0.010 RESID 2 (E): CB 30.439 30.439 31.533 -1.094 RESID 2 (E): H 8.716 8.716 8.693 0.023 RESID 3 (C): N 119.340 119.340 119.606 -0.266 RESID 3 (C): HA 4.822 4.822 4.635 0.187 RESID 3 (C): C 173.426 173.426 175.443 -2.017 RESID 3 (C): CA 54.700 54.700 56.596 -1.896 RESID 3 (C): CB 42.616 42.616 29.060 13.556 RESID 3 (C): H 8.457 8.457 8.455 0.002 RESID 4 (K): N 121.064 121.064 123.186 -2.122 RESID 4 (K): HA 4.326 4.326 4.165 0.161 RESID 4 (K): C 174.620 174.620 177.072 -2.452 RESID 4 (K): CA 55.603 55.603 56.696 -1.093 RESID 4 (K): CB 34.310 34.310 33.024 1.286 RESID 4 (K): H 8.763 8.763 8.344 0.419 RESID 5 (G): N 109.502 109.502 107.305 2.197 RESID 5 (G): C 171.833 171.833 173.647 -1.814 RESID 5 (G): CA 42.642 42.642 45.225 -2.583 RESID 5 (G): H 7.983 7.983 8.025 -0.042 RESID 6 (F): N 117.331 117.331 119.205 -1.874 RESID 6 (F): HA 3.626 3.626 4.892 -1.266 RESID 6 (F): C 176.435 176.435 174.635 1.800 RESID 6 (F): CA 57.913 57.913 57.975 -0.062 RESID 6 (F): CB 39.083 39.083 40.925 -1.842 RESID 6 (F): H 7.581 7.581 7.553 0.028 RESID 7 (W): N 123.869 123.869 117.133 6.736 RESID 7 (W): HA 3.588 3.588 4.516 -0.928 RESID 7 (W): C 175.204 175.204 175.692 -0.488 RESID 7 (W): CA 58.520 58.520 55.732 2.788 RESID 7 (W): CB 28.287 28.287 28.811 -0.524 RESID 7 (W): H 8.997 8.997 7.173 1.824 RESID 8 (K): N 118.614 118.614 121.864 -3.250 RESID 8 (K): HA 4.510 4.510 4.301 0.209 RESID 8 (K): C 176.595 176.595 176.193 0.402 RESID 8 (K): CA 53.984 53.984 56.066 -2.083 RESID 8 (K): CB 32.796 32.796 32.941 -0.145 RESID 8 (K): H 7.719 7.719 7.369 0.350 RESID 9 (S): N 116.747 116.747 113.241 3.506 RESID 9 (S): HA 4.808 4.808 5.106 -0.298 RESID 9 (S): C 172.976 172.976 173.792 -0.816 RESID 9 (S): CA 59.175 59.175 56.901 2.275 RESID 9 (S): CB 63.827 63.827 64.126 -0.299 RESID 9 (S): H 8.430 8.430 8.287 0.143 RESID 10 (C): N 118.508 118.508 119.871 -1.363 RESID 10 (C): HA 4.978 4.978 4.914 0.064 RESID 10 (C): C 172.556 172.556 173.329 -0.773 RESID 10 (C): CA 53.278 53.278 56.942 -3.664 RESID 10 (C): CB 46.760 46.760 31.317 15.443 RESID 10 (C): H 8.142 8.142 8.140 0.002 RESID 11 (V): N 122.963 122.963 114.474 8.489 RESID 11 (V): HA 4.335 4.335 4.622 -0.287 RESID 11 (V): CA 59.324 59.324 58.390 0.934 RESID 11 (V): CB 32.923 32.923 32.964 -0.041 RESID 11 (V): H 8.835 8.835 8.349 0.486 RESID 12 (P): HA 3.943 3.943 4.498 -0.555 RESID 12 (P): C 176.806 176.806 177.633 -0.827 RESID 12 (P): CA 64.329 64.329 64.019 0.310 RESID 12 (P): CB 31.789 31.789 32.144 -0.355 RESID 13 (G): N 111.847 111.847 111.009 0.838 RESID 13 (G): C 174.856 174.856 175.424 -0.568 RESID 13 (G): CA 45.296 45.296 45.636 -0.340 RESID 13 (G): H 8.826 8.826 8.750 0.076 RESID 14 (K): N 117.957 117.957 121.388 -3.431 RESID 14 (K): HA 4.483 4.483 4.280 0.203 RESID 14 (K): C 175.718 175.718 177.123 -1.405 RESID 14 (K): CA 55.413 55.413 56.335 -0.922 RESID 14 (K): CB 32.853 32.853 33.032 -0.179 RESID 14 (K): H 7.590 7.590 7.691 -0.101 RESID 15 (N): N 118.663 118.663 116.384 2.279 RESID 15 (N): HA 4.677 4.677 4.454 0.223 RESID 15 (N): C 175.372 175.372 175.088 0.284 RESID 15 (N): CA 53.622 53.622 53.795 -0.173 RESID 15 (N): CB 37.371 37.371 37.528 -0.157 RESID 15 (N): H 8.473 8.473 7.959 0.514 RESID 16 (E): N 115.492 115.492 116.073 -0.581 RESID 16 (E): HA 4.304 4.304 4.140 0.164 RESID 16 (E): C 178.083 178.083 177.259 0.824 RESID 16 (E): CA 57.422 57.422 58.254 -0.832 RESID 16 (E): CB 32.526 32.526 30.035 2.491 RESID 16 (E): H 8.848 8.848 8.587 0.261 RESID 17 (C): N 117.244 117.244 117.064 0.180 RESID 17 (C): HA 5.176 5.176 4.114 1.062 RESID 17 (C): C 175.716 175.716 176.005 -0.289 RESID 17 (C): CA 55.530 55.530 60.177 -4.647 RESID 17 (C): CB 40.074 40.074 27.152 12.922 RESID 17 (C): H 8.278 8.278 8.156 0.122 RESID 18 (C): N 121.456 121.456 121.272 0.184 RESID 18 (C): HA 4.566 4.566 4.427 0.139 RESID 18 (C): C 172.720 172.720 175.775 -3.055 RESID 18 (C): CA 54.336 54.336 59.054 -4.718 RESID 18 (C): CB 41.143 41.143 28.024 13.119 RESID 18 (C): H 9.308 9.308 8.478 0.830 RESID 19 (S): N 114.196 114.196 118.291 -4.095 RESID 19 (S): HA 4.273 4.273 4.214 0.059 RESID 19 (S): C 175.114 175.114 175.593 -0.479 RESID 19 (S): CA 60.335 60.335 59.965 0.370 RESID 19 (S): CB 63.047 63.047 63.332 -0.285 RESID 19 (S): H 8.461 8.461 8.766 -0.305 RESID 20 (G): N 113.736 113.736 114.216 -0.480 RESID 20 (G): C 173.468 173.468 174.041 -0.573 RESID 20 (G): CA 44.582 44.582 44.873 -0.291 RESID 20 (G): H 8.836 8.836 8.865 -0.029 RESID 21 (Y): N 118.820 118.820 121.267 -2.447 RESID 21 (Y): HA 5.269 5.269 4.873 0.396 RESID 21 (Y): C 174.011 174.011 174.609 -0.598 RESID 21 (Y): CA 56.055 56.055 57.249 -1.194 RESID 21 (Y): CB 41.659 41.659 39.517 2.142 RESID 21 (Y): H 8.276 8.276 8.029 0.247 RESID 22 (A): N 120.868 120.868 124.366 -3.498 RESID 22 (A): HA 4.653 4.653 4.686 -0.033 RESID 22 (A): C 176.439 176.439 175.090 1.349 RESID 22 (A): CA 50.971 50.971 50.316 0.655 RESID 22 (A): CB 23.106 23.106 21.680 1.425 RESID 22 (A): H 9.357 9.357 8.296 1.061 RESID 23 (C): N 122.679 122.679 118.059 4.620 RESID 23 (C): HA 4.565 4.565 5.151 -0.586 RESID 23 (C): C 174.530 174.530 174.913 -0.383 RESID 23 (C): CA 55.704 55.704 58.200 -2.495 RESID 23 (C): CB 41.840 41.840 29.459 12.381 RESID 23 (C): H 8.917 8.917 8.424 0.493 RESID 24 (S): N 123.845 123.845 120.550 3.295 RESID 24 (S): HA 4.455 4.455 4.945 -0.490 RESID 24 (S): C 175.964 175.964 174.898 1.066 RESID 24 (S): CA 57.449 57.449 57.146 0.303 RESID 24 (S): CB 63.616 63.616 64.380 -0.764 RESID 24 (S): H 8.057 8.057 8.689 -0.632 RESID 25 (S): N 124.964 124.964 122.877 2.087 RESID 25 (S): HA 3.977 3.977 4.207 -0.230 RESID 25 (S): C 174.925 174.925 176.011 -1.086 RESID 25 (S): CA 61.411 61.411 60.233 1.178 RESID 25 (S): CB 62.650 62.650 63.246 -0.596 RESID 25 (S): H 9.029 9.029 9.103 -0.074 RESID 26 (R): N 119.221 119.221 120.221 -1.000 RESID 26 (R): HA 4.125 4.125 4.040 0.085 RESID 26 (R): C 177.031 177.031 177.325 -0.294 RESID 26 (R): CA 57.935 57.935 58.873 -0.938 RESID 26 (R): CB 31.120 31.120 30.333 0.787 RESID 26 (R): H 7.880 7.880 8.166 -0.286 RESID 27 (D): N 115.090 115.090 115.418 -0.328 RESID 27 (D): HA 4.273 4.273 4.384 -0.111 RESID 27 (D): CA 54.557 54.557 52.983 1.574 RESID 27 (D): CB 40.955 40.955 40.579 0.376 RESID 27 (D): H 7.396 7.396 7.466 -0.070 RESID 28 (K): N 114.145 114.145 116.835 -2.690 RESID 28 (K): HA 3.842 3.842 4.035 -0.193 RESID 28 (K): CA 57.486 57.486 57.429 0.057 RESID 28 (K): CB 28.066 28.066 29.672 -1.607 RESID 28 (K): H 8.096 8.096 7.967 0.129 RESID 29 (W): HA 5.397 5.397 5.414 -0.017 RESID 29 (W): C 177.187 177.187 175.010 2.177 RESID 29 (W): CA 55.704 55.704 53.097 2.607 RESID 29 (W): CB 31.279 31.279 29.830 1.449 RESID 30 (C): N 119.238 119.238 119.196 0.042 RESID 30 (C): HA 4.896 4.896 5.203 -0.307 RESID 30 (C): C 174.364 174.364 174.721 -0.357 RESID 30 (C): CA 55.586 55.586 58.307 -2.721 RESID 30 (C): CB 40.206 40.206 29.554 10.652 RESID 30 (C): H 8.447 8.447 8.234 0.213 RESID 31 (K): N 124.793 124.793 120.137 4.656 RESID 31 (K): HA 5.041 5.041 4.945 0.096 RESID 31 (K): C 175.662 175.662 174.658 1.004 RESID 31 (K): CA 55.176 55.176 54.421 0.755 RESID 31 (K): CB 35.875 35.875 36.113 -0.238 RESID 31 (K): H 9.191 9.191 8.758 0.433 RESID 32 (V): N 121.483 121.483 121.931 -0.448 RESID 32 (V): HA 3.821 3.821 3.937 -0.116 RESID 32 (V): C 175.973 175.973 174.422 1.551 RESID 32 (V): CA 64.073 64.073 59.773 4.300 RESID 32 (V): CB 32.368 32.368 33.948 -1.580 RESID 32 (V): H 8.424 8.424 8.495 -0.071 RESID 33 (L): N 128.865 128.865 129.189 -0.324 RESID 33 (L): HA 4.307 4.307 4.243 0.064 RESID 33 (L): C 175.217 175.217 177.370 -2.153 RESID 33 (L): CA 55.315 55.315 55.103 0.212 RESID 33 (L): CB 42.589 42.589 41.382 1.207 RESID 33 (L): H 8.045 8.045 8.336 -0.291 N HA C CA CB H RESID 3 (C): -0.266 0.187 -2.017 -1.896 13.556 0.002 RESID 4 (K): -2.122 0.161 -2.452 -1.093 1.286 0.419 RESID 5 (G): 2.197 ----- -1.814 -2.583 ----- -0.042 RESID 6 (F): -1.874 -1.266 1.800 -0.062 -1.842 0.028 RESID 7 (W): 6.736 -0.928 -0.488 2.788 -0.524 1.824 RESID 8 (K): -3.250 0.209 0.402 -2.083 -0.145 0.350 RESID 9 (S): 3.506 -0.298 -0.816 2.275 -0.299 0.143 RESID 10 (C): -1.363 0.064 -0.773 -3.664 15.443 0.002 RESID 11 (V): 8.489 -0.287 ----- 0.934 -0.041 0.486 RESID 12 (P): ----- -0.555 -0.827 0.310 -0.355 ----- RESID 13 (G): 0.838 ----- -0.568 -0.340 ----- 0.076 RESID 14 (K): -3.431 0.203 -1.405 -0.922 -0.179 -0.101 RESID 15 (N): 2.279 0.223 0.284 -0.173 -0.157 0.514 RESID 16 (E): -0.581 0.164 0.824 -0.832 2.491 0.261 RESID 17 (C): 0.180 1.062 -0.289 -4.647 12.922 0.122 RESID 18 (C): 0.184 0.139 -3.055 -4.718 13.119 0.830 RESID 19 (S): -4.095 0.059 -0.479 0.370 -0.285 -0.305 RESID 20 (G): -0.480 ----- -0.573 -0.291 ----- -0.029 RESID 21 (Y): -2.447 0.396 -0.598 -1.194 2.142 0.247 RESID 22 (A): -3.498 -0.033 1.349 0.655 1.425 1.061 RESID 23 (C): 4.620 -0.586 -0.383 -2.495 12.381 0.493 RESID 24 (S): 3.295 -0.490 1.066 0.303 -0.764 -0.632 RESID 25 (S): 2.087 -0.230 -1.086 1.178 -0.596 -0.074 RESID 26 (R): -1.000 0.085 -0.294 -0.938 0.787 -0.286 RESID 27 (D): -0.328 -0.111 ----- 1.574 0.376 -0.070 RESID 28 (K): -2.690 -0.193 ----- 0.057 -1.607 0.129 RESID 29 (W): ----- -0.017 2.177 2.607 1.449 ----- RESID 30 (C): 0.042 -0.307 -0.357 -2.721 10.652 0.213 RESID 31 (K): 4.656 0.096 1.004 0.755 -0.238 0.433 RESID 32 (V): -0.448 -0.116 1.551 4.300 -1.580 -0.071 RESID 33 (L): -0.324 0.064 -2.153 0.212 1.207 -0.291 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 30 Average Difference: -0.339 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 35 Average Difference: 0.053 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 29 Average Difference: 0.324 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 2.055 ppm Count: 32 Average Difference: 0.385 +/- 2.051 ppm DATA CS_STAT_INFO CB RMS: 6.041 ppm Count: 29 Average Difference: -2.742 +/- 5.478 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 30 Average Difference: -0.192 +/- 0.462 ppm