For BMRB entry 25872: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 122.817 0.285 RESID 2 (K): H 8.483 8.483 8.406 0.077 RESID 3 (K): N 123.206 123.206 121.983 1.223 RESID 3 (K): HA 4.364 4.364 4.640 -0.276 RESID 3 (K): C 173.506 173.506 175.417 -1.911 RESID 3 (K): CA 54.569 54.569 55.472 -0.903 RESID 3 (K): CB 30.685 30.685 34.167 -3.482 RESID 3 (K): H 8.609 8.609 8.440 0.169 RESID 4 (D): N 120.271 120.271 121.919 -1.648 RESID 4 (D): HA 4.706 4.706 4.641 0.065 RESID 4 (D): C 173.339 173.339 175.216 -1.877 RESID 4 (D): CA 52.055 52.055 54.536 -2.481 RESID 4 (D): CB 38.662 38.662 41.440 -2.777 RESID 4 (D): H 8.420 8.420 8.709 -0.289 RESID 5 (E): N 120.404 120.404 118.072 2.332 RESID 5 (E): HA 4.516 4.516 4.548 -0.032 RESID 5 (E): C 173.506 173.506 175.035 -1.529 RESID 5 (E): CA 53.808 53.808 55.836 -2.028 RESID 5 (E): CB 28.434 28.434 29.764 -1.330 RESID 5 (E): H 8.177 8.177 8.456 -0.279 RESID 6 (T): N 117.433 117.433 114.234 3.199 RESID 6 (T): HA 4.649 4.649 4.625 0.024 RESID 6 (T): C 170.644 170.644 172.607 -1.963 RESID 6 (T): CA 57.823 57.823 59.113 -1.290 RESID 6 (T): CB 67.184 67.184 69.084 -1.900 RESID 6 (T): H 8.314 8.314 7.898 0.416 RESID 7 (P): HA 4.569 4.569 4.311 0.258 RESID 7 (P): C 173.983 173.983 175.300 -1.317 RESID 7 (P): CA 60.843 60.843 62.820 -1.977 RESID 7 (P): CB 29.556 29.556 32.010 -2.454 RESID 8 (F): N 119.597 119.597 121.252 -1.655 RESID 8 (F): HA 4.612 4.612 4.564 0.048 RESID 8 (F): C 173.291 173.291 175.823 -2.532 RESID 8 (F): CA 56.320 56.320 58.046 -1.726 RESID 8 (F): CB 37.156 37.156 40.621 -3.465 RESID 8 (F): H 8.381 8.381 8.162 0.219 RESID 9 (G): N 107.586 107.586 114.479 -6.893 RESID 9 (G): C 171.741 171.741 175.378 -3.637 RESID 9 (G): CA 43.719 43.719 44.705 -0.986 RESID 9 (G): H 8.557 8.557 8.590 -0.033 RESID 10 (V): N 118.248 118.248 125.269 -7.021 RESID 10 (V): HA 3.984 3.984 3.729 0.255 RESID 10 (V): C 173.124 173.124 177.548 -4.424 RESID 10 (V): CA 62.233 62.233 64.932 -2.699 RESID 10 (V): CB 30.351 30.351 32.001 -1.650 RESID 10 (V): H 7.970 7.970 8.386 -0.416 RESID 11 (S): N 116.602 116.602 115.392 1.210 RESID 11 (S): HA 4.339 4.339 4.255 0.084 RESID 11 (S): C 172.929 172.929 176.711 -3.782 RESID 11 (S): CA 58.493 58.493 61.149 -2.656 RESID 11 (S): CB 60.928 60.928 62.888 -1.960 RESID 11 (S): H 8.180 8.180 8.375 -0.195 RESID 12 (V): N 121.016 121.016 120.896 0.120 RESID 12 (V): HA 3.728 3.728 3.751 -0.023 RESID 12 (V): C 174.197 174.197 177.170 -2.973 RESID 12 (V): CA 63.881 63.881 65.093 -1.212 RESID 12 (V): CB 29.115 29.115 31.718 -2.603 RESID 12 (V): H 8.356 8.356 7.886 0.470 RESID 13 (A): N 121.087 121.087 122.442 -1.355 RESID 13 (A): HA 4.066 4.066 4.042 0.024 RESID 13 (A): C 176.105 176.105 179.942 -3.837 RESID 13 (A): CA 53.461 53.461 55.364 -1.903 RESID 13 (A): CB 16.246 16.246 18.221 -1.975 RESID 13 (A): H 8.162 8.162 7.819 0.343 RESID 14 (V): N 115.686 115.686 119.182 -3.496 RESID 14 (V): HA 3.669 3.669 3.638 0.031 RESID 14 (V): C 175.247 175.247 178.190 -2.943 RESID 14 (V): CA 64.315 64.315 65.969 -1.654 RESID 14 (V): CB 29.199 29.199 31.112 -1.913 RESID 14 (V): H 8.175 8.175 8.517 -0.342 RESID 15 (G): N 106.431 106.431 107.612 -1.181 RESID 15 (G): C 172.266 172.266 176.330 -4.064 RESID 15 (G): CA 45.494 45.494 47.274 -1.780 RESID 15 (G): H 8.465 8.465 7.764 0.701 RESID 16 (L): N 120.605 120.605 122.804 -2.199 RESID 16 (L): HA 4.222 4.222 3.883 0.339 RESID 16 (L): C 175.676 175.676 178.990 -3.314 RESID 16 (L): CA 55.691 55.691 57.792 -2.101 RESID 16 (L): CB 39.529 39.529 41.752 -2.223 RESID 16 (L): H 8.764 8.764 8.309 0.455 RESID 17 (A): N 121.535 121.535 121.697 -0.162 RESID 17 (A): HA 4.127 4.127 3.964 0.163 RESID 17 (A): C 176.892 176.892 179.621 -2.729 RESID 17 (A): CA 53.317 53.317 55.391 -2.074 RESID 17 (A): CB 15.647 15.647 18.011 -2.364 RESID 17 (A): H 8.315 8.315 7.937 0.378 RESID 18 (V): N 118.055 118.055 119.132 -1.077 RESID 18 (V): HA 3.592 3.592 3.635 -0.043 RESID 18 (V): C 175.271 175.271 178.043 -2.772 RESID 18 (V): CA 64.999 64.999 66.269 -1.270 RESID 18 (V): CB 28.838 28.838 31.266 -2.428 RESID 18 (V): H 8.687 8.687 7.913 0.774 RESID 19 (F): N 119.235 119.235 120.003 -0.768 RESID 19 (F): HA 4.167 4.167 4.019 0.148 RESID 19 (F): C 174.197 174.197 177.126 -2.929 RESID 19 (F): CA 59.852 59.852 62.248 -2.396 RESID 19 (F): CB 36.490 36.490 38.835 -2.345 RESID 19 (F): H 8.622 8.622 8.096 0.526 RESID 20 (A): N 120.852 120.852 121.670 -0.818 RESID 20 (A): HA 3.936 3.936 4.131 -0.195 RESID 20 (A): C 176.558 176.558 179.460 -2.902 RESID 20 (A): CA 53.352 53.352 55.405 -2.053 RESID 20 (A): CB 15.324 15.324 18.003 -2.679 RESID 20 (A): H 9.059 9.059 8.579 0.480 RESID 21 (C): N 115.298 115.298 117.976 -2.678 RESID 21 (C): HA 4.141 4.141 4.091 0.050 RESID 21 (C): CA 61.968 61.968 64.648 -2.680 RESID 21 (C): H 8.311 8.311 8.476 -0.165 RESID 22 (L): N 122.447 122.447 120.627 1.820 RESID 22 (L): HA 4.077 4.077 3.932 0.145 RESID 22 (L): C 176.153 176.153 178.959 -2.806 RESID 22 (L): CA 55.797 55.797 57.907 -2.110 RESID 22 (L): CB 39.312 39.312 41.685 -2.373 RESID 22 (L): H 8.607 8.607 7.777 0.830 RESID 23 (F): N 122.153 122.153 120.706 1.447 RESID 23 (F): HA 4.041 4.041 4.130 -0.089 RESID 23 (F): C 173.959 173.959 177.151 -3.192 RESID 23 (F): CA 59.055 59.055 59.982 -0.927 RESID 23 (F): CB 36.704 36.704 38.556 -1.852 RESID 23 (F): H 8.998 8.998 7.952 1.046 RESID 24 (L): N 118.082 118.082 118.419 -0.337 RESID 24 (L): HA 3.896 3.896 3.620 0.276 RESID 24 (L): C 175.915 175.915 178.955 -3.040 RESID 24 (L): CA 55.787 55.787 57.735 -1.948 RESID 24 (L): CB 39.488 39.488 41.492 -2.004 RESID 24 (L): H 8.653 8.653 8.117 0.536 RESID 25 (S): N 113.414 113.414 115.783 -2.369 RESID 25 (S): HA 4.080 4.080 4.212 -0.132 RESID 25 (S): C 172.719 172.719 176.522 -3.803 RESID 25 (S): CA 61.220 61.220 62.495 -1.275 RESID 25 (S): CB 60.568 60.568 62.876 -2.308 RESID 25 (S): H 8.172 8.172 7.962 0.210 RESID 26 (T): N 117.783 117.783 120.245 -2.462 RESID 26 (T): HA 3.787 3.787 4.008 -0.221 RESID 26 (T): C 175.676 175.676 176.346 -0.670 RESID 26 (T): CA 65.563 65.563 67.365 -1.802 RESID 26 (T): CB 65.262 65.262 68.864 -3.602 RESID 26 (T): H 7.845 7.845 8.259 -0.414 RESID 27 (L): N 121.022 121.022 121.357 -0.335 RESID 27 (L): HA 3.891 3.891 3.954 -0.063 RESID 27 (L): C 175.676 175.676 178.579 -2.903 RESID 27 (L): CA 55.991 55.991 58.039 -2.048 RESID 27 (L): CB 39.194 39.194 41.242 -2.048 RESID 27 (L): H 8.053 8.053 7.743 0.310 RESID 28 (L): N 117.328 117.328 119.441 -2.113 RESID 28 (L): HA 4.040 4.040 3.888 0.152 RESID 28 (L): C 176.439 176.439 179.070 -2.631 RESID 28 (L): CA 55.847 55.847 58.037 -2.190 RESID 28 (L): CB 39.186 39.186 41.693 -2.507 RESID 28 (L): H 8.206 8.206 7.720 0.486 RESID 29 (L): N 119.596 119.596 119.356 0.240 RESID 29 (L): HA 4.173 4.173 3.957 0.216 RESID 29 (L): C 176.773 176.773 179.041 -2.268 RESID 29 (L): CA 55.943 55.943 58.012 -2.069 RESID 29 (L): CB 39.593 39.593 41.727 -2.134 RESID 29 (L): H 8.121 8.121 7.685 0.436 RESID 30 (V): N 118.438 118.438 119.765 -1.327 RESID 30 (V): HA 3.743 3.743 3.599 0.144 RESID 30 (V): C 175.294 175.294 178.438 -3.144 RESID 30 (V): CA 64.164 64.164 67.050 -2.886 RESID 30 (V): CB 29.137 29.137 31.189 -2.052 RESID 30 (V): H 8.429 8.429 8.172 0.257 RESID 31 (L): N 119.064 119.064 120.559 -1.495 RESID 31 (L): HA 4.158 4.158 3.961 0.197 RESID 31 (L): C 176.058 176.058 178.879 -2.821 RESID 31 (L): CA 55.204 55.204 58.042 -2.838 RESID 31 (L): CB 39.340 39.340 41.654 -2.314 RESID 31 (L): H 8.552 8.552 7.988 0.564 RESID 32 (N): HA 4.632 4.632 4.505 0.127 RESID 32 (N): H 8.148 8.148 7.901 0.247 RESID 33 (K): N 118.261 118.261 119.013 -0.752 RESID 33 (K): HA 4.334 4.334 4.157 0.177 RESID 33 (K): C 174.722 174.722 176.546 -1.824 RESID 33 (K): CA 54.918 54.918 57.423 -2.505 RESID 33 (K): CB 30.315 30.315 33.199 -2.884 RESID 33 (K): H 8.074 8.074 8.099 -0.025 RESID 34 (A): N 120.974 120.974 119.541 1.433 RESID 34 (A): HA 4.381 4.381 4.121 0.260 RESID 34 (A): C 175.557 175.557 176.819 -1.262 RESID 34 (A): CA 50.859 50.859 52.891 -2.032 RESID 34 (A): CB 16.769 16.769 17.070 -0.301 RESID 34 (A): H 8.344 8.344 7.925 0.419 RESID 35 (G): N 105.444 105.444 105.474 -0.030 RESID 35 (G): C 171.431 171.431 172.800 -1.369 RESID 35 (G): CA 43.302 43.302 44.961 -1.659 RESID 35 (G): H 8.192 8.192 8.025 0.167 RESID 36 (R): N 119.296 119.296 122.833 -3.537 RESID 36 (R): HA 4.474 4.474 4.407 0.068 RESID 36 (R): C 173.530 173.530 176.238 -2.708 RESID 36 (R): CA 53.566 53.566 56.146 -2.580 RESID 36 (R): CB 28.281 28.281 31.414 -3.133 RESID 36 (R): H 7.991 7.991 8.435 -0.444 RESID 37 (R): N 120.950 120.950 122.913 -1.963 RESID 37 (R): HA 4.460 4.460 4.424 0.036 RESID 37 (R): C 173.411 173.411 176.392 -2.981 RESID 37 (R): CA 53.772 53.772 55.704 -1.932 RESID 37 (R): CB 28.416 28.416 30.772 -2.356 RESID 37 (R): H 8.320 8.320 8.463 -0.143 RESID 38 (N): HA 4.806 4.806 4.742 0.064 RESID 38 (N): C 171.383 171.383 175.468 -4.085 RESID 38 (N): CA 51.070 51.070 52.824 -1.754 N HA C CA CB H RESID 3 (K): 1.223 -0.276 -1.911 -0.903 -3.482 0.169 RESID 4 (D): -1.648 0.065 -1.877 -2.481 -2.777 -0.289 RESID 5 (E): 2.332 -0.032 -1.529 -2.028 -1.330 -0.279 RESID 6 (T): 3.199 0.024 -1.963 -1.290 -1.900 0.416 RESID 7 (P): ----- 0.258 -1.317 -1.977 -2.454 ----- RESID 8 (F): -1.655 0.048 -2.532 -1.726 -3.465 0.219 RESID 9 (G): -6.893 ----- -3.637 -0.986 ----- -0.033 RESID 10 (V): -7.021 0.255 -4.424 -2.699 -1.650 -0.416 RESID 11 (S): 1.210 0.084 -3.782 -2.656 -1.960 -0.195 RESID 12 (V): 0.120 -0.023 -2.973 -1.212 -2.603 0.470 RESID 13 (A): -1.355 0.024 -3.837 -1.903 -1.975 0.343 RESID 14 (V): -3.496 0.031 -2.943 -1.654 -1.913 -0.342 RESID 15 (G): -1.181 ----- -4.064 -1.780 ----- 0.701 RESID 16 (L): -2.199 0.339 -3.314 -2.101 -2.223 0.455 RESID 17 (A): -0.162 0.163 -2.729 -2.074 -2.364 0.378 RESID 18 (V): -1.077 -0.043 -2.772 -1.270 -2.428 0.774 RESID 19 (F): -0.768 0.148 -2.929 -2.396 -2.345 0.526 RESID 20 (A): -0.818 -0.195 -2.902 -2.053 -2.679 0.480 RESID 21 (C): -2.678 0.050 ----- -2.680 ----- -0.165 RESID 22 (L): 1.820 0.145 -2.806 -2.110 -2.373 0.830 RESID 23 (F): 1.447 -0.089 -3.192 -0.927 -1.852 1.046 RESID 24 (L): -0.337 0.276 -3.040 -1.948 -2.004 0.536 RESID 25 (S): -2.369 -0.132 -3.803 -1.275 -2.308 0.210 RESID 26 (T): -2.462 -0.221 -0.670 -1.802 -3.602 -0.414 RESID 27 (L): -0.335 -0.063 -2.903 -2.048 -2.048 0.310 RESID 28 (L): -2.113 0.152 -2.631 -2.190 -2.507 0.486 RESID 29 (L): 0.240 0.216 -2.268 -2.069 -2.134 0.436 RESID 30 (V): -1.327 0.144 -3.144 -2.886 -2.052 0.257 RESID 31 (L): -1.495 0.197 -2.821 -2.838 -2.314 0.564 RESID 32 (N): ----- 0.127 ----- ----- ----- 0.247 RESID 33 (K): -0.752 0.177 -1.824 -2.505 -2.884 -0.025 RESID 34 (A): 1.433 0.260 -1.262 -2.032 -0.301 0.419 RESID 35 (G): -0.030 ----- -1.369 -1.659 ----- 0.167 RESID 36 (R): -3.537 0.068 -2.708 -2.580 -3.133 -0.444 RESID 37 (R): -1.963 0.036 -2.981 -1.932 -2.356 -0.143 RESID 38 (N): ----- 0.064 -4.085 -1.754 ----- ----- DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 34 Average Difference: 1.011 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 39 Average Difference: -0.078 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 2.873 ppm Count: 34 Average Difference: 2.734 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 2.026 ppm Count: 35 Average Difference: 1.955 +/- 0.539 ppm DATA CS_STAT_INFO CB RMS: 2.401 ppm Count: 30 Average Difference: 2.314 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 35 Average Difference: -0.222 +/- 0.384 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 120.872 2.230 RESID 2 (K): H 8.483 8.483 8.217 0.266 RESID 3 (K): N 123.206 123.206 122.083 1.123 RESID 3 (K): HA 4.364 4.364 4.506 -0.142 RESID 3 (K): C 173.506 173.506 175.370 -1.864 RESID 3 (K): CA 54.569 54.569 55.959 -1.390 RESID 3 (K): CB 30.685 30.685 33.154 -2.469 RESID 3 (K): H 8.609 8.609 7.674 0.935 RESID 4 (D): N 120.271 120.271 124.037 -3.766 RESID 4 (D): HA 4.706 4.706 4.738 -0.032 RESID 4 (D): C 173.339 173.339 176.358 -3.019 RESID 4 (D): CA 52.055 52.055 52.996 -0.941 RESID 4 (D): CB 38.662 38.662 41.613 -2.951 RESID 4 (D): H 8.420 8.420 8.261 0.159 RESID 5 (E): N 120.404 120.404 119.076 1.328 RESID 5 (E): HA 4.516 4.516 4.333 0.183 RESID 5 (E): C 173.506 173.506 176.903 -3.397 RESID 5 (E): CA 53.808 53.808 58.017 -4.209 RESID 5 (E): CB 28.434 28.434 29.986 -1.552 RESID 5 (E): H 8.177 8.177 8.599 -0.422 RESID 6 (T): N 117.433 117.433 111.551 5.882 RESID 6 (T): HA 4.649 4.649 4.612 0.037 RESID 6 (T): C 170.644 170.644 172.243 -1.599 RESID 6 (T): CA 57.823 57.823 60.030 -2.207 RESID 6 (T): CB 67.184 67.184 70.299 -3.115 RESID 6 (T): H 8.314 8.314 7.719 0.595 RESID 7 (P): HA 4.569 4.569 4.634 -0.065 RESID 7 (P): C 173.983 173.983 175.716 -1.733 RESID 7 (P): CA 60.843 60.843 62.929 -2.086 RESID 7 (P): CB 29.556 29.556 32.410 -2.854 RESID 8 (F): N 119.597 119.597 119.017 0.580 RESID 8 (F): HA 4.612 4.612 4.697 -0.085 RESID 8 (F): C 173.291 173.291 176.663 -3.372 RESID 8 (F): CA 56.320 56.320 57.604 -1.284 RESID 8 (F): CB 37.156 37.156 40.033 -2.877 RESID 8 (F): H 8.381 8.381 8.368 0.013 RESID 9 (G): N 107.586 107.586 109.834 -2.248 RESID 9 (G): C 171.741 171.741 174.447 -2.706 RESID 9 (G): CA 43.719 43.719 44.253 -0.534 RESID 9 (G): H 8.557 8.557 8.638 -0.081 RESID 10 (V): N 118.248 118.248 123.006 -4.758 RESID 10 (V): HA 3.984 3.984 3.517 0.467 RESID 10 (V): C 173.124 173.124 177.152 -4.028 RESID 10 (V): CA 62.233 62.233 65.936 -3.703 RESID 10 (V): CB 30.351 30.351 31.810 -1.459 RESID 10 (V): H 7.970 7.970 7.201 0.769 RESID 11 (S): N 116.602 116.602 114.811 1.791 RESID 11 (S): HA 4.339 4.339 4.091 0.248 RESID 11 (S): C 172.929 172.929 176.458 -3.529 RESID 11 (S): CA 58.493 58.493 61.654 -3.161 RESID 11 (S): CB 60.928 60.928 62.812 -1.884 RESID 11 (S): H 8.180 8.180 8.281 -0.101 RESID 12 (V): N 121.016 121.016 122.317 -1.301 RESID 12 (V): HA 3.728 3.728 3.698 0.030 RESID 12 (V): C 174.197 174.197 177.334 -3.137 RESID 12 (V): CA 63.881 63.881 65.725 -1.844 RESID 12 (V): CB 29.115 29.115 31.481 -2.366 RESID 12 (V): H 8.356 8.356 7.633 0.723 RESID 13 (A): N 121.087 121.087 121.933 -0.846 RESID 13 (A): HA 4.066 4.066 4.011 0.055 RESID 13 (A): C 176.105 176.105 179.985 -3.880 RESID 13 (A): CA 53.461 53.461 55.298 -1.837 RESID 13 (A): CB 16.246 16.246 18.026 -1.780 RESID 13 (A): H 8.162 8.162 7.631 0.531 RESID 14 (V): N 115.686 115.686 118.675 -2.989 RESID 14 (V): HA 3.669 3.669 3.669 0.000 RESID 14 (V): C 175.247 175.247 178.256 -3.009 RESID 14 (V): CA 64.315 64.315 65.426 -1.111 RESID 14 (V): CB 29.199 29.199 31.030 -1.831 RESID 14 (V): H 8.175 8.175 8.244 -0.069 RESID 15 (G): N 106.431 106.431 107.599 -1.168 RESID 15 (G): C 172.266 172.266 176.305 -4.039 RESID 15 (G): CA 45.494 45.494 47.260 -1.766 RESID 15 (G): H 8.465 8.465 7.762 0.703 RESID 16 (L): N 120.605 120.605 122.754 -2.149 RESID 16 (L): HA 4.222 4.222 3.873 0.349 RESID 16 (L): C 175.676 175.676 178.965 -3.289 RESID 16 (L): CA 55.691 55.691 57.776 -2.085 RESID 16 (L): CB 39.529 39.529 41.741 -2.212 RESID 16 (L): H 8.764 8.764 8.425 0.339 RESID 17 (A): N 121.535 121.535 121.620 -0.085 RESID 17 (A): HA 4.127 4.127 3.952 0.175 RESID 17 (A): C 176.892 176.892 179.611 -2.719 RESID 17 (A): CA 53.317 53.317 55.371 -2.054 RESID 17 (A): CB 15.647 15.647 17.993 -2.346 RESID 17 (A): H 8.315 8.315 7.865 0.450 RESID 18 (V): N 118.055 118.055 119.110 -1.055 RESID 18 (V): HA 3.592 3.592 3.622 -0.030 RESID 18 (V): C 175.271 175.271 178.015 -2.744 RESID 18 (V): CA 64.999 64.999 66.362 -1.363 RESID 18 (V): CB 28.838 28.838 31.305 -2.467 RESID 18 (V): H 8.687 8.687 7.848 0.839 RESID 19 (F): N 119.235 119.235 119.988 -0.753 RESID 19 (F): HA 4.167 4.167 4.016 0.151 RESID 19 (F): C 174.197 174.197 177.115 -2.918 RESID 19 (F): CA 59.852 59.852 62.241 -2.389 RESID 19 (F): CB 36.490 36.490 38.833 -2.343 RESID 19 (F): H 8.622 8.622 8.083 0.539 RESID 20 (A): N 120.852 120.852 121.673 -0.821 RESID 20 (A): HA 3.936 3.936 4.124 -0.188 RESID 20 (A): C 176.558 176.558 179.449 -2.891 RESID 20 (A): CA 53.352 53.352 55.403 -2.051 RESID 20 (A): CB 15.324 15.324 17.996 -2.672 RESID 20 (A): H 9.059 9.059 8.570 0.489 RESID 21 (C): N 115.298 115.298 118.029 -2.731 RESID 21 (C): HA 4.141 4.141 4.092 0.049 RESID 21 (C): CA 61.968 61.968 64.619 -2.651 RESID 21 (C): H 8.311 8.311 8.467 -0.156 RESID 22 (L): N 122.447 122.447 120.896 1.551 RESID 22 (L): HA 4.077 4.077 3.894 0.183 RESID 22 (L): C 176.153 176.153 178.630 -2.477 RESID 22 (L): CA 55.797 55.797 57.908 -2.111 RESID 22 (L): CB 39.312 39.312 41.675 -2.363 RESID 22 (L): H 8.607 8.607 7.800 0.807 RESID 23 (F): N 122.153 122.153 120.298 1.855 RESID 23 (F): HA 4.041 4.041 4.074 -0.033 RESID 23 (F): C 173.959 173.959 177.482 -3.523 RESID 23 (F): CA 59.055 59.055 60.544 -1.490 RESID 23 (F): CB 36.704 36.704 38.669 -1.965 RESID 23 (F): H 8.998 8.998 7.832 1.166 RESID 24 (L): N 118.082 118.082 117.996 0.086 RESID 24 (L): HA 3.896 3.896 3.656 0.240 RESID 24 (L): C 175.915 175.915 178.943 -3.028 RESID 24 (L): CA 55.787 55.787 57.738 -1.951 RESID 24 (L): CB 39.488 39.488 41.526 -2.038 RESID 24 (L): H 8.653 8.653 8.087 0.566 RESID 25 (S): N 113.414 113.414 115.688 -2.274 RESID 25 (S): HA 4.080 4.080 4.240 -0.160 RESID 25 (S): C 172.719 172.719 176.663 -3.944 RESID 25 (S): CA 61.220 61.220 62.337 -1.117 RESID 25 (S): CB 60.568 60.568 63.016 -2.448 RESID 25 (S): H 8.172 8.172 7.971 0.201 RESID 26 (T): N 117.783 117.783 120.039 -2.256 RESID 26 (T): HA 3.787 3.787 4.038 -0.251 RESID 26 (T): C 175.676 175.676 176.309 -0.633 RESID 26 (T): CA 65.563 65.563 67.284 -1.721 RESID 26 (T): CB 65.262 65.262 68.964 -3.702 RESID 26 (T): H 7.845 7.845 8.307 -0.462 RESID 27 (L): N 121.022 121.022 121.937 -0.915 RESID 27 (L): HA 3.891 3.891 3.952 -0.061 RESID 27 (L): C 175.676 175.676 178.612 -2.936 RESID 27 (L): CA 55.991 55.991 58.165 -2.174 RESID 27 (L): CB 39.194 39.194 41.382 -2.188 RESID 27 (L): H 8.053 8.053 7.793 0.260 RESID 28 (L): N 117.328 117.328 118.793 -1.465 RESID 28 (L): HA 4.040 4.040 3.873 0.167 RESID 28 (L): C 176.439 176.439 179.135 -2.696 RESID 28 (L): CA 55.847 55.847 57.955 -2.108 RESID 28 (L): CB 39.186 39.186 41.621 -2.436 RESID 28 (L): H 8.206 8.206 7.599 0.607 RESID 29 (L): N 119.596 119.596 119.502 0.094 RESID 29 (L): HA 4.173 4.173 3.883 0.290 RESID 29 (L): C 176.773 176.773 179.037 -2.264 RESID 29 (L): CA 55.943 55.943 58.070 -2.127 RESID 29 (L): CB 39.593 39.593 41.607 -2.014 RESID 29 (L): H 8.121 8.121 7.639 0.482 RESID 30 (V): N 118.438 118.438 119.212 -0.774 RESID 30 (V): HA 3.743 3.743 3.581 0.162 RESID 30 (V): C 175.294 175.294 178.315 -3.021 RESID 30 (V): CA 64.164 64.164 66.424 -2.260 RESID 30 (V): CB 29.137 29.137 30.979 -1.842 RESID 30 (V): H 8.429 8.429 7.960 0.469 RESID 31 (L): N 119.064 119.064 119.888 -0.824 RESID 31 (L): HA 4.158 4.158 4.028 0.130 RESID 31 (L): C 176.058 176.058 179.587 -3.529 RESID 31 (L): CA 55.204 55.204 57.994 -2.790 RESID 31 (L): CB 39.340 39.340 41.564 -2.224 RESID 31 (L): H 8.552 8.552 8.337 0.215 RESID 32 (N): HA 4.632 4.632 4.449 0.183 RESID 32 (N): H 8.148 8.148 8.118 0.030 RESID 33 (K): N 118.261 118.261 119.337 -1.076 RESID 33 (K): HA 4.334 4.334 4.150 0.184 RESID 33 (K): C 174.722 174.722 175.956 -1.234 RESID 33 (K): CA 54.918 54.918 57.799 -2.881 RESID 33 (K): CB 30.315 30.315 33.438 -3.123 RESID 33 (K): H 8.074 8.074 7.978 0.096 RESID 34 (A): N 120.974 120.974 119.914 1.060 RESID 34 (A): HA 4.381 4.381 4.571 -0.190 RESID 34 (A): C 175.557 175.557 176.946 -1.389 RESID 34 (A): CA 50.859 50.859 51.766 -0.907 RESID 34 (A): CB 16.769 16.769 20.483 -3.714 RESID 34 (A): H 8.344 8.344 7.766 0.578 RESID 35 (G): N 105.444 105.444 110.268 -4.824 RESID 35 (G): C 171.431 171.431 174.803 -3.372 RESID 35 (G): CA 43.302 43.302 46.525 -3.223 RESID 35 (G): H 8.192 8.192 8.751 -0.559 RESID 36 (R): N 119.296 119.296 121.108 -1.812 RESID 36 (R): HA 4.474 4.474 4.459 0.015 RESID 36 (R): C 173.530 173.530 175.398 -1.868 RESID 36 (R): CA 53.566 53.566 55.183 -1.617 RESID 36 (R): CB 28.281 28.281 31.191 -2.910 RESID 36 (R): H 7.991 7.991 7.811 0.180 RESID 37 (R): N 120.950 120.950 123.928 -2.978 RESID 37 (R): HA 4.460 4.460 4.260 0.200 RESID 37 (R): C 173.411 173.411 175.706 -2.295 RESID 37 (R): CA 53.772 53.772 56.621 -2.849 RESID 37 (R): CB 28.416 28.416 30.347 -1.931 RESID 37 (R): H 8.320 8.320 8.483 -0.163 RESID 38 (N): HA 4.806 4.806 4.810 -0.004 RESID 38 (N): C 171.383 171.383 174.155 -2.772 RESID 38 (N): CA 51.070 51.070 52.671 -1.601 N HA C CA CB H RESID 3 (K): 1.123 -0.142 -1.864 -1.390 -2.469 0.935 RESID 4 (D): -3.766 -0.032 -3.019 -0.941 -2.951 0.159 RESID 5 (E): 1.328 0.183 -3.397 -4.209 -1.552 -0.422 RESID 6 (T): 5.882 0.037 -1.599 -2.207 -3.115 0.595 RESID 7 (P): ----- -0.065 -1.733 -2.086 -2.854 ----- RESID 8 (F): 0.580 -0.085 -3.372 -1.284 -2.877 0.013 RESID 9 (G): -2.248 ----- -2.706 -0.534 ----- -0.081 RESID 10 (V): -4.758 0.467 -4.028 -3.703 -1.459 0.769 RESID 11 (S): 1.791 0.248 -3.529 -3.161 -1.884 -0.101 RESID 12 (V): -1.301 0.030 -3.137 -1.844 -2.366 0.723 RESID 13 (A): -0.846 0.055 -3.880 -1.837 -1.780 0.531 RESID 14 (V): -2.989 0.000 -3.009 -1.111 -1.831 -0.069 RESID 15 (G): -1.168 ----- -4.039 -1.766 ----- 0.703 RESID 16 (L): -2.149 0.349 -3.289 -2.085 -2.212 0.339 RESID 17 (A): -0.085 0.175 -2.719 -2.054 -2.346 0.450 RESID 18 (V): -1.055 -0.030 -2.744 -1.363 -2.467 0.839 RESID 19 (F): -0.753 0.151 -2.918 -2.389 -2.343 0.539 RESID 20 (A): -0.821 -0.188 -2.891 -2.051 -2.672 0.489 RESID 21 (C): -2.731 0.049 ----- -2.651 ----- -0.156 RESID 22 (L): 1.551 0.183 -2.477 -2.111 -2.363 0.807 RESID 23 (F): 1.855 -0.033 -3.523 -1.490 -1.965 1.166 RESID 24 (L): 0.086 0.240 -3.028 -1.951 -2.038 0.566 RESID 25 (S): -2.274 -0.160 -3.944 -1.117 -2.448 0.201 RESID 26 (T): -2.256 -0.251 -0.633 -1.721 -3.702 -0.462 RESID 27 (L): -0.915 -0.061 -2.936 -2.174 -2.188 0.260 RESID 28 (L): -1.465 0.167 -2.696 -2.108 -2.436 0.607 RESID 29 (L): 0.094 0.290 -2.264 -2.127 -2.014 0.482 RESID 30 (V): -0.774 0.162 -3.021 -2.260 -1.842 0.469 RESID 31 (L): -0.824 0.130 -3.529 -2.790 -2.224 0.215 RESID 32 (N): ----- 0.183 ----- ----- ----- 0.030 RESID 33 (K): -1.076 0.184 -1.234 -2.881 -3.123 0.096 RESID 34 (A): 1.060 -0.190 -1.389 -0.907 -3.714 0.578 RESID 35 (G): -4.824 ----- -3.372 -3.223 ----- -0.559 RESID 36 (R): -1.812 0.015 -1.868 -1.617 -2.910 0.180 RESID 37 (R): -2.978 0.200 -2.295 -2.849 -1.931 -0.163 RESID 38 (N): ----- -0.004 -2.772 -1.601 ----- ----- DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 34 Average Difference: 0.773 +/- 2.153 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 39 Average Difference: -0.069 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 2.908 ppm Count: 34 Average Difference: 2.790 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 2.191 ppm Count: 35 Average Difference: 2.046 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 2.466 ppm Count: 30 Average Difference: 2.402 +/- 0.564 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 35 Average Difference: -0.314 +/- 0.412 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 121.365 1.737 RESID 2 (K): H 8.483 8.483 8.083 0.400 RESID 3 (K): N 123.206 123.206 122.342 0.864 RESID 3 (K): HA 4.364 4.364 4.236 0.128 RESID 3 (K): C 173.506 173.506 175.463 -1.957 RESID 3 (K): CA 54.569 54.569 56.278 -1.709 RESID 3 (K): CB 30.685 30.685 32.638 -1.952 RESID 3 (K): H 8.609 8.609 7.908 0.701 RESID 4 (D): N 120.271 120.271 122.018 -1.747 RESID 4 (D): HA 4.706 4.706 4.922 -0.216 RESID 4 (D): C 173.339 173.339 176.034 -2.695 RESID 4 (D): CA 52.055 52.055 53.715 -1.660 RESID 4 (D): CB 38.662 38.662 42.323 -3.661 RESID 4 (D): H 8.420 8.420 8.410 0.010 RESID 5 (E): N 120.404 120.404 120.866 -0.462 RESID 5 (E): HA 4.516 4.516 4.517 -0.001 RESID 5 (E): C 173.506 173.506 176.409 -2.903 RESID 5 (E): CA 53.808 53.808 57.007 -3.199 RESID 5 (E): CB 28.434 28.434 30.287 -1.853 RESID 5 (E): H 8.177 8.177 8.740 -0.563 RESID 6 (T): N 117.433 117.433 117.859 -0.426 RESID 6 (T): HA 4.649 4.649 4.592 0.057 RESID 6 (T): C 170.644 170.644 172.627 -1.983 RESID 6 (T): CA 57.823 57.823 60.552 -2.729 RESID 6 (T): CB 67.184 67.184 69.852 -2.668 RESID 6 (T): H 8.314 8.314 8.008 0.306 RESID 7 (P): HA 4.569 4.569 4.770 -0.201 RESID 7 (P): C 173.983 173.983 175.471 -1.488 RESID 7 (P): CA 60.843 60.843 62.659 -1.816 RESID 7 (P): CB 29.556 29.556 32.575 -3.018 RESID 8 (F): N 119.597 119.597 118.681 0.916 RESID 8 (F): HA 4.612 4.612 4.824 -0.212 RESID 8 (F): C 173.291 173.291 175.838 -2.547 RESID 8 (F): CA 56.320 56.320 58.829 -2.509 RESID 8 (F): CB 37.156 37.156 40.863 -3.707 RESID 8 (F): H 8.381 8.381 8.890 -0.509 RESID 9 (G): N 107.586 107.586 112.972 -5.386 RESID 9 (G): C 171.741 171.741 174.586 -2.845 RESID 9 (G): CA 43.719 43.719 44.876 -1.157 RESID 9 (G): H 8.557 8.557 8.558 -0.001 RESID 10 (V): N 118.248 118.248 122.102 -3.854 RESID 10 (V): HA 3.984 3.984 3.776 0.208 RESID 10 (V): C 173.124 173.124 177.766 -4.642 RESID 10 (V): CA 62.233 62.233 64.312 -2.079 RESID 10 (V): CB 30.351 30.351 31.731 -1.380 RESID 10 (V): H 7.970 7.970 8.211 -0.241 RESID 11 (S): N 116.602 116.602 114.383 2.219 RESID 11 (S): HA 4.339 4.339 4.161 0.178 RESID 11 (S): C 172.929 172.929 176.476 -3.547 RESID 11 (S): CA 58.493 58.493 61.404 -2.911 RESID 11 (S): CB 60.928 60.928 62.506 -1.578 RESID 11 (S): H 8.180 8.180 8.431 -0.251 RESID 12 (V): N 121.016 121.016 123.098 -2.082 RESID 12 (V): HA 3.728 3.728 3.667 0.061 RESID 12 (V): C 174.197 174.197 177.476 -3.279 RESID 12 (V): CA 63.881 63.881 66.069 -2.188 RESID 12 (V): CB 29.115 29.115 31.407 -2.292 RESID 12 (V): H 8.356 8.356 7.432 0.924 RESID 13 (A): N 121.087 121.087 121.474 -0.387 RESID 13 (A): HA 4.066 4.066 4.058 0.008 RESID 13 (A): C 176.105 176.105 180.030 -3.925 RESID 13 (A): CA 53.461 53.461 55.125 -1.664 RESID 13 (A): CB 16.246 16.246 18.119 -1.873 RESID 13 (A): H 8.162 8.162 7.473 0.689 RESID 14 (V): N 115.686 115.686 118.611 -2.925 RESID 14 (V): HA 3.669 3.669 3.579 0.090 RESID 14 (V): C 175.247 175.247 178.000 -2.753 RESID 14 (V): CA 64.315 64.315 67.114 -2.799 RESID 14 (V): CB 29.199 29.199 31.643 -2.444 RESID 14 (V): H 8.175 8.175 8.375 -0.200 RESID 15 (G): N 106.431 106.431 107.608 -1.177 RESID 15 (G): C 172.266 172.266 176.044 -3.778 RESID 15 (G): CA 45.494 45.494 47.233 -1.739 RESID 15 (G): H 8.465 8.465 8.070 0.395 RESID 16 (L): N 120.605 120.605 122.793 -2.188 RESID 16 (L): HA 4.222 4.222 3.876 0.346 RESID 16 (L): C 175.676 175.676 178.965 -3.289 RESID 16 (L): CA 55.691 55.691 57.818 -2.127 RESID 16 (L): CB 39.529 39.529 41.743 -2.214 RESID 16 (L): H 8.764 8.764 8.192 0.572 RESID 17 (A): N 121.535 121.535 121.419 0.116 RESID 17 (A): HA 4.127 4.127 3.954 0.173 RESID 17 (A): C 176.892 176.892 179.641 -2.749 RESID 17 (A): CA 53.317 53.317 55.271 -1.954 RESID 17 (A): CB 15.647 15.647 17.985 -2.338 RESID 17 (A): H 8.315 8.315 7.729 0.586 RESID 18 (V): N 118.055 118.055 118.955 -0.900 RESID 18 (V): HA 3.592 3.592 3.520 0.072 RESID 18 (V): C 175.271 175.271 178.035 -2.764 RESID 18 (V): CA 64.999 64.999 66.525 -1.526 RESID 18 (V): CB 28.838 28.838 31.610 -2.772 RESID 18 (V): H 8.687 8.687 7.803 0.884 RESID 19 (F): N 119.235 119.235 119.778 -0.543 RESID 19 (F): HA 4.167 4.167 4.027 0.140 RESID 19 (F): C 174.197 174.197 177.228 -3.031 RESID 19 (F): CA 59.852 59.852 62.152 -2.300 RESID 19 (F): CB 36.490 36.490 38.914 -2.424 RESID 19 (F): H 8.622 8.622 8.103 0.519 RESID 20 (A): N 120.852 120.852 121.674 -0.822 RESID 20 (A): HA 3.936 3.936 4.136 -0.200 RESID 20 (A): C 176.558 176.558 179.441 -2.883 RESID 20 (A): CA 53.352 53.352 55.408 -2.056 RESID 20 (A): CB 15.324 15.324 17.997 -2.673 RESID 20 (A): H 9.059 9.059 8.519 0.540 RESID 21 (C): N 115.298 115.298 117.936 -2.638 RESID 21 (C): HA 4.141 4.141 4.089 0.052 RESID 21 (C): CA 61.968 61.968 64.597 -2.629 RESID 21 (C): H 8.311 8.311 8.478 -0.167 RESID 22 (L): N 122.447 122.447 120.732 1.715 RESID 22 (L): HA 4.077 4.077 3.901 0.176 RESID 22 (L): C 176.153 176.153 178.618 -2.465 RESID 22 (L): CA 55.797 55.797 58.111 -2.314 RESID 22 (L): CB 39.312 39.312 41.735 -2.423 RESID 22 (L): H 8.607 8.607 7.785 0.822 RESID 23 (F): N 122.153 122.153 120.289 1.864 RESID 23 (F): HA 4.041 4.041 4.082 -0.041 RESID 23 (F): C 173.959 173.959 177.449 -3.490 RESID 23 (F): CA 59.055 59.055 60.521 -1.466 RESID 23 (F): CB 36.704 36.704 38.690 -1.986 RESID 23 (F): H 8.998 8.998 7.843 1.155 RESID 24 (L): N 118.082 118.082 117.973 0.109 RESID 24 (L): HA 3.896 3.896 3.669 0.227 RESID 24 (L): C 175.915 175.915 178.965 -3.050 RESID 24 (L): CA 55.787 55.787 57.719 -1.933 RESID 24 (L): CB 39.488 39.488 41.535 -2.047 RESID 24 (L): H 8.653 8.653 8.110 0.543 RESID 25 (S): N 113.414 113.414 115.962 -2.548 RESID 25 (S): HA 4.080 4.080 4.271 -0.191 RESID 25 (S): C 172.719 172.719 176.588 -3.869 RESID 25 (S): CA 61.220 61.220 62.370 -1.150 RESID 25 (S): CB 60.568 60.568 62.947 -2.379 RESID 25 (S): H 8.172 8.172 7.967 0.205 RESID 26 (T): N 117.783 117.783 120.335 -2.552 RESID 26 (T): HA 3.787 3.787 4.041 -0.254 RESID 26 (T): C 175.676 175.676 176.234 -0.558 RESID 26 (T): CA 65.563 65.563 67.278 -1.715 RESID 26 (T): CB 65.262 65.262 68.889 -3.627 RESID 26 (T): H 7.845 7.845 8.301 -0.456 RESID 27 (L): N 121.022 121.022 121.814 -0.792 RESID 27 (L): HA 3.891 3.891 3.948 -0.057 RESID 27 (L): C 175.676 175.676 178.414 -2.738 RESID 27 (L): CA 55.991 55.991 58.347 -2.356 RESID 27 (L): CB 39.194 39.194 41.341 -2.147 RESID 27 (L): H 8.053 8.053 7.767 0.286 RESID 28 (L): N 117.328 117.328 118.487 -1.159 RESID 28 (L): HA 4.040 4.040 3.883 0.157 RESID 28 (L): C 176.439 176.439 179.284 -2.845 RESID 28 (L): CA 55.847 55.847 57.706 -1.859 RESID 28 (L): CB 39.186 39.186 41.557 -2.371 RESID 28 (L): H 8.206 8.206 7.587 0.619 RESID 29 (L): N 119.596 119.596 119.526 0.070 RESID 29 (L): HA 4.173 4.173 3.883 0.290 RESID 29 (L): C 176.773 176.773 179.006 -2.233 RESID 29 (L): CA 55.943 55.943 58.025 -2.082 RESID 29 (L): CB 39.593 39.593 41.653 -2.060 RESID 29 (L): H 8.121 8.121 7.605 0.516 RESID 30 (V): N 118.438 118.438 119.050 -0.612 RESID 30 (V): HA 3.743 3.743 3.584 0.159 RESID 30 (V): C 175.294 175.294 178.418 -3.124 RESID 30 (V): CA 64.164 64.164 66.517 -2.353 RESID 30 (V): CB 29.137 29.137 30.983 -1.846 RESID 30 (V): H 8.429 8.429 8.036 0.393 RESID 31 (L): N 119.064 119.064 119.707 -0.643 RESID 31 (L): HA 4.158 4.158 3.870 0.288 RESID 31 (L): C 176.058 176.058 178.735 -2.677 RESID 31 (L): CA 55.204 55.204 57.968 -2.764 RESID 31 (L): CB 39.340 39.340 41.312 -1.972 RESID 31 (L): H 8.552 8.552 8.160 0.392 RESID 32 (N): HA 4.632 4.632 4.567 0.065 RESID 32 (N): H 8.148 8.148 7.812 0.336 RESID 33 (K): N 118.261 118.261 119.379 -1.118 RESID 33 (K): HA 4.334 4.334 4.192 0.142 RESID 33 (K): C 174.722 174.722 176.593 -1.871 RESID 33 (K): CA 54.918 54.918 57.008 -2.090 RESID 33 (K): CB 30.315 30.315 33.211 -2.896 RESID 33 (K): H 8.074 8.074 7.728 0.346 RESID 34 (A): N 120.974 120.974 119.500 1.474 RESID 34 (A): HA 4.381 4.381 4.070 0.311 RESID 34 (A): C 175.557 175.557 176.775 -1.218 RESID 34 (A): CA 50.859 50.859 52.910 -2.051 RESID 34 (A): CB 16.769 16.769 17.223 -0.454 RESID 34 (A): H 8.344 8.344 8.223 0.121 RESID 35 (G): N 105.444 105.444 107.183 -1.739 RESID 35 (G): C 171.431 171.431 172.599 -1.168 RESID 35 (G): CA 43.302 43.302 45.396 -2.094 RESID 35 (G): H 8.192 8.192 8.006 0.186 RESID 36 (R): N 119.296 119.296 121.163 -1.867 RESID 36 (R): HA 4.474 4.474 4.630 -0.156 RESID 36 (R): C 173.530 173.530 176.082 -2.552 RESID 36 (R): CA 53.566 53.566 55.264 -1.698 RESID 36 (R): CB 28.281 28.281 31.285 -3.004 RESID 36 (R): H 7.991 7.991 8.291 -0.300 RESID 37 (R): N 120.950 120.950 122.246 -1.296 RESID 37 (R): HA 4.460 4.460 4.297 0.163 RESID 37 (R): C 173.411 173.411 175.366 -1.955 RESID 37 (R): CA 53.772 53.772 56.046 -2.274 RESID 37 (R): CB 28.416 28.416 31.096 -2.679 RESID 37 (R): H 8.320 8.320 8.530 -0.210 RESID 38 (N): HA 4.806 4.806 4.810 -0.004 RESID 38 (N): C 171.383 171.383 174.747 -3.364 RESID 38 (N): CA 51.070 51.070 52.432 -1.362 N HA C CA CB H RESID 3 (K): 0.864 0.128 -1.957 -1.709 -1.952 0.701 RESID 4 (D): -1.747 -0.216 -2.695 -1.660 -3.661 0.010 RESID 5 (E): -0.462 -0.001 -2.903 -3.199 -1.853 -0.563 RESID 6 (T): -0.426 0.057 -1.983 -2.729 -2.668 0.306 RESID 7 (P): ----- -0.201 -1.488 -1.816 -3.018 ----- RESID 8 (F): 0.916 -0.212 -2.547 -2.509 -3.707 -0.509 RESID 9 (G): -5.386 ----- -2.845 -1.157 ----- -0.001 RESID 10 (V): -3.854 0.208 -4.642 -2.079 -1.380 -0.241 RESID 11 (S): 2.219 0.178 -3.547 -2.911 -1.578 -0.251 RESID 12 (V): -2.082 0.061 -3.279 -2.188 -2.292 0.924 RESID 13 (A): -0.387 0.008 -3.925 -1.664 -1.873 0.689 RESID 14 (V): -2.925 0.090 -2.753 -2.799 -2.444 -0.200 RESID 15 (G): -1.177 ----- -3.778 -1.739 ----- 0.395 RESID 16 (L): -2.188 0.346 -3.289 -2.127 -2.214 0.572 RESID 17 (A): 0.116 0.173 -2.749 -1.954 -2.338 0.586 RESID 18 (V): -0.900 0.072 -2.764 -1.526 -2.772 0.884 RESID 19 (F): -0.543 0.140 -3.031 -2.300 -2.424 0.519 RESID 20 (A): -0.822 -0.200 -2.883 -2.056 -2.673 0.540 RESID 21 (C): -2.638 0.052 ----- -2.629 ----- -0.167 RESID 22 (L): 1.715 0.176 -2.465 -2.314 -2.423 0.822 RESID 23 (F): 1.864 -0.041 -3.490 -1.466 -1.986 1.155 RESID 24 (L): 0.109 0.227 -3.050 -1.933 -2.047 0.543 RESID 25 (S): -2.548 -0.191 -3.869 -1.150 -2.379 0.205 RESID 26 (T): -2.552 -0.254 -0.558 -1.715 -3.627 -0.456 RESID 27 (L): -0.792 -0.057 -2.738 -2.356 -2.147 0.286 RESID 28 (L): -1.159 0.157 -2.845 -1.859 -2.371 0.619 RESID 29 (L): 0.070 0.290 -2.233 -2.082 -2.060 0.516 RESID 30 (V): -0.612 0.159 -3.124 -2.353 -1.846 0.393 RESID 31 (L): -0.643 0.288 -2.677 -2.764 -1.972 0.392 RESID 32 (N): ----- 0.065 ----- ----- ----- 0.336 RESID 33 (K): -1.118 0.142 -1.871 -2.090 -2.896 0.346 RESID 34 (A): 1.474 0.311 -1.218 -2.051 -0.454 0.121 RESID 35 (G): -1.739 ----- -1.168 -2.094 ----- 0.186 RESID 36 (R): -1.867 -0.156 -2.552 -1.698 -3.004 -0.300 RESID 37 (R): -1.296 0.163 -1.955 -2.274 -2.679 -0.210 RESID 38 (N): ----- -0.004 -3.364 -1.362 ----- ----- DATA CS_STAT_INFO N RMS: 1.868 ppm Count: 34 Average Difference: 0.846 +/- 1.690 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 39 Average Difference: -0.062 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 2.840 ppm Count: 34 Average Difference: 2.713 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 2.121 ppm Count: 35 Average Difference: 2.066 +/- 0.488 ppm DATA CS_STAT_INFO CB RMS: 2.451 ppm Count: 30 Average Difference: 2.358 +/- 0.680 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 35 Average Difference: -0.273 +/- 0.434 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 124.356 -1.254 RESID 2 (K): H 8.483 8.483 8.517 -0.034 RESID 3 (K): N 123.206 123.206 123.228 -0.022 RESID 3 (K): HA 4.364 4.364 4.336 0.028 RESID 3 (K): C 173.506 173.506 175.900 -2.394 RESID 3 (K): CA 54.569 54.569 56.464 -1.895 RESID 3 (K): CB 30.685 30.685 32.788 -2.103 RESID 3 (K): H 8.609 8.609 8.653 -0.044 RESID 4 (D): N 120.271 120.271 120.023 0.248 RESID 4 (D): HA 4.706 4.706 4.576 0.130 RESID 4 (D): C 173.339 173.339 176.027 -2.688 RESID 4 (D): CA 52.055 52.055 53.939 -1.884 RESID 4 (D): CB 38.662 38.662 41.426 -2.764 RESID 4 (D): H 8.420 8.420 8.023 0.397 RESID 5 (E): N 120.404 120.404 122.187 -1.783 RESID 5 (E): HA 4.516 4.516 4.344 0.172 RESID 5 (E): C 173.506 173.506 176.464 -2.958 RESID 5 (E): CA 53.808 53.808 57.210 -3.402 RESID 5 (E): CB 28.434 28.434 30.185 -1.751 RESID 5 (E): H 8.177 8.177 8.786 -0.609 RESID 6 (T): N 117.433 117.433 116.627 0.806 RESID 6 (T): HA 4.649 4.649 4.467 0.182 RESID 6 (T): C 170.644 170.644 172.191 -1.547 RESID 6 (T): CA 57.823 57.823 59.744 -1.921 RESID 6 (T): CB 67.184 67.184 69.823 -2.639 RESID 6 (T): H 8.314 8.314 7.830 0.484 RESID 7 (P): HA 4.569 4.569 4.564 0.005 RESID 7 (P): C 173.983 173.983 176.113 -2.130 RESID 7 (P): CA 60.843 60.843 62.565 -1.722 RESID 7 (P): CB 29.556 29.556 32.715 -3.159 RESID 8 (F): N 119.597 119.597 119.220 0.377 RESID 8 (F): HA 4.612 4.612 4.550 0.062 RESID 8 (F): C 173.291 173.291 177.601 -4.310 RESID 8 (F): CA 56.320 56.320 58.701 -2.381 RESID 8 (F): CB 37.156 37.156 39.124 -1.968 RESID 8 (F): H 8.381 8.381 8.511 -0.130 RESID 9 (G): N 107.586 107.586 109.668 -2.082 RESID 9 (G): C 171.741 171.741 174.594 -2.853 RESID 9 (G): CA 43.719 43.719 44.338 -0.619 RESID 9 (G): H 8.557 8.557 8.713 -0.156 RESID 10 (V): N 118.248 118.248 123.559 -5.311 RESID 10 (V): HA 3.984 3.984 3.713 0.271 RESID 10 (V): C 173.124 173.124 177.390 -4.266 RESID 10 (V): CA 62.233 62.233 65.356 -3.123 RESID 10 (V): CB 30.351 30.351 31.610 -1.259 RESID 10 (V): H 7.970 7.970 7.490 0.480 RESID 11 (S): N 116.602 116.602 115.439 1.163 RESID 11 (S): HA 4.339 4.339 4.200 0.139 RESID 11 (S): C 172.929 172.929 176.552 -3.623 RESID 11 (S): CA 58.493 58.493 61.670 -3.177 RESID 11 (S): CB 60.928 60.928 62.959 -2.031 RESID 11 (S): H 8.180 8.180 8.722 -0.542 RESID 12 (V): N 121.016 121.016 121.390 -0.374 RESID 12 (V): HA 3.728 3.728 3.794 -0.066 RESID 12 (V): C 174.197 174.197 177.765 -3.568 RESID 12 (V): CA 63.881 63.881 65.132 -1.251 RESID 12 (V): CB 29.115 29.115 31.122 -2.007 RESID 12 (V): H 8.356 8.356 7.800 0.556 RESID 13 (A): N 121.087 121.087 122.309 -1.222 RESID 13 (A): HA 4.066 4.066 4.049 0.017 RESID 13 (A): C 176.105 176.105 180.070 -3.965 RESID 13 (A): CA 53.461 53.461 55.336 -1.875 RESID 13 (A): CB 16.246 16.246 18.285 -2.039 RESID 13 (A): H 8.162 8.162 7.794 0.368 RESID 14 (V): N 115.686 115.686 118.797 -3.111 RESID 14 (V): HA 3.669 3.669 3.666 0.003 RESID 14 (V): C 175.247 175.247 178.170 -2.923 RESID 14 (V): CA 64.315 64.315 66.334 -2.019 RESID 14 (V): CB 29.199 29.199 31.272 -2.073 RESID 14 (V): H 8.175 8.175 8.340 -0.165 RESID 15 (G): N 106.431 106.431 107.488 -1.057 RESID 15 (G): C 172.266 172.266 176.224 -3.958 RESID 15 (G): CA 45.494 45.494 47.287 -1.793 RESID 15 (G): H 8.465 8.465 7.973 0.492 RESID 16 (L): N 120.605 120.605 122.805 -2.200 RESID 16 (L): HA 4.222 4.222 3.873 0.349 RESID 16 (L): C 175.676 175.676 178.959 -3.283 RESID 16 (L): CA 55.691 55.691 57.806 -2.115 RESID 16 (L): CB 39.529 39.529 41.746 -2.217 RESID 16 (L): H 8.764 8.764 8.216 0.548 RESID 17 (A): N 121.535 121.535 121.676 -0.141 RESID 17 (A): HA 4.127 4.127 3.960 0.167 RESID 17 (A): C 176.892 176.892 179.653 -2.761 RESID 17 (A): CA 53.317 53.317 55.389 -2.072 RESID 17 (A): CB 15.647 15.647 18.027 -2.380 RESID 17 (A): H 8.315 8.315 7.807 0.508 RESID 18 (V): N 118.055 118.055 118.971 -0.916 RESID 18 (V): HA 3.592 3.592 3.656 -0.064 RESID 18 (V): C 175.271 175.271 178.128 -2.857 RESID 18 (V): CA 64.999 64.999 65.640 -0.641 RESID 18 (V): CB 28.838 28.838 30.919 -2.082 RESID 18 (V): H 8.687 8.687 7.858 0.829 RESID 19 (F): N 119.235 119.235 120.180 -0.945 RESID 19 (F): HA 4.167 4.167 4.019 0.148 RESID 19 (F): C 174.197 174.197 177.153 -2.956 RESID 19 (F): CA 59.852 59.852 62.299 -2.447 RESID 19 (F): CB 36.490 36.490 38.811 -2.321 RESID 19 (F): H 8.622 8.622 8.124 0.498 RESID 20 (A): N 120.852 120.852 121.676 -0.824 RESID 20 (A): HA 3.936 3.936 4.134 -0.198 RESID 20 (A): C 176.558 176.558 179.451 -2.893 RESID 20 (A): CA 53.352 53.352 55.404 -2.052 RESID 20 (A): CB 15.324 15.324 17.999 -2.675 RESID 20 (A): H 9.059 9.059 8.532 0.527 RESID 21 (C): N 115.298 115.298 118.020 -2.722 RESID 21 (C): HA 4.141 4.141 4.095 0.046 RESID 21 (C): CA 61.968 61.968 64.592 -2.624 RESID 21 (C): H 8.311 8.311 8.476 -0.165 RESID 22 (L): N 122.447 122.447 120.821 1.626 RESID 22 (L): HA 4.077 4.077 3.904 0.173 RESID 22 (L): C 176.153 176.153 178.665 -2.512 RESID 22 (L): CA 55.797 55.797 57.916 -2.119 RESID 22 (L): CB 39.312 39.312 41.683 -2.371 RESID 22 (L): H 8.607 8.607 7.796 0.811 RESID 23 (F): N 122.153 122.153 120.335 1.818 RESID 23 (F): HA 4.041 4.041 4.081 -0.040 RESID 23 (F): C 173.959 173.959 177.485 -3.526 RESID 23 (F): CA 59.055 59.055 60.537 -1.482 RESID 23 (F): CB 36.704 36.704 38.679 -1.975 RESID 23 (F): H 8.998 8.998 7.915 1.083 RESID 24 (L): N 118.082 118.082 117.972 0.110 RESID 24 (L): HA 3.896 3.896 3.664 0.232 RESID 24 (L): C 175.915 175.915 178.953 -3.038 RESID 24 (L): CA 55.787 55.787 57.706 -1.919 RESID 24 (L): CB 39.488 39.488 41.520 -2.032 RESID 24 (L): H 8.653 8.653 8.090 0.563 RESID 25 (S): N 113.414 113.414 115.671 -2.257 RESID 25 (S): HA 4.080 4.080 4.251 -0.171 RESID 25 (S): C 172.719 172.719 176.671 -3.952 RESID 25 (S): CA 61.220 61.220 62.306 -1.086 RESID 25 (S): CB 60.568 60.568 62.981 -2.413 RESID 25 (S): H 8.172 8.172 7.974 0.198 RESID 26 (T): N 117.783 117.783 120.034 -2.251 RESID 26 (T): HA 3.787 3.787 4.049 -0.262 RESID 26 (T): C 175.676 175.676 176.311 -0.635 RESID 26 (T): CA 65.563 65.563 67.267 -1.704 RESID 26 (T): CB 65.262 65.262 68.974 -3.712 RESID 26 (T): H 7.845 7.845 8.303 -0.458 RESID 27 (L): N 121.022 121.022 121.980 -0.958 RESID 27 (L): HA 3.891 3.891 3.962 -0.071 RESID 27 (L): C 175.676 175.676 178.620 -2.944 RESID 27 (L): CA 55.991 55.991 58.245 -2.254 RESID 27 (L): CB 39.194 39.194 41.386 -2.192 RESID 27 (L): H 8.053 8.053 7.786 0.267 RESID 28 (L): N 117.328 117.328 118.581 -1.253 RESID 28 (L): HA 4.040 4.040 3.880 0.160 RESID 28 (L): C 176.439 176.439 179.274 -2.835 RESID 28 (L): CA 55.847 55.847 57.738 -1.891 RESID 28 (L): CB 39.186 39.186 41.577 -2.391 RESID 28 (L): H 8.206 8.206 7.594 0.612 RESID 29 (L): N 119.596 119.596 119.398 0.198 RESID 29 (L): HA 4.173 4.173 3.883 0.290 RESID 29 (L): C 176.773 176.773 179.074 -2.301 RESID 29 (L): CA 55.943 55.943 57.982 -2.039 RESID 29 (L): CB 39.593 39.593 41.653 -2.060 RESID 29 (L): H 8.121 8.121 7.615 0.506 RESID 30 (V): N 118.438 118.438 119.134 -0.696 RESID 30 (V): HA 3.743 3.743 3.589 0.154 RESID 30 (V): C 175.294 175.294 178.294 -3.000 RESID 30 (V): CA 64.164 64.164 66.402 -2.238 RESID 30 (V): CB 29.137 29.137 31.055 -1.918 RESID 30 (V): H 8.429 8.429 7.958 0.471 RESID 31 (L): N 119.064 119.064 119.498 -0.434 RESID 31 (L): HA 4.158 4.158 3.859 0.299 RESID 31 (L): C 176.058 176.058 179.188 -3.130 RESID 31 (L): CA 55.204 55.204 58.015 -2.811 RESID 31 (L): CB 39.340 39.340 41.303 -1.963 RESID 31 (L): H 8.552 8.552 8.243 0.309 RESID 32 (N): HA 4.632 4.632 4.568 0.064 RESID 32 (N): H 8.148 8.148 7.854 0.294 RESID 33 (K): N 118.261 118.261 118.486 -0.225 RESID 33 (K): HA 4.334 4.334 4.211 0.123 RESID 33 (K): C 174.722 174.722 176.320 -1.598 RESID 33 (K): CA 54.918 54.918 57.221 -2.303 RESID 33 (K): CB 30.315 30.315 33.132 -2.817 RESID 33 (K): H 8.074 8.074 7.664 0.410 RESID 34 (A): N 120.974 120.974 120.102 0.872 RESID 34 (A): HA 4.381 4.381 4.066 0.315 RESID 34 (A): C 175.557 175.557 177.633 -2.076 RESID 34 (A): CA 50.859 50.859 52.400 -1.541 RESID 34 (A): CB 16.769 16.769 17.136 -0.367 RESID 34 (A): H 8.344 8.344 7.846 0.498 RESID 35 (G): N 105.444 105.444 106.245 -0.801 RESID 35 (G): C 171.431 171.431 173.429 -1.998 RESID 35 (G): CA 43.302 43.302 44.788 -1.486 RESID 35 (G): H 8.192 8.192 8.115 0.077 RESID 36 (R): N 119.296 119.296 122.354 -3.058 RESID 36 (R): HA 4.474 4.474 4.399 0.075 RESID 36 (R): C 173.530 173.530 176.454 -2.924 RESID 36 (R): CA 53.566 53.566 55.615 -2.049 RESID 36 (R): CB 28.281 28.281 31.057 -2.776 RESID 36 (R): H 7.991 7.991 8.420 -0.429 RESID 37 (R): N 120.950 120.950 122.672 -1.722 RESID 37 (R): HA 4.460 4.460 4.479 -0.019 RESID 37 (R): C 173.411 173.411 175.860 -2.449 RESID 37 (R): CA 53.772 53.772 56.000 -2.228 RESID 37 (R): CB 28.416 28.416 30.869 -2.453 RESID 37 (R): H 8.320 8.320 8.521 -0.201 RESID 38 (N): HA 4.806 4.806 4.693 0.113 RESID 38 (N): C 171.383 171.383 174.911 -3.528 RESID 38 (N): CA 51.070 51.070 53.766 -2.696 N HA C CA CB H RESID 3 (K): -0.022 0.028 -2.394 -1.895 -2.103 -0.044 RESID 4 (D): 0.248 0.130 -2.688 -1.884 -2.764 0.397 RESID 5 (E): -1.783 0.172 -2.958 -3.402 -1.751 -0.609 RESID 6 (T): 0.806 0.182 -1.547 -1.921 -2.639 0.484 RESID 7 (P): ----- 0.005 -2.130 -1.722 -3.159 ----- RESID 8 (F): 0.377 0.062 -4.310 -2.381 -1.968 -0.130 RESID 9 (G): -2.082 ----- -2.853 -0.619 ----- -0.156 RESID 10 (V): -5.311 0.271 -4.266 -3.123 -1.259 0.480 RESID 11 (S): 1.163 0.139 -3.623 -3.177 -2.031 -0.542 RESID 12 (V): -0.374 -0.066 -3.568 -1.251 -2.007 0.556 RESID 13 (A): -1.222 0.017 -3.965 -1.875 -2.039 0.368 RESID 14 (V): -3.111 0.003 -2.923 -2.019 -2.073 -0.165 RESID 15 (G): -1.057 ----- -3.958 -1.793 ----- 0.492 RESID 16 (L): -2.200 0.349 -3.283 -2.115 -2.217 0.548 RESID 17 (A): -0.141 0.167 -2.761 -2.072 -2.380 0.508 RESID 18 (V): -0.916 -0.064 -2.857 -0.641 -2.082 0.829 RESID 19 (F): -0.945 0.148 -2.956 -2.447 -2.321 0.498 RESID 20 (A): -0.824 -0.198 -2.893 -2.052 -2.675 0.527 RESID 21 (C): -2.722 0.046 ----- -2.624 ----- -0.165 RESID 22 (L): 1.626 0.173 -2.512 -2.119 -2.371 0.811 RESID 23 (F): 1.818 -0.040 -3.526 -1.482 -1.975 1.083 RESID 24 (L): 0.110 0.232 -3.038 -1.919 -2.032 0.563 RESID 25 (S): -2.257 -0.171 -3.952 -1.086 -2.413 0.198 RESID 26 (T): -2.251 -0.262 -0.635 -1.704 -3.712 -0.458 RESID 27 (L): -0.958 -0.071 -2.944 -2.254 -2.192 0.267 RESID 28 (L): -1.253 0.160 -2.835 -1.891 -2.391 0.612 RESID 29 (L): 0.198 0.290 -2.301 -2.039 -2.060 0.506 RESID 30 (V): -0.696 0.154 -3.000 -2.238 -1.918 0.471 RESID 31 (L): -0.434 0.299 -3.130 -2.811 -1.963 0.309 RESID 32 (N): ----- 0.064 ----- ----- ----- 0.294 RESID 33 (K): -0.225 0.123 -1.598 -2.303 -2.817 0.410 RESID 34 (A): 0.872 0.315 -2.076 -1.541 -0.367 0.498 RESID 35 (G): -0.801 ----- -1.998 -1.486 ----- 0.077 RESID 36 (R): -3.058 0.075 -2.924 -2.049 -2.776 -0.429 RESID 37 (R): -1.722 -0.019 -2.449 -2.228 -2.453 -0.201 RESID 38 (N): ----- 0.113 -3.528 -2.696 ----- ----- DATA CS_STAT_INFO N RMS: 1.712 ppm Count: 34 Average Difference: 0.894 +/- 1.482 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 39 Average Difference: -0.087 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 2.998 ppm Count: 34 Average Difference: 2.894 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 35 Average Difference: 2.025 +/- 0.617 ppm DATA CS_STAT_INFO CB RMS: 2.302 ppm Count: 30 Average Difference: 2.230 +/- 0.579 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 35 Average Difference: -0.253 +/- 0.411 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 122.752 0.350 RESID 2 (K): H 8.483 8.483 8.026 0.457 RESID 3 (K): N 123.206 123.206 124.789 -1.583 RESID 3 (K): HA 4.364 4.364 4.379 -0.015 RESID 3 (K): C 173.506 173.506 175.987 -2.481 RESID 3 (K): CA 54.569 54.569 56.672 -2.103 RESID 3 (K): CB 30.685 30.685 32.354 -1.669 RESID 3 (K): H 8.609 8.609 8.507 0.102 RESID 4 (D): N 120.271 120.271 123.318 -3.047 RESID 4 (D): HA 4.706 4.706 4.805 -0.099 RESID 4 (D): C 173.339 173.339 174.810 -1.471 RESID 4 (D): CA 52.055 52.055 53.728 -1.673 RESID 4 (D): CB 38.662 38.662 42.661 -3.999 RESID 4 (D): H 8.420 8.420 8.338 0.082 RESID 5 (E): N 120.404 120.404 118.426 1.978 RESID 5 (E): HA 4.516 4.516 4.557 -0.041 RESID 5 (E): C 173.506 173.506 175.339 -1.833 RESID 5 (E): CA 53.808 53.808 56.298 -2.490 RESID 5 (E): CB 28.434 28.434 29.632 -1.198 RESID 5 (E): H 8.177 8.177 8.704 -0.527 RESID 6 (T): N 117.433 117.433 119.494 -2.061 RESID 6 (T): HA 4.649 4.649 4.529 0.120 RESID 6 (T): C 170.644 170.644 172.501 -1.857 RESID 6 (T): CA 57.823 57.823 59.759 -1.936 RESID 6 (T): CB 67.184 67.184 69.676 -2.492 RESID 6 (T): H 8.314 8.314 8.220 0.094 RESID 7 (P): HA 4.569 4.569 4.408 0.161 RESID 7 (P): C 173.983 173.983 175.249 -1.266 RESID 7 (P): CA 60.843 60.843 62.961 -2.118 RESID 7 (P): CB 29.556 29.556 31.919 -2.363 RESID 8 (F): N 119.597 119.597 121.921 -2.324 RESID 8 (F): HA 4.612 4.612 4.493 0.119 RESID 8 (F): C 173.291 173.291 175.566 -2.275 RESID 8 (F): CA 56.320 56.320 57.587 -1.267 RESID 8 (F): CB 37.156 37.156 40.623 -3.467 RESID 8 (F): H 8.381 8.381 8.184 0.197 RESID 9 (G): N 107.586 107.586 114.609 -7.023 RESID 9 (G): C 171.741 171.741 174.505 -2.764 RESID 9 (G): CA 43.719 43.719 44.587 -0.868 RESID 9 (G): H 8.557 8.557 8.591 -0.034 RESID 10 (V): N 118.248 118.248 125.534 -7.286 RESID 10 (V): HA 3.984 3.984 3.820 0.164 RESID 10 (V): C 173.124 173.124 177.345 -4.221 RESID 10 (V): CA 62.233 62.233 64.272 -2.039 RESID 10 (V): CB 30.351 30.351 32.167 -1.816 RESID 10 (V): H 7.970 7.970 8.332 -0.362 RESID 11 (S): N 116.602 116.602 115.641 0.961 RESID 11 (S): HA 4.339 4.339 4.239 0.100 RESID 11 (S): C 172.929 172.929 176.496 -3.567 RESID 11 (S): CA 58.493 58.493 61.176 -2.683 RESID 11 (S): CB 60.928 60.928 62.811 -1.883 RESID 11 (S): H 8.180 8.180 8.315 -0.135 RESID 12 (V): N 121.016 121.016 120.537 0.479 RESID 12 (V): HA 3.728 3.728 3.762 -0.034 RESID 12 (V): C 174.197 174.197 177.149 -2.952 RESID 12 (V): CA 63.881 63.881 65.066 -1.185 RESID 12 (V): CB 29.115 29.115 31.715 -2.600 RESID 12 (V): H 8.356 8.356 7.951 0.405 RESID 13 (A): N 121.087 121.087 122.361 -1.274 RESID 13 (A): HA 4.066 4.066 4.052 0.014 RESID 13 (A): C 176.105 176.105 180.020 -3.915 RESID 13 (A): CA 53.461 53.461 55.289 -1.828 RESID 13 (A): CB 16.246 16.246 18.192 -1.946 RESID 13 (A): H 8.162 8.162 7.592 0.570 RESID 14 (V): N 115.686 115.686 118.698 -3.012 RESID 14 (V): HA 3.669 3.669 3.629 0.040 RESID 14 (V): C 175.247 175.247 178.199 -2.952 RESID 14 (V): CA 64.315 64.315 66.823 -2.508 RESID 14 (V): CB 29.199 29.199 31.027 -1.828 RESID 14 (V): H 8.175 8.175 8.648 -0.473 RESID 15 (G): N 106.431 106.431 107.928 -1.497 RESID 15 (G): C 172.266 172.266 176.411 -4.145 RESID 15 (G): CA 45.494 45.494 47.296 -1.802 RESID 15 (G): H 8.465 8.465 7.779 0.686 RESID 16 (L): N 120.605 120.605 122.767 -2.162 RESID 16 (L): HA 4.222 4.222 3.887 0.335 RESID 16 (L): C 175.676 175.676 178.988 -3.312 RESID 16 (L): CA 55.691 55.691 57.751 -2.060 RESID 16 (L): CB 39.529 39.529 41.754 -2.225 RESID 16 (L): H 8.764 8.764 8.291 0.473 RESID 17 (A): N 121.535 121.535 121.551 -0.016 RESID 17 (A): HA 4.127 4.127 3.957 0.170 RESID 17 (A): C 176.892 176.892 179.611 -2.719 RESID 17 (A): CA 53.317 53.317 55.298 -1.981 RESID 17 (A): CB 15.647 15.647 17.989 -2.342 RESID 17 (A): H 8.315 8.315 7.867 0.448 RESID 18 (V): N 118.055 118.055 119.070 -1.015 RESID 18 (V): HA 3.592 3.592 3.526 0.066 RESID 18 (V): C 175.271 175.271 177.989 -2.718 RESID 18 (V): CA 64.999 64.999 66.745 -1.746 RESID 18 (V): CB 28.838 28.838 31.653 -2.815 RESID 18 (V): H 8.687 8.687 7.922 0.765 RESID 19 (F): N 119.235 119.235 119.704 -0.469 RESID 19 (F): HA 4.167 4.167 4.022 0.145 RESID 19 (F): C 174.197 174.197 177.187 -2.990 RESID 19 (F): CA 59.852 59.852 62.136 -2.284 RESID 19 (F): CB 36.490 36.490 38.910 -2.420 RESID 19 (F): H 8.622 8.622 8.064 0.558 RESID 20 (A): N 120.852 120.852 121.669 -0.817 RESID 20 (A): HA 3.936 3.936 4.135 -0.199 RESID 20 (A): C 176.558 176.558 179.423 -2.865 RESID 20 (A): CA 53.352 53.352 55.414 -2.062 RESID 20 (A): CB 15.324 15.324 18.001 -2.677 RESID 20 (A): H 9.059 9.059 8.533 0.526 RESID 21 (C): N 115.298 115.298 117.973 -2.675 RESID 21 (C): HA 4.141 4.141 4.092 0.049 RESID 21 (C): CA 61.968 61.968 64.612 -2.644 RESID 21 (C): H 8.311 8.311 8.466 -0.155 RESID 22 (L): N 122.447 122.447 120.827 1.620 RESID 22 (L): HA 4.077 4.077 3.899 0.178 RESID 22 (L): C 176.153 176.153 178.596 -2.443 RESID 22 (L): CA 55.797 55.797 57.911 -2.114 RESID 22 (L): CB 39.312 39.312 41.663 -2.351 RESID 22 (L): H 8.607 8.607 7.818 0.789 RESID 23 (F): N 122.153 122.153 120.368 1.785 RESID 23 (F): HA 4.041 4.041 4.070 -0.029 RESID 23 (F): C 173.959 173.959 177.477 -3.518 RESID 23 (F): CA 59.055 59.055 60.545 -1.490 RESID 23 (F): CB 36.704 36.704 38.630 -1.926 RESID 23 (F): H 8.998 8.998 7.838 1.160 RESID 24 (L): N 118.082 118.082 118.012 0.070 RESID 24 (L): HA 3.896 3.896 3.609 0.287 RESID 24 (L): C 175.915 175.915 178.933 -3.018 RESID 24 (L): CA 55.787 55.787 57.886 -2.099 RESID 24 (L): CB 39.488 39.488 41.511 -2.023 RESID 24 (L): H 8.653 8.653 8.111 0.542 RESID 25 (S): N 113.414 113.414 115.788 -2.374 RESID 25 (S): HA 4.080 4.080 4.219 -0.139 RESID 25 (S): C 172.719 172.719 176.601 -3.882 RESID 25 (S): CA 61.220 61.220 62.265 -1.045 RESID 25 (S): CB 60.568 60.568 62.984 -2.417 RESID 25 (S): H 8.172 8.172 7.946 0.226 RESID 26 (T): N 117.783 117.783 119.929 -2.146 RESID 26 (T): HA 3.787 3.787 4.064 -0.277 RESID 26 (T): C 175.676 175.676 176.244 -0.568 RESID 26 (T): CA 65.563 65.563 66.282 -0.719 RESID 26 (T): CB 65.262 65.262 68.638 -3.376 RESID 26 (T): H 7.845 7.845 8.352 -0.507 RESID 27 (L): N 121.022 121.022 121.443 -0.421 RESID 27 (L): HA 3.891 3.891 3.918 -0.027 RESID 27 (L): C 175.676 175.676 178.520 -2.844 RESID 27 (L): CA 55.991 55.991 58.291 -2.300 RESID 27 (L): CB 39.194 39.194 41.276 -2.083 RESID 27 (L): H 8.053 8.053 7.792 0.261 RESID 28 (L): N 117.328 117.328 118.661 -1.333 RESID 28 (L): HA 4.040 4.040 3.871 0.169 RESID 28 (L): C 176.439 176.439 179.323 -2.884 RESID 28 (L): CA 55.847 55.847 57.734 -1.887 RESID 28 (L): CB 39.186 39.186 41.556 -2.370 RESID 28 (L): H 8.206 8.206 7.597 0.609 RESID 29 (L): N 119.596 119.596 119.048 0.548 RESID 29 (L): HA 4.173 4.173 3.912 0.261 RESID 29 (L): C 176.773 176.773 178.998 -2.225 RESID 29 (L): CA 55.943 55.943 57.954 -2.011 RESID 29 (L): CB 39.593 39.593 41.666 -2.073 RESID 29 (L): H 8.121 8.121 7.697 0.424 RESID 30 (V): N 118.438 118.438 119.912 -1.474 RESID 30 (V): HA 3.743 3.743 3.623 0.120 RESID 30 (V): C 175.294 175.294 177.792 -2.498 RESID 30 (V): CA 64.164 64.164 67.077 -2.913 RESID 30 (V): CB 29.137 29.137 31.481 -2.344 RESID 30 (V): H 8.429 8.429 7.616 0.813 RESID 31 (L): N 119.064 119.064 118.634 0.430 RESID 31 (L): HA 4.158 4.158 3.908 0.250 RESID 31 (L): C 176.058 176.058 178.590 -2.532 RESID 31 (L): CA 55.204 55.204 57.594 -2.390 RESID 31 (L): CB 39.340 39.340 41.143 -1.803 RESID 31 (L): H 8.552 8.552 7.998 0.554 RESID 32 (N): HA 4.632 4.632 4.552 0.080 RESID 32 (N): H 8.148 8.148 7.776 0.372 RESID 33 (K): N 118.261 118.261 120.808 -2.547 RESID 33 (K): HA 4.334 4.334 4.091 0.243 RESID 33 (K): C 174.722 174.722 176.223 -1.501 RESID 33 (K): CA 54.918 54.918 58.290 -3.372 RESID 33 (K): CB 30.315 30.315 33.163 -2.848 RESID 33 (K): H 8.074 8.074 8.038 0.036 RESID 34 (A): N 120.974 120.974 119.405 1.569 RESID 34 (A): HA 4.381 4.381 4.532 -0.151 RESID 34 (A): C 175.557 175.557 176.602 -1.045 RESID 34 (A): CA 50.859 50.859 52.265 -1.406 RESID 34 (A): CB 16.769 16.769 20.191 -3.422 RESID 34 (A): H 8.344 8.344 7.635 0.709 RESID 35 (G): N 105.444 105.444 110.885 -5.441 RESID 35 (G): C 171.431 171.431 173.846 -2.415 RESID 35 (G): CA 43.302 43.302 45.152 -1.850 RESID 35 (G): H 8.192 8.192 8.662 -0.470 RESID 36 (R): N 119.296 119.296 120.804 -1.508 RESID 36 (R): HA 4.474 4.474 4.508 -0.034 RESID 36 (R): C 173.530 173.530 175.832 -2.302 RESID 36 (R): CA 53.566 53.566 55.626 -2.060 RESID 36 (R): CB 28.281 28.281 31.101 -2.820 RESID 36 (R): H 7.991 7.991 7.365 0.626 RESID 37 (R): N 120.950 120.950 122.861 -1.911 RESID 37 (R): HA 4.460 4.460 4.586 -0.126 RESID 37 (R): C 173.411 173.411 175.253 -1.842 RESID 37 (R): CA 53.772 53.772 55.309 -1.538 RESID 37 (R): CB 28.416 28.416 32.592 -4.176 RESID 37 (R): H 8.320 8.320 8.509 -0.189 RESID 38 (N): HA 4.806 4.806 4.819 -0.013 RESID 38 (N): C 171.383 171.383 174.913 -3.530 RESID 38 (N): CA 51.070 51.070 52.812 -1.742 N HA C CA CB H RESID 3 (K): -1.583 -0.015 -2.481 -2.103 -1.669 0.102 RESID 4 (D): -3.047 -0.099 -1.471 -1.673 -3.999 0.082 RESID 5 (E): 1.978 -0.041 -1.833 -2.490 -1.198 -0.527 RESID 6 (T): -2.061 0.120 -1.857 -1.936 -2.492 0.094 RESID 7 (P): ----- 0.161 -1.266 -2.118 -2.363 ----- RESID 8 (F): -2.324 0.119 -2.275 -1.267 -3.467 0.197 RESID 9 (G): -7.023 ----- -2.764 -0.868 ----- -0.034 RESID 10 (V): -7.286 0.164 -4.221 -2.039 -1.816 -0.362 RESID 11 (S): 0.961 0.100 -3.567 -2.683 -1.883 -0.135 RESID 12 (V): 0.479 -0.034 -2.952 -1.185 -2.600 0.405 RESID 13 (A): -1.274 0.014 -3.915 -1.828 -1.946 0.570 RESID 14 (V): -3.012 0.040 -2.952 -2.508 -1.828 -0.473 RESID 15 (G): -1.497 ----- -4.145 -1.802 ----- 0.686 RESID 16 (L): -2.162 0.335 -3.312 -2.060 -2.225 0.473 RESID 17 (A): -0.016 0.170 -2.719 -1.981 -2.342 0.448 RESID 18 (V): -1.015 0.066 -2.718 -1.746 -2.815 0.765 RESID 19 (F): -0.469 0.145 -2.990 -2.284 -2.420 0.558 RESID 20 (A): -0.817 -0.199 -2.865 -2.062 -2.677 0.526 RESID 21 (C): -2.675 0.049 ----- -2.644 ----- -0.155 RESID 22 (L): 1.620 0.178 -2.443 -2.114 -2.351 0.789 RESID 23 (F): 1.785 -0.029 -3.518 -1.490 -1.926 1.160 RESID 24 (L): 0.070 0.287 -3.018 -2.099 -2.023 0.542 RESID 25 (S): -2.374 -0.139 -3.882 -1.045 -2.417 0.226 RESID 26 (T): -2.146 -0.277 -0.568 -0.719 -3.376 -0.507 RESID 27 (L): -0.421 -0.027 -2.844 -2.300 -2.083 0.261 RESID 28 (L): -1.333 0.169 -2.884 -1.887 -2.370 0.609 RESID 29 (L): 0.548 0.261 -2.225 -2.011 -2.073 0.424 RESID 30 (V): -1.474 0.120 -2.498 -2.913 -2.344 0.813 RESID 31 (L): 0.430 0.250 -2.532 -2.390 -1.803 0.554 RESID 32 (N): ----- 0.080 ----- ----- ----- 0.372 RESID 33 (K): -2.547 0.243 -1.501 -3.372 -2.848 0.036 RESID 34 (A): 1.569 -0.151 -1.045 -1.406 -3.422 0.709 RESID 35 (G): -5.441 ----- -2.415 -1.850 ----- -0.470 RESID 36 (R): -1.508 -0.034 -2.302 -2.060 -2.820 0.626 RESID 37 (R): -1.911 -0.126 -1.842 -1.538 -4.176 -0.189 RESID 38 (N): ----- -0.013 -3.530 -1.742 ----- ----- DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 34 Average Difference: 1.342 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 39 Average Difference: -0.062 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 2.766 ppm Count: 34 Average Difference: 2.628 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 35 Average Difference: 1.949 +/- 0.558 ppm DATA CS_STAT_INFO CB RMS: 2.549 ppm Count: 30 Average Difference: 2.459 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 35 Average Difference: -0.275 +/- 0.431 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 120.994 2.108 RESID 2 (K): H 8.483 8.483 8.109 0.374 RESID 3 (K): N 123.206 123.206 121.898 1.308 RESID 3 (K): HA 4.364 4.364 4.513 -0.149 RESID 3 (K): C 173.506 173.506 174.820 -1.314 RESID 3 (K): CA 54.569 54.569 56.548 -1.979 RESID 3 (K): CB 30.685 30.685 33.099 -2.414 RESID 3 (K): H 8.609 8.609 7.784 0.825 RESID 4 (D): N 120.271 120.271 122.098 -1.827 RESID 4 (D): HA 4.706 4.706 4.781 -0.075 RESID 4 (D): C 173.339 173.339 174.729 -1.390 RESID 4 (D): CA 52.055 52.055 54.344 -2.289 RESID 4 (D): CB 38.662 38.662 42.620 -3.958 RESID 4 (D): H 8.420 8.420 8.383 0.037 RESID 5 (E): N 120.404 120.404 121.787 -1.383 RESID 5 (E): HA 4.516 4.516 4.538 -0.022 RESID 5 (E): C 173.506 173.506 174.911 -1.405 RESID 5 (E): CA 53.808 53.808 56.730 -2.922 RESID 5 (E): CB 28.434 28.434 30.321 -1.887 RESID 5 (E): H 8.177 8.177 8.782 -0.605 RESID 6 (T): N 117.433 117.433 118.568 -1.135 RESID 6 (T): HA 4.649 4.649 4.629 0.020 RESID 6 (T): C 170.644 170.644 172.125 -1.481 RESID 6 (T): CA 57.823 57.823 60.062 -2.240 RESID 6 (T): CB 67.184 67.184 70.360 -3.176 RESID 6 (T): H 8.314 8.314 8.186 0.128 RESID 7 (P): HA 4.569 4.569 4.507 0.062 RESID 7 (P): C 173.983 173.983 175.144 -1.161 RESID 7 (P): CA 60.843 60.843 62.900 -2.057 RESID 7 (P): CB 29.556 29.556 32.051 -2.495 RESID 8 (F): N 119.597 119.597 121.630 -2.033 RESID 8 (F): HA 4.612 4.612 4.487 0.125 RESID 8 (F): C 173.291 173.291 175.678 -2.387 RESID 8 (F): CA 56.320 56.320 57.454 -1.134 RESID 8 (F): CB 37.156 37.156 40.574 -3.418 RESID 8 (F): H 8.381 8.381 8.118 0.263 RESID 9 (G): N 107.586 107.586 114.752 -7.166 RESID 9 (G): C 171.741 171.741 174.912 -3.171 RESID 9 (G): CA 43.719 43.719 45.013 -1.294 RESID 9 (G): H 8.557 8.557 8.726 -0.169 RESID 10 (V): N 118.248 118.248 125.327 -7.079 RESID 10 (V): HA 3.984 3.984 3.645 0.339 RESID 10 (V): C 173.124 173.124 177.498 -4.374 RESID 10 (V): CA 62.233 62.233 64.936 -2.704 RESID 10 (V): CB 30.351 30.351 31.927 -1.576 RESID 10 (V): H 7.970 7.970 8.377 -0.407 RESID 11 (S): N 116.602 116.602 115.587 1.015 RESID 11 (S): HA 4.339 4.339 4.227 0.112 RESID 11 (S): C 172.929 172.929 176.566 -3.637 RESID 11 (S): CA 58.493 58.493 61.536 -3.043 RESID 11 (S): CB 60.928 60.928 62.466 -1.538 RESID 11 (S): H 8.180 8.180 8.400 -0.220 RESID 12 (V): N 121.016 121.016 122.284 -1.268 RESID 12 (V): HA 3.728 3.728 3.789 -0.061 RESID 12 (V): C 174.197 174.197 177.430 -3.233 RESID 12 (V): CA 63.881 63.881 65.437 -1.556 RESID 12 (V): CB 29.115 29.115 31.448 -2.333 RESID 12 (V): H 8.356 8.356 7.784 0.572 RESID 13 (A): N 121.087 121.087 122.204 -1.117 RESID 13 (A): HA 4.066 4.066 4.034 0.032 RESID 13 (A): C 176.105 176.105 179.988 -3.883 RESID 13 (A): CA 53.461 53.461 55.372 -1.911 RESID 13 (A): CB 16.246 16.246 18.127 -1.881 RESID 13 (A): H 8.162 8.162 8.212 -0.050 RESID 14 (V): N 115.686 115.686 119.182 -3.496 RESID 14 (V): HA 3.669 3.669 3.617 0.052 RESID 14 (V): C 175.247 175.247 178.141 -2.894 RESID 14 (V): CA 64.315 64.315 66.941 -2.626 RESID 14 (V): CB 29.199 29.199 31.423 -2.224 RESID 14 (V): H 8.175 8.175 8.477 -0.302 RESID 15 (G): N 106.431 106.431 107.578 -1.147 RESID 15 (G): C 172.266 172.266 176.280 -4.014 RESID 15 (G): CA 45.494 45.494 47.270 -1.776 RESID 15 (G): H 8.465 8.465 7.761 0.704 RESID 16 (L): N 120.605 120.605 122.784 -2.179 RESID 16 (L): HA 4.222 4.222 3.883 0.339 RESID 16 (L): C 175.676 175.676 178.980 -3.304 RESID 16 (L): CA 55.691 55.691 57.773 -2.082 RESID 16 (L): CB 39.529 39.529 41.748 -2.219 RESID 16 (L): H 8.764 8.764 8.551 0.213 RESID 17 (A): N 121.535 121.535 121.629 -0.094 RESID 17 (A): HA 4.127 4.127 3.966 0.161 RESID 17 (A): C 176.892 176.892 179.749 -2.857 RESID 17 (A): CA 53.317 53.317 55.325 -2.008 RESID 17 (A): CB 15.647 15.647 17.985 -2.338 RESID 17 (A): H 8.315 8.315 7.921 0.394 RESID 18 (V): N 118.055 118.055 118.760 -0.705 RESID 18 (V): HA 3.592 3.592 3.579 0.013 RESID 18 (V): C 175.271 175.271 178.176 -2.905 RESID 18 (V): CA 64.999 64.999 67.189 -2.190 RESID 18 (V): CB 28.838 28.838 31.285 -2.447 RESID 18 (V): H 8.687 8.687 7.904 0.783 RESID 19 (F): N 119.235 119.235 120.140 -0.905 RESID 19 (F): HA 4.167 4.167 4.029 0.138 RESID 19 (F): C 174.197 174.197 177.343 -3.146 RESID 19 (F): CA 59.852 59.852 62.203 -2.351 RESID 19 (F): CB 36.490 36.490 38.814 -2.324 RESID 19 (F): H 8.622 8.622 8.165 0.457 RESID 20 (A): N 120.852 120.852 121.651 -0.799 RESID 20 (A): HA 3.936 3.936 4.138 -0.202 RESID 20 (A): C 176.558 176.558 179.413 -2.855 RESID 20 (A): CA 53.352 53.352 55.413 -2.061 RESID 20 (A): CB 15.324 15.324 18.000 -2.676 RESID 20 (A): H 9.059 9.059 8.507 0.552 RESID 21 (C): N 115.298 115.298 118.028 -2.730 RESID 21 (C): HA 4.141 4.141 4.098 0.043 RESID 21 (C): CA 61.968 61.968 64.609 -2.640 RESID 21 (C): H 8.311 8.311 8.495 -0.184 RESID 22 (L): N 122.447 122.447 120.907 1.540 RESID 22 (L): HA 4.077 4.077 3.906 0.171 RESID 22 (L): C 176.153 176.153 178.532 -2.379 RESID 22 (L): CA 55.797 55.797 58.112 -2.315 RESID 22 (L): CB 39.312 39.312 41.722 -2.410 RESID 22 (L): H 8.607 8.607 7.825 0.782 RESID 23 (F): N 122.153 122.153 120.519 1.634 RESID 23 (F): HA 4.041 4.041 4.091 -0.050 RESID 23 (F): C 173.959 173.959 177.133 -3.174 RESID 23 (F): CA 59.055 59.055 60.290 -1.235 RESID 23 (F): CB 36.704 36.704 38.547 -1.843 RESID 23 (F): H 8.998 8.998 7.823 1.175 RESID 24 (L): N 118.082 118.082 118.141 -0.059 RESID 24 (L): HA 3.896 3.896 3.585 0.311 RESID 24 (L): C 175.915 175.915 178.951 -3.036 RESID 24 (L): CA 55.787 55.787 57.994 -2.207 RESID 24 (L): CB 39.488 39.488 41.508 -2.020 RESID 24 (L): H 8.653 8.653 8.132 0.521 RESID 25 (S): N 113.414 113.414 115.609 -2.195 RESID 25 (S): HA 4.080 4.080 4.171 -0.091 RESID 25 (S): C 172.719 172.719 176.671 -3.952 RESID 25 (S): CA 61.220 61.220 62.462 -1.242 RESID 25 (S): CB 60.568 60.568 62.928 -2.360 RESID 25 (S): H 8.172 8.172 7.950 0.222 RESID 26 (T): N 117.783 117.783 119.862 -2.079 RESID 26 (T): HA 3.787 3.787 3.967 -0.180 RESID 26 (T): C 175.676 175.676 176.457 -0.781 RESID 26 (T): CA 65.563 65.563 67.291 -1.728 RESID 26 (T): CB 65.262 65.262 68.956 -3.694 RESID 26 (T): H 7.845 7.845 8.197 -0.352 RESID 27 (L): N 121.022 121.022 121.563 -0.541 RESID 27 (L): HA 3.891 3.891 3.882 0.009 RESID 27 (L): C 175.676 175.676 178.777 -3.101 RESID 27 (L): CA 55.991 55.991 58.158 -2.167 RESID 27 (L): CB 39.194 39.194 41.250 -2.056 RESID 27 (L): H 8.053 8.053 7.861 0.192 RESID 28 (L): N 117.328 117.328 118.834 -1.506 RESID 28 (L): HA 4.040 4.040 3.853 0.187 RESID 28 (L): C 176.439 176.439 179.249 -2.810 RESID 28 (L): CA 55.847 55.847 57.806 -1.959 RESID 28 (L): CB 39.186 39.186 41.670 -2.484 RESID 28 (L): H 8.206 8.206 7.622 0.584 RESID 29 (L): N 119.596 119.596 118.713 0.883 RESID 29 (L): HA 4.173 4.173 3.902 0.271 RESID 29 (L): C 176.773 176.773 179.157 -2.384 RESID 29 (L): CA 55.943 55.943 57.954 -2.011 RESID 29 (L): CB 39.593 39.593 41.637 -2.044 RESID 29 (L): H 8.121 8.121 7.773 0.348 RESID 30 (V): N 118.438 118.438 119.799 -1.361 RESID 30 (V): HA 3.743 3.743 3.605 0.138 RESID 30 (V): C 175.294 175.294 177.856 -2.562 RESID 30 (V): CA 64.164 64.164 66.669 -2.506 RESID 30 (V): CB 29.137 29.137 31.911 -2.774 RESID 30 (V): H 8.429 8.429 7.632 0.797 RESID 31 (L): N 119.064 119.064 117.765 1.299 RESID 31 (L): HA 4.158 4.158 3.993 0.165 RESID 31 (L): C 176.058 176.058 178.242 -2.184 RESID 31 (L): CA 55.204 55.204 57.638 -2.433 RESID 31 (L): CB 39.340 39.340 41.141 -1.801 RESID 31 (L): H 8.552 8.552 8.201 0.351 RESID 32 (N): HA 4.632 4.632 4.723 -0.091 RESID 32 (N): H 8.148 8.148 7.922 0.226 RESID 33 (K): N 118.261 118.261 120.126 -1.865 RESID 33 (K): HA 4.334 4.334 4.298 0.036 RESID 33 (K): C 174.722 174.722 176.939 -2.217 RESID 33 (K): CA 54.918 54.918 56.429 -1.511 RESID 33 (K): CB 30.315 30.315 32.292 -1.977 RESID 33 (K): H 8.074 8.074 7.762 0.312 RESID 34 (A): N 120.974 120.974 120.753 0.221 RESID 34 (A): HA 4.381 4.381 4.176 0.205 RESID 34 (A): C 175.557 175.557 179.111 -3.554 RESID 34 (A): CA 50.859 50.859 53.789 -2.930 RESID 34 (A): CB 16.769 16.769 18.789 -2.020 RESID 34 (A): H 8.344 8.344 7.618 0.726 RESID 35 (G): N 105.444 105.444 107.396 -1.952 RESID 35 (G): C 171.431 171.431 173.597 -2.166 RESID 35 (G): CA 43.302 43.302 44.344 -1.042 RESID 35 (G): H 8.192 8.192 8.085 0.107 RESID 36 (R): N 119.296 119.296 121.899 -2.603 RESID 36 (R): HA 4.474 4.474 4.309 0.165 RESID 36 (R): C 173.530 173.530 175.907 -2.377 RESID 36 (R): CA 53.566 53.566 55.824 -2.258 RESID 36 (R): CB 28.281 28.281 31.225 -2.944 RESID 36 (R): H 7.991 7.991 7.588 0.403 RESID 37 (R): N 120.950 120.950 124.420 -3.470 RESID 37 (R): HA 4.460 4.460 4.475 -0.015 RESID 37 (R): C 173.411 173.411 175.033 -1.622 RESID 37 (R): CA 53.772 53.772 55.697 -1.925 RESID 37 (R): CB 28.416 28.416 31.797 -3.381 RESID 37 (R): H 8.320 8.320 8.433 -0.113 RESID 38 (N): HA 4.806 4.806 4.825 -0.019 RESID 38 (N): C 171.383 171.383 174.992 -3.609 RESID 38 (N): CA 51.070 51.070 52.994 -1.924 N HA C CA CB H RESID 3 (K): 1.308 -0.149 -1.314 -1.979 -2.414 0.825 RESID 4 (D): -1.827 -0.075 -1.390 -2.289 -3.958 0.037 RESID 5 (E): -1.383 -0.022 -1.405 -2.922 -1.887 -0.605 RESID 6 (T): -1.135 0.020 -1.481 -2.240 -3.176 0.128 RESID 7 (P): ----- 0.062 -1.161 -2.057 -2.495 ----- RESID 8 (F): -2.033 0.125 -2.387 -1.134 -3.418 0.263 RESID 9 (G): -7.166 ----- -3.171 -1.294 ----- -0.169 RESID 10 (V): -7.079 0.339 -4.374 -2.704 -1.576 -0.407 RESID 11 (S): 1.015 0.112 -3.637 -3.043 -1.538 -0.220 RESID 12 (V): -1.268 -0.061 -3.233 -1.556 -2.333 0.572 RESID 13 (A): -1.117 0.032 -3.883 -1.911 -1.881 -0.050 RESID 14 (V): -3.496 0.052 -2.894 -2.626 -2.224 -0.302 RESID 15 (G): -1.147 ----- -4.014 -1.776 ----- 0.704 RESID 16 (L): -2.179 0.339 -3.304 -2.082 -2.219 0.213 RESID 17 (A): -0.094 0.161 -2.857 -2.008 -2.338 0.394 RESID 18 (V): -0.705 0.013 -2.905 -2.190 -2.447 0.783 RESID 19 (F): -0.905 0.138 -3.146 -2.351 -2.324 0.457 RESID 20 (A): -0.799 -0.202 -2.855 -2.061 -2.676 0.552 RESID 21 (C): -2.730 0.043 ----- -2.640 ----- -0.184 RESID 22 (L): 1.540 0.171 -2.379 -2.315 -2.410 0.782 RESID 23 (F): 1.634 -0.050 -3.174 -1.235 -1.843 1.175 RESID 24 (L): -0.059 0.311 -3.036 -2.207 -2.020 0.521 RESID 25 (S): -2.195 -0.091 -3.952 -1.242 -2.360 0.222 RESID 26 (T): -2.079 -0.180 -0.781 -1.728 -3.694 -0.352 RESID 27 (L): -0.541 0.009 -3.101 -2.167 -2.056 0.192 RESID 28 (L): -1.506 0.187 -2.810 -1.959 -2.484 0.584 RESID 29 (L): 0.883 0.271 -2.384 -2.011 -2.044 0.348 RESID 30 (V): -1.361 0.138 -2.562 -2.506 -2.774 0.797 RESID 31 (L): 1.299 0.165 -2.184 -2.433 -1.801 0.351 RESID 32 (N): ----- -0.091 ----- ----- ----- 0.226 RESID 33 (K): -1.865 0.036 -2.217 -1.511 -1.977 0.312 RESID 34 (A): 0.221 0.205 -3.554 -2.930 -2.020 0.726 RESID 35 (G): -1.952 ----- -2.166 -1.042 ----- 0.107 RESID 36 (R): -2.603 0.165 -2.377 -2.258 -2.944 0.403 RESID 37 (R): -3.470 -0.015 -1.622 -1.925 -3.381 -0.113 RESID 38 (N): ----- -0.019 -3.609 -1.924 ----- ----- DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 34 Average Difference: 1.255 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 39 Average Difference: -0.075 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 2.829 ppm Count: 34 Average Difference: 2.686 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 35 Average Difference: 2.064 +/- 0.510 ppm DATA CS_STAT_INFO CB RMS: 2.496 ppm Count: 30 Average Difference: 2.424 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 35 Average Difference: -0.276 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 123.316 -0.214 RESID 2 (K): H 8.483 8.483 8.167 0.316 RESID 3 (K): N 123.206 123.206 123.162 0.044 RESID 3 (K): HA 4.364 4.364 4.441 -0.077 RESID 3 (K): C 173.506 173.506 175.740 -2.234 RESID 3 (K): CA 54.569 54.569 56.150 -1.581 RESID 3 (K): CB 30.685 30.685 33.146 -2.461 RESID 3 (K): H 8.609 8.609 8.480 0.129 RESID 4 (D): N 120.271 120.271 121.455 -1.184 RESID 4 (D): HA 4.706 4.706 4.643 0.063 RESID 4 (D): C 173.339 173.339 174.610 -1.271 RESID 4 (D): CA 52.055 52.055 54.374 -2.319 RESID 4 (D): CB 38.662 38.662 43.038 -4.375 RESID 4 (D): H 8.420 8.420 8.459 -0.039 RESID 5 (E): N 120.404 120.404 124.196 -3.792 RESID 5 (E): HA 4.516 4.516 4.565 -0.049 RESID 5 (E): C 173.506 173.506 174.711 -1.205 RESID 5 (E): CA 53.808 53.808 56.828 -3.020 RESID 5 (E): CB 28.434 28.434 30.205 -1.771 RESID 5 (E): H 8.177 8.177 8.849 -0.672 RESID 6 (T): N 117.433 117.433 115.823 1.610 RESID 6 (T): HA 4.649 4.649 4.731 -0.082 RESID 6 (T): C 170.644 170.644 172.327 -1.683 RESID 6 (T): CA 57.823 57.823 58.820 -0.997 RESID 6 (T): CB 67.184 67.184 69.674 -2.490 RESID 6 (T): H 8.314 8.314 8.221 0.093 RESID 7 (P): HA 4.569 4.569 4.386 0.183 RESID 7 (P): C 173.983 173.983 175.298 -1.315 RESID 7 (P): CA 60.843 60.843 62.817 -1.974 RESID 7 (P): CB 29.556 29.556 31.765 -2.209 RESID 8 (F): N 119.597 119.597 122.835 -3.238 RESID 8 (F): HA 4.612 4.612 4.568 0.044 RESID 8 (F): C 173.291 173.291 175.678 -2.387 RESID 8 (F): CA 56.320 56.320 58.065 -1.744 RESID 8 (F): CB 37.156 37.156 40.569 -3.413 RESID 8 (F): H 8.381 8.381 8.254 0.127 RESID 9 (G): N 107.586 107.586 113.573 -5.987 RESID 9 (G): C 171.741 171.741 175.022 -3.281 RESID 9 (G): CA 43.719 43.719 44.714 -0.994 RESID 9 (G): H 8.557 8.557 8.427 0.130 RESID 10 (V): N 118.248 118.248 125.541 -7.293 RESID 10 (V): HA 3.984 3.984 3.797 0.187 RESID 10 (V): C 173.124 173.124 177.429 -4.305 RESID 10 (V): CA 62.233 62.233 64.641 -2.408 RESID 10 (V): CB 30.351 30.351 32.081 -1.730 RESID 10 (V): H 7.970 7.970 8.273 -0.303 RESID 11 (S): N 116.602 116.602 115.851 0.751 RESID 11 (S): HA 4.339 4.339 4.219 0.120 RESID 11 (S): C 172.929 172.929 176.420 -3.491 RESID 11 (S): CA 58.493 58.493 61.449 -2.956 RESID 11 (S): CB 60.928 60.928 62.508 -1.580 RESID 11 (S): H 8.180 8.180 8.399 -0.219 RESID 12 (V): N 121.016 121.016 123.263 -2.247 RESID 12 (V): HA 3.728 3.728 3.786 -0.058 RESID 12 (V): C 174.197 174.197 177.604 -3.407 RESID 12 (V): CA 63.881 63.881 65.405 -1.524 RESID 12 (V): CB 29.115 29.115 31.346 -2.231 RESID 12 (V): H 8.356 8.356 7.827 0.529 RESID 13 (A): N 121.087 121.087 121.780 -0.693 RESID 13 (A): HA 4.066 4.066 4.063 0.003 RESID 13 (A): C 176.105 176.105 180.000 -3.895 RESID 13 (A): CA 53.461 53.461 55.154 -1.693 RESID 13 (A): CB 16.246 16.246 18.185 -1.939 RESID 13 (A): H 8.162 8.162 7.510 0.652 RESID 14 (V): N 115.686 115.686 119.096 -3.410 RESID 14 (V): HA 3.669 3.669 3.518 0.151 RESID 14 (V): C 175.247 175.247 178.046 -2.799 RESID 14 (V): CA 64.315 64.315 67.496 -3.180 RESID 14 (V): CB 29.199 29.199 31.720 -2.521 RESID 14 (V): H 8.175 8.175 8.585 -0.410 RESID 15 (G): N 106.431 106.431 107.548 -1.117 RESID 15 (G): C 172.266 172.266 176.067 -3.801 RESID 15 (G): CA 45.494 45.494 47.206 -1.712 RESID 15 (G): H 8.465 8.465 7.860 0.605 RESID 16 (L): N 120.605 120.605 122.823 -2.218 RESID 16 (L): HA 4.222 4.222 3.878 0.344 RESID 16 (L): C 175.676 175.676 178.983 -3.307 RESID 16 (L): CA 55.691 55.691 57.768 -2.077 RESID 16 (L): CB 39.529 39.529 41.752 -2.223 RESID 16 (L): H 8.764 8.764 8.252 0.512 RESID 17 (A): N 121.535 121.535 121.698 -0.163 RESID 17 (A): HA 4.127 4.127 3.964 0.163 RESID 17 (A): C 176.892 176.892 179.650 -2.758 RESID 17 (A): CA 53.317 53.317 55.394 -2.077 RESID 17 (A): CB 15.647 15.647 18.026 -2.379 RESID 17 (A): H 8.315 8.315 7.917 0.398 RESID 18 (V): N 118.055 118.055 119.046 -0.991 RESID 18 (V): HA 3.592 3.592 3.652 -0.060 RESID 18 (V): C 175.271 175.271 178.094 -2.823 RESID 18 (V): CA 64.999 64.999 65.839 -0.840 RESID 18 (V): CB 28.838 28.838 31.044 -2.206 RESID 18 (V): H 8.687 8.687 7.920 0.767 RESID 19 (F): N 119.235 119.235 120.113 -0.878 RESID 19 (F): HA 4.167 4.167 4.021 0.146 RESID 19 (F): C 174.197 174.197 177.144 -2.947 RESID 19 (F): CA 59.852 59.852 62.301 -2.449 RESID 19 (F): CB 36.490 36.490 38.826 -2.336 RESID 19 (F): H 8.622 8.622 8.114 0.508 RESID 20 (A): N 120.852 120.852 121.684 -0.832 RESID 20 (A): HA 3.936 3.936 4.136 -0.200 RESID 20 (A): C 176.558 176.558 179.436 -2.878 RESID 20 (A): CA 53.352 53.352 55.408 -2.056 RESID 20 (A): CB 15.324 15.324 17.994 -2.670 RESID 20 (A): H 9.059 9.059 8.548 0.511 RESID 21 (C): N 115.298 115.298 118.062 -2.764 RESID 21 (C): HA 4.141 4.141 4.096 0.045 RESID 21 (C): CA 61.968 61.968 64.587 -2.619 RESID 21 (C): H 8.311 8.311 8.483 -0.172 RESID 22 (L): N 122.447 122.447 120.774 1.673 RESID 22 (L): HA 4.077 4.077 3.902 0.175 RESID 22 (L): C 176.153 176.153 178.657 -2.504 RESID 22 (L): CA 55.797 55.797 57.917 -2.120 RESID 22 (L): CB 39.312 39.312 41.667 -2.355 RESID 22 (L): H 8.607 8.607 7.789 0.818 RESID 23 (F): N 122.153 122.153 120.393 1.760 RESID 23 (F): HA 4.041 4.041 4.076 -0.035 RESID 23 (F): C 173.959 173.959 177.457 -3.498 RESID 23 (F): CA 59.055 59.055 60.524 -1.469 RESID 23 (F): CB 36.704 36.704 38.639 -1.935 RESID 23 (F): H 8.998 8.998 7.923 1.075 RESID 24 (L): N 118.082 118.082 118.039 0.043 RESID 24 (L): HA 3.896 3.896 3.617 0.279 RESID 24 (L): C 175.915 175.915 178.964 -3.049 RESID 24 (L): CA 55.787 55.787 57.866 -2.079 RESID 24 (L): CB 39.488 39.488 41.499 -2.011 RESID 24 (L): H 8.653 8.653 8.111 0.542 RESID 25 (S): N 113.414 113.414 115.711 -2.297 RESID 25 (S): HA 4.080 4.080 4.222 -0.142 RESID 25 (S): C 172.719 172.719 176.654 -3.935 RESID 25 (S): CA 61.220 61.220 62.417 -1.198 RESID 25 (S): CB 60.568 60.568 62.917 -2.349 RESID 25 (S): H 8.172 8.172 7.959 0.213 RESID 26 (T): N 117.783 117.783 120.033 -2.250 RESID 26 (T): HA 3.787 3.787 4.003 -0.216 RESID 26 (T): C 175.676 175.676 176.413 -0.737 RESID 26 (T): CA 65.563 65.563 67.370 -1.807 RESID 26 (T): CB 65.262 65.262 68.940 -3.678 RESID 26 (T): H 7.845 7.845 8.303 -0.458 RESID 27 (L): N 121.022 121.022 121.864 -0.842 RESID 27 (L): HA 3.891 3.891 3.920 -0.029 RESID 27 (L): C 175.676 175.676 178.660 -2.984 RESID 27 (L): CA 55.991 55.991 58.177 -2.186 RESID 27 (L): CB 39.194 39.194 41.284 -2.090 RESID 27 (L): H 8.053 8.053 7.848 0.205 RESID 28 (L): N 117.328 117.328 118.716 -1.388 RESID 28 (L): HA 4.040 4.040 3.844 0.196 RESID 28 (L): C 176.439 176.439 179.328 -2.889 RESID 28 (L): CA 55.847 55.847 57.959 -2.112 RESID 28 (L): CB 39.186 39.186 41.602 -2.416 RESID 28 (L): H 8.206 8.206 7.633 0.573 RESID 29 (L): N 119.596 119.596 118.975 0.621 RESID 29 (L): HA 4.173 4.173 3.868 0.305 RESID 29 (L): C 176.773 176.773 179.183 -2.410 RESID 29 (L): CA 55.943 55.943 58.013 -2.070 RESID 29 (L): CB 39.593 39.593 41.622 -2.029 RESID 29 (L): H 8.121 8.121 7.656 0.465 RESID 30 (V): N 118.438 118.438 119.427 -0.989 RESID 30 (V): HA 3.743 3.743 3.585 0.158 RESID 30 (V): C 175.294 175.294 178.372 -3.078 RESID 30 (V): CA 64.164 64.164 66.452 -2.288 RESID 30 (V): CB 29.137 29.137 31.115 -1.978 RESID 30 (V): H 8.429 8.429 8.055 0.374 RESID 31 (L): N 119.064 119.064 120.342 -1.278 RESID 31 (L): HA 4.158 4.158 3.912 0.246 RESID 31 (L): C 176.058 176.058 179.071 -3.013 RESID 31 (L): CA 55.204 55.204 58.212 -3.008 RESID 31 (L): CB 39.340 39.340 41.670 -2.330 RESID 31 (L): H 8.552 8.552 8.559 -0.007 RESID 32 (N): HA 4.632 4.632 4.522 0.110 RESID 32 (N): H 8.148 8.148 7.980 0.168 RESID 33 (K): N 118.261 118.261 119.889 -1.628 RESID 33 (K): HA 4.334 4.334 4.252 0.082 RESID 33 (K): C 174.722 174.722 177.375 -2.653 RESID 33 (K): CA 54.918 54.918 56.514 -1.596 RESID 33 (K): CB 30.315 30.315 32.651 -2.336 RESID 33 (K): H 8.074 8.074 8.128 -0.054 RESID 34 (A): N 120.974 120.974 121.790 -0.816 RESID 34 (A): HA 4.381 4.381 4.373 0.008 RESID 34 (A): C 175.557 175.557 177.434 -1.877 RESID 34 (A): CA 50.859 50.859 52.389 -1.530 RESID 34 (A): CB 16.769 16.769 16.927 -0.158 RESID 34 (A): H 8.344 8.344 7.648 0.696 RESID 35 (G): N 105.444 105.444 109.594 -4.150 RESID 35 (G): C 171.431 171.431 174.299 -2.868 RESID 35 (G): CA 43.302 43.302 45.275 -1.973 RESID 35 (G): H 8.192 8.192 8.303 -0.111 RESID 36 (R): N 119.296 119.296 121.565 -2.269 RESID 36 (R): HA 4.474 4.474 4.510 -0.036 RESID 36 (R): C 173.530 173.530 175.994 -2.464 RESID 36 (R): CA 53.566 53.566 55.481 -1.915 RESID 36 (R): CB 28.281 28.281 31.161 -2.880 RESID 36 (R): H 7.991 7.991 8.288 -0.297 RESID 37 (R): N 120.950 120.950 122.337 -1.387 RESID 37 (R): HA 4.460 4.460 4.278 0.182 RESID 37 (R): C 173.411 173.411 176.076 -2.665 RESID 37 (R): CA 53.772 53.772 55.977 -2.205 RESID 37 (R): CB 28.416 28.416 30.990 -2.574 RESID 37 (R): H 8.320 8.320 8.423 -0.103 RESID 38 (N): HA 4.806 4.806 4.748 0.058 RESID 38 (N): C 171.383 171.383 174.877 -3.494 RESID 38 (N): CA 51.070 51.070 52.905 -1.835 N HA C CA CB H RESID 3 (K): 0.044 -0.077 -2.234 -1.581 -2.461 0.129 RESID 4 (D): -1.184 0.063 -1.271 -2.319 -4.375 -0.039 RESID 5 (E): -3.792 -0.049 -1.205 -3.020 -1.771 -0.672 RESID 6 (T): 1.610 -0.082 -1.683 -0.997 -2.490 0.093 RESID 7 (P): ----- 0.183 -1.315 -1.974 -2.209 ----- RESID 8 (F): -3.238 0.044 -2.387 -1.744 -3.413 0.127 RESID 9 (G): -5.987 ----- -3.281 -0.994 ----- 0.130 RESID 10 (V): -7.293 0.187 -4.305 -2.408 -1.730 -0.303 RESID 11 (S): 0.751 0.120 -3.491 -2.956 -1.580 -0.219 RESID 12 (V): -2.247 -0.058 -3.407 -1.524 -2.231 0.529 RESID 13 (A): -0.693 0.003 -3.895 -1.693 -1.939 0.652 RESID 14 (V): -3.410 0.151 -2.799 -3.180 -2.521 -0.410 RESID 15 (G): -1.117 ----- -3.801 -1.712 ----- 0.605 RESID 16 (L): -2.218 0.344 -3.307 -2.077 -2.223 0.512 RESID 17 (A): -0.163 0.163 -2.758 -2.077 -2.379 0.398 RESID 18 (V): -0.991 -0.060 -2.823 -0.840 -2.206 0.767 RESID 19 (F): -0.878 0.146 -2.947 -2.449 -2.336 0.508 RESID 20 (A): -0.832 -0.200 -2.878 -2.056 -2.670 0.511 RESID 21 (C): -2.764 0.045 ----- -2.619 ----- -0.172 RESID 22 (L): 1.673 0.175 -2.504 -2.120 -2.355 0.818 RESID 23 (F): 1.760 -0.035 -3.498 -1.469 -1.935 1.075 RESID 24 (L): 0.043 0.279 -3.049 -2.079 -2.011 0.542 RESID 25 (S): -2.297 -0.142 -3.935 -1.198 -2.349 0.213 RESID 26 (T): -2.250 -0.216 -0.737 -1.807 -3.678 -0.458 RESID 27 (L): -0.842 -0.029 -2.984 -2.186 -2.090 0.205 RESID 28 (L): -1.388 0.196 -2.889 -2.112 -2.416 0.573 RESID 29 (L): 0.621 0.305 -2.410 -2.070 -2.029 0.465 RESID 30 (V): -0.989 0.158 -3.078 -2.288 -1.978 0.374 RESID 31 (L): -1.278 0.246 -3.013 -3.008 -2.330 -0.007 RESID 32 (N): ----- 0.110 ----- ----- ----- 0.168 RESID 33 (K): -1.628 0.082 -2.653 -1.596 -2.336 -0.054 RESID 34 (A): -0.816 0.008 -1.877 -1.530 -0.158 0.696 RESID 35 (G): -4.150 ----- -2.868 -1.973 ----- -0.111 RESID 36 (R): -2.269 -0.036 -2.464 -1.915 -2.880 -0.297 RESID 37 (R): -1.387 0.182 -2.665 -2.205 -2.574 -0.103 RESID 38 (N): ----- 0.058 -3.494 -1.835 ----- ----- DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 34 Average Difference: 1.465 +/- 1.973 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 39 Average Difference: -0.068 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 2.880 ppm Count: 34 Average Difference: 2.762 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 2.065 ppm Count: 35 Average Difference: 1.989 +/- 0.564 ppm DATA CS_STAT_INFO CB RMS: 2.423 ppm Count: 30 Average Difference: 2.322 +/- 0.705 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 35 Average Difference: -0.216 +/- 0.407 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 120.833 2.269 RESID 2 (K): H 8.483 8.483 8.549 -0.066 RESID 3 (K): N 123.206 123.206 119.456 3.750 RESID 3 (K): HA 4.364 4.364 4.507 -0.143 RESID 3 (K): C 173.506 173.506 175.020 -1.514 RESID 3 (K): CA 54.569 54.569 55.564 -0.995 RESID 3 (K): CB 30.685 30.685 33.837 -3.152 RESID 3 (K): H 8.609 8.609 7.862 0.747 RESID 4 (D): N 120.271 120.271 122.792 -2.521 RESID 4 (D): HA 4.706 4.706 4.845 -0.139 RESID 4 (D): C 173.339 173.339 175.424 -2.085 RESID 4 (D): CA 52.055 52.055 54.411 -2.356 RESID 4 (D): CB 38.662 38.662 42.004 -3.342 RESID 4 (D): H 8.420 8.420 8.544 -0.124 RESID 5 (E): N 120.404 120.404 122.591 -2.187 RESID 5 (E): HA 4.516 4.516 4.627 -0.111 RESID 5 (E): C 173.506 173.506 175.794 -2.288 RESID 5 (E): CA 53.808 53.808 57.123 -3.315 RESID 5 (E): CB 28.434 28.434 30.934 -2.500 RESID 5 (E): H 8.177 8.177 8.962 -0.785 RESID 6 (T): N 117.433 117.433 113.019 4.414 RESID 6 (T): HA 4.649 4.649 4.534 0.115 RESID 6 (T): C 170.644 170.644 171.753 -1.109 RESID 6 (T): CA 57.823 57.823 58.816 -0.993 RESID 6 (T): CB 67.184 67.184 70.084 -2.900 RESID 6 (T): H 8.314 8.314 7.573 0.741 RESID 7 (P): HA 4.569 4.569 4.340 0.229 RESID 7 (P): C 173.983 173.983 175.207 -1.224 RESID 7 (P): CA 60.843 60.843 62.861 -2.018 RESID 7 (P): CB 29.556 29.556 31.865 -2.309 RESID 8 (F): N 119.597 119.597 121.786 -2.189 RESID 8 (F): HA 4.612 4.612 4.607 0.005 RESID 8 (F): C 173.291 173.291 175.656 -2.365 RESID 8 (F): CA 56.320 56.320 58.114 -1.794 RESID 8 (F): CB 37.156 37.156 40.563 -3.407 RESID 8 (F): H 8.381 8.381 8.081 0.300 RESID 9 (G): N 107.586 107.586 113.928 -6.342 RESID 9 (G): C 171.741 171.741 175.007 -3.266 RESID 9 (G): CA 43.719 43.719 44.695 -0.976 RESID 9 (G): H 8.557 8.557 8.335 0.222 RESID 10 (V): N 118.248 118.248 124.951 -6.703 RESID 10 (V): HA 3.984 3.984 3.854 0.130 RESID 10 (V): C 173.124 173.124 177.238 -4.114 RESID 10 (V): CA 62.233 62.233 64.690 -2.457 RESID 10 (V): CB 30.351 30.351 32.041 -1.690 RESID 10 (V): H 7.970 7.970 8.404 -0.434 RESID 11 (S): N 116.602 116.602 116.070 0.532 RESID 11 (S): HA 4.339 4.339 4.243 0.096 RESID 11 (S): C 172.929 172.929 176.648 -3.719 RESID 11 (S): CA 58.493 58.493 61.648 -3.155 RESID 11 (S): CB 60.928 60.928 62.520 -1.592 RESID 11 (S): H 8.180 8.180 8.439 -0.259 RESID 12 (V): N 121.016 121.016 120.943 0.073 RESID 12 (V): HA 3.728 3.728 3.734 -0.006 RESID 12 (V): C 174.197 174.197 177.172 -2.975 RESID 12 (V): CA 63.881 63.881 65.642 -1.761 RESID 12 (V): CB 29.115 29.115 31.505 -2.390 RESID 12 (V): H 8.356 8.356 7.923 0.433 RESID 13 (A): N 121.087 121.087 122.008 -0.921 RESID 13 (A): HA 4.066 4.066 4.076 -0.010 RESID 13 (A): C 176.105 176.105 179.870 -3.765 RESID 13 (A): CA 53.461 53.461 55.055 -1.594 RESID 13 (A): CB 16.246 16.246 18.248 -2.002 RESID 13 (A): H 8.162 8.162 7.484 0.678 RESID 14 (V): N 115.686 115.686 119.178 -3.492 RESID 14 (V): HA 3.669 3.669 3.508 0.161 RESID 14 (V): C 175.247 175.247 178.025 -2.778 RESID 14 (V): CA 64.315 64.315 66.962 -2.647 RESID 14 (V): CB 29.199 29.199 31.614 -2.415 RESID 14 (V): H 8.175 8.175 8.546 -0.371 RESID 15 (G): N 106.431 106.431 107.625 -1.194 RESID 15 (G): C 172.266 172.266 176.093 -3.827 RESID 15 (G): CA 45.494 45.494 47.252 -1.758 RESID 15 (G): H 8.465 8.465 7.770 0.695 RESID 16 (L): N 120.605 120.605 122.745 -2.140 RESID 16 (L): HA 4.222 4.222 3.969 0.253 RESID 16 (L): C 175.676 175.676 179.084 -3.408 RESID 16 (L): CA 55.691 55.691 57.842 -2.151 RESID 16 (L): CB 39.529 39.529 41.786 -2.257 RESID 16 (L): H 8.764 8.764 7.999 0.765 RESID 17 (A): N 121.535 121.535 121.796 -0.261 RESID 17 (A): HA 4.127 4.127 3.990 0.137 RESID 17 (A): C 176.892 176.892 179.615 -2.723 RESID 17 (A): CA 53.317 53.317 55.366 -2.049 RESID 17 (A): CB 15.647 15.647 18.048 -2.401 RESID 17 (A): H 8.315 8.315 7.973 0.342 RESID 18 (V): N 118.055 118.055 119.415 -1.360 RESID 18 (V): HA 3.592 3.592 3.647 -0.055 RESID 18 (V): C 175.271 175.271 178.128 -2.857 RESID 18 (V): CA 64.999 64.999 65.905 -0.906 RESID 18 (V): CB 28.838 28.838 30.949 -2.111 RESID 18 (V): H 8.687 8.687 8.053 0.634 RESID 19 (F): N 119.235 119.235 120.058 -0.823 RESID 19 (F): HA 4.167 4.167 4.057 0.110 RESID 19 (F): C 174.197 174.197 177.213 -3.016 RESID 19 (F): CA 59.852 59.852 61.210 -1.358 RESID 19 (F): CB 36.490 36.490 38.443 -1.953 RESID 19 (F): H 8.622 8.622 8.111 0.511 RESID 20 (A): N 120.852 120.852 121.734 -0.882 RESID 20 (A): HA 3.936 3.936 4.168 -0.232 RESID 20 (A): C 176.558 176.558 179.514 -2.956 RESID 20 (A): CA 53.352 53.352 55.483 -2.131 RESID 20 (A): CB 15.324 15.324 18.061 -2.737 RESID 20 (A): H 9.059 9.059 8.298 0.761 RESID 21 (C): N 115.298 115.298 118.055 -2.757 RESID 21 (C): HA 4.141 4.141 4.089 0.052 RESID 21 (C): CA 61.968 61.968 64.685 -2.717 RESID 21 (C): H 8.311 8.311 8.565 -0.254 RESID 22 (L): N 122.447 122.447 120.614 1.833 RESID 22 (L): HA 4.077 4.077 4.015 0.062 RESID 22 (L): C 176.153 176.153 179.187 -3.034 RESID 22 (L): CA 55.797 55.797 58.107 -2.310 RESID 22 (L): CB 39.312 39.312 41.882 -2.570 RESID 22 (L): H 8.607 8.607 7.981 0.626 RESID 23 (F): N 122.153 122.153 120.785 1.368 RESID 23 (F): HA 4.041 4.041 4.268 -0.227 RESID 23 (F): C 173.959 173.959 177.314 -3.355 RESID 23 (F): CA 59.055 59.055 59.642 -0.587 RESID 23 (F): CB 36.704 36.704 38.610 -1.906 RESID 23 (F): H 8.998 8.998 8.092 0.906 RESID 24 (L): N 118.082 118.082 118.402 -0.320 RESID 24 (L): HA 3.896 3.896 3.694 0.202 RESID 24 (L): C 175.915 175.915 178.941 -3.026 RESID 24 (L): CA 55.787 55.787 57.784 -1.997 RESID 24 (L): CB 39.488 39.488 41.501 -2.013 RESID 24 (L): H 8.653 8.653 8.480 0.173 RESID 25 (S): N 113.414 113.414 115.726 -2.312 RESID 25 (S): HA 4.080 4.080 4.290 -0.210 RESID 25 (S): C 172.719 172.719 176.598 -3.879 RESID 25 (S): CA 61.220 61.220 62.378 -1.158 RESID 25 (S): CB 60.568 60.568 62.960 -2.392 RESID 25 (S): H 8.172 8.172 8.017 0.155 RESID 26 (T): N 117.783 117.783 120.399 -2.616 RESID 26 (T): HA 3.787 3.787 4.080 -0.293 RESID 26 (T): C 175.676 175.676 176.263 -0.587 RESID 26 (T): CA 65.563 65.563 67.345 -1.782 RESID 26 (T): CB 65.262 65.262 68.934 -3.672 RESID 26 (T): H 7.845 7.845 8.199 -0.354 RESID 27 (L): N 121.022 121.022 121.852 -0.830 RESID 27 (L): HA 3.891 3.891 3.993 -0.102 RESID 27 (L): C 175.676 175.676 178.487 -2.811 RESID 27 (L): CA 55.991 55.991 58.409 -2.418 RESID 27 (L): CB 39.194 39.194 41.371 -2.178 RESID 27 (L): H 8.053 8.053 7.840 0.213 RESID 28 (L): N 117.328 117.328 118.571 -1.243 RESID 28 (L): HA 4.040 4.040 3.897 0.143 RESID 28 (L): C 176.439 176.439 179.394 -2.955 RESID 28 (L): CA 55.847 55.847 57.776 -1.929 RESID 28 (L): CB 39.186 39.186 41.531 -2.345 RESID 28 (L): H 8.206 8.206 7.649 0.557 RESID 29 (L): N 119.596 119.596 119.461 0.135 RESID 29 (L): HA 4.173 4.173 3.906 0.267 RESID 29 (L): C 176.773 176.773 178.934 -2.161 RESID 29 (L): CA 55.943 55.943 58.059 -2.116 RESID 29 (L): CB 39.593 39.593 41.736 -2.143 RESID 29 (L): H 8.121 8.121 7.643 0.478 RESID 30 (V): N 118.438 118.438 119.549 -1.111 RESID 30 (V): HA 3.743 3.743 3.582 0.161 RESID 30 (V): C 175.294 175.294 177.960 -2.666 RESID 30 (V): CA 64.164 64.164 67.166 -3.002 RESID 30 (V): CB 29.137 29.137 31.364 -2.227 RESID 30 (V): H 8.429 8.429 8.103 0.326 RESID 31 (L): N 119.064 119.064 118.607 0.457 RESID 31 (L): HA 4.158 4.158 3.944 0.214 RESID 31 (L): C 176.058 176.058 179.187 -3.129 RESID 31 (L): CA 55.204 55.204 57.661 -2.457 RESID 31 (L): CB 39.340 39.340 41.147 -1.807 RESID 31 (L): H 8.552 8.552 8.267 0.285 RESID 32 (N): HA 4.632 4.632 4.547 0.085 RESID 32 (N): H 8.148 8.148 7.808 0.340 RESID 33 (K): N 118.261 118.261 119.836 -1.575 RESID 33 (K): HA 4.334 4.334 4.201 0.133 RESID 33 (K): C 174.722 174.722 176.057 -1.335 RESID 33 (K): CA 54.918 54.918 57.729 -2.811 RESID 33 (K): CB 30.315 30.315 33.671 -3.356 RESID 33 (K): H 8.074 8.074 7.904 0.170 RESID 34 (A): N 120.974 120.974 120.641 0.333 RESID 34 (A): HA 4.381 4.381 4.543 -0.162 RESID 34 (A): C 175.557 175.557 175.459 0.098 RESID 34 (A): CA 50.859 50.859 52.384 -1.525 RESID 34 (A): CB 16.769 16.769 20.503 -3.734 RESID 34 (A): H 8.344 8.344 8.089 0.255 RESID 35 (G): N 105.444 105.444 109.940 -4.496 RESID 35 (G): C 171.431 171.431 173.258 -1.827 RESID 35 (G): CA 43.302 43.302 45.374 -2.072 RESID 35 (G): H 8.192 8.192 8.110 0.082 RESID 36 (R): N 119.296 119.296 123.110 -3.814 RESID 36 (R): HA 4.474 4.474 4.389 0.085 RESID 36 (R): C 173.530 173.530 176.048 -2.518 RESID 36 (R): CA 53.566 53.566 55.960 -2.394 RESID 36 (R): CB 28.281 28.281 31.275 -2.994 RESID 36 (R): H 7.991 7.991 8.406 -0.415 RESID 37 (R): N 120.950 120.950 123.981 -3.031 RESID 37 (R): HA 4.460 4.460 4.491 -0.031 RESID 37 (R): C 173.411 173.411 175.709 -2.298 RESID 37 (R): CA 53.772 53.772 55.799 -2.027 RESID 37 (R): CB 28.416 28.416 30.981 -2.565 RESID 37 (R): H 8.320 8.320 8.561 -0.241 RESID 38 (N): HA 4.806 4.806 4.912 -0.106 RESID 38 (N): C 171.383 171.383 175.159 -3.776 RESID 38 (N): CA 51.070 51.070 53.258 -2.188 N HA C CA CB H RESID 3 (K): 3.750 -0.143 -1.514 -0.995 -3.152 0.747 RESID 4 (D): -2.521 -0.139 -2.085 -2.356 -3.342 -0.124 RESID 5 (E): -2.187 -0.111 -2.288 -3.315 -2.500 -0.785 RESID 6 (T): 4.414 0.115 -1.109 -0.993 -2.900 0.741 RESID 7 (P): ----- 0.229 -1.224 -2.018 -2.309 ----- RESID 8 (F): -2.189 0.005 -2.365 -1.794 -3.407 0.300 RESID 9 (G): -6.342 ----- -3.266 -0.976 ----- 0.222 RESID 10 (V): -6.703 0.130 -4.114 -2.457 -1.690 -0.434 RESID 11 (S): 0.532 0.096 -3.719 -3.155 -1.592 -0.259 RESID 12 (V): 0.073 -0.006 -2.975 -1.761 -2.390 0.433 RESID 13 (A): -0.921 -0.010 -3.765 -1.594 -2.002 0.678 RESID 14 (V): -3.492 0.161 -2.778 -2.647 -2.415 -0.371 RESID 15 (G): -1.194 ----- -3.827 -1.758 ----- 0.695 RESID 16 (L): -2.140 0.253 -3.408 -2.151 -2.257 0.765 RESID 17 (A): -0.261 0.137 -2.723 -2.049 -2.401 0.342 RESID 18 (V): -1.360 -0.055 -2.857 -0.906 -2.111 0.634 RESID 19 (F): -0.823 0.110 -3.016 -1.358 -1.953 0.511 RESID 20 (A): -0.882 -0.232 -2.956 -2.131 -2.737 0.761 RESID 21 (C): -2.757 0.052 ----- -2.717 ----- -0.254 RESID 22 (L): 1.833 0.062 -3.034 -2.310 -2.570 0.626 RESID 23 (F): 1.368 -0.227 -3.355 -0.587 -1.906 0.906 RESID 24 (L): -0.320 0.202 -3.026 -1.997 -2.013 0.173 RESID 25 (S): -2.312 -0.210 -3.879 -1.158 -2.392 0.155 RESID 26 (T): -2.616 -0.293 -0.587 -1.782 -3.672 -0.354 RESID 27 (L): -0.830 -0.102 -2.811 -2.418 -2.178 0.213 RESID 28 (L): -1.243 0.143 -2.955 -1.929 -2.345 0.557 RESID 29 (L): 0.135 0.267 -2.161 -2.116 -2.143 0.478 RESID 30 (V): -1.111 0.161 -2.666 -3.002 -2.227 0.326 RESID 31 (L): 0.457 0.214 -3.129 -2.457 -1.807 0.285 RESID 32 (N): ----- 0.085 ----- ----- ----- 0.340 RESID 33 (K): -1.575 0.133 -1.335 -2.811 -3.356 0.170 RESID 34 (A): 0.333 -0.162 0.098 -1.525 -3.734 0.255 RESID 35 (G): -4.496 ----- -1.827 -2.072 ----- 0.082 RESID 36 (R): -3.814 0.085 -2.518 -2.394 -2.994 -0.415 RESID 37 (R): -3.031 -0.031 -2.298 -2.027 -2.565 -0.241 RESID 38 (N): ----- -0.106 -3.776 -2.188 ----- ----- DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 34 Average Difference: 1.175 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 39 Average Difference: -0.039 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 2.798 ppm Count: 34 Average Difference: 2.625 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 35 Average Difference: 1.997 +/- 0.658 ppm DATA CS_STAT_INFO CB RMS: 2.566 ppm Count: 30 Average Difference: 2.502 +/- 0.580 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 35 Average Difference: -0.231 +/- 0.425 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 122.726 0.376 RESID 2 (K): H 8.483 8.483 8.450 0.033 RESID 3 (K): N 123.206 123.206 121.981 1.225 RESID 3 (K): HA 4.364 4.364 4.579 -0.215 RESID 3 (K): C 173.506 173.506 175.173 -1.667 RESID 3 (K): CA 54.569 54.569 55.664 -1.095 RESID 3 (K): CB 30.685 30.685 34.562 -3.877 RESID 3 (K): H 8.609 8.609 8.337 0.272 RESID 4 (D): N 120.271 120.271 121.292 -1.021 RESID 4 (D): HA 4.706 4.706 4.637 0.069 RESID 4 (D): C 173.339 173.339 174.829 -1.490 RESID 4 (D): CA 52.055 52.055 55.047 -2.992 RESID 4 (D): CB 38.662 38.662 41.573 -2.911 RESID 4 (D): H 8.420 8.420 8.393 0.027 RESID 5 (E): N 120.404 120.404 121.673 -1.269 RESID 5 (E): HA 4.516 4.516 4.459 0.057 RESID 5 (E): C 173.506 173.506 175.541 -2.035 RESID 5 (E): CA 53.808 53.808 56.321 -2.513 RESID 5 (E): CB 28.434 28.434 31.156 -2.722 RESID 5 (E): H 8.177 8.177 8.491 -0.314 RESID 6 (T): N 117.433 117.433 117.152 0.281 RESID 6 (T): HA 4.649 4.649 4.284 0.365 RESID 6 (T): C 170.644 170.644 173.073 -2.429 RESID 6 (T): CA 57.823 57.823 60.607 -2.784 RESID 6 (T): CB 67.184 67.184 68.257 -1.073 RESID 6 (T): H 8.314 8.314 8.194 0.120 RESID 7 (P): HA 4.569 4.569 4.275 0.294 RESID 7 (P): C 173.983 173.983 175.117 -1.134 RESID 7 (P): CA 60.843 60.843 63.106 -2.263 RESID 7 (P): CB 29.556 29.556 31.890 -2.334 RESID 8 (F): N 119.597 119.597 122.733 -3.136 RESID 8 (F): HA 4.612 4.612 4.575 0.037 RESID 8 (F): C 173.291 173.291 175.681 -2.390 RESID 8 (F): CA 56.320 56.320 58.048 -1.728 RESID 8 (F): CB 37.156 37.156 40.591 -3.435 RESID 8 (F): H 8.381 8.381 8.212 0.169 RESID 9 (G): N 107.586 107.586 114.321 -6.735 RESID 9 (G): C 171.741 171.741 175.327 -3.586 RESID 9 (G): CA 43.719 43.719 44.625 -0.906 RESID 9 (G): H 8.557 8.557 8.497 0.060 RESID 10 (V): N 118.248 118.248 125.336 -7.088 RESID 10 (V): HA 3.984 3.984 3.775 0.209 RESID 10 (V): C 173.124 173.124 177.454 -4.330 RESID 10 (V): CA 62.233 62.233 64.184 -1.951 RESID 10 (V): CB 30.351 30.351 31.823 -1.472 RESID 10 (V): H 7.970 7.970 8.354 -0.384 RESID 11 (S): N 116.602 116.602 115.482 1.120 RESID 11 (S): HA 4.339 4.339 4.207 0.132 RESID 11 (S): C 172.929 172.929 176.855 -3.926 RESID 11 (S): CA 58.493 58.493 61.273 -2.780 RESID 11 (S): CB 60.928 60.928 62.521 -1.593 RESID 11 (S): H 8.180 8.180 8.510 -0.330 RESID 12 (V): N 121.016 121.016 122.823 -1.807 RESID 12 (V): HA 3.728 3.728 3.781 -0.053 RESID 12 (V): C 174.197 174.197 177.572 -3.375 RESID 12 (V): CA 63.881 63.881 64.995 -1.114 RESID 12 (V): CB 29.115 29.115 31.465 -2.350 RESID 12 (V): H 8.356 8.356 7.742 0.614 RESID 13 (A): N 121.087 121.087 122.326 -1.239 RESID 13 (A): HA 4.066 4.066 4.045 0.021 RESID 13 (A): C 176.105 176.105 179.903 -3.798 RESID 13 (A): CA 53.461 53.461 55.294 -1.833 RESID 13 (A): CB 16.246 16.246 18.245 -2.000 RESID 13 (A): H 8.162 8.162 7.888 0.274 RESID 14 (V): N 115.686 115.686 118.814 -3.128 RESID 14 (V): HA 3.669 3.669 3.521 0.148 RESID 14 (V): C 175.247 175.247 178.045 -2.798 RESID 14 (V): CA 64.315 64.315 66.815 -2.500 RESID 14 (V): CB 29.199 29.199 31.597 -2.398 RESID 14 (V): H 8.175 8.175 8.634 -0.459 RESID 15 (G): N 106.431 106.431 107.691 -1.260 RESID 15 (G): C 172.266 172.266 176.093 -3.827 RESID 15 (G): CA 45.494 45.494 47.200 -1.706 RESID 15 (G): H 8.465 8.465 7.742 0.723 RESID 16 (L): N 120.605 120.605 122.800 -2.195 RESID 16 (L): HA 4.222 4.222 3.884 0.338 RESID 16 (L): C 175.676 175.676 178.988 -3.312 RESID 16 (L): CA 55.691 55.691 57.778 -2.087 RESID 16 (L): CB 39.529 39.529 41.751 -2.222 RESID 16 (L): H 8.764 8.764 8.263 0.501 RESID 17 (A): N 121.535 121.535 121.511 0.024 RESID 17 (A): HA 4.127 4.127 3.956 0.171 RESID 17 (A): C 176.892 176.892 179.612 -2.720 RESID 17 (A): CA 53.317 53.317 55.300 -1.983 RESID 17 (A): CB 15.647 15.647 17.986 -2.340 RESID 17 (A): H 8.315 8.315 7.861 0.454 RESID 18 (V): N 118.055 118.055 119.055 -1.000 RESID 18 (V): HA 3.592 3.592 3.528 0.064 RESID 18 (V): C 175.271 175.271 178.008 -2.737 RESID 18 (V): CA 64.999 64.999 66.732 -1.733 RESID 18 (V): CB 28.838 28.838 31.656 -2.818 RESID 18 (V): H 8.687 8.687 7.875 0.812 RESID 19 (F): N 119.235 119.235 119.732 -0.497 RESID 19 (F): HA 4.167 4.167 4.024 0.142 RESID 19 (F): C 174.197 174.197 177.190 -2.993 RESID 19 (F): CA 59.852 59.852 62.131 -2.279 RESID 19 (F): CB 36.490 36.490 38.910 -2.420 RESID 19 (F): H 8.622 8.622 8.079 0.543 RESID 20 (A): N 120.852 120.852 121.661 -0.809 RESID 20 (A): HA 3.936 3.936 4.132 -0.196 RESID 20 (A): C 176.558 176.558 179.457 -2.899 RESID 20 (A): CA 53.352 53.352 55.404 -2.052 RESID 20 (A): CB 15.324 15.324 17.993 -2.669 RESID 20 (A): H 9.059 9.059 8.576 0.483 RESID 21 (C): N 115.298 115.298 118.013 -2.715 RESID 21 (C): HA 4.141 4.141 4.091 0.050 RESID 21 (C): CA 61.968 61.968 64.708 -2.740 RESID 21 (C): H 8.311 8.311 8.470 -0.159 RESID 22 (L): N 122.447 122.447 120.812 1.635 RESID 22 (L): HA 4.077 4.077 3.906 0.171 RESID 22 (L): C 176.153 176.153 178.655 -2.502 RESID 22 (L): CA 55.797 55.797 57.916 -2.119 RESID 22 (L): CB 39.312 39.312 41.684 -2.372 RESID 22 (L): H 8.607 8.607 7.797 0.810 RESID 23 (F): N 122.153 122.153 120.359 1.794 RESID 23 (F): HA 4.041 4.041 4.110 -0.069 RESID 23 (F): C 173.959 173.959 177.231 -3.272 RESID 23 (F): CA 59.055 59.055 60.149 -1.094 RESID 23 (F): CB 36.704 36.704 38.565 -1.861 RESID 23 (F): H 8.998 8.998 7.917 1.081 RESID 24 (L): N 118.082 118.082 118.355 -0.273 RESID 24 (L): HA 3.896 3.896 3.618 0.278 RESID 24 (L): C 175.915 175.915 178.955 -3.040 RESID 24 (L): CA 55.787 55.787 57.710 -1.923 RESID 24 (L): CB 39.488 39.488 41.512 -2.024 RESID 24 (L): H 8.653 8.653 8.112 0.541 RESID 25 (S): N 113.414 113.414 115.622 -2.208 RESID 25 (S): HA 4.080 4.080 4.223 -0.143 RESID 25 (S): C 172.719 172.719 176.565 -3.846 RESID 25 (S): CA 61.220 61.220 62.300 -1.080 RESID 25 (S): CB 60.568 60.568 62.854 -2.286 RESID 25 (S): H 8.172 8.172 7.968 0.204 RESID 26 (T): N 117.783 117.783 119.916 -2.133 RESID 26 (T): HA 3.787 3.787 4.076 -0.289 RESID 26 (T): C 175.676 175.676 176.352 -0.676 RESID 26 (T): CA 65.563 65.563 66.185 -0.622 RESID 26 (T): CB 65.262 65.262 68.612 -3.350 RESID 26 (T): H 7.845 7.845 8.360 -0.515 RESID 27 (L): N 121.022 121.022 121.176 -0.154 RESID 27 (L): HA 3.891 3.891 3.981 -0.090 RESID 27 (L): C 175.676 175.676 178.666 -2.990 RESID 27 (L): CA 55.991 55.991 57.965 -1.974 RESID 27 (L): CB 39.194 39.194 41.256 -2.062 RESID 27 (L): H 8.053 8.053 7.739 0.314 RESID 28 (L): N 117.328 117.328 119.512 -2.184 RESID 28 (L): HA 4.040 4.040 3.880 0.160 RESID 28 (L): C 176.439 176.439 179.052 -2.613 RESID 28 (L): CA 55.847 55.847 57.989 -2.142 RESID 28 (L): CB 39.186 39.186 41.636 -2.450 RESID 28 (L): H 8.206 8.206 7.659 0.547 RESID 29 (L): N 119.596 119.596 119.236 0.360 RESID 29 (L): HA 4.173 4.173 3.923 0.250 RESID 29 (L): C 176.773 176.773 179.057 -2.284 RESID 29 (L): CA 55.943 55.943 57.999 -2.056 RESID 29 (L): CB 39.593 39.593 41.831 -2.237 RESID 29 (L): H 8.121 8.121 7.669 0.452 RESID 30 (V): N 118.438 118.438 119.668 -1.230 RESID 30 (V): HA 3.743 3.743 3.486 0.257 RESID 30 (V): C 175.294 175.294 178.142 -2.848 RESID 30 (V): CA 64.164 64.164 66.905 -2.741 RESID 30 (V): CB 29.137 29.137 31.681 -2.544 RESID 30 (V): H 8.429 8.429 7.872 0.557 RESID 31 (L): N 119.064 119.064 119.498 -0.434 RESID 31 (L): HA 4.158 4.158 4.177 -0.019 RESID 31 (L): C 176.058 176.058 179.059 -3.001 RESID 31 (L): CA 55.204 55.204 57.593 -2.389 RESID 31 (L): CB 39.340 39.340 41.826 -2.486 RESID 31 (L): H 8.552 8.552 7.844 0.708 RESID 32 (N): HA 4.632 4.632 4.465 0.167 RESID 32 (N): H 8.148 8.148 7.954 0.194 RESID 33 (K): N 118.261 118.261 118.824 -0.563 RESID 33 (K): HA 4.334 4.334 4.286 0.048 RESID 33 (K): C 174.722 174.722 175.696 -0.974 RESID 33 (K): CA 54.918 54.918 57.107 -2.189 RESID 33 (K): CB 30.315 30.315 34.010 -3.695 RESID 33 (K): H 8.074 8.074 7.881 0.193 RESID 34 (A): N 120.974 120.974 121.317 -0.343 RESID 34 (A): HA 4.381 4.381 4.556 -0.175 RESID 34 (A): C 175.557 175.557 175.454 0.103 RESID 34 (A): CA 50.859 50.859 52.403 -1.544 RESID 34 (A): CB 16.769 16.769 20.870 -4.101 RESID 34 (A): H 8.344 8.344 7.584 0.760 RESID 35 (G): N 105.444 105.444 110.598 -5.154 RESID 35 (G): C 171.431 171.431 173.743 -2.312 RESID 35 (G): CA 43.302 43.302 45.577 -2.275 RESID 35 (G): H 8.192 8.192 8.165 0.027 RESID 36 (R): N 119.296 119.296 123.196 -3.900 RESID 36 (R): HA 4.474 4.474 4.557 -0.083 RESID 36 (R): C 173.530 173.530 175.868 -2.338 RESID 36 (R): CA 53.566 53.566 55.566 -2.000 RESID 36 (R): CB 28.281 28.281 31.476 -3.195 RESID 36 (R): H 7.991 7.991 8.388 -0.397 RESID 37 (R): N 120.950 120.950 121.707 -0.757 RESID 37 (R): HA 4.460 4.460 4.460 -0.000 RESID 37 (R): C 173.411 173.411 175.369 -1.958 RESID 37 (R): CA 53.772 53.772 55.782 -2.010 RESID 37 (R): CB 28.416 28.416 31.384 -2.968 RESID 37 (R): H 8.320 8.320 8.432 -0.112 RESID 38 (N): HA 4.806 4.806 4.851 -0.045 RESID 38 (N): C 171.383 171.383 174.752 -3.369 RESID 38 (N): CA 51.070 51.070 52.952 -1.882 N HA C CA CB H RESID 3 (K): 1.225 -0.215 -1.667 -1.095 -3.877 0.272 RESID 4 (D): -1.021 0.069 -1.490 -2.992 -2.911 0.027 RESID 5 (E): -1.269 0.057 -2.035 -2.513 -2.722 -0.314 RESID 6 (T): 0.281 0.365 -2.429 -2.784 -1.073 0.120 RESID 7 (P): ----- 0.294 -1.134 -2.263 -2.334 ----- RESID 8 (F): -3.136 0.037 -2.390 -1.728 -3.435 0.169 RESID 9 (G): -6.735 ----- -3.586 -0.906 ----- 0.060 RESID 10 (V): -7.088 0.209 -4.330 -1.951 -1.472 -0.384 RESID 11 (S): 1.120 0.132 -3.926 -2.780 -1.593 -0.330 RESID 12 (V): -1.807 -0.053 -3.375 -1.114 -2.350 0.614 RESID 13 (A): -1.239 0.021 -3.798 -1.833 -2.000 0.274 RESID 14 (V): -3.128 0.148 -2.798 -2.500 -2.398 -0.459 RESID 15 (G): -1.260 ----- -3.827 -1.706 ----- 0.723 RESID 16 (L): -2.195 0.338 -3.312 -2.087 -2.222 0.501 RESID 17 (A): 0.024 0.171 -2.720 -1.983 -2.340 0.454 RESID 18 (V): -1.000 0.064 -2.737 -1.733 -2.818 0.812 RESID 19 (F): -0.497 0.142 -2.993 -2.279 -2.420 0.543 RESID 20 (A): -0.809 -0.196 -2.899 -2.052 -2.669 0.483 RESID 21 (C): -2.715 0.050 ----- -2.740 ----- -0.159 RESID 22 (L): 1.635 0.171 -2.502 -2.119 -2.372 0.810 RESID 23 (F): 1.794 -0.069 -3.272 -1.094 -1.861 1.081 RESID 24 (L): -0.273 0.278 -3.040 -1.923 -2.024 0.541 RESID 25 (S): -2.208 -0.143 -3.846 -1.080 -2.286 0.204 RESID 26 (T): -2.133 -0.289 -0.676 -0.622 -3.350 -0.515 RESID 27 (L): -0.154 -0.090 -2.990 -1.974 -2.062 0.314 RESID 28 (L): -2.184 0.160 -2.613 -2.142 -2.450 0.547 RESID 29 (L): 0.360 0.250 -2.284 -2.056 -2.237 0.452 RESID 30 (V): -1.230 0.257 -2.848 -2.741 -2.544 0.557 RESID 31 (L): -0.434 -0.019 -3.001 -2.389 -2.486 0.708 RESID 32 (N): ----- 0.167 ----- ----- ----- 0.194 RESID 33 (K): -0.563 0.048 -0.974 -2.189 -3.695 0.193 RESID 34 (A): -0.343 -0.175 0.103 -1.544 -4.101 0.760 RESID 35 (G): -5.154 ----- -2.312 -2.275 ----- 0.027 RESID 36 (R): -3.900 -0.083 -2.338 -2.000 -3.195 -0.397 RESID 37 (R): -0.757 -0.000 -1.958 -2.010 -2.968 -0.112 RESID 38 (N): ----- -0.045 -3.369 -1.882 ----- ----- DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 34 Average Difference: 1.365 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 39 Average Difference: -0.069 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 2.803 ppm Count: 34 Average Difference: 2.628 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 2.053 ppm Count: 35 Average Difference: 1.974 +/- 0.572 ppm DATA CS_STAT_INFO CB RMS: 2.631 ppm Count: 30 Average Difference: 2.542 +/- 0.689 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 35 Average Difference: -0.252 +/- 0.412 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.102 123.102 122.897 0.205 RESID 2 (K): H 8.483 8.483 8.445 0.038 RESID 3 (K): N 123.206 123.206 120.934 2.272 RESID 3 (K): HA 4.364 4.364 4.138 0.226 RESID 3 (K): C 173.506 173.506 176.070 -2.564 RESID 3 (K): CA 54.569 54.569 57.681 -3.112 RESID 3 (K): CB 30.685 30.685 32.516 -1.831 RESID 3 (K): H 8.609 8.609 8.765 -0.156 RESID 4 (D): N 120.271 120.271 118.329 1.942 RESID 4 (D): HA 4.706 4.706 4.719 -0.013 RESID 4 (D): C 173.339 173.339 174.427 -1.088 RESID 4 (D): CA 52.055 52.055 53.039 -0.985 RESID 4 (D): CB 38.662 38.662 42.308 -3.646 RESID 4 (D): H 8.420 8.420 7.688 0.732 RESID 5 (E): N 120.404 120.404 119.404 1.000 RESID 5 (E): HA 4.516 4.516 4.487 0.029 RESID 5 (E): C 173.506 173.506 175.701 -2.195 RESID 5 (E): CA 53.808 53.808 56.431 -2.623 RESID 5 (E): CB 28.434 28.434 29.995 -1.561 RESID 5 (E): H 8.177 8.177 8.596 -0.419 RESID 6 (T): N 117.433 117.433 116.643 0.790 RESID 6 (T): HA 4.649 4.649 4.609 0.040 RESID 6 (T): C 170.644 170.644 172.814 -2.170 RESID 6 (T): CA 57.823 57.823 58.767 -0.945 RESID 6 (T): CB 67.184 67.184 68.679 -1.495 RESID 6 (T): H 8.314 8.314 8.241 0.073 RESID 7 (P): HA 4.569 4.569 4.350 0.219 RESID 7 (P): C 173.983 173.983 175.124 -1.141 RESID 7 (P): CA 60.843 60.843 63.008 -2.166 RESID 7 (P): CB 29.556 29.556 31.839 -2.283 RESID 8 (F): N 119.597 119.597 121.993 -2.396 RESID 8 (F): HA 4.612 4.612 4.574 0.038 RESID 8 (F): C 173.291 173.291 175.811 -2.520 RESID 8 (F): CA 56.320 56.320 57.889 -1.569 RESID 8 (F): CB 37.156 37.156 40.467 -3.311 RESID 8 (F): H 8.381 8.381 8.202 0.179 RESID 9 (G): N 107.586 107.586 113.813 -6.227 RESID 9 (G): C 171.741 171.741 175.130 -3.389 RESID 9 (G): CA 43.719 43.719 44.694 -0.975 RESID 9 (G): H 8.557 8.557 8.441 0.116 RESID 10 (V): N 118.248 118.248 125.791 -7.543 RESID 10 (V): HA 3.984 3.984 3.870 0.114 RESID 10 (V): C 173.124 173.124 177.482 -4.358 RESID 10 (V): CA 62.233 62.233 64.306 -2.073 RESID 10 (V): CB 30.351 30.351 32.209 -1.858 RESID 10 (V): H 7.970 7.970 8.374 -0.404 RESID 11 (S): N 116.602 116.602 115.761 0.841 RESID 11 (S): HA 4.339 4.339 4.217 0.122 RESID 11 (S): C 172.929 172.929 176.716 -3.787 RESID 11 (S): CA 58.493 58.493 61.611 -3.118 RESID 11 (S): CB 60.928 60.928 62.513 -1.585 RESID 11 (S): H 8.180 8.180 8.340 -0.160 RESID 12 (V): N 121.016 121.016 121.316 -0.300 RESID 12 (V): HA 3.728 3.728 3.780 -0.052 RESID 12 (V): C 174.197 174.197 177.306 -3.109 RESID 12 (V): CA 63.881 63.881 65.573 -1.692 RESID 12 (V): CB 29.115 29.115 31.481 -2.366 RESID 12 (V): H 8.356 8.356 7.883 0.473 RESID 13 (A): N 121.087 121.087 122.023 -0.936 RESID 13 (A): HA 4.066 4.066 4.054 0.012 RESID 13 (A): C 176.105 176.105 180.166 -4.061 RESID 13 (A): CA 53.461 53.461 55.228 -1.767 RESID 13 (A): CB 16.246 16.246 18.072 -1.826 RESID 13 (A): H 8.162 8.162 7.586 0.576 RESID 14 (V): N 115.686 115.686 118.719 -3.033 RESID 14 (V): HA 3.669 3.669 3.622 0.047 RESID 14 (V): C 175.247 175.247 178.214 -2.967 RESID 14 (V): CA 64.315 64.315 66.822 -2.507 RESID 14 (V): CB 29.199 29.199 31.056 -1.857 RESID 14 (V): H 8.175 8.175 8.500 -0.325 RESID 15 (G): N 106.431 106.431 107.954 -1.523 RESID 15 (G): C 172.266 172.266 176.386 -4.120 RESID 15 (G): CA 45.494 45.494 47.280 -1.786 RESID 15 (G): H 8.465 8.465 7.786 0.679 RESID 16 (L): N 120.605 120.605 122.785 -2.180 RESID 16 (L): HA 4.222 4.222 3.878 0.344 RESID 16 (L): C 175.676 175.676 178.988 -3.312 RESID 16 (L): CA 55.691 55.691 57.784 -2.093 RESID 16 (L): CB 39.529 39.529 41.747 -2.218 RESID 16 (L): H 8.764 8.764 8.417 0.347 RESID 17 (A): N 121.535 121.535 121.681 -0.146 RESID 17 (A): HA 4.127 4.127 3.972 0.155 RESID 17 (A): C 176.892 176.892 179.748 -2.856 RESID 17 (A): CA 53.317 53.317 55.358 -2.041 RESID 17 (A): CB 15.647 15.647 18.012 -2.365 RESID 17 (A): H 8.315 8.315 7.942 0.373 RESID 18 (V): N 118.055 118.055 118.790 -0.735 RESID 18 (V): HA 3.592 3.592 3.628 -0.036 RESID 18 (V): C 175.271 175.271 178.239 -2.968 RESID 18 (V): CA 64.999 64.999 66.597 -1.598 RESID 18 (V): CB 28.838 28.838 30.945 -2.107 RESID 18 (V): H 8.687 8.687 7.912 0.775 RESID 19 (F): N 119.235 119.235 120.271 -1.036 RESID 19 (F): HA 4.167 4.167 4.022 0.145 RESID 19 (F): C 174.197 174.197 177.316 -3.119 RESID 19 (F): CA 59.852 59.852 62.273 -2.421 RESID 19 (F): CB 36.490 36.490 38.786 -2.296 RESID 19 (F): H 8.622 8.622 8.178 0.444 RESID 20 (A): N 120.852 120.852 121.660 -0.808 RESID 20 (A): HA 3.936 3.936 4.136 -0.200 RESID 20 (A): C 176.558 176.558 179.440 -2.882 RESID 20 (A): CA 53.352 53.352 55.412 -2.060 RESID 20 (A): CB 15.324 15.324 17.994 -2.670 RESID 20 (A): H 9.059 9.059 8.523 0.536 RESID 21 (C): N 115.298 115.298 118.071 -2.773 RESID 21 (C): HA 4.141 4.141 4.088 0.053 RESID 21 (C): CA 61.968 61.968 64.698 -2.730 RESID 21 (C): H 8.311 8.311 8.474 -0.163 RESID 22 (L): N 122.447 122.447 120.690 1.757 RESID 22 (L): HA 4.077 4.077 3.902 0.175 RESID 22 (L): C 176.153 176.153 178.670 -2.517 RESID 22 (L): CA 55.797 55.797 57.916 -2.119 RESID 22 (L): CB 39.312 39.312 41.681 -2.369 RESID 22 (L): H 8.607 8.607 7.802 0.805 RESID 23 (F): N 122.153 122.153 120.477 1.676 RESID 23 (F): HA 4.041 4.041 4.122 -0.081 RESID 23 (F): C 173.959 173.959 177.313 -3.354 RESID 23 (F): CA 59.055 59.055 60.172 -1.117 RESID 23 (F): CB 36.704 36.704 38.563 -1.859 RESID 23 (F): H 8.998 8.998 7.850 1.148 RESID 24 (L): N 118.082 118.082 118.442 -0.360 RESID 24 (L): HA 3.896 3.896 3.614 0.282 RESID 24 (L): C 175.915 175.915 178.957 -3.042 RESID 24 (L): CA 55.787 55.787 57.946 -2.159 RESID 24 (L): CB 39.488 39.488 41.611 -2.123 RESID 24 (L): H 8.653 8.653 8.185 0.468 RESID 25 (S): N 113.414 113.414 115.579 -2.165 RESID 25 (S): HA 4.080 4.080 4.223 -0.143 RESID 25 (S): C 172.719 172.719 176.566 -3.847 RESID 25 (S): CA 61.220 61.220 62.333 -1.113 RESID 25 (S): CB 60.568 60.568 62.864 -2.296 RESID 25 (S): H 8.172 8.172 7.946 0.226 RESID 26 (T): N 117.783 117.783 119.845 -2.062 RESID 26 (T): HA 3.787 3.787 4.064 -0.277 RESID 26 (T): C 175.676 175.676 176.420 -0.744 RESID 26 (T): CA 65.563 65.563 66.175 -0.612 RESID 26 (T): CB 65.262 65.262 68.608 -3.346 RESID 26 (T): H 7.845 7.845 8.360 -0.515 RESID 27 (L): N 121.022 121.022 121.107 -0.085 RESID 27 (L): HA 3.891 3.891 4.000 -0.109 RESID 27 (L): C 175.676 175.676 178.637 -2.961 RESID 27 (L): CA 55.991 55.991 57.873 -1.882 RESID 27 (L): CB 39.194 39.194 41.261 -2.067 RESID 27 (L): H 8.053 8.053 7.759 0.294 RESID 28 (L): N 117.328 117.328 119.657 -2.329 RESID 28 (L): HA 4.040 4.040 3.888 0.152 RESID 28 (L): C 176.439 176.439 179.080 -2.641 RESID 28 (L): CA 55.847 55.847 58.033 -2.187 RESID 28 (L): CB 39.186 39.186 41.649 -2.463 RESID 28 (L): H 8.206 8.206 7.667 0.539 RESID 29 (L): N 119.596 119.596 119.290 0.306 RESID 29 (L): HA 4.173 4.173 3.943 0.230 RESID 29 (L): C 176.773 176.773 179.060 -2.287 RESID 29 (L): CA 55.943 55.943 57.906 -1.963 RESID 29 (L): CB 39.593 39.593 41.767 -2.174 RESID 29 (L): H 8.121 8.121 7.690 0.431 RESID 30 (V): N 118.438 118.438 119.887 -1.449 RESID 30 (V): HA 3.743 3.743 3.588 0.155 RESID 30 (V): C 175.294 175.294 178.062 -2.768 RESID 30 (V): CA 64.164 64.164 67.194 -3.030 RESID 30 (V): CB 29.137 29.137 31.451 -2.314 RESID 30 (V): H 8.429 8.429 7.799 0.630 RESID 31 (L): N 119.064 119.064 120.124 -1.060 RESID 31 (L): HA 4.158 4.158 4.172 -0.014 RESID 31 (L): C 176.058 176.058 179.122 -3.064 RESID 31 (L): CA 55.204 55.204 57.533 -2.329 RESID 31 (L): CB 39.340 39.340 41.578 -2.238 RESID 31 (L): H 8.552 8.552 7.907 0.645 RESID 32 (N): HA 4.632 4.632 4.467 0.165 RESID 32 (N): H 8.148 8.148 8.050 0.098 RESID 33 (K): N 118.261 118.261 118.905 -0.644 RESID 33 (K): HA 4.334 4.334 4.277 0.057 RESID 33 (K): C 174.722 174.722 175.860 -1.138 RESID 33 (K): CA 54.918 54.918 56.899 -1.981 RESID 33 (K): CB 30.315 30.315 34.042 -3.727 RESID 33 (K): H 8.074 8.074 8.012 0.062 RESID 34 (A): N 120.974 120.974 120.853 0.121 RESID 34 (A): HA 4.381 4.381 4.583 -0.202 RESID 34 (A): C 175.557 175.557 175.807 -0.250 RESID 34 (A): CA 50.859 50.859 52.423 -1.564 RESID 34 (A): CB 16.769 16.769 20.265 -3.496 RESID 34 (A): H 8.344 8.344 7.784 0.560 RESID 35 (G): N 105.444 105.444 110.198 -4.754 RESID 35 (G): C 171.431 171.431 173.268 -1.837 RESID 35 (G): CA 43.302 43.302 44.935 -1.633 RESID 35 (G): H 8.192 8.192 8.137 0.055 RESID 36 (R): N 119.296 119.296 118.853 0.443 RESID 36 (R): HA 4.474 4.474 4.474 -0.000 RESID 36 (R): C 173.530 173.530 176.218 -2.688 RESID 36 (R): CA 53.566 53.566 55.553 -1.987 RESID 36 (R): CB 28.281 28.281 31.123 -2.842 RESID 36 (R): H 7.991 7.991 8.113 -0.122 RESID 37 (R): N 120.950 120.950 121.799 -0.849 RESID 37 (R): HA 4.460 4.460 4.519 -0.059 RESID 37 (R): C 173.411 173.411 175.365 -1.954 RESID 37 (R): CA 53.772 53.772 55.244 -1.472 RESID 37 (R): CB 28.416 28.416 31.688 -3.272 RESID 37 (R): H 8.320 8.320 8.570 -0.250 RESID 38 (N): HA 4.806 4.806 4.810 -0.004 RESID 38 (N): C 171.383 171.383 174.342 -2.959 RESID 38 (N): CA 51.070 51.070 52.968 -1.899 N HA C CA CB H RESID 3 (K): 2.272 0.226 -2.564 -3.112 -1.831 -0.156 RESID 4 (D): 1.942 -0.013 -1.088 -0.985 -3.646 0.732 RESID 5 (E): 1.000 0.029 -2.195 -2.623 -1.561 -0.419 RESID 6 (T): 0.790 0.040 -2.170 -0.945 -1.495 0.073 RESID 7 (P): ----- 0.219 -1.141 -2.166 -2.283 ----- RESID 8 (F): -2.396 0.038 -2.520 -1.569 -3.311 0.179 RESID 9 (G): -6.227 ----- -3.389 -0.975 ----- 0.116 RESID 10 (V): -7.543 0.114 -4.358 -2.073 -1.858 -0.404 RESID 11 (S): 0.841 0.122 -3.787 -3.118 -1.585 -0.160 RESID 12 (V): -0.300 -0.052 -3.109 -1.692 -2.366 0.473 RESID 13 (A): -0.936 0.012 -4.061 -1.767 -1.826 0.576 RESID 14 (V): -3.033 0.047 -2.967 -2.507 -1.857 -0.325 RESID 15 (G): -1.523 ----- -4.120 -1.786 ----- 0.679 RESID 16 (L): -2.180 0.344 -3.312 -2.093 -2.218 0.347 RESID 17 (A): -0.146 0.155 -2.856 -2.041 -2.365 0.373 RESID 18 (V): -0.735 -0.036 -2.968 -1.598 -2.107 0.775 RESID 19 (F): -1.036 0.145 -3.119 -2.421 -2.296 0.444 RESID 20 (A): -0.808 -0.200 -2.882 -2.060 -2.670 0.536 RESID 21 (C): -2.773 0.053 ----- -2.730 ----- -0.163 RESID 22 (L): 1.757 0.175 -2.517 -2.119 -2.369 0.805 RESID 23 (F): 1.676 -0.081 -3.354 -1.117 -1.859 1.148 RESID 24 (L): -0.360 0.282 -3.042 -2.159 -2.123 0.468 RESID 25 (S): -2.165 -0.143 -3.847 -1.113 -2.296 0.226 RESID 26 (T): -2.062 -0.277 -0.744 -0.612 -3.346 -0.515 RESID 27 (L): -0.085 -0.109 -2.961 -1.882 -2.067 0.294 RESID 28 (L): -2.329 0.152 -2.641 -2.187 -2.463 0.539 RESID 29 (L): 0.306 0.230 -2.287 -1.963 -2.174 0.431 RESID 30 (V): -1.449 0.155 -2.768 -3.030 -2.314 0.630 RESID 31 (L): -1.060 -0.014 -3.064 -2.329 -2.238 0.645 RESID 32 (N): ----- 0.165 ----- ----- ----- 0.098 RESID 33 (K): -0.644 0.057 -1.138 -1.981 -3.727 0.062 RESID 34 (A): 0.121 -0.202 -0.250 -1.564 -3.496 0.560 RESID 35 (G): -4.754 ----- -1.837 -1.633 ----- 0.055 RESID 36 (R): 0.443 -0.000 -2.688 -1.987 -2.842 -0.122 RESID 37 (R): -0.849 -0.059 -1.954 -1.472 -3.272 -0.250 RESID 38 (N): ----- -0.004 -2.959 -1.899 ----- ----- DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 34 Average Difference: 1.001 +/- 2.157 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 39 Average Difference: -0.066 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 2.831 ppm Count: 34 Average Difference: 2.666 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 2.016 ppm Count: 35 Average Difference: 1.923 +/- 0.613 ppm DATA CS_STAT_INFO CB RMS: 2.474 ppm Count: 30 Average Difference: 2.395 +/- 0.628 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 35 Average Difference: -0.251 +/- 0.404 ppm