For BMRB entry 19512: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.734 -0.411 RESID 658 (Q): C 175.454 175.454 174.573 0.881 RESID 658 (Q): CA 56.398 56.398 55.633 0.765 RESID 658 (Q): CB 29.275 29.275 30.346 -1.071 RESID 659 (E): N 122.875 122.875 122.518 0.357 RESID 659 (E): HA 4.282 4.282 4.461 -0.179 RESID 659 (E): C 176.491 176.491 176.871 -0.380 RESID 659 (E): CA 57.090 57.090 55.501 1.589 RESID 659 (E): CB 30.180 30.180 31.029 -0.849 RESID 659 (E): H 8.705 8.705 8.637 0.068 RESID 660 (L): N 122.615 122.615 120.272 2.343 RESID 660 (L): HA 4.303 4.303 4.349 -0.046 RESID 660 (L): C 176.867 176.867 176.777 0.090 RESID 660 (L): CA 55.876 55.876 55.560 0.316 RESID 660 (L): CB 42.573 42.573 41.940 0.633 RESID 660 (L): H 8.446 8.446 8.521 -0.075 RESID 661 (L): N 120.426 120.426 117.439 2.987 RESID 661 (L): HA 4.386 4.386 4.492 -0.106 RESID 661 (L): C 176.745 176.745 177.308 -0.563 RESID 661 (L): CA 54.982 54.982 54.690 0.292 RESID 661 (L): CB 42.712 42.712 41.700 1.012 RESID 661 (L): H 8.083 8.083 7.798 0.285 RESID 662 (E): N 121.380 121.380 119.684 1.696 RESID 662 (E): HA 4.365 4.365 4.402 -0.037 RESID 662 (E): C 176.785 176.785 177.606 -0.821 RESID 662 (E): CA 56.426 56.426 55.943 0.483 RESID 662 (E): CB 29.979 29.979 30.718 -0.739 RESID 662 (E): H 8.290 8.290 7.553 0.737 RESID 663 (L): N 122.863 122.863 125.362 -2.499 RESID 663 (L): HA 4.176 4.176 4.051 0.125 RESID 663 (L): C 177.682 177.682 178.437 -0.755 RESID 663 (L): CA 56.932 56.932 58.511 -1.579 RESID 663 (L): CB 42.377 42.377 41.962 0.415 RESID 663 (L): H 8.295 8.295 8.887 -0.592 RESID 664 (D): N 118.481 118.481 119.220 -0.739 RESID 664 (D): HA 4.469 4.469 4.422 0.047 RESID 664 (D): C 177.764 177.764 179.088 -1.324 RESID 664 (D): CA 55.797 55.797 57.902 -2.105 RESID 664 (D): CB 40.721 40.721 40.054 0.667 RESID 664 (D): H 8.524 8.524 8.590 -0.066 RESID 665 (K): N 120.499 120.499 119.202 1.297 RESID 665 (K): HA 4.101 4.101 4.094 0.007 RESID 665 (K): C 177.845 177.845 179.224 -1.379 RESID 665 (K): CA 58.259 58.259 59.281 -1.022 RESID 665 (K): CB 32.295 32.295 32.344 -0.049 RESID 665 (K): H 8.029 8.029 7.846 0.183 RESID 666 (W): N 119.813 119.813 119.196 0.617 RESID 666 (W): HA 4.530 4.530 4.593 -0.063 RESID 666 (W): C 177.158 177.158 177.710 -0.552 RESID 666 (W): CA 58.936 58.936 59.777 -0.841 RESID 666 (W): CB 29.208 29.208 29.643 -0.435 RESID 666 (W): H 7.927 7.927 7.805 0.122 RESID 667 (A): N 121.451 121.451 122.774 -1.323 RESID 667 (A): HA 4.130 4.130 4.169 -0.039 RESID 667 (A): C 180.006 180.006 179.409 0.597 RESID 667 (A): CA 55.167 55.167 55.299 -0.132 RESID 667 (A): CB 18.602 18.602 18.153 0.449 RESID 667 (A): H 8.166 8.166 8.381 -0.215 RESID 668 (S): N 113.231 113.231 113.569 -0.338 RESID 668 (S): HA 4.308 4.308 4.374 -0.066 RESID 668 (S): C 176.031 176.031 176.630 -0.599 RESID 668 (S): CA 61.301 61.301 61.473 -0.172 RESID 668 (S): CB 63.049 63.049 63.109 -0.060 RESID 668 (S): H 8.145 8.145 7.956 0.189 RESID 669 (L): N 122.954 122.954 122.623 0.331 RESID 669 (L): HA 4.174 4.174 4.372 -0.198 RESID 669 (L): C 178.390 178.390 178.609 -0.219 RESID 669 (L): CA 57.880 57.880 58.394 -0.514 RESID 669 (L): CB 41.912 41.912 41.887 0.025 RESID 669 (L): H 7.856 7.856 7.433 0.423 RESID 670 (W): N 118.401 118.401 120.515 -2.114 RESID 670 (W): HA 4.558 4.558 4.348 0.210 RESID 670 (W): C 177.987 177.987 177.816 0.171 RESID 670 (W): CA 60.048 60.048 61.196 -1.148 RESID 670 (W): CB 29.500 29.500 29.549 -0.049 RESID 670 (W): H 8.058 8.058 7.764 0.294 RESID 671 (A): N 120.051 120.051 120.223 -0.172 RESID 671 (A): HA 4.091 4.091 4.341 -0.250 RESID 671 (A): C 179.353 179.353 178.241 1.112 RESID 671 (A): CA 54.865 54.865 54.194 0.671 RESID 671 (A): CB 18.397 18.397 18.199 0.198 RESID 671 (A): H 8.022 8.022 7.791 0.231 RESID 672 (W): N 118.053 118.053 118.931 -0.878 RESID 672 (W): HA 4.331 4.331 4.367 -0.036 RESID 672 (W): C 177.849 177.849 178.357 -0.508 RESID 672 (W): CA 60.326 60.326 60.694 -0.368 RESID 672 (W): CB 29.265 29.265 29.749 -0.484 RESID 672 (W): H 7.933 7.933 7.521 0.412 RESID 673 (F): N 118.403 118.403 118.193 0.210 RESID 673 (F): HA 4.117 4.117 4.086 0.031 RESID 673 (F): C 176.493 176.493 176.717 -0.224 RESID 673 (F): CA 60.158 60.158 62.126 -1.968 RESID 673 (F): CB 39.143 39.143 38.750 0.393 RESID 673 (F): H 8.156 8.156 7.939 0.217 RESID 674 (A): N 120.989 120.989 119.091 1.898 RESID 674 (A): HA 4.081 4.081 4.294 -0.213 RESID 674 (A): C 178.757 178.757 178.179 0.578 RESID 674 (A): CA 54.073 54.073 52.227 1.846 RESID 674 (A): CB 18.369 18.369 18.545 -0.176 RESID 674 (A): H 7.894 7.894 7.961 -0.067 RESID 675 (I): N 116.059 116.059 121.425 -5.366 RESID 675 (I): HA 3.903 3.903 4.016 -0.113 RESID 675 (I): C 176.905 176.905 175.367 1.538 RESID 675 (I): CA 63.030 63.030 61.258 1.772 RESID 675 (I): CB 38.441 38.441 35.154 3.287 RESID 675 (I): H 7.817 7.817 8.214 -0.397 RESID 676 (T): N 113.208 113.208 114.405 -1.197 RESID 676 (T): HA 3.879 3.879 4.014 -0.136 RESID 676 (T): C 175.302 175.302 174.289 1.013 RESID 676 (T): CA 64.650 64.650 61.526 3.124 RESID 676 (T): CB 69.044 69.044 68.711 0.333 RESID 676 (T): H 7.714 7.714 8.235 -0.521 RESID 677 (N): N 119.245 119.245 118.859 0.386 RESID 677 (N): HA 4.552 4.552 4.770 -0.218 RESID 677 (N): C 175.961 175.961 176.137 -0.176 RESID 677 (N): CA 54.780 54.780 54.289 0.491 RESID 677 (N): CB 38.428 38.428 38.801 -0.373 RESID 677 (N): H 7.976 7.976 7.530 0.446 RESID 678 (W): N 119.308 119.308 116.876 2.432 RESID 678 (W): HA 4.580 4.580 4.881 -0.301 RESID 678 (W): C 176.863 176.863 176.813 0.050 RESID 678 (W): CA 58.992 58.992 56.732 2.260 RESID 678 (W): CB 29.686 29.686 29.378 0.308 RESID 678 (W): H 7.801 7.801 7.265 0.536 RESID 679 (L): N 117.827 117.827 121.028 -3.201 RESID 679 (L): HA 3.968 3.968 3.825 0.143 RESID 679 (L): C 177.391 177.391 178.871 -1.480 RESID 679 (L): CA 56.758 56.758 57.417 -0.659 RESID 679 (L): CB 41.751 41.751 40.883 0.868 RESID 679 (L): H 7.769 7.769 6.863 0.906 RESID 680 (W): N 117.076 117.076 119.089 -2.013 RESID 680 (W): HA 4.343 4.343 4.285 0.058 RESID 680 (W): C 176.337 176.337 177.081 -0.744 RESID 680 (W): CA 58.707 58.707 60.281 -1.574 RESID 680 (W): CB 29.231 29.231 29.540 -0.309 RESID 680 (W): H 7.531 7.531 7.852 -0.321 RESID 681 (Y): N 116.306 116.306 117.557 -1.251 RESID 681 (Y): HA 4.209 4.209 4.388 -0.179 RESID 681 (Y): C 175.629 175.629 175.993 -0.364 RESID 681 (Y): CA 59.465 59.465 60.127 -0.662 RESID 681 (Y): CB 39.070 39.070 39.160 -0.090 RESID 681 (Y): H 7.460 7.460 7.564 -0.104 RESID 682 (I): N 115.813 115.813 119.941 -4.128 RESID 682 (I): HA 4.158 4.158 4.281 -0.123 RESID 682 (I): C 174.365 174.365 174.903 -0.538 RESID 682 (I): CA 61.279 61.279 60.285 0.994 RESID 682 (I): CB 38.796 38.796 36.762 2.034 RESID 682 (I): H 7.495 7.495 7.603 -0.108 N HA C CA CB H RESID 659 (E): 0.357 -0.179 -0.380 1.589 -0.849 0.068 RESID 660 (L): 2.343 -0.046 0.090 0.316 0.633 -0.075 RESID 661 (L): 2.987 -0.106 -0.563 0.292 1.012 0.285 RESID 662 (E): 1.696 -0.037 -0.821 0.483 -0.739 0.737 RESID 663 (L): -2.499 0.125 -0.755 -1.579 0.415 -0.592 RESID 664 (D): -0.739 0.047 -1.324 -2.105 0.667 -0.066 RESID 665 (K): 1.297 0.007 -1.379 -1.022 -0.049 0.183 RESID 666 (W): 0.617 -0.063 -0.552 -0.841 -0.435 0.122 RESID 667 (A): -1.323 -0.039 0.597 -0.132 0.449 -0.215 RESID 668 (S): -0.338 -0.066 -0.599 -0.172 -0.060 0.189 RESID 669 (L): 0.331 -0.198 -0.219 -0.514 0.025 0.423 RESID 670 (W): -2.114 0.210 0.171 -1.148 -0.049 0.294 RESID 671 (A): -0.172 -0.250 1.112 0.671 0.198 0.231 RESID 672 (W): -0.878 -0.036 -0.508 -0.368 -0.484 0.412 RESID 673 (F): 0.210 0.031 -0.224 -1.968 0.393 0.217 RESID 674 (A): 1.898 -0.213 0.578 1.846 -0.176 -0.067 RESID 675 (I): -5.366 -0.113 1.538 1.772 3.287 -0.397 RESID 676 (T): -1.197 -0.136 1.013 3.124 0.333 -0.521 RESID 677 (N): 0.386 -0.218 -0.176 0.491 -0.373 0.446 RESID 678 (W): 2.432 -0.301 0.050 2.260 0.308 0.536 RESID 679 (L): -3.201 0.143 -1.480 -0.659 0.868 0.906 RESID 680 (W): -2.013 0.058 -0.744 -1.574 -0.309 -0.321 RESID 681 (Y): -1.251 -0.179 -0.364 -0.662 -0.090 -0.104 RESID 682 (I): -4.128 -0.123 -0.538 0.994 2.034 -0.108 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 24 Average Difference: 0.444 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 25 Average Difference: 0.084 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 25 Average Difference: 0.184 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 25 Average Difference: -0.074 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 25 Average Difference: -0.237 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 24 Average Difference: -0.108 +/- 0.376 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.515 -0.192 RESID 658 (Q): C 175.454 175.454 174.915 0.539 RESID 658 (Q): CA 56.398 56.398 55.714 0.684 RESID 658 (Q): CB 29.275 29.275 29.833 -0.558 RESID 659 (E): N 122.875 122.875 124.128 -1.253 RESID 659 (E): HA 4.282 4.282 4.555 -0.273 RESID 659 (E): C 176.491 176.491 176.381 0.110 RESID 659 (E): CA 57.090 57.090 55.717 1.373 RESID 659 (E): CB 30.180 30.180 29.717 0.463 RESID 659 (E): H 8.705 8.705 8.817 -0.112 RESID 660 (L): N 122.615 122.615 124.955 -2.340 RESID 660 (L): HA 4.303 4.303 4.367 -0.064 RESID 660 (L): C 176.867 176.867 176.609 0.258 RESID 660 (L): CA 55.876 55.876 55.177 0.699 RESID 660 (L): CB 42.573 42.573 41.893 0.680 RESID 660 (L): H 8.446 8.446 8.770 -0.324 RESID 661 (L): N 120.426 120.426 116.756 3.670 RESID 661 (L): HA 4.386 4.386 4.522 -0.136 RESID 661 (L): C 176.745 176.745 177.310 -0.565 RESID 661 (L): CA 54.982 54.982 54.483 0.499 RESID 661 (L): CB 42.712 42.712 41.707 1.005 RESID 661 (L): H 8.083 8.083 7.886 0.197 RESID 662 (E): N 121.380 121.380 119.645 1.735 RESID 662 (E): HA 4.365 4.365 4.503 -0.138 RESID 662 (E): C 176.785 176.785 177.239 -0.454 RESID 662 (E): CA 56.426 56.426 55.431 0.995 RESID 662 (E): CB 29.979 29.979 31.086 -1.107 RESID 662 (E): H 8.290 8.290 7.523 0.767 RESID 663 (L): N 122.863 122.863 122.744 0.119 RESID 663 (L): HA 4.176 4.176 4.211 -0.035 RESID 663 (L): C 177.682 177.682 178.107 -0.425 RESID 663 (L): CA 56.932 56.932 57.378 -0.446 RESID 663 (L): CB 42.377 42.377 42.038 0.339 RESID 663 (L): H 8.295 8.295 8.741 -0.446 RESID 664 (D): N 118.481 118.481 119.957 -1.476 RESID 664 (D): HA 4.469 4.469 4.406 0.063 RESID 664 (D): C 177.764 177.764 178.600 -0.836 RESID 664 (D): CA 55.797 55.797 57.571 -1.774 RESID 664 (D): CB 40.721 40.721 39.830 0.891 RESID 664 (D): H 8.524 8.524 8.391 0.133 RESID 665 (K): N 120.499 120.499 119.000 1.499 RESID 665 (K): HA 4.101 4.101 4.045 0.056 RESID 665 (K): C 177.845 177.845 178.293 -0.448 RESID 665 (K): CA 58.259 58.259 59.036 -0.777 RESID 665 (K): CB 32.295 32.295 32.493 -0.198 RESID 665 (K): H 8.029 8.029 8.299 -0.270 RESID 666 (W): N 119.813 119.813 117.858 1.955 RESID 666 (W): HA 4.530 4.530 4.598 -0.068 RESID 666 (W): C 177.158 177.158 177.678 -0.520 RESID 666 (W): CA 58.936 58.936 58.945 -0.009 RESID 666 (W): CB 29.208 29.208 29.884 -0.676 RESID 666 (W): H 7.927 7.927 7.510 0.417 RESID 667 (A): N 121.451 121.451 122.631 -1.180 RESID 667 (A): HA 4.130 4.130 4.186 -0.056 RESID 667 (A): C 180.006 180.006 179.233 0.773 RESID 667 (A): CA 55.167 55.167 55.206 -0.039 RESID 667 (A): CB 18.602 18.602 18.087 0.515 RESID 667 (A): H 8.166 8.166 8.209 -0.043 RESID 668 (S): N 113.231 113.231 113.422 -0.191 RESID 668 (S): HA 4.308 4.308 4.360 -0.052 RESID 668 (S): C 176.031 176.031 176.670 -0.639 RESID 668 (S): CA 61.301 61.301 60.992 0.309 RESID 668 (S): CB 63.049 63.049 63.196 -0.147 RESID 668 (S): H 8.145 8.145 7.921 0.224 RESID 669 (L): N 122.954 122.954 123.112 -0.158 RESID 669 (L): HA 4.174 4.174 4.335 -0.161 RESID 669 (L): C 178.390 178.390 178.142 0.248 RESID 669 (L): CA 57.880 57.880 58.315 -0.435 RESID 669 (L): CB 41.912 41.912 42.122 -0.210 RESID 669 (L): H 7.856 7.856 7.528 0.328 RESID 670 (W): N 118.401 118.401 120.785 -2.384 RESID 670 (W): HA 4.558 4.558 4.405 0.153 RESID 670 (W): C 177.987 177.987 178.047 -0.060 RESID 670 (W): CA 60.048 60.048 61.532 -1.484 RESID 670 (W): CB 29.500 29.500 29.866 -0.366 RESID 670 (W): H 8.058 8.058 7.732 0.326 RESID 671 (A): N 120.051 120.051 120.271 -0.220 RESID 671 (A): HA 4.091 4.091 4.395 -0.304 RESID 671 (A): C 179.353 179.353 178.828 0.525 RESID 671 (A): CA 54.865 54.865 54.623 0.242 RESID 671 (A): CB 18.397 18.397 17.969 0.428 RESID 671 (A): H 8.022 8.022 7.916 0.106 RESID 672 (W): N 118.053 118.053 120.077 -2.024 RESID 672 (W): HA 4.331 4.331 4.351 -0.020 RESID 672 (W): C 177.849 177.849 178.417 -0.568 RESID 672 (W): CA 60.326 60.326 61.227 -0.901 RESID 672 (W): CB 29.265 29.265 29.450 -0.185 RESID 672 (W): H 7.933 7.933 7.462 0.471 RESID 673 (F): N 118.403 118.403 118.244 0.159 RESID 673 (F): HA 4.117 4.117 4.189 -0.072 RESID 673 (F): C 176.493 176.493 176.946 -0.453 RESID 673 (F): CA 60.158 60.158 61.906 -1.748 RESID 673 (F): CB 39.143 39.143 38.680 0.463 RESID 673 (F): H 8.156 8.156 7.801 0.355 RESID 674 (A): N 120.989 120.989 119.566 1.423 RESID 674 (A): HA 4.081 4.081 4.346 -0.265 RESID 674 (A): C 178.757 178.757 178.212 0.545 RESID 674 (A): CA 54.073 54.073 52.509 1.564 RESID 674 (A): CB 18.369 18.369 18.524 -0.155 RESID 674 (A): H 7.894 7.894 8.002 -0.108 RESID 675 (I): N 116.059 116.059 120.320 -4.261 RESID 675 (I): HA 3.903 3.903 4.046 -0.143 RESID 675 (I): C 176.905 176.905 175.330 1.575 RESID 675 (I): CA 63.030 63.030 61.199 1.831 RESID 675 (I): CB 38.441 38.441 35.849 2.592 RESID 675 (I): H 7.817 7.817 7.954 -0.137 RESID 676 (T): N 113.208 113.208 118.514 -5.306 RESID 676 (T): HA 3.879 3.879 4.015 -0.136 RESID 676 (T): C 175.302 175.302 174.414 0.888 RESID 676 (T): CA 64.650 64.650 62.082 2.568 RESID 676 (T): CB 69.044 69.044 68.374 0.670 RESID 676 (T): H 7.714 7.714 7.710 0.004 RESID 677 (N): N 119.245 119.245 118.223 1.022 RESID 677 (N): HA 4.552 4.552 4.767 -0.215 RESID 677 (N): C 175.961 175.961 176.450 -0.489 RESID 677 (N): CA 54.780 54.780 54.079 0.701 RESID 677 (N): CB 38.428 38.428 38.810 -0.383 RESID 677 (N): H 7.976 7.976 7.481 0.495 RESID 678 (W): N 119.308 119.308 118.346 0.962 RESID 678 (W): HA 4.580 4.580 4.844 -0.264 RESID 678 (W): C 176.863 176.863 176.754 0.109 RESID 678 (W): CA 58.992 58.992 57.381 1.611 RESID 678 (W): CB 29.686 29.686 28.759 0.927 RESID 678 (W): H 7.801 7.801 7.177 0.624 RESID 679 (L): N 117.827 117.827 121.180 -3.353 RESID 679 (L): HA 3.968 3.968 3.792 0.176 RESID 679 (L): C 177.391 177.391 178.646 -1.255 RESID 679 (L): CA 56.758 56.758 57.298 -0.540 RESID 679 (L): CB 41.751 41.751 41.135 0.616 RESID 679 (L): H 7.769 7.769 6.898 0.871 RESID 680 (W): N 117.076 117.076 119.890 -2.814 RESID 680 (W): HA 4.343 4.343 4.374 -0.031 RESID 680 (W): C 176.337 176.337 176.755 -0.418 RESID 680 (W): CA 58.707 58.707 59.196 -0.489 RESID 680 (W): CB 29.231 29.231 28.645 0.586 RESID 680 (W): H 7.531 7.531 7.813 -0.282 RESID 681 (Y): N 116.306 116.306 121.053 -4.747 RESID 681 (Y): HA 4.209 4.209 3.122 1.087 RESID 681 (Y): C 175.629 175.629 175.275 0.354 RESID 681 (Y): CA 59.465 59.465 59.761 -0.297 RESID 681 (Y): CB 39.070 39.070 38.762 0.308 RESID 681 (Y): H 7.460 7.460 7.124 0.336 RESID 682 (I): N 115.813 115.813 119.295 -3.482 RESID 682 (I): HA 4.158 4.158 4.102 0.056 RESID 682 (I): C 174.365 174.365 175.062 -0.697 RESID 682 (I): CA 61.279 61.279 60.279 1.000 RESID 682 (I): CB 38.796 38.796 36.863 1.933 RESID 682 (I): H 7.495 7.495 7.388 0.107 N HA C CA CB H RESID 659 (E): -1.253 -0.273 0.110 1.373 0.463 -0.112 RESID 660 (L): -2.340 -0.064 0.258 0.699 0.680 -0.324 RESID 661 (L): 3.670 -0.136 -0.565 0.499 1.005 0.197 RESID 662 (E): 1.735 -0.138 -0.454 0.995 -1.107 0.767 RESID 663 (L): 0.119 -0.035 -0.425 -0.446 0.339 -0.446 RESID 664 (D): -1.476 0.063 -0.836 -1.774 0.891 0.133 RESID 665 (K): 1.499 0.056 -0.448 -0.777 -0.198 -0.270 RESID 666 (W): 1.955 -0.068 -0.520 -0.009 -0.676 0.417 RESID 667 (A): -1.180 -0.056 0.773 -0.039 0.515 -0.043 RESID 668 (S): -0.191 -0.052 -0.639 0.309 -0.147 0.224 RESID 669 (L): -0.158 -0.161 0.248 -0.435 -0.210 0.328 RESID 670 (W): -2.384 0.153 -0.060 -1.484 -0.366 0.326 RESID 671 (A): -0.220 -0.304 0.525 0.242 0.428 0.106 RESID 672 (W): -2.024 -0.020 -0.568 -0.901 -0.185 0.471 RESID 673 (F): 0.159 -0.072 -0.453 -1.748 0.463 0.355 RESID 674 (A): 1.423 -0.265 0.545 1.564 -0.155 -0.108 RESID 675 (I): -4.261 -0.143 1.575 1.831 2.592 -0.137 RESID 676 (T): -5.306 -0.136 0.888 2.568 0.670 0.004 RESID 677 (N): 1.022 -0.215 -0.489 0.701 -0.383 0.495 RESID 678 (W): 0.962 -0.264 0.109 1.611 0.927 0.624 RESID 679 (L): -3.353 0.176 -1.255 -0.540 0.616 0.871 RESID 680 (W): -2.814 -0.031 -0.418 -0.489 0.586 -0.282 RESID 681 (Y): -4.747 1.087 0.354 -0.297 0.308 0.336 RESID 682 (I): -3.482 0.056 -0.697 1.000 1.933 0.107 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 24 Average Difference: 0.944 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 25 Average Difference: 0.041 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.642 ppm Count: 25 Average Difference: 0.076 +/- 0.650 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 25 Average Difference: -0.206 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 25 Average Difference: -0.337 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 24 Average Difference: -0.168 +/- 0.348 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.550 -0.227 RESID 658 (Q): C 175.454 175.454 174.981 0.473 RESID 658 (Q): CA 56.398 56.398 54.988 1.410 RESID 658 (Q): CB 29.275 29.275 30.158 -0.883 RESID 659 (E): N 122.875 122.875 119.784 3.091 RESID 659 (E): HA 4.282 4.282 4.481 -0.199 RESID 659 (E): C 176.491 176.491 176.642 -0.151 RESID 659 (E): CA 57.090 57.090 55.921 1.169 RESID 659 (E): CB 30.180 30.180 30.843 -0.663 RESID 659 (E): H 8.705 8.705 8.658 0.047 RESID 660 (L): N 122.615 122.615 119.649 2.966 RESID 660 (L): HA 4.303 4.303 4.408 -0.105 RESID 660 (L): C 176.867 176.867 176.900 -0.033 RESID 660 (L): CA 55.876 55.876 55.340 0.536 RESID 660 (L): CB 42.573 42.573 42.205 0.368 RESID 660 (L): H 8.446 8.446 8.287 0.159 RESID 661 (L): N 120.426 120.426 117.369 3.057 RESID 661 (L): HA 4.386 4.386 4.529 -0.143 RESID 661 (L): C 176.745 176.745 177.237 -0.492 RESID 661 (L): CA 54.982 54.982 54.648 0.334 RESID 661 (L): CB 42.712 42.712 41.861 0.851 RESID 661 (L): H 8.083 8.083 7.829 0.254 RESID 662 (E): N 121.380 121.380 119.301 2.079 RESID 662 (E): HA 4.365 4.365 4.536 -0.171 RESID 662 (E): C 176.785 176.785 177.069 -0.284 RESID 662 (E): CA 56.426 56.426 55.487 0.939 RESID 662 (E): CB 29.979 29.979 31.281 -1.302 RESID 662 (E): H 8.290 8.290 7.708 0.582 RESID 663 (L): N 122.863 122.863 124.120 -1.257 RESID 663 (L): HA 4.176 4.176 4.220 -0.044 RESID 663 (L): C 177.682 177.682 178.213 -0.531 RESID 663 (L): CA 56.932 56.932 57.535 -0.603 RESID 663 (L): CB 42.377 42.377 42.082 0.295 RESID 663 (L): H 8.295 8.295 8.806 -0.511 RESID 664 (D): N 118.481 118.481 120.100 -1.619 RESID 664 (D): HA 4.469 4.469 4.396 0.073 RESID 664 (D): C 177.764 177.764 178.386 -0.622 RESID 664 (D): CA 55.797 55.797 58.126 -2.329 RESID 664 (D): CB 40.721 40.721 40.667 0.054 RESID 664 (D): H 8.524 8.524 8.500 0.024 RESID 665 (K): N 120.499 120.499 118.273 2.226 RESID 665 (K): HA 4.101 4.101 4.094 0.007 RESID 665 (K): C 177.845 177.845 178.312 -0.467 RESID 665 (K): CA 58.259 58.259 58.784 -0.525 RESID 665 (K): CB 32.295 32.295 32.241 0.054 RESID 665 (K): H 8.029 8.029 8.176 -0.147 RESID 666 (W): N 119.813 119.813 118.223 1.590 RESID 666 (W): HA 4.530 4.530 4.647 -0.117 RESID 666 (W): C 177.158 177.158 177.436 -0.278 RESID 666 (W): CA 58.936 58.936 58.810 0.126 RESID 666 (W): CB 29.208 29.208 30.029 -0.821 RESID 666 (W): H 7.927 7.927 7.602 0.325 RESID 667 (A): N 121.451 121.451 122.638 -1.187 RESID 667 (A): HA 4.130 4.130 4.184 -0.054 RESID 667 (A): C 180.006 180.006 179.178 0.828 RESID 667 (A): CA 55.167 55.167 55.219 -0.052 RESID 667 (A): CB 18.602 18.602 18.046 0.556 RESID 667 (A): H 8.166 8.166 8.222 -0.056 RESID 668 (S): N 113.231 113.231 113.484 -0.253 RESID 668 (S): HA 4.308 4.308 4.340 -0.032 RESID 668 (S): C 176.031 176.031 176.747 -0.716 RESID 668 (S): CA 61.301 61.301 60.932 0.369 RESID 668 (S): CB 63.049 63.049 63.229 -0.180 RESID 668 (S): H 8.145 8.145 7.917 0.228 RESID 669 (L): N 122.954 122.954 123.211 -0.257 RESID 669 (L): HA 4.174 4.174 4.392 -0.218 RESID 669 (L): C 178.390 178.390 178.176 0.214 RESID 669 (L): CA 57.880 57.880 58.417 -0.537 RESID 669 (L): CB 41.912 41.912 42.152 -0.240 RESID 669 (L): H 7.856 7.856 7.530 0.326 RESID 670 (W): N 118.401 118.401 120.858 -2.457 RESID 670 (W): HA 4.558 4.558 4.394 0.164 RESID 670 (W): C 177.987 177.987 178.037 -0.050 RESID 670 (W): CA 60.048 60.048 61.644 -1.596 RESID 670 (W): CB 29.500 29.500 29.819 -0.319 RESID 670 (W): H 8.058 8.058 7.789 0.269 RESID 671 (A): N 120.051 120.051 120.677 -0.626 RESID 671 (A): HA 4.091 4.091 4.311 -0.220 RESID 671 (A): C 179.353 179.353 178.035 1.318 RESID 671 (A): CA 54.865 54.865 54.592 0.273 RESID 671 (A): CB 18.397 18.397 17.978 0.419 RESID 671 (A): H 8.022 8.022 7.866 0.156 RESID 672 (W): N 118.053 118.053 118.496 -0.443 RESID 672 (W): HA 4.331 4.331 4.309 0.022 RESID 672 (W): C 177.849 177.849 178.649 -0.800 RESID 672 (W): CA 60.326 60.326 60.434 -0.108 RESID 672 (W): CB 29.265 29.265 29.566 -0.301 RESID 672 (W): H 7.933 7.933 7.392 0.541 RESID 673 (F): N 118.403 118.403 118.192 0.211 RESID 673 (F): HA 4.117 4.117 4.186 -0.069 RESID 673 (F): C 176.493 176.493 176.797 -0.304 RESID 673 (F): CA 60.158 60.158 61.720 -1.562 RESID 673 (F): CB 39.143 39.143 38.669 0.474 RESID 673 (F): H 8.156 8.156 7.836 0.320 RESID 674 (A): N 120.989 120.989 119.506 1.483 RESID 674 (A): HA 4.081 4.081 4.351 -0.270 RESID 674 (A): C 178.757 178.757 178.349 0.408 RESID 674 (A): CA 54.073 54.073 52.274 1.799 RESID 674 (A): CB 18.369 18.369 18.592 -0.223 RESID 674 (A): H 7.894 7.894 7.677 0.217 RESID 675 (I): N 116.059 116.059 120.595 -4.536 RESID 675 (I): HA 3.903 3.903 4.025 -0.122 RESID 675 (I): C 176.905 176.905 175.116 1.789 RESID 675 (I): CA 63.030 63.030 61.325 1.706 RESID 675 (I): CB 38.441 38.441 34.944 3.497 RESID 675 (I): H 7.817 7.817 8.029 -0.212 RESID 676 (T): N 113.208 113.208 117.363 -4.155 RESID 676 (T): HA 3.879 3.879 3.960 -0.081 RESID 676 (T): C 175.302 175.302 174.790 0.512 RESID 676 (T): CA 64.650 64.650 62.296 2.354 RESID 676 (T): CB 69.044 69.044 68.794 0.250 RESID 676 (T): H 7.714 7.714 8.434 -0.720 RESID 677 (N): N 119.245 119.245 120.101 -0.856 RESID 677 (N): HA 4.552 4.552 4.680 -0.128 RESID 677 (N): C 175.961 175.961 176.324 -0.363 RESID 677 (N): CA 54.780 54.780 54.607 0.173 RESID 677 (N): CB 38.428 38.428 38.193 0.235 RESID 677 (N): H 7.976 7.976 8.523 -0.547 RESID 678 (W): N 119.308 119.308 117.319 1.989 RESID 678 (W): HA 4.580 4.580 4.914 -0.334 RESID 678 (W): C 176.863 176.863 177.407 -0.544 RESID 678 (W): CA 58.992 58.992 57.748 1.244 RESID 678 (W): CB 29.686 29.686 29.059 0.627 RESID 678 (W): H 7.801 7.801 7.385 0.416 RESID 679 (L): N 117.827 117.827 120.689 -2.862 RESID 679 (L): HA 3.968 3.968 3.679 0.289 RESID 679 (L): C 177.391 177.391 178.645 -1.254 RESID 679 (L): CA 56.758 56.758 57.341 -0.583 RESID 679 (L): CB 41.751 41.751 41.014 0.737 RESID 679 (L): H 7.769 7.769 6.971 0.798 RESID 680 (W): N 117.076 117.076 120.334 -3.258 RESID 680 (W): HA 4.343 4.343 4.314 0.029 RESID 680 (W): C 176.337 176.337 177.580 -1.243 RESID 680 (W): CA 58.707 58.707 61.141 -2.434 RESID 680 (W): CB 29.231 29.231 29.360 -0.129 RESID 680 (W): H 7.531 7.531 8.046 -0.515 RESID 681 (Y): N 116.306 116.306 119.102 -2.796 RESID 681 (Y): HA 4.209 4.209 4.358 -0.149 RESID 681 (Y): C 175.629 175.629 176.067 -0.438 RESID 681 (Y): CA 59.465 59.465 60.514 -1.050 RESID 681 (Y): CB 39.070 39.070 39.111 -0.041 RESID 681 (Y): H 7.460 7.460 7.659 -0.199 RESID 682 (I): N 115.813 115.813 119.027 -3.214 RESID 682 (I): HA 4.158 4.158 4.268 -0.110 RESID 682 (I): C 174.365 174.365 174.991 -0.626 RESID 682 (I): CA 61.279 61.279 60.350 0.929 RESID 682 (I): CB 38.796 38.796 36.807 1.989 RESID 682 (I): H 7.495 7.495 7.568 -0.073 N HA C CA CB H RESID 659 (E): 3.091 -0.199 -0.151 1.169 -0.663 0.047 RESID 660 (L): 2.966 -0.105 -0.033 0.536 0.368 0.159 RESID 661 (L): 3.057 -0.143 -0.492 0.334 0.851 0.254 RESID 662 (E): 2.079 -0.171 -0.284 0.939 -1.302 0.582 RESID 663 (L): -1.257 -0.044 -0.531 -0.603 0.295 -0.511 RESID 664 (D): -1.619 0.073 -0.622 -2.329 0.054 0.024 RESID 665 (K): 2.226 0.007 -0.467 -0.525 0.054 -0.147 RESID 666 (W): 1.590 -0.117 -0.278 0.126 -0.821 0.325 RESID 667 (A): -1.187 -0.054 0.828 -0.052 0.556 -0.056 RESID 668 (S): -0.253 -0.032 -0.716 0.369 -0.180 0.228 RESID 669 (L): -0.257 -0.218 0.214 -0.537 -0.240 0.326 RESID 670 (W): -2.457 0.164 -0.050 -1.596 -0.319 0.269 RESID 671 (A): -0.626 -0.220 1.318 0.273 0.419 0.156 RESID 672 (W): -0.443 0.022 -0.800 -0.108 -0.301 0.541 RESID 673 (F): 0.211 -0.069 -0.304 -1.562 0.474 0.320 RESID 674 (A): 1.483 -0.270 0.408 1.799 -0.223 0.217 RESID 675 (I): -4.536 -0.122 1.789 1.706 3.497 -0.212 RESID 676 (T): -4.155 -0.081 0.512 2.354 0.250 -0.720 RESID 677 (N): -0.856 -0.128 -0.363 0.173 0.235 -0.547 RESID 678 (W): 1.989 -0.334 -0.544 1.244 0.627 0.416 RESID 679 (L): -2.862 0.289 -1.254 -0.583 0.737 0.798 RESID 680 (W): -3.258 0.029 -1.243 -2.434 -0.129 -0.515 RESID 681 (Y): -2.796 -0.149 -0.438 -1.050 -0.041 -0.199 RESID 682 (I): -3.214 -0.110 -0.626 0.929 1.989 -0.073 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 24 Average Difference: 0.462 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 25 Average Difference: 0.088 +/- 0.137 ppm DATA CS_STAT_INFO C RMS: 0.721 ppm Count: 25 Average Difference: 0.146 +/- 0.721 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 25 Average Difference: -0.079 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 25 Average Difference: -0.212 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 24 Average Difference: -0.070 +/- 0.384 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.511 -0.188 RESID 658 (Q): C 175.454 175.454 174.629 0.825 RESID 658 (Q): CA 56.398 56.398 54.896 1.502 RESID 658 (Q): CB 29.275 29.275 30.519 -1.244 RESID 659 (E): N 122.875 122.875 121.526 1.349 RESID 659 (E): HA 4.282 4.282 4.214 0.068 RESID 659 (E): C 176.491 176.491 177.086 -0.595 RESID 659 (E): CA 57.090 57.090 57.072 0.018 RESID 659 (E): CB 30.180 30.180 29.001 1.179 RESID 659 (E): H 8.705 8.705 8.775 -0.070 RESID 660 (L): N 122.615 122.615 124.432 -1.817 RESID 660 (L): HA 4.303 4.303 4.341 -0.038 RESID 660 (L): C 176.867 176.867 176.567 0.300 RESID 660 (L): CA 55.876 55.876 55.236 0.639 RESID 660 (L): CB 42.573 42.573 42.043 0.530 RESID 660 (L): H 8.446 8.446 8.366 0.080 RESID 661 (L): N 120.426 120.426 116.943 3.483 RESID 661 (L): HA 4.386 4.386 4.550 -0.164 RESID 661 (L): C 176.745 176.745 177.368 -0.623 RESID 661 (L): CA 54.982 54.982 54.478 0.504 RESID 661 (L): CB 42.712 42.712 41.760 0.952 RESID 661 (L): H 8.083 8.083 7.762 0.321 RESID 662 (E): N 121.380 121.380 119.935 1.445 RESID 662 (E): HA 4.365 4.365 4.399 -0.034 RESID 662 (E): C 176.785 176.785 177.618 -0.833 RESID 662 (E): CA 56.426 56.426 55.915 0.511 RESID 662 (E): CB 29.979 29.979 30.800 -0.821 RESID 662 (E): H 8.290 8.290 7.548 0.742 RESID 663 (L): N 122.863 122.863 123.782 -0.919 RESID 663 (L): HA 4.176 4.176 4.173 0.003 RESID 663 (L): C 177.682 177.682 178.135 -0.453 RESID 663 (L): CA 56.932 56.932 57.667 -0.735 RESID 663 (L): CB 42.377 42.377 42.017 0.360 RESID 663 (L): H 8.295 8.295 8.766 -0.471 RESID 664 (D): N 118.481 118.481 120.106 -1.625 RESID 664 (D): HA 4.469 4.469 4.451 0.018 RESID 664 (D): C 177.764 177.764 178.660 -0.896 RESID 664 (D): CA 55.797 55.797 58.068 -2.271 RESID 664 (D): CB 40.721 40.721 40.204 0.517 RESID 664 (D): H 8.524 8.524 8.560 -0.036 RESID 665 (K): N 120.499 120.499 118.875 1.624 RESID 665 (K): HA 4.101 4.101 4.038 0.063 RESID 665 (K): C 177.845 177.845 178.262 -0.417 RESID 665 (K): CA 58.259 58.259 58.841 -0.582 RESID 665 (K): CB 32.295 32.295 32.268 0.027 RESID 665 (K): H 8.029 8.029 8.079 -0.050 RESID 666 (W): N 119.813 119.813 118.254 1.559 RESID 666 (W): HA 4.530 4.530 4.658 -0.128 RESID 666 (W): C 177.158 177.158 177.279 -0.121 RESID 666 (W): CA 58.936 58.936 58.397 0.539 RESID 666 (W): CB 29.208 29.208 30.278 -1.070 RESID 666 (W): H 7.927 7.927 7.552 0.375 RESID 667 (A): N 121.451 121.451 122.763 -1.312 RESID 667 (A): HA 4.130 4.130 4.166 -0.036 RESID 667 (A): C 180.006 180.006 179.542 0.464 RESID 667 (A): CA 55.167 55.167 55.139 0.028 RESID 667 (A): CB 18.602 18.602 17.977 0.625 RESID 667 (A): H 8.166 8.166 8.236 -0.070 RESID 668 (S): N 113.231 113.231 113.640 -0.409 RESID 668 (S): HA 4.308 4.308 4.386 -0.078 RESID 668 (S): C 176.031 176.031 176.604 -0.573 RESID 668 (S): CA 61.301 61.301 60.785 0.516 RESID 668 (S): CB 63.049 63.049 63.207 -0.158 RESID 668 (S): H 8.145 8.145 7.920 0.225 RESID 669 (L): N 122.954 122.954 122.717 0.237 RESID 669 (L): HA 4.174 4.174 4.456 -0.282 RESID 669 (L): C 178.390 178.390 177.743 0.647 RESID 669 (L): CA 57.880 57.880 58.316 -0.436 RESID 669 (L): CB 41.912 41.912 42.339 -0.427 RESID 669 (L): H 7.856 7.856 7.589 0.267 RESID 670 (W): N 118.401 118.401 120.820 -2.419 RESID 670 (W): HA 4.558 4.558 4.244 0.314 RESID 670 (W): C 177.987 177.987 178.039 -0.052 RESID 670 (W): CA 60.048 60.048 61.520 -1.472 RESID 670 (W): CB 29.500 29.500 29.796 -0.296 RESID 670 (W): H 8.058 8.058 7.734 0.324 RESID 671 (A): N 120.051 120.051 120.375 -0.324 RESID 671 (A): HA 4.091 4.091 4.336 -0.245 RESID 671 (A): C 179.353 179.353 178.089 1.264 RESID 671 (A): CA 54.865 54.865 54.335 0.530 RESID 671 (A): CB 18.397 18.397 18.088 0.308 RESID 671 (A): H 8.022 8.022 7.813 0.209 RESID 672 (W): N 118.053 118.053 118.857 -0.804 RESID 672 (W): HA 4.331 4.331 4.395 -0.064 RESID 672 (W): C 177.849 177.849 178.524 -0.675 RESID 672 (W): CA 60.326 60.326 60.339 -0.013 RESID 672 (W): CB 29.265 29.265 29.851 -0.586 RESID 672 (W): H 7.933 7.933 7.461 0.472 RESID 673 (F): N 118.403 118.403 118.156 0.247 RESID 673 (F): HA 4.117 4.117 4.160 -0.043 RESID 673 (F): C 176.493 176.493 176.778 -0.285 RESID 673 (F): CA 60.158 60.158 62.021 -1.863 RESID 673 (F): CB 39.143 39.143 38.776 0.367 RESID 673 (F): H 8.156 8.156 8.107 0.049 RESID 674 (A): N 120.989 120.989 119.616 1.373 RESID 674 (A): HA 4.081 4.081 4.479 -0.398 RESID 674 (A): C 178.757 178.757 177.670 1.087 RESID 674 (A): CA 54.073 54.073 51.915 2.158 RESID 674 (A): CB 18.369 18.369 18.711 -0.342 RESID 674 (A): H 7.894 7.894 8.077 -0.183 RESID 675 (I): N 116.059 116.059 116.745 -0.686 RESID 675 (I): HA 3.903 3.903 4.157 -0.254 RESID 675 (I): C 176.905 176.905 175.157 1.748 RESID 675 (I): CA 63.030 63.030 61.177 1.853 RESID 675 (I): CB 38.441 38.441 35.754 2.687 RESID 675 (I): H 7.817 7.817 8.280 -0.463 RESID 676 (T): N 113.208 113.208 118.377 -5.169 RESID 676 (T): HA 3.879 3.879 3.897 -0.018 RESID 676 (T): C 175.302 175.302 174.899 0.403 RESID 676 (T): CA 64.650 64.650 62.424 2.226 RESID 676 (T): CB 69.044 69.044 68.218 0.826 RESID 676 (T): H 7.714 7.714 8.225 -0.511 RESID 677 (N): N 119.245 119.245 120.510 -1.265 RESID 677 (N): HA 4.552 4.552 4.731 -0.179 RESID 677 (N): C 175.961 175.961 176.342 -0.381 RESID 677 (N): CA 54.780 54.780 54.699 0.081 RESID 677 (N): CB 38.428 38.428 38.429 -0.001 RESID 677 (N): H 7.976 7.976 8.499 -0.523 RESID 678 (W): N 119.308 119.308 117.319 1.989 RESID 678 (W): HA 4.580 4.580 4.890 -0.310 RESID 678 (W): C 176.863 176.863 177.431 -0.568 RESID 678 (W): CA 58.992 58.992 57.778 1.214 RESID 678 (W): CB 29.686 29.686 29.018 0.668 RESID 678 (W): H 7.801 7.801 7.348 0.453 RESID 679 (L): N 117.827 117.827 120.615 -2.788 RESID 679 (L): HA 3.968 3.968 3.612 0.356 RESID 679 (L): C 177.391 177.391 178.586 -1.195 RESID 679 (L): CA 56.758 56.758 57.298 -0.540 RESID 679 (L): CB 41.751 41.751 40.934 0.817 RESID 679 (L): H 7.769 7.769 6.999 0.770 RESID 680 (W): N 117.076 117.076 119.370 -2.294 RESID 680 (W): HA 4.343 4.343 4.317 0.026 RESID 680 (W): C 176.337 176.337 177.837 -1.500 RESID 680 (W): CA 58.707 58.707 60.527 -1.820 RESID 680 (W): CB 29.231 29.231 29.284 -0.053 RESID 680 (W): H 7.531 7.531 8.026 -0.495 RESID 681 (Y): N 116.306 116.306 119.573 -3.267 RESID 681 (Y): HA 4.209 4.209 4.354 -0.145 RESID 681 (Y): C 175.629 175.629 175.983 -0.354 RESID 681 (Y): CA 59.465 59.465 60.314 -0.849 RESID 681 (Y): CB 39.070 39.070 39.112 -0.042 RESID 681 (Y): H 7.460 7.460 7.550 -0.090 RESID 682 (I): N 115.813 115.813 119.170 -3.357 RESID 682 (I): HA 4.158 4.158 4.271 -0.113 RESID 682 (I): C 174.365 174.365 175.145 -0.780 RESID 682 (I): CA 61.279 61.279 60.268 1.011 RESID 682 (I): CB 38.796 38.796 36.849 1.947 RESID 682 (I): H 7.495 7.495 7.586 -0.091 N HA C CA CB H RESID 659 (E): 1.349 0.068 -0.595 0.018 1.179 -0.070 RESID 660 (L): -1.817 -0.038 0.300 0.639 0.530 0.080 RESID 661 (L): 3.483 -0.164 -0.623 0.504 0.952 0.321 RESID 662 (E): 1.445 -0.034 -0.833 0.511 -0.821 0.742 RESID 663 (L): -0.919 0.003 -0.453 -0.735 0.360 -0.471 RESID 664 (D): -1.625 0.018 -0.896 -2.271 0.517 -0.036 RESID 665 (K): 1.624 0.063 -0.417 -0.582 0.027 -0.050 RESID 666 (W): 1.559 -0.128 -0.121 0.539 -1.070 0.375 RESID 667 (A): -1.312 -0.036 0.464 0.028 0.625 -0.070 RESID 668 (S): -0.409 -0.078 -0.573 0.516 -0.158 0.225 RESID 669 (L): 0.237 -0.282 0.647 -0.436 -0.427 0.267 RESID 670 (W): -2.419 0.314 -0.052 -1.472 -0.296 0.324 RESID 671 (A): -0.324 -0.245 1.264 0.530 0.308 0.209 RESID 672 (W): -0.804 -0.064 -0.675 -0.013 -0.586 0.472 RESID 673 (F): 0.247 -0.043 -0.285 -1.863 0.367 0.049 RESID 674 (A): 1.373 -0.398 1.087 2.158 -0.342 -0.183 RESID 675 (I): -0.686 -0.254 1.748 1.853 2.687 -0.463 RESID 676 (T): -5.169 -0.018 0.403 2.226 0.826 -0.511 RESID 677 (N): -1.265 -0.179 -0.381 0.081 -0.001 -0.523 RESID 678 (W): 1.989 -0.310 -0.568 1.214 0.668 0.453 RESID 679 (L): -2.788 0.356 -1.195 -0.540 0.817 0.770 RESID 680 (W): -2.294 0.026 -1.500 -1.820 -0.053 -0.495 RESID 681 (Y): -3.267 -0.145 -0.354 -0.849 -0.042 -0.090 RESID 682 (I): -3.357 -0.113 -0.780 1.011 1.947 -0.091 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 24 Average Difference: 0.631 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 25 Average Difference: 0.075 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 25 Average Difference: 0.143 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 25 Average Difference: -0.110 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 25 Average Difference: -0.271 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 24 Average Difference: -0.051 +/- 0.379 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.515 -0.192 RESID 658 (Q): C 175.454 175.454 175.084 0.370 RESID 658 (Q): CA 56.398 56.398 55.491 0.907 RESID 658 (Q): CB 29.275 29.275 29.984 -0.709 RESID 659 (E): N 122.875 122.875 121.553 1.322 RESID 659 (E): HA 4.282 4.282 4.338 -0.056 RESID 659 (E): C 176.491 176.491 177.038 -0.547 RESID 659 (E): CA 57.090 57.090 55.737 1.353 RESID 659 (E): CB 30.180 30.180 30.039 0.141 RESID 659 (E): H 8.705 8.705 8.538 0.167 RESID 660 (L): N 122.615 122.615 118.305 4.310 RESID 660 (L): HA 4.303 4.303 4.230 0.073 RESID 660 (L): C 176.867 176.867 176.903 -0.036 RESID 660 (L): CA 55.876 55.876 54.783 1.093 RESID 660 (L): CB 42.573 42.573 41.735 0.838 RESID 660 (L): H 8.446 8.446 8.236 0.210 RESID 661 (L): N 120.426 120.426 114.305 6.121 RESID 661 (L): HA 4.386 4.386 4.529 -0.143 RESID 661 (L): C 176.745 176.745 176.416 0.329 RESID 661 (L): CA 54.982 54.982 54.845 0.137 RESID 661 (L): CB 42.712 42.712 41.099 1.613 RESID 661 (L): H 8.083 8.083 7.692 0.391 RESID 662 (E): N 121.380 121.380 119.149 2.231 RESID 662 (E): HA 4.365 4.365 4.545 -0.180 RESID 662 (E): C 176.785 176.785 176.819 -0.034 RESID 662 (E): CA 56.426 56.426 55.375 1.051 RESID 662 (E): CB 29.979 29.979 31.622 -1.643 RESID 662 (E): H 8.290 8.290 7.547 0.743 RESID 663 (L): N 122.863 122.863 122.682 0.181 RESID 663 (L): HA 4.176 4.176 4.100 0.076 RESID 663 (L): C 177.682 177.682 178.501 -0.819 RESID 663 (L): CA 56.932 56.932 59.259 -2.327 RESID 663 (L): CB 42.377 42.377 42.052 0.325 RESID 663 (L): H 8.295 8.295 8.808 -0.513 RESID 664 (D): N 118.481 118.481 117.721 0.760 RESID 664 (D): HA 4.469 4.469 4.325 0.144 RESID 664 (D): C 177.764 177.764 178.351 -0.587 RESID 664 (D): CA 55.797 55.797 57.177 -1.380 RESID 664 (D): CB 40.721 40.721 39.766 0.955 RESID 664 (D): H 8.524 8.524 8.828 -0.304 RESID 665 (K): N 120.499 120.499 119.815 0.684 RESID 665 (K): HA 4.101 4.101 4.068 0.033 RESID 665 (K): C 177.845 177.845 178.155 -0.310 RESID 665 (K): CA 58.259 58.259 58.740 -0.481 RESID 665 (K): CB 32.295 32.295 31.874 0.421 RESID 665 (K): H 8.029 8.029 8.351 -0.322 RESID 666 (W): N 119.813 119.813 118.810 1.003 RESID 666 (W): HA 4.530 4.530 4.585 -0.055 RESID 666 (W): C 177.158 177.158 177.663 -0.505 RESID 666 (W): CA 58.936 58.936 58.963 -0.027 RESID 666 (W): CB 29.208 29.208 30.108 -0.900 RESID 666 (W): H 7.927 7.927 8.076 -0.149 RESID 667 (A): N 121.451 121.451 122.430 -0.979 RESID 667 (A): HA 4.130 4.130 4.153 -0.023 RESID 667 (A): C 180.006 180.006 179.235 0.771 RESID 667 (A): CA 55.167 55.167 55.227 -0.060 RESID 667 (A): CB 18.602 18.602 18.142 0.459 RESID 667 (A): H 8.166 8.166 7.787 0.379 RESID 668 (S): N 113.231 113.231 113.657 -0.426 RESID 668 (S): HA 4.308 4.308 4.330 -0.022 RESID 668 (S): C 176.031 176.031 176.772 -0.741 RESID 668 (S): CA 61.301 61.301 60.956 0.345 RESID 668 (S): CB 63.049 63.049 63.169 -0.120 RESID 668 (S): H 8.145 8.145 7.891 0.254 RESID 669 (L): N 122.954 122.954 122.754 0.200 RESID 669 (L): HA 4.174 4.174 4.284 -0.110 RESID 669 (L): C 178.390 178.390 178.527 -0.137 RESID 669 (L): CA 57.880 57.880 58.464 -0.584 RESID 669 (L): CB 41.912 41.912 41.979 -0.067 RESID 669 (L): H 7.856 7.856 7.502 0.354 RESID 670 (W): N 118.401 118.401 120.488 -2.087 RESID 670 (W): HA 4.558 4.558 4.419 0.139 RESID 670 (W): C 177.987 177.987 177.794 0.193 RESID 670 (W): CA 60.048 60.048 61.086 -1.038 RESID 670 (W): CB 29.500 29.500 29.627 -0.127 RESID 670 (W): H 8.058 8.058 7.729 0.329 RESID 671 (A): N 120.051 120.051 120.352 -0.301 RESID 671 (A): HA 4.091 4.091 4.404 -0.313 RESID 671 (A): C 179.353 179.353 178.827 0.526 RESID 671 (A): CA 54.865 54.865 54.651 0.214 RESID 671 (A): CB 18.397 18.397 17.944 0.453 RESID 671 (A): H 8.022 8.022 7.805 0.217 RESID 672 (W): N 118.053 118.053 119.996 -1.943 RESID 672 (W): HA 4.331 4.331 4.357 -0.026 RESID 672 (W): C 177.849 177.849 178.437 -0.588 RESID 672 (W): CA 60.326 60.326 61.253 -0.927 RESID 672 (W): CB 29.265 29.265 29.392 -0.127 RESID 672 (W): H 7.933 7.933 7.463 0.470 RESID 673 (F): N 118.403 118.403 118.593 -0.190 RESID 673 (F): HA 4.117 4.117 4.152 -0.035 RESID 673 (F): C 176.493 176.493 177.373 -0.880 RESID 673 (F): CA 60.158 60.158 61.898 -1.740 RESID 673 (F): CB 39.143 39.143 38.696 0.447 RESID 673 (F): H 8.156 8.156 7.797 0.359 RESID 674 (A): N 120.989 120.989 119.188 1.801 RESID 674 (A): HA 4.081 4.081 4.322 -0.241 RESID 674 (A): C 178.757 178.757 177.948 0.809 RESID 674 (A): CA 54.073 54.073 52.395 1.677 RESID 674 (A): CB 18.369 18.369 18.436 -0.068 RESID 674 (A): H 7.894 7.894 8.081 -0.187 RESID 675 (I): N 116.059 116.059 121.085 -5.026 RESID 675 (I): HA 3.903 3.903 4.172 -0.269 RESID 675 (I): C 176.905 176.905 176.177 0.728 RESID 675 (I): CA 63.030 63.030 60.379 2.651 RESID 675 (I): CB 38.441 38.441 35.978 2.463 RESID 675 (I): H 7.817 7.817 8.167 -0.350 RESID 676 (T): N 113.208 113.208 119.718 -6.510 RESID 676 (T): HA 3.879 3.879 3.943 -0.064 RESID 676 (T): C 175.302 175.302 174.325 0.977 RESID 676 (T): CA 64.650 64.650 62.095 2.555 RESID 676 (T): CB 69.044 69.044 66.925 2.119 RESID 676 (T): H 7.714 7.714 8.102 -0.388 RESID 677 (N): N 119.245 119.245 118.942 0.303 RESID 677 (N): HA 4.552 4.552 4.846 -0.294 RESID 677 (N): C 175.961 175.961 175.965 -0.004 RESID 677 (N): CA 54.780 54.780 54.556 0.224 RESID 677 (N): CB 38.428 38.428 39.288 -0.860 RESID 677 (N): H 7.976 7.976 8.287 -0.311 RESID 678 (W): N 119.308 119.308 117.343 1.965 RESID 678 (W): HA 4.580 4.580 4.842 -0.262 RESID 678 (W): C 176.863 176.863 177.109 -0.246 RESID 678 (W): CA 58.992 58.992 57.297 1.695 RESID 678 (W): CB 29.686 29.686 29.365 0.321 RESID 678 (W): H 7.801 7.801 7.102 0.699 RESID 679 (L): N 117.827 117.827 120.610 -2.783 RESID 679 (L): HA 3.968 3.968 3.825 0.143 RESID 679 (L): C 177.391 177.391 179.086 -1.695 RESID 679 (L): CA 56.758 56.758 57.455 -0.697 RESID 679 (L): CB 41.751 41.751 40.854 0.897 RESID 679 (L): H 7.769 7.769 7.192 0.577 RESID 680 (W): N 117.076 117.076 119.096 -2.020 RESID 680 (W): HA 4.343 4.343 4.310 0.033 RESID 680 (W): C 176.337 176.337 177.215 -0.878 RESID 680 (W): CA 58.707 58.707 60.423 -1.716 RESID 680 (W): CB 29.231 29.231 29.439 -0.208 RESID 680 (W): H 7.531 7.531 7.868 -0.337 RESID 681 (Y): N 116.306 116.306 116.798 -0.492 RESID 681 (Y): HA 4.209 4.209 4.429 -0.220 RESID 681 (Y): C 175.629 175.629 176.217 -0.588 RESID 681 (Y): CA 59.465 59.465 60.663 -1.198 RESID 681 (Y): CB 39.070 39.070 39.362 -0.292 RESID 681 (Y): H 7.460 7.460 7.706 -0.246 RESID 682 (I): N 115.813 115.813 119.211 -3.398 RESID 682 (I): HA 4.158 4.158 4.226 -0.068 RESID 682 (I): C 174.365 174.365 175.326 -0.961 RESID 682 (I): CA 61.279 61.279 60.436 0.843 RESID 682 (I): CB 38.796 38.796 36.818 1.978 RESID 682 (I): H 7.495 7.495 7.557 -0.062 N HA C CA CB H RESID 659 (E): 1.322 -0.056 -0.547 1.353 0.141 0.167 RESID 660 (L): 4.310 0.073 -0.036 1.093 0.838 0.210 RESID 661 (L): 6.121 -0.143 0.329 0.137 1.613 0.391 RESID 662 (E): 2.231 -0.180 -0.034 1.051 -1.643 0.743 RESID 663 (L): 0.181 0.076 -0.819 -2.327 0.325 -0.513 RESID 664 (D): 0.760 0.144 -0.587 -1.380 0.955 -0.304 RESID 665 (K): 0.684 0.033 -0.310 -0.481 0.421 -0.322 RESID 666 (W): 1.003 -0.055 -0.505 -0.027 -0.900 -0.149 RESID 667 (A): -0.979 -0.023 0.771 -0.060 0.459 0.379 RESID 668 (S): -0.426 -0.022 -0.741 0.345 -0.120 0.254 RESID 669 (L): 0.200 -0.110 -0.137 -0.584 -0.067 0.354 RESID 670 (W): -2.087 0.139 0.193 -1.038 -0.127 0.329 RESID 671 (A): -0.301 -0.313 0.526 0.214 0.453 0.217 RESID 672 (W): -1.943 -0.026 -0.588 -0.927 -0.127 0.470 RESID 673 (F): -0.190 -0.035 -0.880 -1.740 0.447 0.359 RESID 674 (A): 1.801 -0.241 0.809 1.677 -0.068 -0.187 RESID 675 (I): -5.026 -0.269 0.728 2.651 2.463 -0.350 RESID 676 (T): -6.510 -0.064 0.977 2.555 2.119 -0.388 RESID 677 (N): 0.303 -0.294 -0.004 0.224 -0.860 -0.311 RESID 678 (W): 1.965 -0.262 -0.246 1.695 0.321 0.699 RESID 679 (L): -2.783 0.143 -1.695 -0.697 0.897 0.577 RESID 680 (W): -2.020 0.033 -0.878 -1.716 -0.208 -0.337 RESID 681 (Y): -0.492 -0.220 -0.588 -1.198 -0.292 -0.246 RESID 682 (I): -3.398 -0.068 -0.961 0.843 1.978 -0.062 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 24 Average Difference: 0.220 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 25 Average Difference: 0.077 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.682 ppm Count: 25 Average Difference: 0.194 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 25 Average Difference: -0.103 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 25 Average Difference: -0.332 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 24 Average Difference: -0.083 +/- 0.381 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.470 -0.147 RESID 658 (Q): C 175.454 175.454 174.283 1.171 RESID 658 (Q): CA 56.398 56.398 54.914 1.484 RESID 658 (Q): CB 29.275 29.275 31.276 -2.001 RESID 659 (E): N 122.875 122.875 121.571 1.304 RESID 659 (E): HA 4.282 4.282 4.191 0.091 RESID 659 (E): C 176.491 176.491 177.169 -0.678 RESID 659 (E): CA 57.090 57.090 57.264 -0.173 RESID 659 (E): CB 30.180 30.180 28.995 1.185 RESID 659 (E): H 8.705 8.705 8.783 -0.078 RESID 660 (L): N 122.615 122.615 124.398 -1.783 RESID 660 (L): HA 4.303 4.303 4.342 -0.039 RESID 660 (L): C 176.867 176.867 176.617 0.250 RESID 660 (L): CA 55.876 55.876 55.333 0.543 RESID 660 (L): CB 42.573 42.573 41.974 0.599 RESID 660 (L): H 8.446 8.446 8.417 0.029 RESID 661 (L): N 120.426 120.426 116.742 3.684 RESID 661 (L): HA 4.386 4.386 4.564 -0.178 RESID 661 (L): C 176.745 176.745 177.351 -0.606 RESID 661 (L): CA 54.982 54.982 54.446 0.536 RESID 661 (L): CB 42.712 42.712 41.774 0.938 RESID 661 (L): H 8.083 8.083 7.780 0.303 RESID 662 (E): N 121.380 121.380 119.763 1.617 RESID 662 (E): HA 4.365 4.365 4.465 -0.100 RESID 662 (E): C 176.785 176.785 177.422 -0.637 RESID 662 (E): CA 56.426 56.426 55.537 0.889 RESID 662 (E): CB 29.979 29.979 30.886 -0.907 RESID 662 (E): H 8.290 8.290 7.514 0.776 RESID 663 (L): N 122.863 122.863 122.851 0.012 RESID 663 (L): HA 4.176 4.176 4.208 -0.032 RESID 663 (L): C 177.682 177.682 177.932 -0.250 RESID 663 (L): CA 56.932 56.932 57.707 -0.775 RESID 663 (L): CB 42.377 42.377 41.994 0.383 RESID 663 (L): H 8.295 8.295 8.742 -0.447 RESID 664 (D): N 118.481 118.481 120.410 -1.929 RESID 664 (D): HA 4.469 4.469 4.470 -0.001 RESID 664 (D): C 177.764 177.764 178.690 -0.926 RESID 664 (D): CA 55.797 55.797 57.588 -1.791 RESID 664 (D): CB 40.721 40.721 39.996 0.725 RESID 664 (D): H 8.524 8.524 8.431 0.093 RESID 665 (K): N 120.499 120.499 118.332 2.167 RESID 665 (K): HA 4.101 4.101 4.088 0.013 RESID 665 (K): C 177.845 177.845 178.175 -0.330 RESID 665 (K): CA 58.259 58.259 59.146 -0.887 RESID 665 (K): CB 32.295 32.295 32.401 -0.106 RESID 665 (K): H 8.029 8.029 8.378 -0.349 RESID 666 (W): N 119.813 119.813 118.300 1.513 RESID 666 (W): HA 4.530 4.530 4.642 -0.112 RESID 666 (W): C 177.158 177.158 177.526 -0.368 RESID 666 (W): CA 58.936 58.936 58.714 0.222 RESID 666 (W): CB 29.208 29.208 30.025 -0.817 RESID 666 (W): H 7.927 7.927 7.543 0.384 RESID 667 (A): N 121.451 121.451 122.729 -1.278 RESID 667 (A): HA 4.130 4.130 4.191 -0.061 RESID 667 (A): C 180.006 180.006 179.261 0.745 RESID 667 (A): CA 55.167 55.167 55.234 -0.067 RESID 667 (A): CB 18.602 18.602 18.128 0.474 RESID 667 (A): H 8.166 8.166 8.190 -0.024 RESID 668 (S): N 113.231 113.231 113.540 -0.309 RESID 668 (S): HA 4.308 4.308 4.335 -0.027 RESID 668 (S): C 176.031 176.031 176.694 -0.663 RESID 668 (S): CA 61.301 61.301 61.005 0.296 RESID 668 (S): CB 63.049 63.049 63.154 -0.105 RESID 668 (S): H 8.145 8.145 7.951 0.194 RESID 669 (L): N 122.954 122.954 123.223 -0.269 RESID 669 (L): HA 4.174 4.174 4.457 -0.283 RESID 669 (L): C 178.390 178.390 178.209 0.181 RESID 669 (L): CA 57.880 57.880 58.458 -0.578 RESID 669 (L): CB 41.912 41.912 42.166 -0.254 RESID 669 (L): H 7.856 7.856 7.546 0.310 RESID 670 (W): N 118.401 118.401 120.852 -2.451 RESID 670 (W): HA 4.558 4.558 4.368 0.190 RESID 670 (W): C 177.987 177.987 178.033 -0.046 RESID 670 (W): CA 60.048 60.048 61.624 -1.576 RESID 670 (W): CB 29.500 29.500 29.803 -0.303 RESID 670 (W): H 8.058 8.058 7.790 0.268 RESID 671 (A): N 120.051 120.051 120.624 -0.573 RESID 671 (A): HA 4.091 4.091 4.318 -0.227 RESID 671 (A): C 179.353 179.353 178.013 1.340 RESID 671 (A): CA 54.865 54.865 54.547 0.318 RESID 671 (A): CB 18.397 18.397 17.988 0.409 RESID 671 (A): H 8.022 8.022 7.850 0.172 RESID 672 (W): N 118.053 118.053 118.497 -0.444 RESID 672 (W): HA 4.331 4.331 4.320 0.011 RESID 672 (W): C 177.849 177.849 178.611 -0.762 RESID 672 (W): CA 60.326 60.326 60.363 -0.037 RESID 672 (W): CB 29.265 29.265 29.640 -0.375 RESID 672 (W): H 7.933 7.933 7.423 0.510 RESID 673 (F): N 118.403 118.403 118.235 0.168 RESID 673 (F): HA 4.117 4.117 4.123 -0.006 RESID 673 (F): C 176.493 176.493 177.056 -0.563 RESID 673 (F): CA 60.158 60.158 62.088 -1.930 RESID 673 (F): CB 39.143 39.143 38.781 0.363 RESID 673 (F): H 8.156 8.156 7.969 0.187 RESID 674 (A): N 120.989 120.989 118.853 2.136 RESID 674 (A): HA 4.081 4.081 4.301 -0.220 RESID 674 (A): C 178.757 178.757 178.022 0.735 RESID 674 (A): CA 54.073 54.073 52.398 1.675 RESID 674 (A): CB 18.369 18.369 18.497 -0.128 RESID 674 (A): H 7.894 7.894 7.759 0.135 RESID 675 (I): N 116.059 116.059 120.248 -4.189 RESID 675 (I): HA 3.903 3.903 4.081 -0.178 RESID 675 (I): C 176.905 176.905 175.362 1.543 RESID 675 (I): CA 63.030 63.030 61.441 1.589 RESID 675 (I): CB 38.441 38.441 34.985 3.456 RESID 675 (I): H 7.817 7.817 7.911 -0.094 RESID 676 (T): N 113.208 113.208 117.272 -4.064 RESID 676 (T): HA 3.879 3.879 4.039 -0.160 RESID 676 (T): C 175.302 175.302 175.026 0.276 RESID 676 (T): CA 64.650 64.650 62.908 1.742 RESID 676 (T): CB 69.044 69.044 68.772 0.272 RESID 676 (T): H 7.714 7.714 8.281 -0.567 RESID 677 (N): N 119.245 119.245 120.226 -0.981 RESID 677 (N): HA 4.552 4.552 4.668 -0.116 RESID 677 (N): C 175.961 175.961 177.199 -1.238 RESID 677 (N): CA 54.780 54.780 55.646 -0.866 RESID 677 (N): CB 38.428 38.428 38.548 -0.120 RESID 677 (N): H 7.976 7.976 8.484 -0.508 RESID 678 (W): N 119.308 119.308 119.240 0.068 RESID 678 (W): HA 4.580 4.580 4.699 -0.119 RESID 678 (W): C 176.863 176.863 177.152 -0.289 RESID 678 (W): CA 58.992 58.992 58.124 0.868 RESID 678 (W): CB 29.686 29.686 28.426 1.260 RESID 678 (W): H 7.801 7.801 7.528 0.273 RESID 679 (L): N 117.827 117.827 120.650 -2.823 RESID 679 (L): HA 3.968 3.968 3.762 0.206 RESID 679 (L): C 177.391 177.391 178.540 -1.149 RESID 679 (L): CA 56.758 56.758 57.073 -0.315 RESID 679 (L): CB 41.751 41.751 40.962 0.789 RESID 679 (L): H 7.769 7.769 6.739 1.030 RESID 680 (W): N 117.076 117.076 120.443 -3.367 RESID 680 (W): HA 4.343 4.343 4.323 0.020 RESID 680 (W): C 176.337 176.337 177.653 -1.316 RESID 680 (W): CA 58.707 58.707 60.747 -2.040 RESID 680 (W): CB 29.231 29.231 29.517 -0.286 RESID 680 (W): H 7.531 7.531 7.764 -0.233 RESID 681 (Y): N 116.306 116.306 119.393 -3.087 RESID 681 (Y): HA 4.209 4.209 4.406 -0.197 RESID 681 (Y): C 175.629 175.629 175.958 -0.329 RESID 681 (Y): CA 59.465 59.465 60.369 -0.904 RESID 681 (Y): CB 39.070 39.070 39.157 -0.087 RESID 681 (Y): H 7.460 7.460 7.706 -0.246 RESID 682 (I): N 115.813 115.813 119.920 -4.107 RESID 682 (I): HA 4.158 4.158 4.227 -0.069 RESID 682 (I): C 174.365 174.365 174.586 -0.221 RESID 682 (I): CA 61.279 61.279 60.438 0.841 RESID 682 (I): CB 38.796 38.796 36.573 2.223 RESID 682 (I): H 7.495 7.495 7.560 -0.065 N HA C CA CB H RESID 659 (E): 1.304 0.091 -0.678 -0.173 1.185 -0.078 RESID 660 (L): -1.783 -0.039 0.250 0.543 0.599 0.029 RESID 661 (L): 3.684 -0.178 -0.606 0.536 0.938 0.303 RESID 662 (E): 1.617 -0.100 -0.637 0.889 -0.907 0.776 RESID 663 (L): 0.012 -0.032 -0.250 -0.775 0.383 -0.447 RESID 664 (D): -1.929 -0.001 -0.926 -1.791 0.725 0.093 RESID 665 (K): 2.167 0.013 -0.330 -0.887 -0.106 -0.349 RESID 666 (W): 1.513 -0.112 -0.368 0.222 -0.817 0.384 RESID 667 (A): -1.278 -0.061 0.745 -0.067 0.474 -0.024 RESID 668 (S): -0.309 -0.027 -0.663 0.296 -0.105 0.194 RESID 669 (L): -0.269 -0.283 0.181 -0.578 -0.254 0.310 RESID 670 (W): -2.451 0.190 -0.046 -1.576 -0.303 0.268 RESID 671 (A): -0.573 -0.227 1.340 0.318 0.409 0.172 RESID 672 (W): -0.444 0.011 -0.762 -0.037 -0.375 0.510 RESID 673 (F): 0.168 -0.006 -0.563 -1.930 0.363 0.187 RESID 674 (A): 2.136 -0.220 0.735 1.675 -0.128 0.135 RESID 675 (I): -4.189 -0.178 1.543 1.589 3.456 -0.094 RESID 676 (T): -4.064 -0.160 0.276 1.742 0.272 -0.567 RESID 677 (N): -0.981 -0.116 -1.238 -0.866 -0.120 -0.508 RESID 678 (W): 0.068 -0.119 -0.289 0.868 1.260 0.273 RESID 679 (L): -2.823 0.206 -1.149 -0.315 0.789 1.030 RESID 680 (W): -3.367 0.020 -1.316 -2.040 -0.286 -0.233 RESID 681 (Y): -3.087 -0.197 -0.329 -0.904 -0.087 -0.246 RESID 682 (I): -4.107 -0.069 -0.221 0.841 2.223 -0.065 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 24 Average Difference: 0.791 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 25 Average Difference: 0.070 +/- 0.122 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 25 Average Difference: 0.165 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 25 Average Difference: 0.037 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 25 Average Difference: -0.303 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 24 Average Difference: -0.086 +/- 0.384 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.649 -0.326 RESID 658 (Q): C 175.454 175.454 175.078 0.376 RESID 658 (Q): CA 56.398 56.398 55.731 0.667 RESID 658 (Q): CB 29.275 29.275 30.176 -0.901 RESID 659 (E): N 122.875 122.875 122.874 0.001 RESID 659 (E): HA 4.282 4.282 4.471 -0.189 RESID 659 (E): C 176.491 176.491 177.192 -0.701 RESID 659 (E): CA 57.090 57.090 55.813 1.277 RESID 659 (E): CB 30.180 30.180 30.198 -0.018 RESID 659 (E): H 8.705 8.705 8.584 0.121 RESID 660 (L): N 122.615 122.615 119.698 2.917 RESID 660 (L): HA 4.303 4.303 4.444 -0.141 RESID 660 (L): C 176.867 176.867 177.122 -0.255 RESID 660 (L): CA 55.876 55.876 55.517 0.359 RESID 660 (L): CB 42.573 42.573 41.880 0.693 RESID 660 (L): H 8.446 8.446 8.339 0.107 RESID 661 (L): N 120.426 120.426 117.407 3.019 RESID 661 (L): HA 4.386 4.386 4.560 -0.174 RESID 661 (L): C 176.745 176.745 177.044 -0.299 RESID 661 (L): CA 54.982 54.982 54.211 0.771 RESID 661 (L): CB 42.712 42.712 41.504 1.208 RESID 661 (L): H 8.083 8.083 7.801 0.282 RESID 662 (E): N 121.380 121.380 120.299 1.081 RESID 662 (E): HA 4.365 4.365 4.305 0.060 RESID 662 (E): C 176.785 176.785 177.491 -0.706 RESID 662 (E): CA 56.426 56.426 56.894 -0.468 RESID 662 (E): CB 29.979 29.979 30.910 -0.931 RESID 662 (E): H 8.290 8.290 7.765 0.525 RESID 663 (L): N 122.863 122.863 125.725 -2.862 RESID 663 (L): HA 4.176 4.176 4.232 -0.056 RESID 663 (L): C 177.682 177.682 177.753 -0.071 RESID 663 (L): CA 56.932 56.932 57.556 -0.624 RESID 663 (L): CB 42.377 42.377 41.739 0.638 RESID 663 (L): H 8.295 8.295 8.885 -0.590 RESID 664 (D): N 118.481 118.481 118.801 -0.320 RESID 664 (D): HA 4.469 4.469 4.418 0.051 RESID 664 (D): C 177.764 177.764 178.137 -0.373 RESID 664 (D): CA 55.797 55.797 57.584 -1.787 RESID 664 (D): CB 40.721 40.721 40.113 0.608 RESID 664 (D): H 8.524 8.524 8.847 -0.323 RESID 665 (K): N 120.499 120.499 117.345 3.154 RESID 665 (K): HA 4.101 4.101 4.280 -0.179 RESID 665 (K): C 177.845 177.845 177.525 0.320 RESID 665 (K): CA 58.259 58.259 57.884 0.375 RESID 665 (K): CB 32.295 32.295 32.744 -0.449 RESID 665 (K): H 8.029 8.029 7.426 0.603 RESID 666 (W): N 119.813 119.813 120.179 -0.366 RESID 666 (W): HA 4.530 4.530 4.689 -0.159 RESID 666 (W): C 177.158 177.158 177.464 -0.306 RESID 666 (W): CA 58.936 58.936 58.480 0.456 RESID 666 (W): CB 29.208 29.208 30.657 -1.448 RESID 666 (W): H 7.927 7.927 7.376 0.551 RESID 667 (A): N 121.451 121.451 122.360 -0.909 RESID 667 (A): HA 4.130 4.130 4.164 -0.034 RESID 667 (A): C 180.006 180.006 178.871 1.135 RESID 667 (A): CA 55.167 55.167 55.494 -0.327 RESID 667 (A): CB 18.602 18.602 18.174 0.428 RESID 667 (A): H 8.166 8.166 8.830 -0.664 RESID 668 (S): N 113.231 113.231 112.443 0.788 RESID 668 (S): HA 4.308 4.308 4.352 -0.044 RESID 668 (S): C 176.031 176.031 176.004 0.027 RESID 668 (S): CA 61.301 61.301 60.582 0.719 RESID 668 (S): CB 63.049 63.049 62.921 0.128 RESID 668 (S): H 8.145 8.145 8.386 -0.241 RESID 669 (L): N 122.954 122.954 121.748 1.206 RESID 669 (L): HA 4.174 4.174 4.422 -0.248 RESID 669 (L): C 178.390 178.390 179.116 -0.726 RESID 669 (L): CA 57.880 57.880 57.383 0.497 RESID 669 (L): CB 41.912 41.912 42.163 -0.251 RESID 669 (L): H 7.856 7.856 7.637 0.219 RESID 670 (W): N 118.401 118.401 122.473 -4.072 RESID 670 (W): HA 4.558 4.558 4.443 0.115 RESID 670 (W): C 177.987 177.987 177.420 0.567 RESID 670 (W): CA 60.048 60.048 61.136 -1.088 RESID 670 (W): CB 29.500 29.500 29.487 0.013 RESID 670 (W): H 8.058 8.058 8.023 0.035 RESID 671 (A): N 120.051 120.051 119.742 0.309 RESID 671 (A): HA 4.091 4.091 4.244 -0.153 RESID 671 (A): C 179.353 179.353 178.676 0.677 RESID 671 (A): CA 54.865 54.865 53.814 1.051 RESID 671 (A): CB 18.397 18.397 18.312 0.085 RESID 671 (A): H 8.022 8.022 7.764 0.258 RESID 672 (W): N 118.053 118.053 121.217 -3.164 RESID 672 (W): HA 4.331 4.331 4.201 0.130 RESID 672 (W): C 177.849 177.849 177.776 0.073 RESID 672 (W): CA 60.326 60.326 60.506 -0.180 RESID 672 (W): CB 29.265 29.265 29.663 -0.399 RESID 672 (W): H 7.933 7.933 7.998 -0.065 RESID 673 (F): N 118.403 118.403 118.018 0.385 RESID 673 (F): HA 4.117 4.117 3.651 0.466 RESID 673 (F): C 176.493 176.493 176.295 0.198 RESID 673 (F): CA 60.158 60.158 61.042 -0.884 RESID 673 (F): CB 39.143 39.143 38.391 0.752 RESID 673 (F): H 8.156 8.156 7.433 0.723 RESID 674 (A): N 120.989 120.989 118.438 2.551 RESID 674 (A): HA 4.081 4.081 4.161 -0.080 RESID 674 (A): C 178.757 178.757 177.793 0.964 RESID 674 (A): CA 54.073 54.073 52.052 2.021 RESID 674 (A): CB 18.369 18.369 18.637 -0.268 RESID 674 (A): H 7.894 7.894 8.048 -0.154 RESID 675 (I): N 116.059 116.059 120.472 -4.413 RESID 675 (I): HA 3.903 3.903 4.001 -0.098 RESID 675 (I): C 176.905 176.905 175.264 1.641 RESID 675 (I): CA 63.030 63.030 60.913 2.117 RESID 675 (I): CB 38.441 38.441 34.877 3.564 RESID 675 (I): H 7.817 7.817 7.479 0.338 RESID 676 (T): N 113.208 113.208 116.519 -3.311 RESID 676 (T): HA 3.879 3.879 3.604 0.275 RESID 676 (T): C 175.302 175.302 174.074 1.228 RESID 676 (T): CA 64.650 64.650 62.766 1.884 RESID 676 (T): CB 69.044 69.044 68.392 0.652 RESID 676 (T): H 7.714 7.714 8.120 -0.406 RESID 677 (N): N 119.245 119.245 118.785 0.460 RESID 677 (N): HA 4.552 4.552 3.320 1.232 RESID 677 (N): C 175.961 175.961 175.209 0.752 RESID 677 (N): CA 54.780 54.780 52.998 1.782 RESID 677 (N): CB 38.428 38.428 37.129 1.299 RESID 677 (N): H 7.976 7.976 8.007 -0.031 RESID 678 (W): N 119.308 119.308 118.026 1.282 RESID 678 (W): HA 4.580 4.580 4.615 -0.035 RESID 678 (W): C 176.863 176.863 176.501 0.362 RESID 678 (W): CA 58.992 58.992 56.807 2.185 RESID 678 (W): CB 29.686 29.686 28.560 1.126 RESID 678 (W): H 7.801 7.801 6.769 1.032 RESID 679 (L): N 117.827 117.827 120.861 -3.034 RESID 679 (L): HA 3.968 3.968 3.724 0.244 RESID 679 (L): C 177.391 177.391 178.543 -1.152 RESID 679 (L): CA 56.758 56.758 57.461 -0.703 RESID 679 (L): CB 41.751 41.751 40.953 0.798 RESID 679 (L): H 7.769 7.769 6.327 1.442 RESID 680 (W): N 117.076 117.076 116.970 0.106 RESID 680 (W): HA 4.343 4.343 4.410 -0.068 RESID 680 (W): C 176.337 176.337 177.416 -1.079 RESID 680 (W): CA 58.707 58.707 58.273 0.434 RESID 680 (W): CB 29.231 29.231 27.820 1.411 RESID 680 (W): H 7.531 7.531 6.954 0.577 RESID 681 (Y): N 116.306 116.306 118.744 -2.438 RESID 681 (Y): HA 4.209 4.209 4.349 -0.140 RESID 681 (Y): C 175.629 175.629 176.112 -0.483 RESID 681 (Y): CA 59.465 59.465 60.198 -0.733 RESID 681 (Y): CB 39.070 39.070 39.170 -0.100 RESID 681 (Y): H 7.460 7.460 7.420 0.040 RESID 682 (I): N 115.813 115.813 119.972 -4.159 RESID 682 (I): HA 4.158 4.158 4.307 -0.149 RESID 682 (I): C 174.365 174.365 174.996 -0.631 RESID 682 (I): CA 61.279 61.279 60.294 0.986 RESID 682 (I): CB 38.796 38.796 36.796 2.000 RESID 682 (I): H 7.495 7.495 7.623 -0.128 N HA C CA CB H RESID 659 (E): 0.001 -0.189 -0.701 1.277 -0.018 0.121 RESID 660 (L): 2.917 -0.141 -0.255 0.359 0.693 0.107 RESID 661 (L): 3.019 -0.174 -0.299 0.771 1.208 0.282 RESID 662 (E): 1.081 0.060 -0.706 -0.468 -0.931 0.525 RESID 663 (L): -2.862 -0.056 -0.071 -0.624 0.638 -0.590 RESID 664 (D): -0.320 0.051 -0.373 -1.787 0.608 -0.323 RESID 665 (K): 3.154 -0.179 0.320 0.375 -0.449 0.603 RESID 666 (W): -0.366 -0.159 -0.306 0.456 -1.448 0.551 RESID 667 (A): -0.909 -0.034 1.135 -0.327 0.428 -0.664 RESID 668 (S): 0.788 -0.044 0.027 0.719 0.128 -0.241 RESID 669 (L): 1.206 -0.248 -0.726 0.497 -0.251 0.219 RESID 670 (W): -4.072 0.115 0.567 -1.088 0.013 0.035 RESID 671 (A): 0.309 -0.153 0.677 1.051 0.085 0.258 RESID 672 (W): -3.164 0.130 0.073 -0.180 -0.399 -0.065 RESID 673 (F): 0.385 0.466 0.198 -0.884 0.752 0.723 RESID 674 (A): 2.551 -0.080 0.964 2.021 -0.268 -0.154 RESID 675 (I): -4.413 -0.098 1.641 2.117 3.564 0.338 RESID 676 (T): -3.311 0.275 1.228 1.884 0.652 -0.406 RESID 677 (N): 0.460 1.232 0.752 1.782 1.299 -0.031 RESID 678 (W): 1.282 -0.035 0.362 2.185 1.126 1.032 RESID 679 (L): -3.034 0.244 -1.152 -0.703 0.798 1.442 RESID 680 (W): 0.106 -0.068 -1.079 0.434 1.411 0.577 RESID 681 (Y): -2.438 -0.140 -0.483 -0.733 -0.100 0.040 RESID 682 (I): -4.159 -0.149 -0.631 0.986 2.000 -0.128 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 24 Average Difference: 0.491 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 25 Average Difference: -0.012 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.727 ppm Count: 25 Average Difference: -0.062 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 25 Average Difference: -0.431 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 25 Average Difference: -0.425 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 24 Average Difference: -0.177 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.417 -0.094 RESID 658 (Q): C 175.454 175.454 173.954 1.500 RESID 658 (Q): CA 56.398 56.398 55.606 0.792 RESID 658 (Q): CB 29.275 29.275 30.255 -0.980 RESID 659 (E): N 122.875 122.875 122.044 0.831 RESID 659 (E): HA 4.282 4.282 4.212 0.070 RESID 659 (E): C 176.491 176.491 177.220 -0.729 RESID 659 (E): CA 57.090 57.090 57.278 -0.188 RESID 659 (E): CB 30.180 30.180 28.978 1.202 RESID 659 (E): H 8.705 8.705 8.773 -0.068 RESID 660 (L): N 122.615 122.615 124.528 -1.913 RESID 660 (L): HA 4.303 4.303 4.346 -0.043 RESID 660 (L): C 176.867 176.867 176.654 0.213 RESID 660 (L): CA 55.876 55.876 55.329 0.547 RESID 660 (L): CB 42.573 42.573 42.022 0.551 RESID 660 (L): H 8.446 8.446 8.464 -0.018 RESID 661 (L): N 120.426 120.426 117.009 3.417 RESID 661 (L): HA 4.386 4.386 4.571 -0.185 RESID 661 (L): C 176.745 176.745 177.244 -0.499 RESID 661 (L): CA 54.982 54.982 54.420 0.562 RESID 661 (L): CB 42.712 42.712 41.752 0.960 RESID 661 (L): H 8.083 8.083 7.804 0.279 RESID 662 (E): N 121.380 121.380 120.036 1.344 RESID 662 (E): HA 4.365 4.365 4.411 -0.046 RESID 662 (E): C 176.785 176.785 177.450 -0.665 RESID 662 (E): CA 56.426 56.426 55.950 0.476 RESID 662 (E): CB 29.979 29.979 30.790 -0.811 RESID 662 (E): H 8.290 8.290 7.523 0.767 RESID 663 (L): N 122.863 122.863 124.730 -1.867 RESID 663 (L): HA 4.176 4.176 4.109 0.067 RESID 663 (L): C 177.682 177.682 177.936 -0.254 RESID 663 (L): CA 56.932 56.932 57.825 -0.893 RESID 663 (L): CB 42.377 42.377 41.920 0.457 RESID 663 (L): H 8.295 8.295 8.857 -0.562 RESID 664 (D): N 118.481 118.481 120.245 -1.764 RESID 664 (D): HA 4.469 4.469 4.470 -0.001 RESID 664 (D): C 177.764 177.764 178.961 -1.197 RESID 664 (D): CA 55.797 55.797 57.757 -1.960 RESID 664 (D): CB 40.721 40.721 40.050 0.671 RESID 664 (D): H 8.524 8.524 8.498 0.026 RESID 665 (K): N 120.499 120.499 119.379 1.120 RESID 665 (K): HA 4.101 4.101 4.067 0.034 RESID 665 (K): C 177.845 177.845 178.506 -0.661 RESID 665 (K): CA 58.259 58.259 58.787 -0.528 RESID 665 (K): CB 32.295 32.295 32.256 0.039 RESID 665 (K): H 8.029 8.029 8.122 -0.093 RESID 666 (W): N 119.813 119.813 118.508 1.305 RESID 666 (W): HA 4.530 4.530 4.638 -0.108 RESID 666 (W): C 177.158 177.158 177.197 -0.039 RESID 666 (W): CA 58.936 58.936 58.528 0.409 RESID 666 (W): CB 29.208 29.208 30.201 -0.993 RESID 666 (W): H 7.927 7.927 7.566 0.361 RESID 667 (A): N 121.451 121.451 122.864 -1.413 RESID 667 (A): HA 4.130 4.130 4.138 -0.008 RESID 667 (A): C 180.006 180.006 179.606 0.400 RESID 667 (A): CA 55.167 55.167 55.198 -0.031 RESID 667 (A): CB 18.602 18.602 17.949 0.653 RESID 667 (A): H 8.166 8.166 8.148 0.018 RESID 668 (S): N 113.231 113.231 113.503 -0.272 RESID 668 (S): HA 4.308 4.308 4.402 -0.094 RESID 668 (S): C 176.031 176.031 176.500 -0.469 RESID 668 (S): CA 61.301 61.301 61.530 -0.229 RESID 668 (S): CB 63.049 63.049 63.292 -0.243 RESID 668 (S): H 8.145 8.145 7.908 0.237 RESID 669 (L): N 122.954 122.954 122.922 0.032 RESID 669 (L): HA 4.174 4.174 4.348 -0.174 RESID 669 (L): C 178.390 178.390 177.655 0.735 RESID 669 (L): CA 57.880 57.880 58.547 -0.666 RESID 669 (L): CB 41.912 41.912 42.121 -0.209 RESID 669 (L): H 7.856 7.856 7.561 0.295 RESID 670 (W): N 118.401 118.401 121.081 -2.680 RESID 670 (W): HA 4.558 4.558 4.218 0.340 RESID 670 (W): C 177.987 177.987 177.781 0.206 RESID 670 (W): CA 60.048 60.048 60.608 -0.560 RESID 670 (W): CB 29.500 29.500 29.618 -0.118 RESID 670 (W): H 8.058 8.058 7.723 0.335 RESID 671 (A): N 120.051 120.051 120.439 -0.388 RESID 671 (A): HA 4.091 4.091 4.158 -0.067 RESID 671 (A): C 179.353 179.353 177.862 1.491 RESID 671 (A): CA 54.865 54.865 54.203 0.662 RESID 671 (A): CB 18.397 18.397 17.930 0.466 RESID 671 (A): H 8.022 8.022 7.750 0.272 RESID 672 (W): N 118.053 118.053 118.769 -0.716 RESID 672 (W): HA 4.331 4.331 4.396 -0.065 RESID 672 (W): C 177.849 177.849 178.393 -0.544 RESID 672 (W): CA 60.326 60.326 60.638 -0.312 RESID 672 (W): CB 29.265 29.265 29.841 -0.576 RESID 672 (W): H 7.933 7.933 7.449 0.484 RESID 673 (F): N 118.403 118.403 118.382 0.021 RESID 673 (F): HA 4.117 4.117 4.131 -0.014 RESID 673 (F): C 176.493 176.493 177.301 -0.808 RESID 673 (F): CA 60.158 60.158 61.759 -1.601 RESID 673 (F): CB 39.143 39.143 38.633 0.510 RESID 673 (F): H 8.156 8.156 8.101 0.055 RESID 674 (A): N 120.989 120.989 119.378 1.611 RESID 674 (A): HA 4.081 4.081 4.201 -0.120 RESID 674 (A): C 178.757 178.757 178.126 0.631 RESID 674 (A): CA 54.073 54.073 52.341 1.732 RESID 674 (A): CB 18.369 18.369 18.312 0.057 RESID 674 (A): H 7.894 7.894 7.766 0.128 RESID 675 (I): N 116.059 116.059 121.396 -5.337 RESID 675 (I): HA 3.903 3.903 3.955 -0.052 RESID 675 (I): C 176.905 176.905 175.417 1.488 RESID 675 (I): CA 63.030 63.030 61.173 1.857 RESID 675 (I): CB 38.441 38.441 35.264 3.178 RESID 675 (I): H 7.817 7.817 8.069 -0.252 RESID 676 (T): N 113.208 113.208 114.527 -1.319 RESID 676 (T): HA 3.879 3.879 4.077 -0.198 RESID 676 (T): C 175.302 175.302 174.353 0.949 RESID 676 (T): CA 64.650 64.650 61.741 2.909 RESID 676 (T): CB 69.044 69.044 68.550 0.494 RESID 676 (T): H 7.714 7.714 8.009 -0.295 RESID 677 (N): N 119.245 119.245 118.595 0.650 RESID 677 (N): HA 4.552 4.552 4.718 -0.166 RESID 677 (N): C 175.961 175.961 176.037 -0.076 RESID 677 (N): CA 54.780 54.780 53.950 0.830 RESID 677 (N): CB 38.428 38.428 38.711 -0.283 RESID 677 (N): H 7.976 7.976 7.575 0.401 RESID 678 (W): N 119.308 119.308 117.547 1.761 RESID 678 (W): HA 4.580 4.580 4.896 -0.316 RESID 678 (W): C 176.863 176.863 176.798 0.065 RESID 678 (W): CA 58.992 58.992 57.021 1.971 RESID 678 (W): CB 29.686 29.686 29.217 0.469 RESID 678 (W): H 7.801 7.801 7.241 0.560 RESID 679 (L): N 117.827 117.827 120.721 -2.894 RESID 679 (L): HA 3.968 3.968 3.775 0.193 RESID 679 (L): C 177.391 177.391 178.782 -1.391 RESID 679 (L): CA 56.758 56.758 57.215 -0.457 RESID 679 (L): CB 41.751 41.751 40.999 0.752 RESID 679 (L): H 7.769 7.769 6.817 0.952 RESID 680 (W): N 117.076 117.076 118.969 -1.893 RESID 680 (W): HA 4.343 4.343 4.283 0.060 RESID 680 (W): C 176.337 176.337 176.936 -0.599 RESID 680 (W): CA 58.707 58.707 60.398 -1.691 RESID 680 (W): CB 29.231 29.231 29.474 -0.243 RESID 680 (W): H 7.531 7.531 8.142 -0.611 RESID 681 (Y): N 116.306 116.306 116.914 -0.608 RESID 681 (Y): HA 4.209 4.209 4.382 -0.173 RESID 681 (Y): C 175.629 175.629 175.418 0.211 RESID 681 (Y): CA 59.465 59.465 60.099 -0.634 RESID 681 (Y): CB 39.070 39.070 39.361 -0.291 RESID 681 (Y): H 7.460 7.460 7.618 -0.158 RESID 682 (I): N 115.813 115.813 119.176 -3.363 RESID 682 (I): HA 4.158 4.158 4.267 -0.109 RESID 682 (I): C 174.365 174.365 174.812 -0.447 RESID 682 (I): CA 61.279 61.279 60.303 0.976 RESID 682 (I): CB 38.796 38.796 36.685 2.111 RESID 682 (I): H 7.495 7.495 7.605 -0.110 N HA C CA CB H RESID 659 (E): 0.831 0.070 -0.729 -0.188 1.202 -0.068 RESID 660 (L): -1.913 -0.043 0.213 0.547 0.551 -0.018 RESID 661 (L): 3.417 -0.185 -0.499 0.562 0.960 0.279 RESID 662 (E): 1.344 -0.046 -0.665 0.476 -0.811 0.767 RESID 663 (L): -1.867 0.067 -0.254 -0.893 0.457 -0.562 RESID 664 (D): -1.764 -0.001 -1.197 -1.960 0.671 0.026 RESID 665 (K): 1.120 0.034 -0.661 -0.528 0.039 -0.093 RESID 666 (W): 1.305 -0.108 -0.039 0.409 -0.993 0.361 RESID 667 (A): -1.413 -0.008 0.400 -0.031 0.653 0.018 RESID 668 (S): -0.272 -0.094 -0.469 -0.229 -0.243 0.237 RESID 669 (L): 0.032 -0.174 0.735 -0.666 -0.209 0.295 RESID 670 (W): -2.680 0.340 0.206 -0.560 -0.118 0.335 RESID 671 (A): -0.388 -0.067 1.491 0.662 0.466 0.272 RESID 672 (W): -0.716 -0.065 -0.544 -0.312 -0.576 0.484 RESID 673 (F): 0.021 -0.014 -0.808 -1.601 0.510 0.055 RESID 674 (A): 1.611 -0.120 0.631 1.732 0.057 0.128 RESID 675 (I): -5.337 -0.052 1.488 1.857 3.178 -0.252 RESID 676 (T): -1.319 -0.198 0.949 2.909 0.494 -0.295 RESID 677 (N): 0.650 -0.166 -0.076 0.830 -0.283 0.401 RESID 678 (W): 1.761 -0.316 0.065 1.971 0.469 0.560 RESID 679 (L): -2.894 0.193 -1.391 -0.457 0.752 0.952 RESID 680 (W): -1.893 0.060 -0.599 -1.691 -0.243 -0.611 RESID 681 (Y): -0.608 -0.173 0.211 -0.634 -0.291 -0.158 RESID 682 (I): -3.363 -0.109 -0.447 0.976 2.111 -0.110 DATA CS_STAT_INFO N RMS: 2.013 ppm Count: 24 Average Difference: 0.597 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 25 Average Difference: 0.051 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 25 Average Difference: 0.020 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 25 Average Difference: -0.159 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 25 Average Difference: -0.313 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 24 Average Difference: -0.125 +/- 0.377 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.421 -0.098 RESID 658 (Q): C 175.454 175.454 175.068 0.386 RESID 658 (Q): CA 56.398 56.398 55.551 0.847 RESID 658 (Q): CB 29.275 29.275 29.072 0.203 RESID 659 (E): N 122.875 122.875 121.186 1.689 RESID 659 (E): HA 4.282 4.282 4.494 -0.212 RESID 659 (E): C 176.491 176.491 175.683 0.808 RESID 659 (E): CA 57.090 57.090 55.530 1.560 RESID 659 (E): CB 30.180 30.180 29.852 0.329 RESID 659 (E): H 8.705 8.705 8.321 0.384 RESID 660 (L): N 122.615 122.615 124.986 -2.371 RESID 660 (L): HA 4.303 4.303 4.231 0.072 RESID 660 (L): C 176.867 176.867 176.487 0.380 RESID 660 (L): CA 55.876 55.876 55.385 0.491 RESID 660 (L): CB 42.573 42.573 42.081 0.492 RESID 660 (L): H 8.446 8.446 8.911 -0.465 RESID 661 (L): N 120.426 120.426 116.707 3.719 RESID 661 (L): HA 4.386 4.386 4.564 -0.178 RESID 661 (L): C 176.745 176.745 177.302 -0.557 RESID 661 (L): CA 54.982 54.982 54.401 0.581 RESID 661 (L): CB 42.712 42.712 41.823 0.889 RESID 661 (L): H 8.083 8.083 7.731 0.352 RESID 662 (E): N 121.380 121.380 119.544 1.836 RESID 662 (E): HA 4.365 4.365 4.524 -0.159 RESID 662 (E): C 176.785 176.785 177.182 -0.397 RESID 662 (E): CA 56.426 56.426 55.443 0.983 RESID 662 (E): CB 29.979 29.979 31.196 -1.217 RESID 662 (E): H 8.290 8.290 7.465 0.825 RESID 663 (L): N 122.863 122.863 122.953 -0.090 RESID 663 (L): HA 4.176 4.176 4.192 -0.016 RESID 663 (L): C 177.682 177.682 178.084 -0.402 RESID 663 (L): CA 56.932 56.932 57.472 -0.541 RESID 663 (L): CB 42.377 42.377 41.965 0.412 RESID 663 (L): H 8.295 8.295 8.724 -0.429 RESID 664 (D): N 118.481 118.481 120.151 -1.670 RESID 664 (D): HA 4.469 4.469 4.389 0.080 RESID 664 (D): C 177.764 177.764 178.452 -0.688 RESID 664 (D): CA 55.797 55.797 57.717 -1.920 RESID 664 (D): CB 40.721 40.721 40.495 0.226 RESID 664 (D): H 8.524 8.524 8.478 0.046 RESID 665 (K): N 120.499 120.499 118.222 2.277 RESID 665 (K): HA 4.101 4.101 4.041 0.060 RESID 665 (K): C 177.845 177.845 178.443 -0.598 RESID 665 (K): CA 58.259 58.259 58.872 -0.613 RESID 665 (K): CB 32.295 32.295 32.233 0.062 RESID 665 (K): H 8.029 8.029 8.175 -0.146 RESID 666 (W): N 119.813 119.813 118.296 1.517 RESID 666 (W): HA 4.530 4.530 4.612 -0.082 RESID 666 (W): C 177.158 177.158 177.532 -0.374 RESID 666 (W): CA 58.936 58.936 58.554 0.382 RESID 666 (W): CB 29.208 29.208 30.011 -0.803 RESID 666 (W): H 7.927 7.927 7.510 0.417 RESID 667 (A): N 121.451 121.451 122.641 -1.190 RESID 667 (A): HA 4.130 4.130 4.138 -0.008 RESID 667 (A): C 180.006 180.006 179.294 0.712 RESID 667 (A): CA 55.167 55.167 55.254 -0.087 RESID 667 (A): CB 18.602 18.602 18.068 0.534 RESID 667 (A): H 8.166 8.166 8.235 -0.069 RESID 668 (S): N 113.231 113.231 112.799 0.432 RESID 668 (S): HA 4.308 4.308 4.365 -0.057 RESID 668 (S): C 176.031 176.031 176.003 0.028 RESID 668 (S): CA 61.301 61.301 60.995 0.306 RESID 668 (S): CB 63.049 63.049 63.124 -0.075 RESID 668 (S): H 8.145 8.145 7.839 0.306 RESID 669 (L): N 122.954 122.954 121.552 1.402 RESID 669 (L): HA 4.174 4.174 4.528 -0.354 RESID 669 (L): C 178.390 178.390 179.285 -0.895 RESID 669 (L): CA 57.880 57.880 57.406 0.474 RESID 669 (L): CB 41.912 41.912 42.268 -0.356 RESID 669 (L): H 7.856 7.856 7.675 0.181 RESID 670 (W): N 118.401 118.401 122.521 -4.120 RESID 670 (W): HA 4.558 4.558 4.420 0.138 RESID 670 (W): C 177.987 177.987 177.426 0.561 RESID 670 (W): CA 60.048 60.048 61.166 -1.118 RESID 670 (W): CB 29.500 29.500 29.443 0.057 RESID 670 (W): H 8.058 8.058 8.103 -0.045 RESID 671 (A): N 120.051 120.051 119.781 0.270 RESID 671 (A): HA 4.091 4.091 4.269 -0.178 RESID 671 (A): C 179.353 179.353 178.719 0.634 RESID 671 (A): CA 54.865 54.865 53.818 1.047 RESID 671 (A): CB 18.397 18.397 18.321 0.076 RESID 671 (A): H 8.022 8.022 7.779 0.243 RESID 672 (W): N 118.053 118.053 121.251 -3.198 RESID 672 (W): HA 4.331 4.331 4.240 0.091 RESID 672 (W): C 177.849 177.849 177.828 0.021 RESID 672 (W): CA 60.326 60.326 60.624 -0.298 RESID 672 (W): CB 29.265 29.265 29.745 -0.480 RESID 672 (W): H 7.933 7.933 8.079 -0.146 RESID 673 (F): N 118.403 118.403 118.111 0.292 RESID 673 (F): HA 4.117 4.117 3.646 0.471 RESID 673 (F): C 176.493 176.493 176.184 0.309 RESID 673 (F): CA 60.158 60.158 61.397 -1.239 RESID 673 (F): CB 39.143 39.143 38.602 0.541 RESID 673 (F): H 8.156 8.156 7.602 0.554 RESID 674 (A): N 120.989 120.989 119.089 1.900 RESID 674 (A): HA 4.081 4.081 4.231 -0.150 RESID 674 (A): C 178.757 178.757 177.988 0.769 RESID 674 (A): CA 54.073 54.073 52.017 2.056 RESID 674 (A): CB 18.369 18.369 18.360 0.009 RESID 674 (A): H 7.894 7.894 7.967 -0.073 RESID 675 (I): N 116.059 116.059 121.280 -5.221 RESID 675 (I): HA 3.903 3.903 4.051 -0.148 RESID 675 (I): C 176.905 176.905 175.563 1.342 RESID 675 (I): CA 63.030 63.030 60.856 2.174 RESID 675 (I): CB 38.441 38.441 35.058 3.383 RESID 675 (I): H 7.817 7.817 7.463 0.354 RESID 676 (T): N 113.208 113.208 115.901 -2.693 RESID 676 (T): HA 3.879 3.879 3.888 -0.009 RESID 676 (T): C 175.302 175.302 174.652 0.650 RESID 676 (T): CA 64.650 64.650 61.513 3.137 RESID 676 (T): CB 69.044 69.044 68.367 0.677 RESID 676 (T): H 7.714 7.714 8.465 -0.751 RESID 677 (N): N 119.245 119.245 120.255 -1.010 RESID 677 (N): HA 4.552 4.552 4.529 0.023 RESID 677 (N): C 175.961 175.961 175.687 0.274 RESID 677 (N): CA 54.780 54.780 54.571 0.209 RESID 677 (N): CB 38.428 38.428 38.109 0.319 RESID 677 (N): H 7.976 7.976 7.628 0.348 RESID 678 (W): N 119.308 119.308 116.615 2.693 RESID 678 (W): HA 4.580 4.580 5.161 -0.581 RESID 678 (W): C 176.863 176.863 176.555 0.308 RESID 678 (W): CA 58.992 58.992 56.950 2.042 RESID 678 (W): CB 29.686 29.686 29.136 0.550 RESID 678 (W): H 7.801 7.801 7.244 0.557 RESID 679 (L): N 117.827 117.827 121.160 -3.333 RESID 679 (L): HA 3.968 3.968 3.841 0.127 RESID 679 (L): C 177.391 177.391 178.812 -1.421 RESID 679 (L): CA 56.758 56.758 57.696 -0.938 RESID 679 (L): CB 41.751 41.751 40.938 0.813 RESID 679 (L): H 7.769 7.769 6.788 0.981 RESID 680 (W): N 117.076 117.076 118.769 -1.693 RESID 680 (W): HA 4.343 4.343 4.438 -0.095 RESID 680 (W): C 176.337 176.337 177.013 -0.676 RESID 680 (W): CA 58.707 58.707 57.729 0.978 RESID 680 (W): CB 29.231 29.231 27.625 1.606 RESID 680 (W): H 7.531 7.531 8.027 -0.496 RESID 681 (Y): N 116.306 116.306 122.045 -5.739 RESID 681 (Y): HA 4.209 4.209 3.711 0.498 RESID 681 (Y): C 175.629 175.629 175.563 0.066 RESID 681 (Y): CA 59.465 59.465 59.998 -0.533 RESID 681 (Y): CB 39.070 39.070 38.895 0.175 RESID 681 (Y): H 7.460 7.460 7.583 -0.123 RESID 682 (I): N 115.813 115.813 119.255 -3.442 RESID 682 (I): HA 4.158 4.158 4.223 -0.065 RESID 682 (I): C 174.365 174.365 175.143 -0.778 RESID 682 (I): CA 61.279 61.279 60.359 0.920 RESID 682 (I): CB 38.796 38.796 36.762 2.034 RESID 682 (I): H 7.495 7.495 7.552 -0.057 N HA C CA CB H RESID 659 (E): 1.689 -0.212 0.808 1.560 0.329 0.384 RESID 660 (L): -2.371 0.072 0.380 0.491 0.492 -0.465 RESID 661 (L): 3.719 -0.178 -0.557 0.581 0.889 0.352 RESID 662 (E): 1.836 -0.159 -0.397 0.983 -1.217 0.825 RESID 663 (L): -0.090 -0.016 -0.402 -0.541 0.412 -0.429 RESID 664 (D): -1.670 0.080 -0.688 -1.920 0.226 0.046 RESID 665 (K): 2.277 0.060 -0.598 -0.613 0.062 -0.146 RESID 666 (W): 1.517 -0.082 -0.374 0.382 -0.803 0.417 RESID 667 (A): -1.190 -0.008 0.712 -0.087 0.534 -0.069 RESID 668 (S): 0.432 -0.057 0.028 0.306 -0.075 0.306 RESID 669 (L): 1.402 -0.354 -0.895 0.474 -0.356 0.181 RESID 670 (W): -4.120 0.138 0.561 -1.118 0.057 -0.045 RESID 671 (A): 0.270 -0.178 0.634 1.047 0.076 0.243 RESID 672 (W): -3.198 0.091 0.021 -0.298 -0.480 -0.146 RESID 673 (F): 0.292 0.471 0.309 -1.239 0.541 0.554 RESID 674 (A): 1.900 -0.150 0.769 2.056 0.009 -0.073 RESID 675 (I): -5.221 -0.148 1.342 2.174 3.383 0.354 RESID 676 (T): -2.693 -0.009 0.650 3.137 0.677 -0.751 RESID 677 (N): -1.010 0.023 0.274 0.209 0.319 0.348 RESID 678 (W): 2.693 -0.581 0.308 2.042 0.550 0.557 RESID 679 (L): -3.333 0.127 -1.421 -0.938 0.813 0.981 RESID 680 (W): -1.693 -0.095 -0.676 0.978 1.606 -0.496 RESID 681 (Y): -5.739 0.498 0.066 -0.533 0.175 -0.123 RESID 682 (I): -3.442 -0.065 -0.778 0.920 2.034 -0.057 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 24 Average Difference: 0.739 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 25 Average Difference: 0.033 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.655 ppm Count: 25 Average Difference: -0.018 +/- 0.669 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 25 Average Difference: -0.436 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 25 Average Difference: -0.418 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 24 Average Difference: -0.115 +/- 0.423 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 658 (Q): HA 4.323 4.323 4.673 -0.350 RESID 658 (Q): C 175.454 175.454 175.144 0.310 RESID 658 (Q): CA 56.398 56.398 55.350 1.048 RESID 658 (Q): CB 29.275 29.275 29.792 -0.517 RESID 659 (E): N 122.875 122.875 120.212 2.663 RESID 659 (E): HA 4.282 4.282 4.485 -0.203 RESID 659 (E): C 176.491 176.491 177.172 -0.681 RESID 659 (E): CA 57.090 57.090 56.000 1.090 RESID 659 (E): CB 30.180 30.180 30.198 -0.018 RESID 659 (E): H 8.705 8.705 8.371 0.334 RESID 660 (L): N 122.615 122.615 119.696 2.919 RESID 660 (L): HA 4.303 4.303 4.385 -0.082 RESID 660 (L): C 176.867 176.867 176.936 -0.069 RESID 660 (L): CA 55.876 55.876 54.931 0.945 RESID 660 (L): CB 42.573 42.573 42.122 0.451 RESID 660 (L): H 8.446 8.446 8.318 0.128 RESID 661 (L): N 120.426 120.426 115.943 4.483 RESID 661 (L): HA 4.386 4.386 4.691 -0.305 RESID 661 (L): C 176.745 176.745 176.679 0.066 RESID 661 (L): CA 54.982 54.982 54.585 0.397 RESID 661 (L): CB 42.712 42.712 41.937 0.775 RESID 661 (L): H 8.083 8.083 7.732 0.351 RESID 662 (E): N 121.380 121.380 120.694 0.686 RESID 662 (E): HA 4.365 4.365 4.448 -0.083 RESID 662 (E): C 176.785 176.785 177.338 -0.553 RESID 662 (E): CA 56.426 56.426 55.844 0.582 RESID 662 (E): CB 29.979 29.979 30.742 -0.763 RESID 662 (E): H 8.290 8.290 7.623 0.667 RESID 663 (L): N 122.863 122.863 125.202 -2.339 RESID 663 (L): HA 4.176 4.176 4.142 0.034 RESID 663 (L): C 177.682 177.682 178.086 -0.404 RESID 663 (L): CA 56.932 56.932 58.038 -1.106 RESID 663 (L): CB 42.377 42.377 41.990 0.387 RESID 663 (L): H 8.295 8.295 8.889 -0.594 RESID 664 (D): N 118.481 118.481 119.668 -1.187 RESID 664 (D): HA 4.469 4.469 4.469 -0.000 RESID 664 (D): C 177.764 177.764 178.800 -1.036 RESID 664 (D): CA 55.797 55.797 57.603 -1.806 RESID 664 (D): CB 40.721 40.721 39.975 0.746 RESID 664 (D): H 8.524 8.524 8.592 -0.068 RESID 665 (K): N 120.499 120.499 118.786 1.713 RESID 665 (K): HA 4.101 4.101 4.068 0.033 RESID 665 (K): C 177.845 177.845 178.242 -0.397 RESID 665 (K): CA 58.259 58.259 58.989 -0.730 RESID 665 (K): CB 32.295 32.295 32.358 -0.063 RESID 665 (K): H 8.029 8.029 7.792 0.237 RESID 666 (W): N 119.813 119.813 118.211 1.602 RESID 666 (W): HA 4.530 4.530 4.624 -0.094 RESID 666 (W): C 177.158 177.158 177.511 -0.353 RESID 666 (W): CA 58.936 58.936 58.483 0.453 RESID 666 (W): CB 29.208 29.208 30.052 -0.844 RESID 666 (W): H 7.927 7.927 7.596 0.331 RESID 667 (A): N 121.451 121.451 122.648 -1.197 RESID 667 (A): HA 4.130 4.130 4.204 -0.074 RESID 667 (A): C 180.006 180.006 179.103 0.903 RESID 667 (A): CA 55.167 55.167 55.167 -0.000 RESID 667 (A): CB 18.602 18.602 18.138 0.464 RESID 667 (A): H 8.166 8.166 8.191 -0.025 RESID 668 (S): N 113.231 113.231 113.371 -0.140 RESID 668 (S): HA 4.308 4.308 4.349 -0.041 RESID 668 (S): C 176.031 176.031 176.694 -0.663 RESID 668 (S): CA 61.301 61.301 60.823 0.478 RESID 668 (S): CB 63.049 63.049 63.061 -0.012 RESID 668 (S): H 8.145 8.145 7.859 0.286 RESID 669 (L): N 122.954 122.954 122.297 0.657 RESID 669 (L): HA 4.174 4.174 4.323 -0.149 RESID 669 (L): C 178.390 178.390 178.559 -0.169 RESID 669 (L): CA 57.880 57.880 58.166 -0.286 RESID 669 (L): CB 41.912 41.912 41.738 0.174 RESID 669 (L): H 7.856 7.856 7.522 0.334 RESID 670 (W): N 118.401 118.401 121.350 -2.949 RESID 670 (W): HA 4.558 4.558 4.471 0.087 RESID 670 (W): C 177.987 177.987 178.084 -0.097 RESID 670 (W): CA 60.048 60.048 61.324 -1.276 RESID 670 (W): CB 29.500 29.500 29.622 -0.122 RESID 670 (W): H 8.058 8.058 7.793 0.265 RESID 671 (A): N 120.051 120.051 121.680 -1.629 RESID 671 (A): HA 4.091 4.091 4.264 -0.173 RESID 671 (A): C 179.353 179.353 178.358 0.995 RESID 671 (A): CA 54.865 54.865 55.064 -0.199 RESID 671 (A): CB 18.397 18.397 18.579 -0.182 RESID 671 (A): H 8.022 8.022 8.045 -0.023 RESID 672 (W): N 118.053 118.053 119.391 -1.338 RESID 672 (W): HA 4.331 4.331 4.329 0.002 RESID 672 (W): C 177.849 177.849 178.577 -0.728 RESID 672 (W): CA 60.326 60.326 60.380 -0.054 RESID 672 (W): CB 29.265 29.265 29.732 -0.467 RESID 672 (W): H 7.933 7.933 7.439 0.494 RESID 673 (F): N 118.403 118.403 118.421 -0.018 RESID 673 (F): HA 4.117 4.117 4.359 -0.242 RESID 673 (F): C 176.493 176.493 176.610 -0.117 RESID 673 (F): CA 60.158 60.158 61.685 -1.527 RESID 673 (F): CB 39.143 39.143 38.878 0.265 RESID 673 (F): H 8.156 8.156 7.924 0.232 RESID 674 (A): N 120.989 120.989 120.182 0.807 RESID 674 (A): HA 4.081 4.081 4.424 -0.343 RESID 674 (A): C 178.757 178.757 177.587 1.170 RESID 674 (A): CA 54.073 54.073 51.394 2.679 RESID 674 (A): CB 18.369 18.369 18.589 -0.220 RESID 674 (A): H 7.894 7.894 7.619 0.275 RESID 675 (I): N 116.059 116.059 117.280 -1.221 RESID 675 (I): HA 3.903 3.903 3.974 -0.071 RESID 675 (I): C 176.905 176.905 175.007 1.898 RESID 675 (I): CA 63.030 63.030 61.253 1.777 RESID 675 (I): CB 38.441 38.441 35.423 3.018 RESID 675 (I): H 7.817 7.817 7.525 0.292 RESID 676 (T): N 113.208 113.208 116.878 -3.670 RESID 676 (T): HA 3.879 3.879 3.679 0.200 RESID 676 (T): C 175.302 175.302 174.992 0.310 RESID 676 (T): CA 64.650 64.650 62.141 2.509 RESID 676 (T): CB 69.044 69.044 68.629 0.415 RESID 676 (T): H 7.714 7.714 8.468 -0.754 RESID 677 (N): N 119.245 119.245 120.699 -1.454 RESID 677 (N): HA 4.552 4.552 4.593 -0.041 RESID 677 (N): C 175.961 175.961 176.232 -0.271 RESID 677 (N): CA 54.780 54.780 55.519 -0.739 RESID 677 (N): CB 38.428 38.428 37.867 0.561 RESID 677 (N): H 7.976 7.976 8.281 -0.305 RESID 678 (W): N 119.308 119.308 116.439 2.869 RESID 678 (W): HA 4.580 4.580 4.906 -0.326 RESID 678 (W): C 176.863 176.863 177.751 -0.888 RESID 678 (W): CA 58.992 58.992 57.429 1.563 RESID 678 (W): CB 29.686 29.686 28.699 0.987 RESID 678 (W): H 7.801 7.801 6.821 0.980 RESID 679 (L): N 117.827 117.827 121.252 -3.425 RESID 679 (L): HA 3.968 3.968 4.047 -0.079 RESID 679 (L): C 177.391 177.391 178.896 -1.505 RESID 679 (L): CA 56.758 56.758 57.946 -1.188 RESID 679 (L): CB 41.751 41.751 41.270 0.481 RESID 679 (L): H 7.769 7.769 7.212 0.557 RESID 680 (W): N 117.076 117.076 119.424 -2.348 RESID 680 (W): HA 4.343 4.343 4.294 0.049 RESID 680 (W): C 176.337 176.337 177.087 -0.750 RESID 680 (W): CA 58.707 58.707 60.399 -1.692 RESID 680 (W): CB 29.231 29.231 29.590 -0.359 RESID 680 (W): H 7.531 7.531 7.577 -0.046 RESID 681 (Y): N 116.306 116.306 117.371 -1.065 RESID 681 (Y): HA 4.209 4.209 4.367 -0.158 RESID 681 (Y): C 175.629 175.629 176.043 -0.414 RESID 681 (Y): CA 59.465 59.465 60.353 -0.888 RESID 681 (Y): CB 39.070 39.070 39.170 -0.100 RESID 681 (Y): H 7.460 7.460 7.583 -0.123 RESID 682 (I): N 115.813 115.813 119.017 -3.204 RESID 682 (I): HA 4.158 4.158 4.146 0.012 RESID 682 (I): C 174.365 174.365 175.097 -0.732 RESID 682 (I): CA 61.279 61.279 60.100 1.179 RESID 682 (I): CB 38.796 38.796 36.853 1.943 RESID 682 (I): H 7.495 7.495 7.554 -0.059 N HA C CA CB H RESID 659 (E): 2.663 -0.203 -0.681 1.090 -0.018 0.334 RESID 660 (L): 2.919 -0.082 -0.069 0.945 0.451 0.128 RESID 661 (L): 4.483 -0.305 0.066 0.397 0.775 0.351 RESID 662 (E): 0.686 -0.083 -0.553 0.582 -0.763 0.667 RESID 663 (L): -2.339 0.034 -0.404 -1.106 0.387 -0.594 RESID 664 (D): -1.187 -0.000 -1.036 -1.806 0.746 -0.068 RESID 665 (K): 1.713 0.033 -0.397 -0.730 -0.063 0.237 RESID 666 (W): 1.602 -0.094 -0.353 0.453 -0.844 0.331 RESID 667 (A): -1.197 -0.074 0.903 -0.000 0.464 -0.025 RESID 668 (S): -0.140 -0.041 -0.663 0.478 -0.012 0.286 RESID 669 (L): 0.657 -0.149 -0.169 -0.286 0.174 0.334 RESID 670 (W): -2.949 0.087 -0.097 -1.276 -0.122 0.265 RESID 671 (A): -1.629 -0.173 0.995 -0.199 -0.182 -0.023 RESID 672 (W): -1.338 0.002 -0.728 -0.054 -0.467 0.494 RESID 673 (F): -0.018 -0.242 -0.117 -1.527 0.265 0.232 RESID 674 (A): 0.807 -0.343 1.170 2.679 -0.220 0.275 RESID 675 (I): -1.221 -0.071 1.898 1.777 3.018 0.292 RESID 676 (T): -3.670 0.200 0.310 2.509 0.415 -0.754 RESID 677 (N): -1.454 -0.041 -0.271 -0.739 0.561 -0.305 RESID 678 (W): 2.869 -0.326 -0.888 1.563 0.987 0.980 RESID 679 (L): -3.425 -0.079 -1.505 -1.188 0.481 0.557 RESID 680 (W): -2.348 0.049 -0.750 -1.692 -0.359 -0.046 RESID 681 (Y): -1.065 -0.158 -0.414 -0.888 -0.100 -0.123 RESID 682 (I): -3.204 0.012 -0.732 1.179 1.943 -0.059 DATA CS_STAT_INFO N RMS: 2.219 ppm Count: 24 Average Difference: 0.366 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 25 Average Difference: 0.096 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.766 ppm Count: 25 Average Difference: 0.167 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 25 Average Difference: -0.128 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 25 Average Difference: -0.280 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 24 Average Difference: -0.157 +/- 0.379 ppm