For BMRB entry 19879: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.694 1.650 RESID 2 (T): HA 4.607 4.607 4.751 -0.144 RESID 2 (T): CA 59.469 59.469 59.507 -0.038 RESID 2 (T): CB 67.629 67.629 69.662 -2.033 RESID 2 (T): H 8.950 8.950 8.072 0.878 RESID 3 (P): HA 4.175 4.175 4.265 -0.090 RESID 3 (P): CA 65.183 65.183 64.697 0.486 RESID 3 (P): CB 30.966 30.966 32.203 -1.237 RESID 4 (E): N 116.437 116.437 117.459 -1.022 RESID 4 (E): HA 4.016 4.016 4.233 -0.217 RESID 4 (E): CA 59.826 59.826 59.468 0.359 RESID 4 (E): CB 28.264 28.264 29.216 -0.952 RESID 4 (E): H 8.943 8.943 8.659 0.284 RESID 5 (Q): N 120.183 120.183 117.156 3.027 RESID 5 (Q): HA 3.744 3.744 4.222 -0.478 RESID 5 (Q): CA 59.099 59.099 58.727 0.372 RESID 5 (Q): CB 27.841 27.841 28.707 -0.866 RESID 5 (Q): H 7.708 7.708 8.313 -0.605 RESID 6 (R): N 119.108 119.108 118.436 0.672 RESID 6 (R): HA 4.090 4.090 4.204 -0.114 RESID 6 (R): CA 58.959 58.959 58.676 0.283 RESID 6 (R): CB 29.179 29.179 30.097 -0.918 RESID 6 (R): H 8.391 8.391 7.930 0.461 RESID 7 (E): N 116.726 116.726 117.120 -0.394 RESID 7 (E): HA 4.095 4.095 4.168 -0.073 RESID 7 (E): CA 57.354 57.354 57.891 -0.537 RESID 7 (E): CB 29.141 29.141 30.143 -1.002 RESID 7 (E): H 8.000 8.000 7.997 0.003 RESID 8 (F): N 119.217 119.217 117.119 2.098 RESID 8 (F): HA 4.660 4.660 4.551 0.109 RESID 8 (F): CA 58.055 58.055 60.028 -1.973 RESID 8 (F): CB 40.736 40.736 40.686 0.050 RESID 8 (F): H 7.706 7.706 7.551 0.155 RESID 9 (L): N 119.532 119.532 121.664 -2.132 RESID 9 (L): HA 3.992 3.992 4.129 -0.137 RESID 9 (L): CA 58.626 58.626 60.732 -2.106 RESID 9 (L): CB 39.294 39.294 39.651 -0.357 RESID 9 (L): H 7.840 7.840 8.281 -0.441 RESID 10 (P): HA 4.105 4.105 4.297 -0.192 RESID 10 (P): CA 65.682 65.682 65.099 0.583 RESID 10 (P): CB 30.489 30.489 30.988 -0.499 RESID 11 (E): N 116.603 116.603 116.920 -0.317 RESID 11 (E): HA 3.979 3.979 4.250 -0.271 RESID 11 (E): CA 58.338 58.338 58.621 -0.283 RESID 11 (E): CB 28.364 28.364 29.784 -1.420 RESID 11 (E): H 8.019 8.019 7.668 0.351 RESID 12 (I): N 120.060 120.060 117.423 2.637 RESID 12 (I): HA 3.322 3.322 4.029 -0.707 RESID 12 (I): CA 64.525 64.525 63.041 1.484 RESID 12 (I): CB 37.118 37.118 37.590 -0.472 RESID 12 (I): H 7.398 7.398 7.437 -0.039 RESID 13 (L): N 117.822 117.822 120.754 -2.932 RESID 13 (L): HA 3.701 3.701 3.809 -0.108 RESID 13 (L): CA 57.359 57.359 58.080 -0.721 RESID 13 (L): CB 40.532 40.532 41.916 -1.384 RESID 13 (L): H 7.492 7.492 7.759 -0.267 RESID 14 (A): N 118.447 118.447 119.497 -1.050 RESID 14 (A): HA 3.951 3.951 3.975 -0.024 RESID 14 (A): CA 54.165 54.165 54.976 -0.811 RESID 14 (A): CB 17.236 17.236 18.116 -0.880 RESID 14 (A): H 8.038 8.038 7.841 0.197 RESID 15 (E): N 117.320 117.320 116.482 0.838 RESID 15 (E): HA 4.092 4.092 4.194 -0.102 RESID 15 (E): CA 57.492 57.492 57.917 -0.425 RESID 15 (E): CB 28.447 28.447 29.712 -1.265 RESID 15 (E): H 7.085 7.085 7.888 -0.803 RESID 16 (I): N 116.223 116.223 118.635 -2.412 RESID 16 (I): HA 3.608 3.608 4.057 -0.449 RESID 16 (I): CA 64.020 64.020 62.698 1.322 RESID 16 (I): CB 37.722 37.722 39.042 -1.320 RESID 16 (I): H 7.331 7.331 7.350 -0.019 RESID 17 (I): N 116.602 116.602 119.878 -3.276 RESID 17 (I): HA 3.648 3.648 3.763 -0.115 RESID 17 (I): CA 63.279 63.279 64.731 -1.452 RESID 17 (I): CB 37.459 37.459 37.933 -0.474 RESID 17 (I): H 8.214 8.214 7.496 0.718 RESID 18 (A): N 119.329 119.329 120.471 -1.142 RESID 18 (A): HA 4.180 4.180 4.324 -0.144 RESID 18 (A): CA 53.736 53.736 53.421 0.315 RESID 18 (A): CB 18.574 18.574 19.156 -0.582 RESID 18 (A): H 8.056 8.056 7.950 0.106 RESID 19 (N): N 110.910 110.910 115.756 -4.846 RESID 19 (N): HA 5.022 5.022 4.854 0.168 RESID 19 (N): CA 53.590 53.590 52.875 0.715 RESID 19 (N): CB 41.094 41.094 39.961 1.133 RESID 19 (N): H 7.295 7.295 7.757 -0.462 RESID 20 (L): N 119.881 119.881 120.968 -1.087 RESID 20 (L): HA 4.723 4.723 4.573 0.150 RESID 20 (L): CA 53.487 53.487 54.653 -1.166 RESID 20 (L): CB 43.809 43.809 44.788 -0.979 RESID 20 (L): H 8.134 8.134 7.307 0.827 RESID 21 (D): N 119.289 119.289 124.048 -4.759 RESID 21 (D): HA 5.115 5.115 5.051 0.064 RESID 21 (D): CA 49.573 49.573 51.861 -2.288 RESID 21 (D): CB 41.252 41.252 42.169 -0.917 RESID 21 (D): H 8.081 8.081 8.401 -0.320 RESID 22 (P): HA 3.936 3.936 4.162 -0.226 RESID 22 (P): CA 64.351 64.351 64.861 -0.510 RESID 22 (P): CB 31.527 31.527 31.776 -0.249 RESID 23 (T): N 109.956 109.956 110.488 -0.532 RESID 23 (T): HA 3.770 3.770 4.107 -0.337 RESID 23 (T): CA 65.649 65.649 65.785 -0.136 RESID 23 (T): CB 67.525 67.525 68.392 -0.867 RESID 23 (T): H 8.130 8.130 8.140 -0.010 RESID 24 (K): N 121.423 121.423 122.027 -0.604 RESID 24 (K): HA 4.164 4.164 4.204 -0.040 RESID 24 (K): CA 57.783 57.783 58.845 -1.062 RESID 24 (K): CB 31.429 31.429 32.650 -1.221 RESID 24 (K): H 7.410 7.410 7.607 -0.197 RESID 25 (I): N 118.727 118.727 115.955 2.772 RESID 25 (I): HA 3.448 3.448 3.924 -0.476 RESID 25 (I): CA 63.939 63.939 63.437 0.502 RESID 25 (I): CB 37.148 37.148 37.851 -0.703 RESID 25 (I): H 7.255 7.255 7.421 -0.166 RESID 26 (L): N 117.967 117.967 121.702 -3.735 RESID 26 (L): HA 3.733 3.733 3.818 -0.085 RESID 26 (L): CA 57.584 57.584 58.660 -1.076 RESID 26 (L): CB 40.870 40.870 41.698 -0.828 RESID 26 (L): H 7.893 7.893 7.605 0.288 RESID 27 (E): N 117.202 117.202 118.580 -1.378 RESID 27 (E): HA 3.796 3.796 3.916 -0.120 RESID 27 (E): CA 58.982 58.982 59.971 -0.989 RESID 27 (E): CB 28.774 28.774 29.220 -0.446 RESID 27 (E): H 7.851 7.851 7.761 0.090 RESID 28 (E): N 119.243 119.243 118.802 0.441 RESID 28 (E): HA 4.127 4.127 4.144 -0.017 RESID 28 (E): CA 57.217 57.217 58.839 -1.622 RESID 28 (E): CB 28.199 28.199 29.030 -0.832 RESID 28 (E): H 7.597 7.597 7.891 -0.294 RESID 29 (L): HA 3.875 3.875 4.081 -0.206 RESID 29 (L): CA 57.442 57.442 57.956 -0.514 RESID 29 (L): CB 40.811 40.811 42.123 -1.312 RESID 30 (L): N 121.505 121.505 118.687 2.818 RESID 30 (L): HA 4.115 4.115 4.045 0.070 RESID 30 (L): CA 57.859 57.859 57.361 0.498 RESID 30 (L): CB 41.266 41.266 41.595 -0.329 RESID 30 (L): H 8.508 8.508 7.706 0.802 RESID 31 (R): N 120.484 120.484 118.880 1.604 RESID 31 (R): HA 4.049 4.049 4.092 -0.043 RESID 31 (R): CA 58.469 58.469 58.752 -0.283 RESID 31 (R): CB 29.373 29.373 30.176 -0.803 RESID 31 (R): H 8.274 8.274 7.517 0.757 RESID 32 (R): N 114.502 114.502 116.878 -2.376 RESID 32 (R): HA 4.453 4.453 4.391 0.062 RESID 32 (R): CA 53.662 53.662 56.029 -2.367 RESID 32 (R): CB 29.501 29.501 30.413 -0.912 RESID 32 (R): H 7.291 7.291 7.802 -0.511 RESID 33 (G): N 108.310 108.310 107.651 0.659 RESID 33 (G): CA 45.591 45.591 45.397 0.194 RESID 33 (G): H 8.134 8.134 7.714 0.420 RESID 34 (L): N 117.715 117.715 119.196 -1.481 RESID 34 (L): HA 4.405 4.405 4.507 -0.102 RESID 34 (L): CA 53.328 53.328 55.018 -1.690 RESID 34 (L): CB 41.530 41.530 43.071 -1.541 RESID 34 (L): H 8.121 8.121 8.086 0.035 RESID 35 (L): N 119.920 119.920 119.930 -0.010 RESID 35 (L): HA 4.565 4.565 4.775 -0.210 RESID 35 (L): CA 52.823 52.823 53.982 -1.159 RESID 35 (L): CB 46.726 46.726 43.859 2.866 RESID 35 (L): H 7.219 7.219 7.543 -0.324 RESID 36 (T): N 115.405 115.405 115.020 0.385 RESID 36 (T): HA 4.743 4.743 4.927 -0.184 RESID 36 (T): CA 59.034 59.034 58.035 0.999 RESID 36 (T): CB 68.143 68.143 69.466 -1.323 RESID 36 (T): H 8.948 8.948 8.486 0.462 RESID 37 (P): HA 4.087 4.087 4.337 -0.250 RESID 37 (P): CA 65.107 65.107 65.327 -0.220 RESID 37 (P): CB 30.837 30.837 31.546 -0.709 RESID 38 (A): N 119.090 119.090 120.492 -1.402 RESID 38 (A): HA 4.100 4.100 4.215 -0.115 RESID 38 (A): CA 54.287 54.287 54.800 -0.513 RESID 38 (A): CB 17.689 17.689 18.372 -0.683 RESID 38 (A): H 7.975 7.975 8.323 -0.348 RESID 39 (E): N 120.475 120.475 118.839 1.636 RESID 39 (E): HA 3.785 3.785 4.150 -0.365 RESID 39 (E): CA 58.284 58.284 58.388 -0.104 RESID 39 (E): CB 29.256 29.256 29.753 -0.497 RESID 39 (E): H 7.592 7.592 7.708 -0.117 RESID 40 (L): N 118.126 118.126 121.741 -3.615 RESID 40 (L): HA 3.827 3.827 3.977 -0.150 RESID 40 (L): CA 58.019 58.019 58.210 -0.191 RESID 40 (L): CB 40.944 40.944 42.120 -1.176 RESID 40 (L): H 7.878 7.878 8.519 -0.641 RESID 41 (Q): N 116.956 116.956 115.593 1.363 RESID 41 (Q): HA 3.711 3.711 4.011 -0.300 RESID 41 (Q): CA 57.560 57.560 58.363 -0.803 RESID 41 (Q): CB 27.534 27.534 28.140 -0.605 RESID 41 (Q): H 7.957 7.957 7.883 0.074 RESID 42 (E): N 117.014 117.014 120.547 -3.533 RESID 42 (E): HA 4.035 4.035 4.161 -0.126 RESID 42 (E): CA 58.865 58.865 59.242 -0.376 RESID 42 (E): CB 29.099 29.099 29.679 -0.580 RESID 42 (E): H 7.676 7.676 7.413 0.263 RESID 43 (V): N 116.546 116.546 119.454 -2.908 RESID 43 (V): HA 3.668 3.668 3.940 -0.272 RESID 43 (V): CA 65.594 65.594 64.463 1.131 RESID 43 (V): CB 30.619 30.619 31.604 -0.985 RESID 43 (V): H 7.566 7.566 7.580 -0.014 RESID 44 (L): N 118.168 118.168 117.778 0.390 RESID 44 (L): HA 3.945 3.945 4.276 -0.331 RESID 44 (L): CA 56.364 56.364 56.549 -0.185 RESID 44 (L): CB 40.548 40.548 42.307 -1.759 RESID 44 (L): H 8.199 8.199 8.024 0.175 RESID 45 (D): N 116.834 116.834 118.283 -1.449 RESID 45 (D): HA 4.478 4.478 4.548 -0.070 RESID 45 (D): CA 54.734 54.734 56.374 -1.640 RESID 45 (D): CB 40.556 40.556 41.843 -1.287 RESID 45 (D): H 7.776 7.776 7.579 0.197 RESID 46 (L): N 121.360 121.360 117.903 3.457 RESID 46 (L): HA 4.442 4.442 4.403 0.039 RESID 46 (L): CA 54.059 54.059 55.228 -1.169 RESID 46 (L): CB 41.147 41.147 42.430 -1.283 RESID 46 (L): H 7.548 7.548 7.400 0.148 RESID 47 (K): N 116.693 116.693 120.407 -3.714 RESID 47 (K): HA 4.177 4.177 4.429 -0.252 RESID 47 (K): CA 57.459 57.459 55.821 1.638 RESID 47 (K): CB 32.785 32.785 32.616 0.169 RESID 47 (K): H 8.586 8.586 8.507 0.079 RESID 48 (T): N 107.567 107.567 114.362 -6.795 RESID 48 (T): HA 5.013 5.013 4.741 0.272 RESID 48 (T): CA 57.421 57.421 58.325 -0.904 RESID 48 (T): CB 69.457 69.457 69.346 0.111 RESID 48 (T): H 7.459 7.459 7.609 -0.150 RESID 49 (P): HA 4.336 4.336 4.267 0.069 RESID 49 (P): CA 64.167 64.167 65.123 -0.955 RESID 49 (P): CB 31.248 31.248 31.896 -0.648 RESID 50 (E): N 117.217 117.217 118.640 -1.423 RESID 50 (E): HA 3.818 3.818 4.002 -0.184 RESID 50 (E): CA 60.106 60.106 59.598 0.508 RESID 50 (E): CB 28.104 28.104 28.863 -0.759 RESID 50 (E): H 9.036 9.036 8.836 0.200 RESID 51 (E): N 117.482 117.482 119.517 -2.035 RESID 51 (E): HA 3.911 3.911 4.108 -0.197 RESID 51 (E): CA 58.607 58.607 59.105 -0.498 RESID 51 (E): CB 30.604 30.604 29.410 1.194 RESID 51 (E): H 7.561 7.561 8.450 -0.889 RESID 52 (Q): N 118.967 118.967 119.017 -0.050 RESID 52 (Q): HA 3.789 3.789 3.964 -0.175 RESID 52 (Q): CA 58.970 58.970 59.035 -0.065 RESID 52 (Q): CB 27.522 27.522 28.625 -1.103 RESID 52 (Q): H 8.125 8.125 7.781 0.344 RESID 53 (A): N 119.946 119.946 121.148 -1.202 RESID 53 (A): HA 3.747 3.747 3.988 -0.241 RESID 53 (A): CA 54.759 54.759 55.054 -0.295 RESID 53 (A): CB 18.354 18.354 18.232 0.122 RESID 53 (A): H 8.698 8.698 7.719 0.979 RESID 54 (K): N 115.558 115.558 118.005 -2.447 RESID 54 (K): HA 3.692 3.692 4.035 -0.343 RESID 54 (K): CA 59.136 59.136 59.325 -0.189 RESID 54 (K): CB 31.793 31.793 32.360 -0.567 RESID 54 (K): H 7.647 7.647 7.591 0.056 RESID 55 (K): N 119.514 119.514 119.472 0.042 RESID 55 (K): HA 3.852 3.852 4.211 -0.359 RESID 55 (K): CA 56.369 56.369 58.604 -2.235 RESID 55 (K): CB 30.101 30.101 32.058 -1.957 RESID 55 (K): H 7.593 7.593 7.921 -0.328 RESID 56 (L): N 118.162 118.162 120.937 -2.775 RESID 56 (L): HA 3.835 3.835 4.093 -0.258 RESID 56 (L): CA 57.881 57.881 58.197 -0.316 RESID 56 (L): CB 41.062 41.062 42.181 -1.119 RESID 56 (L): H 8.035 8.035 7.429 0.606 RESID 57 (I): N 116.360 116.360 116.343 0.017 RESID 57 (I): HA 3.532 3.532 3.629 -0.097 RESID 57 (I): CA 62.607 62.607 65.140 -2.533 RESID 57 (I): CB 35.192 35.192 37.334 -2.142 RESID 57 (I): H 7.769 7.769 7.673 0.096 RESID 58 (D): N 121.683 121.683 120.579 1.104 RESID 58 (D): HA 4.236 4.236 4.495 -0.259 RESID 58 (D): CA 57.080 57.080 58.077 -0.997 RESID 58 (D): CB 39.997 39.997 40.695 -0.698 RESID 58 (D): H 7.859 7.859 7.996 -0.137 RESID 59 (F): N 115.587 115.587 117.215 -1.628 RESID 59 (F): HA 4.450 4.450 4.338 0.112 RESID 59 (F): CA 57.353 57.353 60.873 -3.520 RESID 59 (F): CB 36.750 36.750 39.954 -3.204 RESID 59 (F): H 7.968 7.968 7.384 0.584 RESID 60 (I): N 117.997 117.997 113.497 4.500 RESID 60 (I): HA 3.784 3.784 4.260 -0.476 RESID 60 (I): CA 63.825 63.825 62.625 1.200 RESID 60 (I): CB 37.937 37.937 38.137 -0.200 RESID 60 (I): H 7.787 7.787 7.595 0.192 RESID 61 (L): HA 4.133 4.133 4.266 -0.133 RESID 61 (L): CA 55.461 55.461 55.885 -0.424 RESID 61 (L): CB 39.989 39.989 42.177 -2.188 N HA C CA CB H RESID 3 (P): ----- -0.090 ----- 0.486 -1.237 ----- RESID 4 (E): -1.022 -0.217 ----- 0.359 -0.952 0.284 RESID 5 (Q): 3.027 -0.478 ----- 0.372 -0.866 -0.605 RESID 6 (R): 0.672 -0.114 ----- 0.283 -0.918 0.461 RESID 7 (E): -0.394 -0.073 ----- -0.537 -1.002 0.003 RESID 8 (F): 2.098 0.109 ----- -1.973 0.050 0.155 RESID 9 (L): -2.132 -0.137 ----- -2.106 -0.357 -0.441 RESID 10 (P): ----- -0.192 ----- 0.583 -0.499 ----- RESID 11 (E): -0.317 -0.271 ----- -0.283 -1.420 0.351 RESID 12 (I): 2.637 -0.707 ----- 1.484 -0.472 -0.039 RESID 13 (L): -2.932 -0.108 ----- -0.721 -1.384 -0.267 RESID 14 (A): -1.050 -0.024 ----- -0.811 -0.880 0.197 RESID 15 (E): 0.838 -0.102 ----- -0.425 -1.265 -0.803 RESID 16 (I): -2.412 -0.449 ----- 1.322 -1.320 -0.019 RESID 17 (I): -3.276 -0.115 ----- -1.452 -0.474 0.718 RESID 18 (A): -1.142 -0.144 ----- 0.315 -0.582 0.106 RESID 19 (N): -4.846 0.168 ----- 0.715 1.133 -0.462 RESID 20 (L): -1.087 0.150 ----- -1.166 -0.979 0.827 RESID 21 (D): -4.759 0.064 ----- -2.288 -0.917 -0.320 RESID 22 (P): ----- -0.226 ----- -0.510 -0.249 ----- RESID 23 (T): -0.532 -0.337 ----- -0.136 -0.867 -0.010 RESID 24 (K): -0.604 -0.040 ----- -1.062 -1.221 -0.197 RESID 25 (I): 2.772 -0.476 ----- 0.502 -0.703 -0.166 RESID 26 (L): -3.735 -0.085 ----- -1.076 -0.828 0.288 RESID 27 (E): -1.378 -0.120 ----- -0.989 -0.446 0.090 RESID 28 (E): 0.441 -0.017 ----- -1.622 -0.832 -0.294 RESID 29 (L): ----- -0.206 ----- -0.514 -1.312 ----- RESID 30 (L): 2.818 0.070 ----- 0.498 -0.329 0.802 RESID 31 (R): 1.604 -0.043 ----- -0.283 -0.803 0.757 RESID 32 (R): -2.376 0.062 ----- -2.367 -0.912 -0.511 RESID 33 (G): 0.659 ----- ----- 0.194 ----- 0.420 RESID 34 (L): -1.481 -0.102 ----- -1.690 -1.541 0.035 RESID 35 (L): -0.010 -0.210 ----- -1.159 2.866 -0.324 RESID 36 (T): 0.385 -0.184 ----- 0.999 -1.323 0.462 RESID 37 (P): ----- -0.250 ----- -0.220 -0.709 ----- RESID 38 (A): -1.402 -0.115 ----- -0.513 -0.683 -0.348 RESID 39 (E): 1.636 -0.365 ----- -0.104 -0.497 -0.117 RESID 40 (L): -3.615 -0.150 ----- -0.191 -1.176 -0.641 RESID 41 (Q): 1.363 -0.300 ----- -0.803 -0.605 0.074 RESID 42 (E): -3.533 -0.126 ----- -0.376 -0.580 0.263 RESID 43 (V): -2.908 -0.272 ----- 1.131 -0.985 -0.014 RESID 44 (L): 0.390 -0.331 ----- -0.185 -1.759 0.175 RESID 45 (D): -1.449 -0.070 ----- -1.640 -1.287 0.197 RESID 46 (L): 3.457 0.039 ----- -1.169 -1.283 0.148 RESID 47 (K): -3.714 -0.252 ----- 1.638 0.169 0.079 RESID 48 (T): -6.795 0.272 ----- -0.904 0.111 -0.150 RESID 49 (P): ----- 0.069 ----- -0.955 -0.648 ----- RESID 50 (E): -1.423 -0.184 ----- 0.508 -0.759 0.200 RESID 51 (E): -2.035 -0.197 ----- -0.498 1.194 -0.889 RESID 52 (Q): -0.050 -0.175 ----- -0.065 -1.103 0.344 RESID 53 (A): -1.202 -0.241 ----- -0.295 0.122 0.979 RESID 54 (K): -2.447 -0.343 ----- -0.189 -0.567 0.056 RESID 55 (K): 0.042 -0.359 ----- -2.235 -1.957 -0.328 RESID 56 (L): -2.775 -0.258 ----- -0.316 -1.119 0.606 RESID 57 (I): 0.017 -0.097 ----- -2.533 -2.142 0.096 RESID 58 (D): 1.104 -0.259 ----- -0.997 -0.698 -0.137 RESID 59 (F): -1.628 0.112 ----- -3.520 -3.204 0.584 RESID 60 (I): 4.500 -0.476 ----- 1.200 -0.200 0.192 RESID 61 (L): ----- -0.133 ----- -0.424 -2.188 ----- DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 53 Average Difference: 0.724 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 61 Average Difference: 0.138 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 60 Average Difference: 0.479 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 59 Average Difference: 0.804 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 53 Average Difference: -0.071 +/- 0.428 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.362 1.982 RESID 2 (T): HA 4.607 4.607 4.819 -0.212 RESID 2 (T): CA 59.469 59.469 59.355 0.114 RESID 2 (T): CB 67.629 67.629 70.292 -2.663 RESID 2 (T): H 8.950 8.950 8.107 0.843 RESID 3 (P): HA 4.175 4.175 4.313 -0.138 RESID 3 (P): CA 65.183 65.183 64.841 0.341 RESID 3 (P): CB 30.966 30.966 32.115 -1.149 RESID 4 (E): N 116.437 116.437 116.383 0.054 RESID 4 (E): HA 4.016 4.016 4.219 -0.203 RESID 4 (E): CA 59.826 59.826 59.608 0.218 RESID 4 (E): CB 28.264 28.264 29.434 -1.170 RESID 4 (E): H 8.943 8.943 8.779 0.164 RESID 5 (Q): N 120.183 120.183 117.856 2.327 RESID 5 (Q): HA 3.744 3.744 4.191 -0.447 RESID 5 (Q): CA 59.099 59.099 58.711 0.388 RESID 5 (Q): CB 27.841 27.841 28.933 -1.092 RESID 5 (Q): H 7.708 7.708 7.817 -0.109 RESID 6 (R): N 119.108 119.108 118.680 0.428 RESID 6 (R): HA 4.090 4.090 4.157 -0.067 RESID 6 (R): CA 58.959 58.959 58.582 0.377 RESID 6 (R): CB 29.179 29.179 30.226 -1.047 RESID 6 (R): H 8.391 8.391 7.766 0.625 RESID 7 (E): N 116.726 116.726 117.004 -0.278 RESID 7 (E): HA 4.095 4.095 4.150 -0.055 RESID 7 (E): CA 57.354 57.354 57.895 -0.541 RESID 7 (E): CB 29.141 29.141 30.189 -1.048 RESID 7 (E): H 8.000 8.000 7.894 0.106 RESID 8 (F): N 119.217 119.217 116.906 2.311 RESID 8 (F): HA 4.660 4.660 4.561 0.099 RESID 8 (F): CA 58.055 58.055 60.064 -2.009 RESID 8 (F): CB 40.736 40.736 40.640 0.096 RESID 8 (F): H 7.706 7.706 7.601 0.105 RESID 9 (L): N 119.532 119.532 121.334 -1.802 RESID 9 (L): HA 3.992 3.992 4.170 -0.178 RESID 9 (L): CA 58.626 58.626 60.512 -1.886 RESID 9 (L): CB 39.294 39.294 39.719 -0.425 RESID 9 (L): H 7.840 7.840 8.075 -0.235 RESID 10 (P): HA 4.105 4.105 4.284 -0.179 RESID 10 (P): CA 65.682 65.682 65.054 0.628 RESID 10 (P): CB 30.489 30.489 31.086 -0.597 RESID 11 (E): N 116.603 116.603 116.913 -0.310 RESID 11 (E): HA 3.979 3.979 4.254 -0.275 RESID 11 (E): CA 58.338 58.338 58.505 -0.167 RESID 11 (E): CB 28.364 28.364 30.212 -1.848 RESID 11 (E): H 8.019 8.019 7.808 0.211 RESID 12 (I): N 120.060 120.060 117.578 2.482 RESID 12 (I): HA 3.322 3.322 4.016 -0.694 RESID 12 (I): CA 64.525 64.525 63.580 0.945 RESID 12 (I): CB 37.118 37.118 37.811 -0.693 RESID 12 (I): H 7.398 7.398 7.336 0.062 RESID 13 (L): N 117.822 117.822 120.610 -2.788 RESID 13 (L): HA 3.701 3.701 3.815 -0.114 RESID 13 (L): CA 57.359 57.359 58.168 -0.809 RESID 13 (L): CB 40.532 40.532 41.710 -1.178 RESID 13 (L): H 7.492 7.492 7.681 -0.189 RESID 14 (A): N 118.447 118.447 119.818 -1.371 RESID 14 (A): HA 3.951 3.951 4.000 -0.049 RESID 14 (A): CA 54.165 54.165 55.034 -0.869 RESID 14 (A): CB 17.236 17.236 18.135 -0.899 RESID 14 (A): H 8.038 8.038 7.907 0.131 RESID 15 (E): N 117.320 117.320 116.567 0.753 RESID 15 (E): HA 4.092 4.092 4.179 -0.087 RESID 15 (E): CA 57.492 57.492 58.051 -0.559 RESID 15 (E): CB 28.447 28.447 29.661 -1.214 RESID 15 (E): H 7.085 7.085 7.906 -0.821 RESID 16 (I): N 116.223 116.223 118.607 -2.384 RESID 16 (I): HA 3.608 3.608 4.060 -0.452 RESID 16 (I): CA 64.020 64.020 62.705 1.315 RESID 16 (I): CB 37.722 37.722 38.999 -1.278 RESID 16 (I): H 7.331 7.331 7.209 0.122 RESID 17 (I): N 116.602 116.602 120.028 -3.426 RESID 17 (I): HA 3.648 3.648 3.762 -0.114 RESID 17 (I): CA 63.279 63.279 64.598 -1.319 RESID 17 (I): CB 37.459 37.459 37.832 -0.373 RESID 17 (I): H 8.214 8.214 7.524 0.690 RESID 18 (A): N 119.329 119.329 120.564 -1.235 RESID 18 (A): HA 4.180 4.180 4.315 -0.135 RESID 18 (A): CA 53.736 53.736 53.437 0.299 RESID 18 (A): CB 18.574 18.574 19.207 -0.633 RESID 18 (A): H 8.056 8.056 7.944 0.112 RESID 19 (N): N 110.910 110.910 115.570 -4.660 RESID 19 (N): HA 5.022 5.022 4.862 0.160 RESID 19 (N): CA 53.590 53.590 52.877 0.714 RESID 19 (N): CB 41.094 41.094 40.128 0.966 RESID 19 (N): H 7.295 7.295 7.742 -0.447 RESID 20 (L): N 119.881 119.881 121.014 -1.133 RESID 20 (L): HA 4.723 4.723 4.633 0.090 RESID 20 (L): CA 53.487 53.487 54.661 -1.174 RESID 20 (L): CB 43.809 43.809 44.765 -0.956 RESID 20 (L): H 8.134 8.134 7.308 0.826 RESID 21 (D): N 119.289 119.289 123.998 -4.709 RESID 21 (D): HA 5.115 5.115 5.056 0.059 RESID 21 (D): CA 49.573 49.573 51.877 -2.304 RESID 21 (D): CB 41.252 41.252 42.090 -0.838 RESID 21 (D): H 8.081 8.081 8.448 -0.367 RESID 22 (P): HA 3.936 3.936 4.169 -0.233 RESID 22 (P): CA 64.351 64.351 64.801 -0.450 RESID 22 (P): CB 31.527 31.527 31.698 -0.171 RESID 23 (T): N 109.956 109.956 110.646 -0.690 RESID 23 (T): HA 3.770 3.770 4.127 -0.357 RESID 23 (T): CA 65.649 65.649 65.770 -0.121 RESID 23 (T): CB 67.525 67.525 68.219 -0.693 RESID 23 (T): H 8.130 8.130 8.261 -0.131 RESID 24 (K): N 121.423 121.423 122.485 -1.062 RESID 24 (K): HA 4.164 4.164 4.204 -0.040 RESID 24 (K): CA 57.783 57.783 58.919 -1.137 RESID 24 (K): CB 31.429 31.429 32.560 -1.131 RESID 24 (K): H 7.410 7.410 7.654 -0.244 RESID 25 (I): N 118.727 118.727 116.268 2.459 RESID 25 (I): HA 3.448 3.448 3.808 -0.360 RESID 25 (I): CA 63.939 63.939 63.802 0.137 RESID 25 (I): CB 37.148 37.148 37.864 -0.716 RESID 25 (I): H 7.255 7.255 7.415 -0.160 RESID 26 (L): N 117.967 117.967 121.724 -3.757 RESID 26 (L): HA 3.733 3.733 3.884 -0.151 RESID 26 (L): CA 57.584 57.584 58.487 -0.903 RESID 26 (L): CB 40.870 40.870 41.798 -0.928 RESID 26 (L): H 7.893 7.893 7.595 0.298 RESID 27 (E): N 117.202 117.202 118.590 -1.388 RESID 27 (E): HA 3.796 3.796 3.974 -0.178 RESID 27 (E): CA 58.982 58.982 59.907 -0.926 RESID 27 (E): CB 28.774 28.774 29.201 -0.427 RESID 27 (E): H 7.851 7.851 7.647 0.204 RESID 28 (E): N 119.243 119.243 118.238 1.005 RESID 28 (E): HA 4.127 4.127 4.140 -0.013 RESID 28 (E): CA 57.217 57.217 58.635 -1.418 RESID 28 (E): CB 28.199 28.199 29.110 -0.911 RESID 28 (E): H 7.597 7.597 7.866 -0.269 RESID 29 (L): HA 3.875 3.875 4.132 -0.257 RESID 29 (L): CA 57.442 57.442 57.799 -0.357 RESID 29 (L): CB 40.811 40.811 42.264 -1.453 RESID 30 (L): N 121.505 121.505 118.713 2.792 RESID 30 (L): HA 4.115 4.115 4.021 0.094 RESID 30 (L): CA 57.859 57.859 57.411 0.448 RESID 30 (L): CB 41.266 41.266 41.675 -0.409 RESID 30 (L): H 8.508 8.508 7.672 0.836 RESID 31 (R): N 120.484 120.484 117.650 2.834 RESID 31 (R): HA 4.049 4.049 4.150 -0.101 RESID 31 (R): CA 58.469 58.469 58.228 0.241 RESID 31 (R): CB 29.373 29.373 30.214 -0.841 RESID 31 (R): H 8.274 8.274 7.477 0.797 RESID 32 (R): N 114.502 114.502 118.010 -3.508 RESID 32 (R): HA 4.453 4.453 4.421 0.032 RESID 32 (R): CA 53.662 53.662 55.944 -2.283 RESID 32 (R): CB 29.501 29.501 30.185 -0.684 RESID 32 (R): H 7.291 7.291 7.488 -0.197 RESID 33 (G): N 108.310 108.310 107.819 0.491 RESID 33 (G): CA 45.591 45.591 45.453 0.138 RESID 33 (G): H 8.134 8.134 7.634 0.500 RESID 34 (L): N 117.715 117.715 119.103 -1.388 RESID 34 (L): HA 4.405 4.405 4.587 -0.182 RESID 34 (L): CA 53.328 53.328 54.834 -1.506 RESID 34 (L): CB 41.530 41.530 43.193 -1.663 RESID 34 (L): H 8.121 8.121 7.781 0.340 RESID 35 (L): N 119.920 119.920 120.083 -0.163 RESID 35 (L): HA 4.565 4.565 4.789 -0.224 RESID 35 (L): CA 52.823 52.823 53.966 -1.143 RESID 35 (L): CB 46.726 46.726 44.322 2.404 RESID 35 (L): H 7.219 7.219 7.570 -0.351 RESID 36 (T): N 115.405 115.405 115.374 0.031 RESID 36 (T): HA 4.743 4.743 4.913 -0.170 RESID 36 (T): CA 59.034 59.034 58.106 0.928 RESID 36 (T): CB 68.143 68.143 69.323 -1.181 RESID 36 (T): H 8.948 8.948 8.417 0.531 RESID 37 (P): HA 4.087 4.087 4.375 -0.288 RESID 37 (P): CA 65.107 65.107 65.156 -0.049 RESID 37 (P): CB 30.837 30.837 31.590 -0.753 RESID 38 (A): N 119.090 119.090 120.512 -1.422 RESID 38 (A): HA 4.100 4.100 4.216 -0.116 RESID 38 (A): CA 54.287 54.287 54.898 -0.611 RESID 38 (A): CB 17.689 17.689 18.390 -0.701 RESID 38 (A): H 7.975 7.975 8.379 -0.404 RESID 39 (E): N 120.475 120.475 118.912 1.563 RESID 39 (E): HA 3.785 3.785 4.326 -0.541 RESID 39 (E): CA 58.284 58.284 58.553 -0.269 RESID 39 (E): CB 29.256 29.256 29.795 -0.539 RESID 39 (E): H 7.592 7.592 7.794 -0.202 RESID 40 (L): N 118.126 118.126 121.634 -3.508 RESID 40 (L): HA 3.827 3.827 4.053 -0.226 RESID 40 (L): CA 58.019 58.019 58.232 -0.213 RESID 40 (L): CB 40.944 40.944 42.175 -1.231 RESID 40 (L): H 7.878 7.878 8.229 -0.351 RESID 41 (Q): N 116.956 116.956 117.002 -0.046 RESID 41 (Q): HA 3.711 3.711 4.014 -0.303 RESID 41 (Q): CA 57.560 57.560 58.832 -1.272 RESID 41 (Q): CB 27.534 27.534 28.188 -0.654 RESID 41 (Q): H 7.957 7.957 8.029 -0.072 RESID 42 (E): N 117.014 117.014 119.920 -2.906 RESID 42 (E): HA 4.035 4.035 4.139 -0.104 RESID 42 (E): CA 58.865 58.865 59.180 -0.315 RESID 42 (E): CB 29.099 29.099 29.488 -0.390 RESID 42 (E): H 7.676 7.676 7.500 0.176 RESID 43 (V): N 116.546 116.546 119.333 -2.787 RESID 43 (V): HA 3.668 3.668 3.886 -0.218 RESID 43 (V): CA 65.594 65.594 64.856 0.738 RESID 43 (V): CB 30.619 30.619 32.009 -1.390 RESID 43 (V): H 7.566 7.566 7.516 0.050 RESID 44 (L): N 118.168 118.168 117.290 0.878 RESID 44 (L): HA 3.945 3.945 4.250 -0.305 RESID 44 (L): CA 56.364 56.364 56.518 -0.154 RESID 44 (L): CB 40.548 40.548 42.284 -1.736 RESID 44 (L): H 8.199 8.199 8.154 0.045 RESID 45 (D): N 116.834 116.834 118.368 -1.534 RESID 45 (D): HA 4.478 4.478 4.520 -0.042 RESID 45 (D): CA 54.734 54.734 56.597 -1.863 RESID 45 (D): CB 40.556 40.556 41.697 -1.141 RESID 45 (D): H 7.776 7.776 7.581 0.195 RESID 46 (L): N 121.360 121.360 117.735 3.625 RESID 46 (L): HA 4.442 4.442 4.418 0.024 RESID 46 (L): CA 54.059 54.059 55.041 -0.982 RESID 46 (L): CB 41.147 41.147 42.493 -1.346 RESID 46 (L): H 7.548 7.548 7.411 0.137 RESID 47 (K): N 116.693 116.693 121.212 -4.519 RESID 47 (K): HA 4.177 4.177 4.387 -0.210 RESID 47 (K): CA 57.459 57.459 55.602 1.857 RESID 47 (K): CB 32.785 32.785 32.576 0.209 RESID 47 (K): H 8.586 8.586 8.565 0.021 RESID 48 (T): N 107.567 107.567 113.578 -6.011 RESID 48 (T): HA 5.013 5.013 4.723 0.289 RESID 48 (T): CA 57.421 57.421 58.475 -1.054 RESID 48 (T): CB 69.457 69.457 68.975 0.482 RESID 48 (T): H 7.459 7.459 7.602 -0.143 RESID 49 (P): HA 4.336 4.336 4.166 0.170 RESID 49 (P): CA 64.167 64.167 65.394 -1.227 RESID 49 (P): CB 31.248 31.248 31.783 -0.535 RESID 50 (E): N 117.217 117.217 116.594 0.623 RESID 50 (E): HA 3.818 3.818 3.990 -0.172 RESID 50 (E): CA 60.106 60.106 59.807 0.299 RESID 50 (E): CB 28.104 28.104 29.000 -0.896 RESID 50 (E): H 9.036 9.036 8.840 0.196 RESID 51 (E): N 117.482 117.482 119.614 -2.132 RESID 51 (E): HA 3.911 3.911 4.095 -0.184 RESID 51 (E): CA 58.607 58.607 59.023 -0.416 RESID 51 (E): CB 30.604 30.604 29.425 1.179 RESID 51 (E): H 7.561 7.561 7.789 -0.228 RESID 52 (Q): N 118.967 118.967 119.064 -0.097 RESID 52 (Q): HA 3.789 3.789 3.950 -0.161 RESID 52 (Q): CA 58.970 58.970 59.094 -0.124 RESID 52 (Q): CB 27.522 27.522 28.642 -1.120 RESID 52 (Q): H 8.125 8.125 8.108 0.017 RESID 53 (A): N 119.946 119.946 120.982 -1.036 RESID 53 (A): HA 3.747 3.747 3.986 -0.239 RESID 53 (A): CA 54.759 54.759 54.997 -0.238 RESID 53 (A): CB 18.354 18.354 18.187 0.167 RESID 53 (A): H 8.698 8.698 7.753 0.945 RESID 54 (K): N 115.558 115.558 117.990 -2.432 RESID 54 (K): HA 3.692 3.692 4.001 -0.309 RESID 54 (K): CA 59.136 59.136 59.361 -0.225 RESID 54 (K): CB 31.793 31.793 32.303 -0.510 RESID 54 (K): H 7.647 7.647 7.564 0.083 RESID 55 (K): N 119.514 119.514 119.089 0.425 RESID 55 (K): HA 3.852 3.852 4.191 -0.339 RESID 55 (K): CA 56.369 56.369 58.544 -2.175 RESID 55 (K): CB 30.101 30.101 32.186 -2.085 RESID 55 (K): H 7.593 7.593 7.936 -0.343 RESID 56 (L): N 118.162 118.162 121.423 -3.261 RESID 56 (L): HA 3.835 3.835 4.002 -0.167 RESID 56 (L): CA 57.881 57.881 58.086 -0.205 RESID 56 (L): CB 41.062 41.062 42.137 -1.075 RESID 56 (L): H 8.035 8.035 7.409 0.626 RESID 57 (I): N 116.360 116.360 118.578 -2.218 RESID 57 (I): HA 3.532 3.532 3.611 -0.079 RESID 57 (I): CA 62.607 62.607 65.645 -3.038 RESID 57 (I): CB 35.192 35.192 37.685 -2.493 RESID 57 (I): H 7.769 7.769 7.648 0.121 RESID 58 (D): N 121.683 121.683 119.325 2.358 RESID 58 (D): HA 4.236 4.236 4.472 -0.236 RESID 58 (D): CA 57.080 57.080 57.759 -0.679 RESID 58 (D): CB 39.997 39.997 40.902 -0.905 RESID 58 (D): H 7.859 7.859 7.993 -0.134 RESID 59 (F): N 115.587 115.587 118.122 -2.535 RESID 59 (F): HA 4.450 4.450 4.338 0.112 RESID 59 (F): CA 57.353 57.353 61.318 -3.965 RESID 59 (F): CB 36.750 36.750 39.840 -3.090 RESID 59 (F): H 7.968 7.968 7.684 0.284 RESID 60 (I): N 117.997 117.997 116.415 1.582 RESID 60 (I): HA 3.784 3.784 4.163 -0.379 RESID 60 (I): CA 63.825 63.825 63.823 0.002 RESID 60 (I): CB 37.937 37.937 37.852 0.085 RESID 60 (I): H 7.787 7.787 7.706 0.081 RESID 61 (L): HA 4.133 4.133 4.236 -0.103 RESID 61 (L): CA 55.461 55.461 55.873 -0.412 RESID 61 (L): CB 39.989 39.989 42.139 -2.150 N HA C CA CB H RESID 3 (P): ----- -0.138 ----- 0.341 -1.149 ----- RESID 4 (E): 0.054 -0.203 ----- 0.218 -1.170 0.164 RESID 5 (Q): 2.327 -0.447 ----- 0.388 -1.092 -0.109 RESID 6 (R): 0.428 -0.067 ----- 0.377 -1.047 0.625 RESID 7 (E): -0.278 -0.055 ----- -0.541 -1.048 0.106 RESID 8 (F): 2.311 0.099 ----- -2.009 0.096 0.105 RESID 9 (L): -1.802 -0.178 ----- -1.886 -0.425 -0.235 RESID 10 (P): ----- -0.179 ----- 0.628 -0.597 ----- RESID 11 (E): -0.310 -0.275 ----- -0.167 -1.848 0.211 RESID 12 (I): 2.482 -0.694 ----- 0.945 -0.693 0.062 RESID 13 (L): -2.788 -0.114 ----- -0.809 -1.178 -0.189 RESID 14 (A): -1.371 -0.049 ----- -0.869 -0.899 0.131 RESID 15 (E): 0.753 -0.087 ----- -0.559 -1.214 -0.821 RESID 16 (I): -2.384 -0.452 ----- 1.315 -1.278 0.122 RESID 17 (I): -3.426 -0.114 ----- -1.319 -0.373 0.690 RESID 18 (A): -1.235 -0.135 ----- 0.299 -0.633 0.112 RESID 19 (N): -4.660 0.160 ----- 0.714 0.966 -0.447 RESID 20 (L): -1.133 0.090 ----- -1.174 -0.956 0.826 RESID 21 (D): -4.709 0.059 ----- -2.304 -0.838 -0.367 RESID 22 (P): ----- -0.233 ----- -0.450 -0.171 ----- RESID 23 (T): -0.690 -0.357 ----- -0.121 -0.693 -0.131 RESID 24 (K): -1.062 -0.040 ----- -1.137 -1.131 -0.244 RESID 25 (I): 2.459 -0.360 ----- 0.137 -0.716 -0.160 RESID 26 (L): -3.757 -0.151 ----- -0.903 -0.928 0.298 RESID 27 (E): -1.388 -0.178 ----- -0.926 -0.427 0.204 RESID 28 (E): 1.005 -0.013 ----- -1.418 -0.911 -0.269 RESID 29 (L): ----- -0.257 ----- -0.357 -1.453 ----- RESID 30 (L): 2.792 0.094 ----- 0.448 -0.409 0.836 RESID 31 (R): 2.834 -0.101 ----- 0.241 -0.841 0.797 RESID 32 (R): -3.508 0.032 ----- -2.283 -0.684 -0.197 RESID 33 (G): 0.491 ----- ----- 0.138 ----- 0.500 RESID 34 (L): -1.388 -0.182 ----- -1.506 -1.663 0.340 RESID 35 (L): -0.163 -0.224 ----- -1.143 2.404 -0.351 RESID 36 (T): 0.031 -0.170 ----- 0.928 -1.181 0.531 RESID 37 (P): ----- -0.288 ----- -0.049 -0.753 ----- RESID 38 (A): -1.422 -0.116 ----- -0.611 -0.701 -0.404 RESID 39 (E): 1.563 -0.541 ----- -0.269 -0.539 -0.202 RESID 40 (L): -3.508 -0.226 ----- -0.213 -1.231 -0.351 RESID 41 (Q): -0.046 -0.303 ----- -1.272 -0.654 -0.072 RESID 42 (E): -2.906 -0.104 ----- -0.315 -0.390 0.176 RESID 43 (V): -2.787 -0.218 ----- 0.738 -1.390 0.050 RESID 44 (L): 0.878 -0.305 ----- -0.154 -1.736 0.045 RESID 45 (D): -1.534 -0.042 ----- -1.863 -1.141 0.195 RESID 46 (L): 3.625 0.024 ----- -0.982 -1.346 0.137 RESID 47 (K): -4.519 -0.210 ----- 1.857 0.209 0.021 RESID 48 (T): -6.011 0.289 ----- -1.054 0.482 -0.143 RESID 49 (P): ----- 0.170 ----- -1.227 -0.535 ----- RESID 50 (E): 0.623 -0.172 ----- 0.299 -0.896 0.196 RESID 51 (E): -2.132 -0.184 ----- -0.416 1.179 -0.228 RESID 52 (Q): -0.097 -0.161 ----- -0.124 -1.120 0.017 RESID 53 (A): -1.036 -0.239 ----- -0.238 0.167 0.945 RESID 54 (K): -2.432 -0.309 ----- -0.225 -0.510 0.083 RESID 55 (K): 0.425 -0.339 ----- -2.175 -2.085 -0.343 RESID 56 (L): -3.261 -0.167 ----- -0.205 -1.075 0.626 RESID 57 (I): -2.218 -0.079 ----- -3.038 -2.493 0.121 RESID 58 (D): 2.358 -0.236 ----- -0.679 -0.905 -0.134 RESID 59 (F): -2.535 0.112 ----- -3.965 -3.090 0.284 RESID 60 (I): 1.582 -0.379 ----- 0.002 0.085 0.081 RESID 61 (L): ----- -0.103 ----- -0.412 -2.150 ----- DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 53 Average Difference: 0.783 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 61 Average Difference: 0.139 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 60 Average Difference: 0.521 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 59 Average Difference: 0.838 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 53 Average Difference: -0.096 +/- 0.381 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 115.859 0.485 RESID 2 (T): HA 4.607 4.607 4.808 -0.201 RESID 2 (T): CA 59.469 59.469 59.802 -0.333 RESID 2 (T): CB 67.629 67.629 71.333 -3.704 RESID 2 (T): H 8.950 8.950 7.766 1.184 RESID 3 (P): HA 4.175 4.175 4.332 -0.157 RESID 3 (P): CA 65.183 65.183 64.558 0.625 RESID 3 (P): CB 30.966 30.966 32.159 -1.193 RESID 4 (E): N 116.437 116.437 116.889 -0.452 RESID 4 (E): HA 4.016 4.016 4.266 -0.250 RESID 4 (E): CA 59.826 59.826 59.301 0.525 RESID 4 (E): CB 28.264 28.264 29.454 -1.190 RESID 4 (E): H 8.943 8.943 8.775 0.168 RESID 5 (Q): N 120.183 120.183 118.083 2.100 RESID 5 (Q): HA 3.744 3.744 4.178 -0.434 RESID 5 (Q): CA 59.099 59.099 58.721 0.378 RESID 5 (Q): CB 27.841 27.841 28.899 -1.058 RESID 5 (Q): H 7.708 7.708 7.660 0.048 RESID 6 (R): N 119.108 119.108 118.353 0.755 RESID 6 (R): HA 4.090 4.090 4.152 -0.062 RESID 6 (R): CA 58.959 58.959 58.569 0.390 RESID 6 (R): CB 29.179 29.179 30.130 -0.951 RESID 6 (R): H 8.391 8.391 7.673 0.718 RESID 7 (E): N 116.726 116.726 116.957 -0.231 RESID 7 (E): HA 4.095 4.095 4.193 -0.098 RESID 7 (E): CA 57.354 57.354 57.773 -0.419 RESID 7 (E): CB 29.141 29.141 30.102 -0.961 RESID 7 (E): H 8.000 8.000 7.925 0.075 RESID 8 (F): N 119.217 119.217 117.003 2.214 RESID 8 (F): HA 4.660 4.660 4.628 0.031 RESID 8 (F): CA 58.055 58.055 59.626 -1.571 RESID 8 (F): CB 40.736 40.736 40.745 -0.009 RESID 8 (F): H 7.706 7.706 7.502 0.204 RESID 9 (L): N 119.532 119.532 121.556 -2.024 RESID 9 (L): HA 3.992 3.992 4.154 -0.162 RESID 9 (L): CA 58.626 58.626 60.714 -2.088 RESID 9 (L): CB 39.294 39.294 39.603 -0.309 RESID 9 (L): H 7.840 7.840 8.232 -0.392 RESID 10 (P): HA 4.105 4.105 4.246 -0.141 RESID 10 (P): CA 65.682 65.682 65.284 0.398 RESID 10 (P): CB 30.489 30.489 31.076 -0.587 RESID 11 (E): N 116.603 116.603 117.074 -0.471 RESID 11 (E): HA 3.979 3.979 4.230 -0.251 RESID 11 (E): CA 58.338 58.338 58.620 -0.282 RESID 11 (E): CB 28.364 28.364 30.124 -1.760 RESID 11 (E): H 8.019 8.019 7.685 0.334 RESID 12 (I): N 120.060 120.060 117.710 2.350 RESID 12 (I): HA 3.322 3.322 4.048 -0.726 RESID 12 (I): CA 64.525 64.525 63.108 1.417 RESID 12 (I): CB 37.118 37.118 37.754 -0.636 RESID 12 (I): H 7.398 7.398 7.431 -0.033 RESID 13 (L): N 117.822 117.822 121.184 -3.362 RESID 13 (L): HA 3.701 3.701 3.836 -0.135 RESID 13 (L): CA 57.359 57.359 58.548 -1.190 RESID 13 (L): CB 40.532 40.532 41.657 -1.125 RESID 13 (L): H 7.492 7.492 8.038 -0.546 RESID 14 (A): N 118.447 118.447 119.192 -0.745 RESID 14 (A): HA 3.951 3.951 4.006 -0.055 RESID 14 (A): CA 54.165 54.165 54.988 -0.823 RESID 14 (A): CB 17.236 17.236 18.172 -0.936 RESID 14 (A): H 8.038 8.038 7.886 0.152 RESID 15 (E): N 117.320 117.320 116.532 0.788 RESID 15 (E): HA 4.092 4.092 4.190 -0.098 RESID 15 (E): CA 57.492 57.492 57.957 -0.465 RESID 15 (E): CB 28.447 28.447 29.732 -1.285 RESID 15 (E): H 7.085 7.085 7.839 -0.754 RESID 16 (I): N 116.223 116.223 118.468 -2.245 RESID 16 (I): HA 3.608 3.608 4.068 -0.460 RESID 16 (I): CA 64.020 64.020 62.777 1.243 RESID 16 (I): CB 37.722 37.722 39.087 -1.365 RESID 16 (I): H 7.331 7.331 7.264 0.067 RESID 17 (I): N 116.602 116.602 119.719 -3.117 RESID 17 (I): HA 3.648 3.648 3.799 -0.151 RESID 17 (I): CA 63.279 63.279 64.432 -1.153 RESID 17 (I): CB 37.459 37.459 37.941 -0.482 RESID 17 (I): H 8.214 8.214 7.519 0.695 RESID 18 (A): N 119.329 119.329 120.924 -1.595 RESID 18 (A): HA 4.180 4.180 4.319 -0.139 RESID 18 (A): CA 53.736 53.736 53.509 0.227 RESID 18 (A): CB 18.574 18.574 19.244 -0.670 RESID 18 (A): H 8.056 8.056 7.833 0.223 RESID 19 (N): N 110.910 110.910 115.599 -4.689 RESID 19 (N): HA 5.022 5.022 4.852 0.170 RESID 19 (N): CA 53.590 53.590 52.906 0.684 RESID 19 (N): CB 41.094 41.094 39.995 1.099 RESID 19 (N): H 7.295 7.295 7.795 -0.500 RESID 20 (L): N 119.881 119.881 121.105 -1.224 RESID 20 (L): HA 4.723 4.723 4.591 0.132 RESID 20 (L): CA 53.487 53.487 54.692 -1.205 RESID 20 (L): CB 43.809 43.809 44.528 -0.719 RESID 20 (L): H 8.134 8.134 7.321 0.813 RESID 21 (D): N 119.289 119.289 123.952 -4.663 RESID 21 (D): HA 5.115 5.115 5.034 0.081 RESID 21 (D): CA 49.573 49.573 52.048 -2.475 RESID 21 (D): CB 41.252 41.252 42.129 -0.877 RESID 21 (D): H 8.081 8.081 8.428 -0.347 RESID 22 (P): HA 3.936 3.936 4.208 -0.272 RESID 22 (P): CA 64.351 64.351 64.715 -0.364 RESID 22 (P): CB 31.527 31.527 31.767 -0.240 RESID 23 (T): N 109.956 109.956 109.929 0.027 RESID 23 (T): HA 3.770 3.770 4.081 -0.311 RESID 23 (T): CA 65.649 65.649 65.123 0.526 RESID 23 (T): CB 67.525 67.525 68.547 -1.022 RESID 23 (T): H 8.130 8.130 8.084 0.046 RESID 24 (K): N 121.423 121.423 122.233 -0.810 RESID 24 (K): HA 4.164 4.164 4.207 -0.043 RESID 24 (K): CA 57.783 57.783 58.858 -1.075 RESID 24 (K): CB 31.429 31.429 32.721 -1.292 RESID 24 (K): H 7.410 7.410 7.797 -0.387 RESID 25 (I): N 118.727 118.727 116.205 2.522 RESID 25 (I): HA 3.448 3.448 3.804 -0.356 RESID 25 (I): CA 63.939 63.939 63.761 0.178 RESID 25 (I): CB 37.148 37.148 37.866 -0.718 RESID 25 (I): H 7.255 7.255 7.339 -0.084 RESID 26 (L): N 117.967 117.967 121.728 -3.761 RESID 26 (L): HA 3.733 3.733 3.860 -0.127 RESID 26 (L): CA 57.584 57.584 58.540 -0.956 RESID 26 (L): CB 40.870 40.870 41.737 -0.867 RESID 26 (L): H 7.893 7.893 7.610 0.283 RESID 27 (E): N 117.202 117.202 118.535 -1.333 RESID 27 (E): HA 3.796 3.796 3.986 -0.190 RESID 27 (E): CA 58.982 58.982 59.669 -0.687 RESID 27 (E): CB 28.774 28.774 29.324 -0.550 RESID 27 (E): H 7.851 7.851 7.772 0.079 RESID 28 (E): N 119.243 119.243 118.582 0.661 RESID 28 (E): HA 4.127 4.127 4.149 -0.022 RESID 28 (E): CA 57.217 57.217 58.256 -1.039 RESID 28 (E): CB 28.199 28.199 29.510 -1.311 RESID 28 (E): H 7.597 7.597 7.861 -0.264 RESID 29 (L): HA 3.875 3.875 4.091 -0.216 RESID 29 (L): CA 57.442 57.442 57.876 -0.433 RESID 29 (L): CB 40.811 40.811 42.270 -1.460 RESID 30 (L): N 121.505 121.505 118.529 2.976 RESID 30 (L): HA 4.115 4.115 3.943 0.172 RESID 30 (L): CA 57.859 57.859 57.451 0.408 RESID 30 (L): CB 41.266 41.266 41.755 -0.490 RESID 30 (L): H 8.508 8.508 7.591 0.917 RESID 31 (R): N 120.484 120.484 118.912 1.572 RESID 31 (R): HA 4.049 4.049 4.088 -0.039 RESID 31 (R): CA 58.469 58.469 58.443 0.027 RESID 31 (R): CB 29.373 29.373 30.041 -0.668 RESID 31 (R): H 8.274 8.274 7.624 0.650 RESID 32 (R): N 114.502 114.502 117.183 -2.681 RESID 32 (R): HA 4.453 4.453 4.410 0.043 RESID 32 (R): CA 53.662 53.662 56.026 -2.364 RESID 32 (R): CB 29.501 29.501 30.765 -1.264 RESID 32 (R): H 7.291 7.291 7.663 -0.372 RESID 33 (G): N 108.310 108.310 107.880 0.430 RESID 33 (G): CA 45.591 45.591 45.315 0.276 RESID 33 (G): H 8.134 8.134 7.617 0.517 RESID 34 (L): N 117.715 117.715 118.995 -1.280 RESID 34 (L): HA 4.405 4.405 4.532 -0.127 RESID 34 (L): CA 53.328 53.328 54.884 -1.556 RESID 34 (L): CB 41.530 41.530 43.049 -1.519 RESID 34 (L): H 8.121 8.121 7.634 0.487 RESID 35 (L): N 119.920 119.920 120.720 -0.800 RESID 35 (L): HA 4.565 4.565 4.714 -0.149 RESID 35 (L): CA 52.823 52.823 54.038 -1.215 RESID 35 (L): CB 46.726 46.726 43.851 2.875 RESID 35 (L): H 7.219 7.219 7.687 -0.468 RESID 36 (T): N 115.405 115.405 115.509 -0.104 RESID 36 (T): HA 4.743 4.743 4.861 -0.117 RESID 36 (T): CA 59.034 59.034 58.474 0.560 RESID 36 (T): CB 68.143 68.143 69.170 -1.027 RESID 36 (T): H 8.948 8.948 8.469 0.479 RESID 37 (P): HA 4.087 4.087 4.374 -0.287 RESID 37 (P): CA 65.107 65.107 65.292 -0.185 RESID 37 (P): CB 30.837 30.837 31.648 -0.811 RESID 38 (A): N 119.090 119.090 120.375 -1.285 RESID 38 (A): HA 4.100 4.100 4.199 -0.099 RESID 38 (A): CA 54.287 54.287 54.846 -0.559 RESID 38 (A): CB 17.689 17.689 18.320 -0.631 RESID 38 (A): H 7.975 7.975 8.331 -0.356 RESID 39 (E): N 120.475 120.475 118.594 1.881 RESID 39 (E): HA 3.785 3.785 4.337 -0.552 RESID 39 (E): CA 58.284 58.284 58.416 -0.132 RESID 39 (E): CB 29.256 29.256 29.777 -0.521 RESID 39 (E): H 7.592 7.592 7.947 -0.355 RESID 40 (L): N 118.126 118.126 121.789 -3.663 RESID 40 (L): HA 3.827 3.827 3.979 -0.152 RESID 40 (L): CA 58.019 58.019 58.221 -0.202 RESID 40 (L): CB 40.944 40.944 42.113 -1.169 RESID 40 (L): H 7.878 7.878 8.434 -0.556 RESID 41 (Q): N 116.956 116.956 115.526 1.430 RESID 41 (Q): HA 3.711 3.711 4.031 -0.320 RESID 41 (Q): CA 57.560 57.560 58.309 -0.749 RESID 41 (Q): CB 27.534 27.534 28.101 -0.567 RESID 41 (Q): H 7.957 7.957 7.923 0.034 RESID 42 (E): N 117.014 117.014 120.856 -3.842 RESID 42 (E): HA 4.035 4.035 4.152 -0.117 RESID 42 (E): CA 58.865 58.865 59.098 -0.233 RESID 42 (E): CB 29.099 29.099 29.738 -0.639 RESID 42 (E): H 7.676 7.676 7.524 0.152 RESID 43 (V): N 116.546 116.546 118.981 -2.435 RESID 43 (V): HA 3.668 3.668 3.861 -0.193 RESID 43 (V): CA 65.594 65.594 65.097 0.497 RESID 43 (V): CB 30.619 30.619 31.948 -1.329 RESID 43 (V): H 7.566 7.566 7.520 0.046 RESID 44 (L): N 118.168 118.168 117.869 0.299 RESID 44 (L): HA 3.945 3.945 4.268 -0.323 RESID 44 (L): CA 56.364 56.364 56.480 -0.116 RESID 44 (L): CB 40.548 40.548 42.384 -1.836 RESID 44 (L): H 8.199 8.199 7.970 0.229 RESID 45 (D): N 116.834 116.834 118.256 -1.422 RESID 45 (D): HA 4.478 4.478 4.548 -0.070 RESID 45 (D): CA 54.734 54.734 56.415 -1.681 RESID 45 (D): CB 40.556 40.556 41.848 -1.292 RESID 45 (D): H 7.776 7.776 7.588 0.188 RESID 46 (L): N 121.360 121.360 117.796 3.564 RESID 46 (L): HA 4.442 4.442 4.426 0.016 RESID 46 (L): CA 54.059 54.059 55.147 -1.088 RESID 46 (L): CB 41.147 41.147 42.465 -1.317 RESID 46 (L): H 7.548 7.548 7.390 0.158 RESID 47 (K): N 116.693 116.693 119.554 -2.861 RESID 47 (K): HA 4.177 4.177 4.421 -0.244 RESID 47 (K): CA 57.459 57.459 55.850 1.609 RESID 47 (K): CB 32.785 32.785 32.767 0.018 RESID 47 (K): H 8.586 8.586 8.488 0.098 RESID 48 (T): N 107.567 107.567 114.248 -6.681 RESID 48 (T): HA 5.013 5.013 4.723 0.290 RESID 48 (T): CA 57.421 57.421 59.158 -1.738 RESID 48 (T): CB 69.457 69.457 68.593 0.864 RESID 48 (T): H 7.459 7.459 7.622 -0.163 RESID 49 (P): HA 4.336 4.336 4.203 0.133 RESID 49 (P): CA 64.167 64.167 65.439 -1.272 RESID 49 (P): CB 31.248 31.248 31.856 -0.608 RESID 50 (E): N 117.217 117.217 116.636 0.581 RESID 50 (E): HA 3.818 3.818 3.978 -0.160 RESID 50 (E): CA 60.106 60.106 59.910 0.195 RESID 50 (E): CB 28.104 28.104 28.995 -0.891 RESID 50 (E): H 9.036 9.036 8.842 0.194 RESID 51 (E): N 117.482 117.482 119.596 -2.114 RESID 51 (E): HA 3.911 3.911 4.094 -0.183 RESID 51 (E): CA 58.607 58.607 59.074 -0.467 RESID 51 (E): CB 30.604 30.604 29.429 1.175 RESID 51 (E): H 7.561 7.561 7.817 -0.256 RESID 52 (Q): N 118.967 118.967 119.019 -0.052 RESID 52 (Q): HA 3.789 3.789 3.947 -0.158 RESID 52 (Q): CA 58.970 58.970 59.100 -0.130 RESID 52 (Q): CB 27.522 27.522 28.626 -1.104 RESID 52 (Q): H 8.125 8.125 8.138 -0.013 RESID 53 (A): N 119.946 119.946 121.447 -1.501 RESID 53 (A): HA 3.747 3.747 3.969 -0.222 RESID 53 (A): CA 54.759 54.759 55.150 -0.391 RESID 53 (A): CB 18.354 18.354 18.273 0.080 RESID 53 (A): H 8.698 8.698 7.759 0.939 RESID 54 (K): N 115.558 115.558 117.663 -2.105 RESID 54 (K): HA 3.692 3.692 4.006 -0.314 RESID 54 (K): CA 59.136 59.136 59.437 -0.301 RESID 54 (K): CB 31.793 31.793 32.240 -0.447 RESID 54 (K): H 7.647 7.647 7.639 0.008 RESID 55 (K): N 119.514 119.514 119.347 0.167 RESID 55 (K): HA 3.852 3.852 4.206 -0.354 RESID 55 (K): CA 56.369 56.369 58.656 -2.287 RESID 55 (K): CB 30.101 30.101 32.304 -2.203 RESID 55 (K): H 7.593 7.593 7.940 -0.347 RESID 56 (L): N 118.162 118.162 121.407 -3.245 RESID 56 (L): HA 3.835 3.835 4.048 -0.213 RESID 56 (L): CA 57.881 57.881 58.077 -0.196 RESID 56 (L): CB 41.062 41.062 42.219 -1.157 RESID 56 (L): H 8.035 8.035 7.449 0.586 RESID 57 (I): N 116.360 116.360 118.877 -2.517 RESID 57 (I): HA 3.532 3.532 3.591 -0.059 RESID 57 (I): CA 62.607 62.607 65.692 -3.085 RESID 57 (I): CB 35.192 35.192 37.711 -2.519 RESID 57 (I): H 7.769 7.769 7.703 0.066 RESID 58 (D): N 121.683 121.683 119.830 1.853 RESID 58 (D): HA 4.236 4.236 4.474 -0.238 RESID 58 (D): CA 57.080 57.080 57.606 -0.526 RESID 58 (D): CB 39.997 39.997 40.743 -0.746 RESID 58 (D): H 7.859 7.859 8.017 -0.158 RESID 59 (F): N 115.587 115.587 118.085 -2.498 RESID 59 (F): HA 4.450 4.450 4.343 0.107 RESID 59 (F): CA 57.353 57.353 61.208 -3.855 RESID 59 (F): CB 36.750 36.750 39.951 -3.201 RESID 59 (F): H 7.968 7.968 7.556 0.412 RESID 60 (I): N 117.997 117.997 115.481 2.516 RESID 60 (I): HA 3.784 3.784 4.210 -0.426 RESID 60 (I): CA 63.825 63.825 63.273 0.552 RESID 60 (I): CB 37.937 37.937 38.173 -0.236 RESID 60 (I): H 7.787 7.787 7.686 0.101 RESID 61 (L): HA 4.133 4.133 4.208 -0.075 RESID 61 (L): CA 55.461 55.461 55.940 -0.479 RESID 61 (L): CB 39.989 39.989 42.072 -2.083 N HA C CA CB H RESID 3 (P): ----- -0.157 ----- 0.625 -1.193 ----- RESID 4 (E): -0.452 -0.250 ----- 0.525 -1.190 0.168 RESID 5 (Q): 2.100 -0.434 ----- 0.378 -1.058 0.048 RESID 6 (R): 0.755 -0.062 ----- 0.390 -0.951 0.718 RESID 7 (E): -0.231 -0.098 ----- -0.419 -0.961 0.075 RESID 8 (F): 2.214 0.031 ----- -1.571 -0.009 0.204 RESID 9 (L): -2.024 -0.162 ----- -2.088 -0.309 -0.392 RESID 10 (P): ----- -0.141 ----- 0.398 -0.587 ----- RESID 11 (E): -0.471 -0.251 ----- -0.282 -1.760 0.334 RESID 12 (I): 2.350 -0.726 ----- 1.417 -0.636 -0.033 RESID 13 (L): -3.362 -0.135 ----- -1.190 -1.125 -0.546 RESID 14 (A): -0.745 -0.055 ----- -0.823 -0.936 0.152 RESID 15 (E): 0.788 -0.098 ----- -0.465 -1.285 -0.754 RESID 16 (I): -2.245 -0.460 ----- 1.243 -1.365 0.067 RESID 17 (I): -3.117 -0.151 ----- -1.153 -0.482 0.695 RESID 18 (A): -1.595 -0.139 ----- 0.227 -0.670 0.223 RESID 19 (N): -4.689 0.170 ----- 0.684 1.099 -0.500 RESID 20 (L): -1.224 0.132 ----- -1.205 -0.719 0.813 RESID 21 (D): -4.663 0.081 ----- -2.475 -0.877 -0.347 RESID 22 (P): ----- -0.272 ----- -0.364 -0.240 ----- RESID 23 (T): 0.027 -0.311 ----- 0.526 -1.022 0.046 RESID 24 (K): -0.810 -0.043 ----- -1.075 -1.292 -0.387 RESID 25 (I): 2.522 -0.356 ----- 0.178 -0.718 -0.084 RESID 26 (L): -3.761 -0.127 ----- -0.956 -0.867 0.283 RESID 27 (E): -1.333 -0.190 ----- -0.687 -0.550 0.079 RESID 28 (E): 0.661 -0.022 ----- -1.039 -1.311 -0.264 RESID 29 (L): ----- -0.216 ----- -0.433 -1.460 ----- RESID 30 (L): 2.976 0.172 ----- 0.408 -0.490 0.917 RESID 31 (R): 1.572 -0.039 ----- 0.027 -0.668 0.650 RESID 32 (R): -2.681 0.043 ----- -2.364 -1.264 -0.372 RESID 33 (G): 0.430 ----- ----- 0.276 ----- 0.517 RESID 34 (L): -1.280 -0.127 ----- -1.556 -1.519 0.487 RESID 35 (L): -0.800 -0.149 ----- -1.215 2.875 -0.468 RESID 36 (T): -0.104 -0.117 ----- 0.560 -1.027 0.479 RESID 37 (P): ----- -0.287 ----- -0.185 -0.811 ----- RESID 38 (A): -1.285 -0.099 ----- -0.559 -0.631 -0.356 RESID 39 (E): 1.881 -0.552 ----- -0.132 -0.521 -0.355 RESID 40 (L): -3.663 -0.152 ----- -0.202 -1.169 -0.556 RESID 41 (Q): 1.430 -0.320 ----- -0.749 -0.567 0.034 RESID 42 (E): -3.842 -0.117 ----- -0.233 -0.639 0.152 RESID 43 (V): -2.435 -0.193 ----- 0.497 -1.329 0.046 RESID 44 (L): 0.299 -0.323 ----- -0.116 -1.836 0.229 RESID 45 (D): -1.422 -0.070 ----- -1.681 -1.292 0.188 RESID 46 (L): 3.564 0.016 ----- -1.088 -1.317 0.158 RESID 47 (K): -2.861 -0.244 ----- 1.609 0.018 0.098 RESID 48 (T): -6.681 0.290 ----- -1.738 0.864 -0.163 RESID 49 (P): ----- 0.133 ----- -1.272 -0.608 ----- RESID 50 (E): 0.581 -0.160 ----- 0.195 -0.891 0.194 RESID 51 (E): -2.114 -0.183 ----- -0.467 1.175 -0.256 RESID 52 (Q): -0.052 -0.158 ----- -0.130 -1.104 -0.013 RESID 53 (A): -1.501 -0.222 ----- -0.391 0.080 0.939 RESID 54 (K): -2.105 -0.314 ----- -0.301 -0.447 0.008 RESID 55 (K): 0.167 -0.354 ----- -2.287 -2.203 -0.347 RESID 56 (L): -3.245 -0.213 ----- -0.196 -1.157 0.586 RESID 57 (I): -2.517 -0.059 ----- -3.085 -2.519 0.066 RESID 58 (D): 1.853 -0.238 ----- -0.526 -0.746 -0.158 RESID 59 (F): -2.498 0.107 ----- -3.855 -3.201 0.412 RESID 60 (I): 2.516 -0.426 ----- 0.552 -0.236 0.101 RESID 61 (L): ----- -0.075 ----- -0.479 -2.083 ----- DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 53 Average Difference: 0.804 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 61 Average Difference: 0.136 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 60 Average Difference: 0.511 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 59 Average Difference: 0.872 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 53 Average Difference: -0.094 +/- 0.423 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 115.339 1.005 RESID 2 (T): HA 4.607 4.607 4.800 -0.193 RESID 2 (T): CA 59.469 59.469 59.303 0.166 RESID 2 (T): CB 67.629 67.629 69.844 -2.215 RESID 2 (T): H 8.950 8.950 7.745 1.205 RESID 3 (P): HA 4.175 4.175 4.258 -0.083 RESID 3 (P): CA 65.183 65.183 64.734 0.449 RESID 3 (P): CB 30.966 30.966 32.167 -1.201 RESID 4 (E): N 116.437 116.437 117.941 -1.504 RESID 4 (E): HA 4.016 4.016 4.194 -0.178 RESID 4 (E): CA 59.826 59.826 59.502 0.324 RESID 4 (E): CB 28.264 28.264 29.495 -1.231 RESID 4 (E): H 8.943 8.943 8.620 0.323 RESID 5 (Q): N 120.183 120.183 118.580 1.603 RESID 5 (Q): HA 3.744 3.744 4.348 -0.604 RESID 5 (Q): CA 59.099 59.099 58.892 0.207 RESID 5 (Q): CB 27.841 27.841 28.845 -1.004 RESID 5 (Q): H 7.708 7.708 8.403 -0.695 RESID 6 (R): N 119.108 119.108 118.110 0.998 RESID 6 (R): HA 4.090 4.090 4.196 -0.106 RESID 6 (R): CA 58.959 58.959 58.234 0.724 RESID 6 (R): CB 29.179 29.179 30.192 -1.013 RESID 6 (R): H 8.391 8.391 7.921 0.470 RESID 7 (E): N 116.726 116.726 117.733 -1.007 RESID 7 (E): HA 4.095 4.095 4.165 -0.070 RESID 7 (E): CA 57.354 57.354 57.805 -0.451 RESID 7 (E): CB 29.141 29.141 30.211 -1.070 RESID 7 (E): H 8.000 8.000 7.727 0.273 RESID 8 (F): N 119.217 119.217 116.762 2.455 RESID 8 (F): HA 4.660 4.660 4.735 -0.075 RESID 8 (F): CA 58.055 58.055 59.044 -0.988 RESID 8 (F): CB 40.736 40.736 41.345 -0.609 RESID 8 (F): H 7.706 7.706 7.698 0.008 RESID 9 (L): N 119.532 119.532 122.490 -2.958 RESID 9 (L): HA 3.992 3.992 4.488 -0.496 RESID 9 (L): CA 58.626 58.626 59.813 -1.187 RESID 9 (L): CB 39.294 39.294 40.289 -0.995 RESID 9 (L): H 7.840 7.840 7.839 0.001 RESID 10 (P): HA 4.105 4.105 4.311 -0.206 RESID 10 (P): CA 65.682 65.682 64.923 0.759 RESID 10 (P): CB 30.489 30.489 31.127 -0.638 RESID 11 (E): N 116.603 116.603 117.613 -1.010 RESID 11 (E): HA 3.979 3.979 4.223 -0.244 RESID 11 (E): CA 58.338 58.338 59.052 -0.714 RESID 11 (E): CB 28.364 28.364 29.870 -1.506 RESID 11 (E): H 8.019 8.019 8.446 -0.427 RESID 12 (I): N 120.060 120.060 117.612 2.448 RESID 12 (I): HA 3.322 3.322 4.078 -0.756 RESID 12 (I): CA 64.525 64.525 63.188 1.337 RESID 12 (I): CB 37.118 37.118 37.788 -0.670 RESID 12 (I): H 7.398 7.398 7.379 0.019 RESID 13 (L): N 117.822 117.822 121.135 -3.313 RESID 13 (L): HA 3.701 3.701 3.874 -0.173 RESID 13 (L): CA 57.359 57.359 58.485 -1.126 RESID 13 (L): CB 40.532 40.532 41.638 -1.106 RESID 13 (L): H 7.492 7.492 7.757 -0.265 RESID 14 (A): N 118.447 118.447 119.495 -1.048 RESID 14 (A): HA 3.951 3.951 4.015 -0.064 RESID 14 (A): CA 54.165 54.165 55.099 -0.934 RESID 14 (A): CB 17.236 17.236 18.149 -0.913 RESID 14 (A): H 8.038 8.038 7.854 0.184 RESID 15 (E): N 117.320 117.320 117.469 -0.149 RESID 15 (E): HA 4.092 4.092 4.170 -0.078 RESID 15 (E): CA 57.492 57.492 58.327 -0.834 RESID 15 (E): CB 28.447 28.447 29.677 -1.230 RESID 15 (E): H 7.085 7.085 7.743 -0.658 RESID 16 (I): N 116.223 116.223 118.232 -2.009 RESID 16 (I): HA 3.608 3.608 4.051 -0.443 RESID 16 (I): CA 64.020 64.020 63.133 0.887 RESID 16 (I): CB 37.722 37.722 38.850 -1.128 RESID 16 (I): H 7.331 7.331 7.345 -0.014 RESID 17 (I): N 116.602 116.602 119.976 -3.374 RESID 17 (I): HA 3.648 3.648 3.788 -0.140 RESID 17 (I): CA 63.279 63.279 64.665 -1.386 RESID 17 (I): CB 37.459 37.459 37.965 -0.506 RESID 17 (I): H 8.214 8.214 7.507 0.707 RESID 18 (A): N 119.329 119.329 120.481 -1.152 RESID 18 (A): HA 4.180 4.180 4.331 -0.151 RESID 18 (A): CA 53.736 53.736 53.386 0.350 RESID 18 (A): CB 18.574 18.574 19.193 -0.619 RESID 18 (A): H 8.056 8.056 7.874 0.182 RESID 19 (N): N 110.910 110.910 115.639 -4.729 RESID 19 (N): HA 5.022 5.022 4.856 0.166 RESID 19 (N): CA 53.590 53.590 52.865 0.724 RESID 19 (N): CB 41.094 41.094 39.991 1.103 RESID 19 (N): H 7.295 7.295 7.790 -0.495 RESID 20 (L): N 119.881 119.881 121.241 -1.360 RESID 20 (L): HA 4.723 4.723 4.642 0.081 RESID 20 (L): CA 53.487 53.487 54.651 -1.164 RESID 20 (L): CB 43.809 43.809 44.461 -0.652 RESID 20 (L): H 8.134 8.134 7.344 0.790 RESID 21 (D): N 119.289 119.289 124.394 -5.105 RESID 21 (D): HA 5.115 5.115 5.059 0.056 RESID 21 (D): CA 49.573 49.573 52.078 -2.505 RESID 21 (D): CB 41.252 41.252 42.176 -0.924 RESID 21 (D): H 8.081 8.081 8.539 -0.458 RESID 22 (P): HA 3.936 3.936 4.228 -0.292 RESID 22 (P): CA 64.351 64.351 64.733 -0.382 RESID 22 (P): CB 31.527 31.527 31.891 -0.364 RESID 23 (T): N 109.956 109.956 111.558 -1.602 RESID 23 (T): HA 3.770 3.770 4.093 -0.323 RESID 23 (T): CA 65.649 65.649 65.308 0.341 RESID 23 (T): CB 67.525 67.525 68.519 -0.994 RESID 23 (T): H 8.130 8.130 8.207 -0.077 RESID 24 (K): N 121.423 121.423 121.500 -0.077 RESID 24 (K): HA 4.164 4.164 4.216 -0.052 RESID 24 (K): CA 57.783 57.783 58.934 -1.151 RESID 24 (K): CB 31.429 31.429 32.694 -1.265 RESID 24 (K): H 7.410 7.410 7.794 -0.384 RESID 25 (I): N 118.727 118.727 115.821 2.906 RESID 25 (I): HA 3.448 3.448 3.868 -0.420 RESID 25 (I): CA 63.939 63.939 63.766 0.173 RESID 25 (I): CB 37.148 37.148 37.869 -0.721 RESID 25 (I): H 7.255 7.255 7.453 -0.198 RESID 26 (L): N 117.967 117.967 121.399 -3.432 RESID 26 (L): HA 3.733 3.733 4.010 -0.277 RESID 26 (L): CA 57.584 57.584 58.313 -0.729 RESID 26 (L): CB 40.870 40.870 41.956 -1.086 RESID 26 (L): H 7.893 7.893 7.491 0.402 RESID 27 (E): N 117.202 117.202 117.738 -0.536 RESID 27 (E): HA 3.796 3.796 3.982 -0.186 RESID 27 (E): CA 58.982 58.982 59.392 -0.410 RESID 27 (E): CB 28.774 28.774 29.095 -0.321 RESID 27 (E): H 7.851 7.851 7.767 0.084 RESID 28 (E): N 119.243 119.243 118.964 0.279 RESID 28 (E): HA 4.127 4.127 4.080 0.047 RESID 28 (E): CA 57.217 57.217 58.801 -1.584 RESID 28 (E): CB 28.199 28.199 29.410 -1.211 RESID 28 (E): H 7.597 7.597 7.726 -0.129 RESID 29 (L): HA 3.875 3.875 4.097 -0.222 RESID 29 (L): CA 57.442 57.442 57.170 0.272 RESID 29 (L): CB 40.811 40.811 42.092 -1.281 RESID 30 (L): N 121.505 121.505 118.571 2.934 RESID 30 (L): HA 4.115 4.115 4.029 0.086 RESID 30 (L): CA 57.859 57.859 57.197 0.662 RESID 30 (L): CB 41.266 41.266 41.677 -0.411 RESID 30 (L): H 8.508 8.508 7.613 0.895 RESID 31 (R): N 120.484 120.484 117.565 2.919 RESID 31 (R): HA 4.049 4.049 4.134 -0.085 RESID 31 (R): CA 58.469 58.469 58.210 0.259 RESID 31 (R): CB 29.373 29.373 30.278 -0.905 RESID 31 (R): H 8.274 8.274 7.599 0.675 RESID 32 (R): N 114.502 114.502 117.022 -2.520 RESID 32 (R): HA 4.453 4.453 4.470 -0.017 RESID 32 (R): CA 53.662 53.662 56.049 -2.387 RESID 32 (R): CB 29.501 29.501 30.234 -0.733 RESID 32 (R): H 7.291 7.291 7.485 -0.194 RESID 33 (G): N 108.310 108.310 108.785 -0.475 RESID 33 (G): CA 45.591 45.591 45.397 0.194 RESID 33 (G): H 8.134 8.134 7.560 0.574 RESID 34 (L): N 117.715 117.715 119.878 -2.163 RESID 34 (L): HA 4.405 4.405 4.356 0.049 RESID 34 (L): CA 53.328 53.328 55.506 -2.178 RESID 34 (L): CB 41.530 41.530 42.688 -1.158 RESID 34 (L): H 8.121 8.121 7.639 0.482 RESID 35 (L): N 119.920 119.920 118.987 0.933 RESID 35 (L): HA 4.565 4.565 4.532 0.033 RESID 35 (L): CA 52.823 52.823 53.827 -1.004 RESID 35 (L): CB 46.726 46.726 44.418 2.308 RESID 35 (L): H 7.219 7.219 7.293 -0.074 RESID 36 (T): N 115.405 115.405 115.519 -0.114 RESID 36 (T): HA 4.743 4.743 4.761 -0.018 RESID 36 (T): CA 59.034 59.034 58.458 0.576 RESID 36 (T): CB 68.143 68.143 69.126 -0.983 RESID 36 (T): H 8.948 8.948 8.134 0.814 RESID 37 (P): HA 4.087 4.087 4.311 -0.224 RESID 37 (P): CA 65.107 65.107 65.121 -0.013 RESID 37 (P): CB 30.837 30.837 31.363 -0.526 RESID 38 (A): N 119.090 119.090 120.015 -0.925 RESID 38 (A): HA 4.100 4.100 4.174 -0.074 RESID 38 (A): CA 54.287 54.287 54.895 -0.608 RESID 38 (A): CB 17.689 17.689 18.385 -0.696 RESID 38 (A): H 7.975 7.975 8.347 -0.372 RESID 39 (E): N 120.475 120.475 118.994 1.481 RESID 39 (E): HA 3.785 3.785 3.996 -0.211 RESID 39 (E): CA 58.284 58.284 58.726 -0.442 RESID 39 (E): CB 29.256 29.256 29.297 -0.041 RESID 39 (E): H 7.592 7.592 7.563 0.029 RESID 40 (L): N 118.126 118.126 121.065 -2.939 RESID 40 (L): HA 3.827 3.827 3.903 -0.076 RESID 40 (L): CA 58.019 58.019 58.187 -0.168 RESID 40 (L): CB 40.944 40.944 42.158 -1.214 RESID 40 (L): H 7.878 7.878 7.832 0.046 RESID 41 (Q): N 116.956 116.956 117.443 -0.487 RESID 41 (Q): HA 3.711 3.711 3.925 -0.214 RESID 41 (Q): CA 57.560 57.560 58.734 -1.174 RESID 41 (Q): CB 27.534 27.534 28.360 -0.826 RESID 41 (Q): H 7.957 7.957 8.145 -0.188 RESID 42 (E): N 117.014 117.014 119.265 -2.251 RESID 42 (E): HA 4.035 4.035 4.131 -0.096 RESID 42 (E): CA 58.865 58.865 59.140 -0.275 RESID 42 (E): CB 29.099 29.099 29.916 -0.817 RESID 42 (E): H 7.676 7.676 7.651 0.025 RESID 43 (V): N 116.546 116.546 119.526 -2.980 RESID 43 (V): HA 3.668 3.668 3.952 -0.284 RESID 43 (V): CA 65.594 65.594 64.345 1.249 RESID 43 (V): CB 30.619 30.619 31.642 -1.023 RESID 43 (V): H 7.566 7.566 7.511 0.055 RESID 44 (L): N 118.168 118.168 118.323 -0.155 RESID 44 (L): HA 3.945 3.945 4.283 -0.338 RESID 44 (L): CA 56.364 56.364 56.406 -0.042 RESID 44 (L): CB 40.548 40.548 42.168 -1.620 RESID 44 (L): H 8.199 8.199 8.243 -0.044 RESID 45 (D): N 116.834 116.834 118.048 -1.214 RESID 45 (D): HA 4.478 4.478 4.591 -0.113 RESID 45 (D): CA 54.734 54.734 57.002 -2.268 RESID 45 (D): CB 40.556 40.556 41.758 -1.202 RESID 45 (D): H 7.776 7.776 7.375 0.401 RESID 46 (L): N 121.360 121.360 117.403 3.957 RESID 46 (L): HA 4.442 4.442 4.349 0.092 RESID 46 (L): CA 54.059 54.059 55.108 -1.049 RESID 46 (L): CB 41.147 41.147 42.267 -1.119 RESID 46 (L): H 7.548 7.548 7.285 0.263 RESID 47 (K): N 116.693 116.693 120.283 -3.590 RESID 47 (K): HA 4.177 4.177 4.486 -0.309 RESID 47 (K): CA 57.459 57.459 56.028 1.431 RESID 47 (K): CB 32.785 32.785 32.596 0.189 RESID 47 (K): H 8.586 8.586 8.590 -0.004 RESID 48 (T): N 107.567 107.567 113.638 -6.071 RESID 48 (T): HA 5.013 5.013 4.743 0.270 RESID 48 (T): CA 57.421 57.421 58.799 -1.378 RESID 48 (T): CB 69.457 69.457 68.544 0.913 RESID 48 (T): H 7.459 7.459 7.562 -0.103 RESID 49 (P): HA 4.336 4.336 4.161 0.175 RESID 49 (P): CA 64.167 64.167 65.401 -1.234 RESID 49 (P): CB 31.248 31.248 31.861 -0.613 RESID 50 (E): N 117.217 117.217 116.533 0.684 RESID 50 (E): HA 3.818 3.818 3.981 -0.163 RESID 50 (E): CA 60.106 60.106 59.849 0.257 RESID 50 (E): CB 28.104 28.104 29.008 -0.904 RESID 50 (E): H 9.036 9.036 8.850 0.186 RESID 51 (E): N 117.482 117.482 119.623 -2.141 RESID 51 (E): HA 3.911 3.911 4.073 -0.162 RESID 51 (E): CA 58.607 58.607 59.028 -0.421 RESID 51 (E): CB 30.604 30.604 29.413 1.190 RESID 51 (E): H 7.561 7.561 7.793 -0.232 RESID 52 (Q): N 118.967 118.967 119.197 -0.230 RESID 52 (Q): HA 3.789 3.789 3.981 -0.192 RESID 52 (Q): CA 58.970 58.970 59.238 -0.268 RESID 52 (Q): CB 27.522 27.522 28.635 -1.113 RESID 52 (Q): H 8.125 8.125 8.131 -0.006 RESID 53 (A): N 119.946 119.946 121.054 -1.108 RESID 53 (A): HA 3.747 3.747 3.997 -0.250 RESID 53 (A): CA 54.759 54.759 55.093 -0.334 RESID 53 (A): CB 18.354 18.354 18.261 0.093 RESID 53 (A): H 8.698 8.698 7.723 0.975 RESID 54 (K): N 115.558 115.558 118.128 -2.570 RESID 54 (K): HA 3.692 3.692 3.958 -0.266 RESID 54 (K): CA 59.136 59.136 59.243 -0.107 RESID 54 (K): CB 31.793 31.793 32.318 -0.525 RESID 54 (K): H 7.647 7.647 7.565 0.082 RESID 55 (K): N 119.514 119.514 119.398 0.116 RESID 55 (K): HA 3.852 3.852 3.863 -0.011 RESID 55 (K): CA 56.369 56.369 58.857 -2.488 RESID 55 (K): CB 30.101 30.101 32.234 -2.133 RESID 55 (K): H 7.593 7.593 7.847 -0.254 RESID 56 (L): N 118.162 118.162 121.121 -2.959 RESID 56 (L): HA 3.835 3.835 4.134 -0.299 RESID 56 (L): CA 57.881 57.881 58.355 -0.474 RESID 56 (L): CB 41.062 41.062 42.121 -1.059 RESID 56 (L): H 8.035 8.035 7.562 0.473 RESID 57 (I): N 116.360 116.360 118.081 -1.721 RESID 57 (I): HA 3.532 3.532 3.574 -0.042 RESID 57 (I): CA 62.607 62.607 65.261 -2.654 RESID 57 (I): CB 35.192 35.192 37.476 -2.284 RESID 57 (I): H 7.769 7.769 7.652 0.117 RESID 58 (D): N 121.683 121.683 119.148 2.535 RESID 58 (D): HA 4.236 4.236 4.392 -0.156 RESID 58 (D): CA 57.080 57.080 56.878 0.202 RESID 58 (D): CB 39.997 39.997 40.528 -0.531 RESID 58 (D): H 7.859 7.859 7.863 -0.004 RESID 59 (F): N 115.587 115.587 117.091 -1.504 RESID 59 (F): HA 4.450 4.450 4.486 -0.036 RESID 59 (F): CA 57.353 57.353 59.734 -2.381 RESID 59 (F): CB 36.750 36.750 40.177 -3.427 RESID 59 (F): H 7.968 7.968 7.573 0.395 RESID 60 (I): N 117.997 117.997 115.328 2.669 RESID 60 (I): HA 3.784 3.784 4.199 -0.415 RESID 60 (I): CA 63.825 63.825 63.409 0.416 RESID 60 (I): CB 37.937 37.937 37.959 -0.022 RESID 60 (I): H 7.787 7.787 8.006 -0.219 RESID 61 (L): HA 4.133 4.133 4.123 0.010 RESID 61 (L): CA 55.461 55.461 56.455 -0.994 RESID 61 (L): CB 39.989 39.989 41.993 -2.004 N HA C CA CB H RESID 3 (P): ----- -0.083 ----- 0.449 -1.201 ----- RESID 4 (E): -1.504 -0.178 ----- 0.324 -1.231 0.323 RESID 5 (Q): 1.603 -0.604 ----- 0.207 -1.004 -0.695 RESID 6 (R): 0.998 -0.106 ----- 0.724 -1.013 0.470 RESID 7 (E): -1.007 -0.070 ----- -0.451 -1.070 0.273 RESID 8 (F): 2.455 -0.075 ----- -0.988 -0.609 0.008 RESID 9 (L): -2.958 -0.496 ----- -1.187 -0.995 0.001 RESID 10 (P): ----- -0.206 ----- 0.759 -0.638 ----- RESID 11 (E): -1.010 -0.244 ----- -0.714 -1.506 -0.427 RESID 12 (I): 2.448 -0.756 ----- 1.337 -0.670 0.019 RESID 13 (L): -3.313 -0.173 ----- -1.126 -1.106 -0.265 RESID 14 (A): -1.048 -0.064 ----- -0.934 -0.913 0.184 RESID 15 (E): -0.149 -0.078 ----- -0.834 -1.230 -0.658 RESID 16 (I): -2.009 -0.443 ----- 0.887 -1.128 -0.014 RESID 17 (I): -3.374 -0.140 ----- -1.386 -0.506 0.707 RESID 18 (A): -1.152 -0.151 ----- 0.350 -0.619 0.182 RESID 19 (N): -4.729 0.166 ----- 0.724 1.103 -0.495 RESID 20 (L): -1.360 0.081 ----- -1.164 -0.652 0.790 RESID 21 (D): -5.105 0.056 ----- -2.505 -0.924 -0.458 RESID 22 (P): ----- -0.292 ----- -0.382 -0.364 ----- RESID 23 (T): -1.602 -0.323 ----- 0.341 -0.994 -0.077 RESID 24 (K): -0.077 -0.052 ----- -1.151 -1.265 -0.384 RESID 25 (I): 2.906 -0.420 ----- 0.173 -0.721 -0.198 RESID 26 (L): -3.432 -0.277 ----- -0.729 -1.086 0.402 RESID 27 (E): -0.536 -0.186 ----- -0.410 -0.321 0.084 RESID 28 (E): 0.279 0.047 ----- -1.584 -1.211 -0.129 RESID 29 (L): ----- -0.222 ----- 0.272 -1.281 ----- RESID 30 (L): 2.934 0.086 ----- 0.662 -0.411 0.895 RESID 31 (R): 2.919 -0.085 ----- 0.259 -0.905 0.675 RESID 32 (R): -2.520 -0.017 ----- -2.387 -0.733 -0.194 RESID 33 (G): -0.475 ----- ----- 0.194 ----- 0.574 RESID 34 (L): -2.163 0.049 ----- -2.178 -1.158 0.482 RESID 35 (L): 0.933 0.033 ----- -1.004 2.308 -0.074 RESID 36 (T): -0.114 -0.018 ----- 0.576 -0.983 0.814 RESID 37 (P): ----- -0.224 ----- -0.013 -0.526 ----- RESID 38 (A): -0.925 -0.074 ----- -0.608 -0.696 -0.372 RESID 39 (E): 1.481 -0.211 ----- -0.442 -0.041 0.029 RESID 40 (L): -2.939 -0.076 ----- -0.168 -1.214 0.046 RESID 41 (Q): -0.487 -0.214 ----- -1.174 -0.826 -0.188 RESID 42 (E): -2.251 -0.096 ----- -0.275 -0.817 0.025 RESID 43 (V): -2.980 -0.284 ----- 1.249 -1.023 0.055 RESID 44 (L): -0.155 -0.338 ----- -0.042 -1.620 -0.044 RESID 45 (D): -1.214 -0.113 ----- -2.268 -1.202 0.401 RESID 46 (L): 3.957 0.092 ----- -1.049 -1.119 0.263 RESID 47 (K): -3.590 -0.309 ----- 1.431 0.189 -0.004 RESID 48 (T): -6.071 0.270 ----- -1.378 0.913 -0.103 RESID 49 (P): ----- 0.175 ----- -1.234 -0.613 ----- RESID 50 (E): 0.684 -0.163 ----- 0.257 -0.904 0.186 RESID 51 (E): -2.141 -0.162 ----- -0.421 1.190 -0.232 RESID 52 (Q): -0.230 -0.192 ----- -0.268 -1.113 -0.006 RESID 53 (A): -1.108 -0.250 ----- -0.334 0.093 0.975 RESID 54 (K): -2.570 -0.266 ----- -0.107 -0.525 0.082 RESID 55 (K): 0.116 -0.011 ----- -2.488 -2.133 -0.254 RESID 56 (L): -2.959 -0.299 ----- -0.474 -1.059 0.473 RESID 57 (I): -1.721 -0.042 ----- -2.654 -2.284 0.117 RESID 58 (D): 2.535 -0.156 ----- 0.202 -0.531 -0.004 RESID 59 (F): -1.504 -0.036 ----- -2.381 -3.427 0.395 RESID 60 (I): 2.669 -0.415 ----- 0.416 -0.022 -0.219 RESID 61 (L): ----- 0.010 ----- -0.994 -2.004 ----- DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 53 Average Difference: 0.803 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 61 Average Difference: 0.130 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 60 Average Difference: 0.465 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 59 Average Difference: 0.823 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 53 Average Difference: -0.106 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 113.869 2.475 RESID 2 (T): HA 4.607 4.607 4.831 -0.224 RESID 2 (T): CA 59.469 59.469 58.717 0.752 RESID 2 (T): CB 67.629 67.629 71.090 -3.461 RESID 2 (T): H 8.950 8.950 7.963 0.987 RESID 3 (P): HA 4.175 4.175 4.277 -0.102 RESID 3 (P): CA 65.183 65.183 64.945 0.238 RESID 3 (P): CB 30.966 30.966 32.067 -1.101 RESID 4 (E): N 116.437 116.437 116.705 -0.268 RESID 4 (E): HA 4.016 4.016 4.235 -0.219 RESID 4 (E): CA 59.826 59.826 59.667 0.159 RESID 4 (E): CB 28.264 28.264 29.165 -0.901 RESID 4 (E): H 8.943 8.943 8.786 0.157 RESID 5 (Q): N 120.183 120.183 118.264 1.919 RESID 5 (Q): HA 3.744 3.744 4.408 -0.664 RESID 5 (Q): CA 59.099 59.099 58.568 0.531 RESID 5 (Q): CB 27.841 27.841 29.185 -1.344 RESID 5 (Q): H 7.708 7.708 7.773 -0.065 RESID 6 (R): N 119.108 119.108 116.925 2.183 RESID 6 (R): HA 4.090 4.090 4.185 -0.095 RESID 6 (R): CA 58.959 58.959 58.173 0.786 RESID 6 (R): CB 29.179 29.179 30.253 -1.074 RESID 6 (R): H 8.391 8.391 7.607 0.784 RESID 7 (E): N 116.726 116.726 117.565 -0.839 RESID 7 (E): HA 4.095 4.095 4.290 -0.195 RESID 7 (E): CA 57.354 57.354 58.032 -0.678 RESID 7 (E): CB 29.141 29.141 30.433 -1.292 RESID 7 (E): H 8.000 8.000 7.480 0.520 RESID 8 (F): N 119.217 119.217 116.901 2.316 RESID 8 (F): HA 4.660 4.660 4.846 -0.186 RESID 8 (F): CA 58.055 58.055 59.631 -1.576 RESID 8 (F): CB 40.736 40.736 39.779 0.957 RESID 8 (F): H 7.706 7.706 7.886 -0.180 RESID 9 (L): N 119.532 119.532 122.183 -2.651 RESID 9 (L): HA 3.992 3.992 4.210 -0.218 RESID 9 (L): CA 58.626 58.626 59.756 -1.130 RESID 9 (L): CB 39.294 39.294 40.148 -0.855 RESID 9 (L): H 7.840 7.840 7.582 0.258 RESID 10 (P): HA 4.105 4.105 4.272 -0.167 RESID 10 (P): CA 65.682 65.682 65.173 0.509 RESID 10 (P): CB 30.489 30.489 31.114 -0.625 RESID 11 (E): N 116.603 116.603 116.915 -0.312 RESID 11 (E): HA 3.979 3.979 4.211 -0.232 RESID 11 (E): CA 58.338 58.338 58.745 -0.407 RESID 11 (E): CB 28.364 28.364 29.853 -1.489 RESID 11 (E): H 8.019 8.019 8.540 -0.521 RESID 12 (I): N 120.060 120.060 118.280 1.780 RESID 12 (I): HA 3.322 3.322 4.054 -0.732 RESID 12 (I): CA 64.525 64.525 63.280 1.245 RESID 12 (I): CB 37.118 37.118 37.711 -0.593 RESID 12 (I): H 7.398 7.398 7.379 0.019 RESID 13 (L): N 117.822 117.822 121.380 -3.558 RESID 13 (L): HA 3.701 3.701 3.858 -0.157 RESID 13 (L): CA 57.359 57.359 58.040 -0.681 RESID 13 (L): CB 40.532 40.532 41.560 -1.028 RESID 13 (L): H 7.492 7.492 7.841 -0.349 RESID 14 (A): N 118.447 118.447 120.036 -1.589 RESID 14 (A): HA 3.951 3.951 3.966 -0.016 RESID 14 (A): CA 54.165 54.165 54.989 -0.824 RESID 14 (A): CB 17.236 17.236 18.179 -0.943 RESID 14 (A): H 8.038 8.038 7.612 0.426 RESID 15 (E): N 117.320 117.320 116.432 0.888 RESID 15 (E): HA 4.092 4.092 4.164 -0.072 RESID 15 (E): CA 57.492 57.492 58.106 -0.614 RESID 15 (E): CB 28.447 28.447 29.780 -1.333 RESID 15 (E): H 7.085 7.085 7.883 -0.798 RESID 16 (I): N 116.223 116.223 118.508 -2.285 RESID 16 (I): HA 3.608 3.608 4.045 -0.437 RESID 16 (I): CA 64.020 64.020 62.453 1.567 RESID 16 (I): CB 37.722 37.722 39.028 -1.306 RESID 16 (I): H 7.331 7.331 7.280 0.051 RESID 17 (I): N 116.602 116.602 119.849 -3.247 RESID 17 (I): HA 3.648 3.648 3.824 -0.176 RESID 17 (I): CA 63.279 63.279 64.651 -1.372 RESID 17 (I): CB 37.459 37.459 37.978 -0.519 RESID 17 (I): H 8.214 8.214 7.498 0.716 RESID 18 (A): N 119.329 119.329 120.575 -1.246 RESID 18 (A): HA 4.180 4.180 4.329 -0.149 RESID 18 (A): CA 53.736 53.736 53.412 0.324 RESID 18 (A): CB 18.574 18.574 19.204 -0.631 RESID 18 (A): H 8.056 8.056 7.820 0.236 RESID 19 (N): N 110.910 110.910 115.474 -4.564 RESID 19 (N): HA 5.022 5.022 4.848 0.174 RESID 19 (N): CA 53.590 53.590 52.895 0.695 RESID 19 (N): CB 41.094 41.094 40.161 0.933 RESID 19 (N): H 7.295 7.295 7.776 -0.481 RESID 20 (L): N 119.881 119.881 121.008 -1.127 RESID 20 (L): HA 4.723 4.723 4.652 0.071 RESID 20 (L): CA 53.487 53.487 54.647 -1.160 RESID 20 (L): CB 43.809 43.809 44.910 -1.101 RESID 20 (L): H 8.134 8.134 7.314 0.820 RESID 21 (D): N 119.289 119.289 123.983 -4.694 RESID 21 (D): HA 5.115 5.115 5.064 0.051 RESID 21 (D): CA 49.573 49.573 51.964 -2.391 RESID 21 (D): CB 41.252 41.252 42.270 -1.018 RESID 21 (D): H 8.081 8.081 8.489 -0.408 RESID 22 (P): HA 3.936 3.936 4.228 -0.292 RESID 22 (P): CA 64.351 64.351 64.895 -0.544 RESID 22 (P): CB 31.527 31.527 31.826 -0.299 RESID 23 (T): N 109.956 109.956 111.019 -1.063 RESID 23 (T): HA 3.770 3.770 4.137 -0.367 RESID 23 (T): CA 65.649 65.649 65.865 -0.216 RESID 23 (T): CB 67.525 67.525 68.472 -0.947 RESID 23 (T): H 8.130 8.130 8.104 0.026 RESID 24 (K): N 121.423 121.423 122.317 -0.894 RESID 24 (K): HA 4.164 4.164 4.195 -0.031 RESID 24 (K): CA 57.783 57.783 58.902 -1.119 RESID 24 (K): CB 31.429 31.429 32.526 -1.097 RESID 24 (K): H 7.410 7.410 7.796 -0.386 RESID 25 (I): N 118.727 118.727 115.576 3.151 RESID 25 (I): HA 3.448 3.448 3.902 -0.454 RESID 25 (I): CA 63.939 63.939 63.669 0.270 RESID 25 (I): CB 37.148 37.148 37.884 -0.736 RESID 25 (I): H 7.255 7.255 7.428 -0.173 RESID 26 (L): N 117.967 117.967 121.588 -3.621 RESID 26 (L): HA 3.733 3.733 3.943 -0.210 RESID 26 (L): CA 57.584 57.584 58.417 -0.833 RESID 26 (L): CB 40.870 40.870 41.861 -0.991 RESID 26 (L): H 7.893 7.893 7.573 0.320 RESID 27 (E): N 117.202 117.202 118.596 -1.394 RESID 27 (E): HA 3.796 3.796 3.906 -0.110 RESID 27 (E): CA 58.982 58.982 59.748 -0.766 RESID 27 (E): CB 28.774 28.774 29.317 -0.543 RESID 27 (E): H 7.851 7.851 7.715 0.136 RESID 28 (E): N 119.243 119.243 118.835 0.408 RESID 28 (E): HA 4.127 4.127 4.133 -0.006 RESID 28 (E): CA 57.217 57.217 58.854 -1.637 RESID 28 (E): CB 28.199 28.199 29.312 -1.113 RESID 28 (E): H 7.597 7.597 7.904 -0.307 RESID 29 (L): HA 3.875 3.875 4.086 -0.211 RESID 29 (L): CA 57.442 57.442 57.710 -0.268 RESID 29 (L): CB 40.811 40.811 42.110 -1.299 RESID 30 (L): N 121.505 121.505 118.917 2.588 RESID 30 (L): HA 4.115 4.115 4.023 0.092 RESID 30 (L): CA 57.859 57.859 57.372 0.487 RESID 30 (L): CB 41.266 41.266 41.609 -0.343 RESID 30 (L): H 8.508 8.508 7.680 0.828 RESID 31 (R): N 120.484 120.484 118.276 2.208 RESID 31 (R): HA 4.049 4.049 4.070 -0.021 RESID 31 (R): CA 58.469 58.469 58.706 -0.237 RESID 31 (R): CB 29.373 29.373 30.085 -0.712 RESID 31 (R): H 8.274 8.274 7.576 0.698 RESID 32 (R): N 114.502 114.502 117.174 -2.672 RESID 32 (R): HA 4.453 4.453 4.393 0.060 RESID 32 (R): CA 53.662 53.662 56.063 -2.401 RESID 32 (R): CB 29.501 29.501 30.716 -1.215 RESID 32 (R): H 7.291 7.291 7.796 -0.505 RESID 33 (G): N 108.310 108.310 107.582 0.728 RESID 33 (G): CA 45.591 45.591 45.410 0.181 RESID 33 (G): H 8.134 8.134 7.723 0.411 RESID 34 (L): N 117.715 117.715 119.248 -1.533 RESID 34 (L): HA 4.405 4.405 4.477 -0.072 RESID 34 (L): CA 53.328 53.328 54.895 -1.567 RESID 34 (L): CB 41.530 41.530 43.074 -1.544 RESID 34 (L): H 8.121 8.121 7.845 0.276 RESID 35 (L): N 119.920 119.920 120.025 -0.105 RESID 35 (L): HA 4.565 4.565 4.496 0.069 RESID 35 (L): CA 52.823 52.823 53.873 -1.050 RESID 35 (L): CB 46.726 46.726 44.093 2.633 RESID 35 (L): H 7.219 7.219 7.586 -0.367 RESID 36 (T): N 115.405 115.405 115.125 0.280 RESID 36 (T): HA 4.743 4.743 4.796 -0.053 RESID 36 (T): CA 59.034 59.034 58.354 0.680 RESID 36 (T): CB 68.143 68.143 69.130 -0.987 RESID 36 (T): H 8.948 8.948 8.214 0.734 RESID 37 (P): HA 4.087 4.087 4.346 -0.259 RESID 37 (P): CA 65.107 65.107 65.019 0.088 RESID 37 (P): CB 30.837 30.837 31.591 -0.754 RESID 38 (A): N 119.090 119.090 120.690 -1.600 RESID 38 (A): HA 4.100 4.100 4.177 -0.077 RESID 38 (A): CA 54.287 54.287 54.907 -0.620 RESID 38 (A): CB 17.689 17.689 18.389 -0.700 RESID 38 (A): H 7.975 7.975 8.307 -0.332 RESID 39 (E): N 120.475 120.475 118.913 1.562 RESID 39 (E): HA 3.785 3.785 3.993 -0.208 RESID 39 (E): CA 58.284 58.284 58.501 -0.217 RESID 39 (E): CB 29.256 29.256 29.291 -0.035 RESID 39 (E): H 7.592 7.592 7.564 0.028 RESID 40 (L): N 118.126 118.126 121.327 -3.201 RESID 40 (L): HA 3.827 3.827 3.931 -0.104 RESID 40 (L): CA 58.019 58.019 58.164 -0.145 RESID 40 (L): CB 40.944 40.944 42.111 -1.167 RESID 40 (L): H 7.878 7.878 8.016 -0.138 RESID 41 (Q): N 116.956 116.956 116.677 0.279 RESID 41 (Q): HA 3.711 3.711 3.956 -0.245 RESID 41 (Q): CA 57.560 57.560 58.828 -1.268 RESID 41 (Q): CB 27.534 27.534 28.137 -0.603 RESID 41 (Q): H 7.957 7.957 8.111 -0.154 RESID 42 (E): N 117.014 117.014 120.306 -3.292 RESID 42 (E): HA 4.035 4.035 4.170 -0.135 RESID 42 (E): CA 58.865 58.865 59.128 -0.263 RESID 42 (E): CB 29.099 29.099 29.777 -0.678 RESID 42 (E): H 7.676 7.676 7.596 0.080 RESID 43 (V): N 116.546 116.546 119.396 -2.850 RESID 43 (V): HA 3.668 3.668 3.878 -0.210 RESID 43 (V): CA 65.594 65.594 65.084 0.510 RESID 43 (V): CB 30.619 30.619 31.991 -1.372 RESID 43 (V): H 7.566 7.566 7.521 0.045 RESID 44 (L): N 118.168 118.168 118.307 -0.139 RESID 44 (L): HA 3.945 3.945 4.250 -0.305 RESID 44 (L): CA 56.364 56.364 56.624 -0.260 RESID 44 (L): CB 40.548 40.548 42.286 -1.738 RESID 44 (L): H 8.199 8.199 8.222 -0.023 RESID 45 (D): N 116.834 116.834 119.394 -2.560 RESID 45 (D): HA 4.478 4.478 4.482 -0.004 RESID 45 (D): CA 54.734 54.734 56.505 -1.771 RESID 45 (D): CB 40.556 40.556 41.568 -1.012 RESID 45 (D): H 7.776 7.776 7.491 0.285 RESID 46 (L): N 121.360 121.360 118.692 2.668 RESID 46 (L): HA 4.442 4.442 4.140 0.302 RESID 46 (L): CA 54.059 54.059 56.005 -1.946 RESID 46 (L): CB 41.147 41.147 42.458 -1.311 RESID 46 (L): H 7.548 7.548 7.510 0.038 RESID 47 (K): N 116.693 116.693 119.276 -2.583 RESID 47 (K): HA 4.177 4.177 4.437 -0.260 RESID 47 (K): CA 57.459 57.459 56.455 1.004 RESID 47 (K): CB 32.785 32.785 33.370 -0.585 RESID 47 (K): H 8.586 8.586 8.447 0.139 RESID 48 (T): N 107.567 107.567 113.967 -6.400 RESID 48 (T): HA 5.013 5.013 4.736 0.277 RESID 48 (T): CA 57.421 57.421 58.115 -0.694 RESID 48 (T): CB 69.457 69.457 69.877 -0.420 RESID 48 (T): H 7.459 7.459 7.662 -0.203 RESID 49 (P): HA 4.336 4.336 4.332 0.004 RESID 49 (P): CA 64.167 64.167 64.801 -0.634 RESID 49 (P): CB 31.248 31.248 31.972 -0.724 RESID 50 (E): N 117.217 117.217 118.618 -1.401 RESID 50 (E): HA 3.818 3.818 3.958 -0.140 RESID 50 (E): CA 60.106 60.106 60.191 -0.085 RESID 50 (E): CB 28.104 28.104 29.244 -1.140 RESID 50 (E): H 9.036 9.036 8.866 0.170 RESID 51 (E): N 117.482 117.482 118.368 -0.886 RESID 51 (E): HA 3.911 3.911 4.064 -0.153 RESID 51 (E): CA 58.607 58.607 58.635 -0.028 RESID 51 (E): CB 30.604 30.604 28.940 1.664 RESID 51 (E): H 7.561 7.561 8.026 -0.465 RESID 52 (Q): N 118.967 118.967 120.044 -1.077 RESID 52 (Q): HA 3.789 3.789 3.968 -0.179 RESID 52 (Q): CA 58.970 58.970 59.212 -0.242 RESID 52 (Q): CB 27.522 27.522 28.516 -0.994 RESID 52 (Q): H 8.125 8.125 7.683 0.442 RESID 53 (A): N 119.946 119.946 121.299 -1.353 RESID 53 (A): HA 3.747 3.747 3.983 -0.236 RESID 53 (A): CA 54.759 54.759 55.140 -0.381 RESID 53 (A): CB 18.354 18.354 18.315 0.039 RESID 53 (A): H 8.698 8.698 7.720 0.978 RESID 54 (K): N 115.558 115.558 118.351 -2.793 RESID 54 (K): HA 3.692 3.692 3.936 -0.244 RESID 54 (K): CA 59.136 59.136 59.308 -0.172 RESID 54 (K): CB 31.793 31.793 32.406 -0.613 RESID 54 (K): H 7.647 7.647 7.621 0.026 RESID 55 (K): N 119.514 119.514 119.605 -0.091 RESID 55 (K): HA 3.852 3.852 3.823 0.029 RESID 55 (K): CA 56.369 56.369 58.773 -2.404 RESID 55 (K): CB 30.101 30.101 32.120 -2.019 RESID 55 (K): H 7.593 7.593 7.891 -0.298 RESID 56 (L): N 118.162 118.162 121.272 -3.110 RESID 56 (L): HA 3.835 3.835 4.201 -0.366 RESID 56 (L): CA 57.881 57.881 58.524 -0.643 RESID 56 (L): CB 41.062 41.062 42.192 -1.130 RESID 56 (L): H 8.035 8.035 7.532 0.503 RESID 57 (I): N 116.360 116.360 118.083 -1.723 RESID 57 (I): HA 3.532 3.532 3.578 -0.046 RESID 57 (I): CA 62.607 62.607 65.404 -2.797 RESID 57 (I): CB 35.192 35.192 37.455 -2.263 RESID 57 (I): H 7.769 7.769 8.090 -0.321 RESID 58 (D): N 121.683 121.683 120.235 1.448 RESID 58 (D): HA 4.236 4.236 4.372 -0.136 RESID 58 (D): CA 57.080 57.080 57.204 -0.124 RESID 58 (D): CB 39.997 39.997 40.772 -0.775 RESID 58 (D): H 7.859 7.859 7.586 0.273 RESID 59 (F): N 115.587 115.587 116.604 -1.017 RESID 59 (F): HA 4.450 4.450 4.388 0.062 RESID 59 (F): CA 57.353 57.353 60.203 -2.850 RESID 59 (F): CB 36.750 36.750 39.437 -2.687 RESID 59 (F): H 7.968 7.968 7.432 0.536 RESID 60 (I): N 117.997 117.997 116.279 1.718 RESID 60 (I): HA 3.784 3.784 4.048 -0.264 RESID 60 (I): CA 63.825 63.825 64.053 -0.228 RESID 60 (I): CB 37.937 37.937 37.913 0.024 RESID 60 (I): H 7.787 7.787 8.044 -0.257 RESID 61 (L): HA 4.133 4.133 4.264 -0.131 RESID 61 (L): CA 55.461 55.461 55.843 -0.382 RESID 61 (L): CB 39.989 39.989 42.185 -2.196 N HA C CA CB H RESID 3 (P): ----- -0.102 ----- 0.238 -1.101 ----- RESID 4 (E): -0.268 -0.219 ----- 0.159 -0.901 0.157 RESID 5 (Q): 1.919 -0.664 ----- 0.531 -1.344 -0.065 RESID 6 (R): 2.183 -0.095 ----- 0.786 -1.074 0.784 RESID 7 (E): -0.839 -0.195 ----- -0.678 -1.292 0.520 RESID 8 (F): 2.316 -0.186 ----- -1.576 0.957 -0.180 RESID 9 (L): -2.651 -0.218 ----- -1.130 -0.855 0.258 RESID 10 (P): ----- -0.167 ----- 0.509 -0.625 ----- RESID 11 (E): -0.312 -0.232 ----- -0.407 -1.489 -0.521 RESID 12 (I): 1.780 -0.732 ----- 1.245 -0.593 0.019 RESID 13 (L): -3.558 -0.157 ----- -0.681 -1.028 -0.349 RESID 14 (A): -1.589 -0.016 ----- -0.824 -0.943 0.426 RESID 15 (E): 0.888 -0.072 ----- -0.614 -1.333 -0.798 RESID 16 (I): -2.285 -0.437 ----- 1.567 -1.306 0.051 RESID 17 (I): -3.247 -0.176 ----- -1.372 -0.519 0.716 RESID 18 (A): -1.246 -0.149 ----- 0.324 -0.631 0.236 RESID 19 (N): -4.564 0.174 ----- 0.695 0.933 -0.481 RESID 20 (L): -1.127 0.071 ----- -1.160 -1.101 0.820 RESID 21 (D): -4.694 0.051 ----- -2.391 -1.018 -0.408 RESID 22 (P): ----- -0.292 ----- -0.544 -0.299 ----- RESID 23 (T): -1.063 -0.367 ----- -0.216 -0.947 0.026 RESID 24 (K): -0.894 -0.031 ----- -1.119 -1.097 -0.386 RESID 25 (I): 3.151 -0.454 ----- 0.270 -0.736 -0.173 RESID 26 (L): -3.621 -0.210 ----- -0.833 -0.991 0.320 RESID 27 (E): -1.394 -0.110 ----- -0.766 -0.543 0.136 RESID 28 (E): 0.408 -0.006 ----- -1.637 -1.113 -0.307 RESID 29 (L): ----- -0.211 ----- -0.268 -1.299 ----- RESID 30 (L): 2.588 0.092 ----- 0.487 -0.343 0.828 RESID 31 (R): 2.208 -0.021 ----- -0.237 -0.712 0.698 RESID 32 (R): -2.672 0.060 ----- -2.401 -1.215 -0.505 RESID 33 (G): 0.728 ----- ----- 0.181 ----- 0.411 RESID 34 (L): -1.533 -0.072 ----- -1.567 -1.544 0.276 RESID 35 (L): -0.105 0.069 ----- -1.050 2.633 -0.367 RESID 36 (T): 0.280 -0.053 ----- 0.680 -0.987 0.734 RESID 37 (P): ----- -0.259 ----- 0.088 -0.754 ----- RESID 38 (A): -1.600 -0.077 ----- -0.620 -0.700 -0.332 RESID 39 (E): 1.562 -0.208 ----- -0.217 -0.035 0.028 RESID 40 (L): -3.201 -0.104 ----- -0.145 -1.167 -0.138 RESID 41 (Q): 0.279 -0.245 ----- -1.268 -0.603 -0.154 RESID 42 (E): -3.292 -0.135 ----- -0.263 -0.678 0.080 RESID 43 (V): -2.850 -0.210 ----- 0.510 -1.372 0.045 RESID 44 (L): -0.139 -0.305 ----- -0.260 -1.738 -0.023 RESID 45 (D): -2.560 -0.004 ----- -1.771 -1.012 0.285 RESID 46 (L): 2.668 0.302 ----- -1.946 -1.311 0.038 RESID 47 (K): -2.583 -0.260 ----- 1.004 -0.585 0.139 RESID 48 (T): -6.400 0.277 ----- -0.694 -0.420 -0.203 RESID 49 (P): ----- 0.004 ----- -0.634 -0.724 ----- RESID 50 (E): -1.401 -0.140 ----- -0.085 -1.140 0.170 RESID 51 (E): -0.886 -0.153 ----- -0.028 1.664 -0.465 RESID 52 (Q): -1.077 -0.179 ----- -0.242 -0.994 0.442 RESID 53 (A): -1.353 -0.236 ----- -0.381 0.039 0.978 RESID 54 (K): -2.793 -0.244 ----- -0.172 -0.613 0.026 RESID 55 (K): -0.091 0.029 ----- -2.404 -2.019 -0.298 RESID 56 (L): -3.110 -0.366 ----- -0.643 -1.130 0.503 RESID 57 (I): -1.723 -0.046 ----- -2.797 -2.263 -0.321 RESID 58 (D): 1.448 -0.136 ----- -0.124 -0.775 0.273 RESID 59 (F): -1.017 0.062 ----- -2.850 -2.687 0.536 RESID 60 (I): 1.718 -0.264 ----- -0.228 0.024 -0.257 RESID 61 (L): ----- -0.131 ----- -0.382 -2.196 ----- DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 53 Average Difference: 0.852 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 61 Average Difference: 0.123 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 60 Average Difference: 0.493 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 59 Average Difference: 0.866 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 53 Average Difference: -0.098 +/- 0.431 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 116.086 0.258 RESID 2 (T): HA 4.607 4.607 4.815 -0.208 RESID 2 (T): CA 59.469 59.469 60.305 -0.836 RESID 2 (T): CB 67.629 67.629 69.492 -1.863 RESID 2 (T): H 8.950 8.950 8.351 0.599 RESID 3 (P): HA 4.175 4.175 4.331 -0.156 RESID 3 (P): CA 65.183 65.183 64.870 0.313 RESID 3 (P): CB 30.966 30.966 31.974 -1.008 RESID 4 (E): N 116.437 116.437 117.294 -0.857 RESID 4 (E): HA 4.016 4.016 4.157 -0.141 RESID 4 (E): CA 59.826 59.826 59.544 0.282 RESID 4 (E): CB 28.264 28.264 29.195 -0.931 RESID 4 (E): H 8.943 8.943 8.695 0.248 RESID 5 (Q): N 120.183 120.183 117.538 2.645 RESID 5 (Q): HA 3.744 3.744 4.209 -0.465 RESID 5 (Q): CA 59.099 59.099 58.734 0.365 RESID 5 (Q): CB 27.841 27.841 28.753 -0.912 RESID 5 (Q): H 7.708 7.708 8.327 -0.619 RESID 6 (R): N 119.108 119.108 118.188 0.920 RESID 6 (R): HA 4.090 4.090 4.197 -0.107 RESID 6 (R): CA 58.959 58.959 58.622 0.337 RESID 6 (R): CB 29.179 29.179 30.123 -0.944 RESID 6 (R): H 8.391 8.391 7.909 0.482 RESID 7 (E): N 116.726 116.726 117.205 -0.479 RESID 7 (E): HA 4.095 4.095 4.175 -0.080 RESID 7 (E): CA 57.354 57.354 57.802 -0.448 RESID 7 (E): CB 29.141 29.141 30.196 -1.055 RESID 7 (E): H 8.000 8.000 7.966 0.034 RESID 8 (F): N 119.217 119.217 116.274 2.943 RESID 8 (F): HA 4.660 4.660 4.634 0.026 RESID 8 (F): CA 58.055 58.055 58.875 -0.820 RESID 8 (F): CB 40.736 40.736 41.015 -0.279 RESID 8 (F): H 7.706 7.706 7.569 0.137 RESID 9 (L): N 119.532 119.532 122.003 -2.471 RESID 9 (L): HA 3.992 3.992 4.348 -0.356 RESID 9 (L): CA 58.626 58.626 59.653 -1.027 RESID 9 (L): CB 39.294 39.294 40.078 -0.784 RESID 9 (L): H 7.840 7.840 7.824 0.016 RESID 10 (P): HA 4.105 4.105 4.274 -0.169 RESID 10 (P): CA 65.682 65.682 65.129 0.553 RESID 10 (P): CB 30.489 30.489 31.104 -0.615 RESID 11 (E): N 116.603 116.603 117.389 -0.786 RESID 11 (E): HA 3.979 3.979 4.166 -0.187 RESID 11 (E): CA 58.338 58.338 59.132 -0.794 RESID 11 (E): CB 28.364 28.364 29.773 -1.409 RESID 11 (E): H 8.019 8.019 8.591 -0.572 RESID 12 (I): N 120.060 120.060 117.327 2.733 RESID 12 (I): HA 3.322 3.322 4.014 -0.692 RESID 12 (I): CA 64.525 64.525 63.101 1.424 RESID 12 (I): CB 37.118 37.118 37.516 -0.398 RESID 12 (I): H 7.398 7.398 7.306 0.092 RESID 13 (L): N 117.822 117.822 121.307 -3.485 RESID 13 (L): HA 3.701 3.701 3.862 -0.161 RESID 13 (L): CA 57.359 57.359 58.277 -0.918 RESID 13 (L): CB 40.532 40.532 41.517 -0.985 RESID 13 (L): H 7.492 7.492 7.681 -0.189 RESID 14 (A): N 118.447 118.447 119.329 -0.882 RESID 14 (A): HA 3.951 3.951 3.979 -0.028 RESID 14 (A): CA 54.165 54.165 54.796 -0.631 RESID 14 (A): CB 17.236 17.236 18.185 -0.949 RESID 14 (A): H 8.038 8.038 7.983 0.055 RESID 15 (E): N 117.320 117.320 117.950 -0.630 RESID 15 (E): HA 4.092 4.092 4.100 -0.008 RESID 15 (E): CA 57.492 57.492 58.399 -0.907 RESID 15 (E): CB 28.447 28.447 29.781 -1.334 RESID 15 (E): H 7.085 7.085 7.881 -0.796 RESID 16 (I): N 116.223 116.223 120.397 -4.174 RESID 16 (I): HA 3.608 3.608 4.225 -0.617 RESID 16 (I): CA 64.020 64.020 63.469 0.551 RESID 16 (I): CB 37.722 37.722 38.540 -0.818 RESID 16 (I): H 7.331 7.331 7.511 -0.180 RESID 17 (I): N 116.602 116.602 119.443 -2.841 RESID 17 (I): HA 3.648 3.648 3.771 -0.123 RESID 17 (I): CA 63.279 63.279 64.293 -1.014 RESID 17 (I): CB 37.459 37.459 37.511 -0.052 RESID 17 (I): H 8.214 8.214 7.553 0.661 RESID 18 (A): N 119.329 119.329 121.900 -2.571 RESID 18 (A): HA 4.180 4.180 4.282 -0.102 RESID 18 (A): CA 53.736 53.736 53.606 0.130 RESID 18 (A): CB 18.574 18.574 19.359 -0.785 RESID 18 (A): H 8.056 8.056 8.367 -0.311 RESID 19 (N): N 110.910 110.910 114.927 -4.017 RESID 19 (N): HA 5.022 5.022 4.770 0.252 RESID 19 (N): CA 53.590 53.590 52.550 1.040 RESID 19 (N): CB 41.094 41.094 39.521 1.573 RESID 19 (N): H 7.295 7.295 7.674 -0.379 RESID 20 (L): N 119.881 119.881 121.138 -1.257 RESID 20 (L): HA 4.723 4.723 4.405 0.318 RESID 20 (L): CA 53.487 53.487 54.604 -1.117 RESID 20 (L): CB 43.809 43.809 44.752 -0.944 RESID 20 (L): H 8.134 8.134 7.351 0.783 RESID 21 (D): N 119.289 119.289 124.144 -4.855 RESID 21 (D): HA 5.115 5.115 5.003 0.112 RESID 21 (D): CA 49.573 49.573 51.906 -2.333 RESID 21 (D): CB 41.252 41.252 42.103 -0.851 RESID 21 (D): H 8.081 8.081 8.293 -0.212 RESID 22 (P): HA 3.936 3.936 4.224 -0.288 RESID 22 (P): CA 64.351 64.351 64.942 -0.591 RESID 22 (P): CB 31.527 31.527 31.792 -0.265 RESID 23 (T): N 109.956 109.956 110.069 -0.113 RESID 23 (T): HA 3.770 3.770 4.093 -0.323 RESID 23 (T): CA 65.649 65.649 65.418 0.230 RESID 23 (T): CB 67.525 67.525 68.579 -1.054 RESID 23 (T): H 8.130 8.130 8.069 0.062 RESID 24 (K): N 121.423 121.423 122.401 -0.978 RESID 24 (K): HA 4.164 4.164 4.190 -0.026 RESID 24 (K): CA 57.783 57.783 59.016 -1.232 RESID 24 (K): CB 31.429 31.429 32.603 -1.174 RESID 24 (K): H 7.410 7.410 7.906 -0.496 RESID 25 (I): N 118.727 118.727 116.270 2.457 RESID 25 (I): HA 3.448 3.448 3.828 -0.380 RESID 25 (I): CA 63.939 63.939 63.953 -0.014 RESID 25 (I): CB 37.148 37.148 37.924 -0.776 RESID 25 (I): H 7.255 7.255 7.421 -0.166 RESID 26 (L): N 117.967 117.967 121.377 -3.410 RESID 26 (L): HA 3.733 3.733 3.938 -0.205 RESID 26 (L): CA 57.584 57.584 58.585 -1.001 RESID 26 (L): CB 40.870 40.870 41.614 -0.744 RESID 26 (L): H 7.893 7.893 7.614 0.279 RESID 27 (E): N 117.202 117.202 118.970 -1.768 RESID 27 (E): HA 3.796 3.796 3.964 -0.168 RESID 27 (E): CA 58.982 58.982 59.968 -0.986 RESID 27 (E): CB 28.774 28.774 29.302 -0.527 RESID 27 (E): H 7.851 7.851 7.605 0.246 RESID 28 (E): N 119.243 119.243 117.940 1.303 RESID 28 (E): HA 4.127 4.127 4.184 -0.057 RESID 28 (E): CA 57.217 57.217 58.643 -1.426 RESID 28 (E): CB 28.199 28.199 29.297 -1.098 RESID 28 (E): H 7.597 7.597 8.031 -0.434 RESID 29 (L): HA 3.875 3.875 4.126 -0.251 RESID 29 (L): CA 57.442 57.442 57.412 0.030 RESID 29 (L): CB 40.811 40.811 41.998 -1.187 RESID 30 (L): N 121.505 121.505 119.181 2.324 RESID 30 (L): HA 4.115 4.115 4.012 0.103 RESID 30 (L): CA 57.859 57.859 57.484 0.375 RESID 30 (L): CB 41.266 41.266 41.603 -0.337 RESID 30 (L): H 8.508 8.508 7.749 0.759 RESID 31 (R): N 120.484 120.484 118.217 2.267 RESID 31 (R): HA 4.049 4.049 4.103 -0.054 RESID 31 (R): CA 58.469 58.469 58.577 -0.108 RESID 31 (R): CB 29.373 29.373 30.145 -0.773 RESID 31 (R): H 8.274 8.274 7.536 0.738 RESID 32 (R): N 114.502 114.502 117.908 -3.406 RESID 32 (R): HA 4.453 4.453 4.382 0.071 RESID 32 (R): CA 53.662 53.662 56.161 -2.499 RESID 32 (R): CB 29.501 29.501 30.377 -0.876 RESID 32 (R): H 7.291 7.291 7.750 -0.459 RESID 33 (G): N 108.310 108.310 107.484 0.826 RESID 33 (G): CA 45.591 45.591 45.214 0.377 RESID 33 (G): H 8.134 8.134 7.517 0.617 RESID 34 (L): N 117.715 117.715 119.191 -1.476 RESID 34 (L): HA 4.405 4.405 4.468 -0.063 RESID 34 (L): CA 53.328 53.328 55.526 -2.198 RESID 34 (L): CB 41.530 41.530 42.970 -1.440 RESID 34 (L): H 8.121 8.121 8.036 0.085 RESID 35 (L): N 119.920 119.920 118.736 1.184 RESID 35 (L): HA 4.565 4.565 4.499 0.066 RESID 35 (L): CA 52.823 52.823 53.616 -0.793 RESID 35 (L): CB 46.726 46.726 44.391 2.336 RESID 35 (L): H 7.219 7.219 7.561 -0.342 RESID 36 (T): N 115.405 115.405 113.929 1.476 RESID 36 (T): HA 4.743 4.743 4.775 -0.032 RESID 36 (T): CA 59.034 59.034 58.171 0.863 RESID 36 (T): CB 68.143 68.143 69.628 -1.485 RESID 36 (T): H 8.948 8.948 8.141 0.807 RESID 37 (P): HA 4.087 4.087 4.333 -0.246 RESID 37 (P): CA 65.107 65.107 65.109 -0.002 RESID 37 (P): CB 30.837 30.837 31.650 -0.813 RESID 38 (A): N 119.090 119.090 120.695 -1.605 RESID 38 (A): HA 4.100 4.100 4.195 -0.095 RESID 38 (A): CA 54.287 54.287 54.874 -0.587 RESID 38 (A): CB 17.689 17.689 18.403 -0.714 RESID 38 (A): H 7.975 7.975 8.310 -0.335 RESID 39 (E): N 120.475 120.475 118.888 1.587 RESID 39 (E): HA 3.785 3.785 4.105 -0.320 RESID 39 (E): CA 58.284 58.284 58.441 -0.157 RESID 39 (E): CB 29.256 29.256 29.402 -0.146 RESID 39 (E): H 7.592 7.592 7.616 -0.024 RESID 40 (L): N 118.126 118.126 121.484 -3.358 RESID 40 (L): HA 3.827 3.827 3.922 -0.095 RESID 40 (L): CA 58.019 58.019 58.212 -0.193 RESID 40 (L): CB 40.944 40.944 42.101 -1.157 RESID 40 (L): H 7.878 7.878 7.968 -0.090 RESID 41 (Q): N 116.956 116.956 116.384 0.572 RESID 41 (Q): HA 3.711 3.711 3.939 -0.228 RESID 41 (Q): CA 57.560 57.560 58.752 -1.192 RESID 41 (Q): CB 27.534 27.534 28.082 -0.548 RESID 41 (Q): H 7.957 7.957 8.027 -0.070 RESID 42 (E): N 117.014 117.014 120.198 -3.184 RESID 42 (E): HA 4.035 4.035 4.159 -0.124 RESID 42 (E): CA 58.865 58.865 59.156 -0.291 RESID 42 (E): CB 29.099 29.099 29.740 -0.641 RESID 42 (E): H 7.676 7.676 7.595 0.081 RESID 43 (V): N 116.546 116.546 119.202 -2.656 RESID 43 (V): HA 3.668 3.668 3.933 -0.265 RESID 43 (V): CA 65.594 65.594 64.703 0.891 RESID 43 (V): CB 30.619 30.619 32.127 -1.508 RESID 43 (V): H 7.566 7.566 7.539 0.027 RESID 44 (L): N 118.168 118.168 117.741 0.427 RESID 44 (L): HA 3.945 3.945 4.274 -0.329 RESID 44 (L): CA 56.364 56.364 56.628 -0.264 RESID 44 (L): CB 40.548 40.548 42.335 -1.787 RESID 44 (L): H 8.199 8.199 8.260 -0.061 RESID 45 (D): N 116.834 116.834 118.724 -1.890 RESID 45 (D): HA 4.478 4.478 4.550 -0.072 RESID 45 (D): CA 54.734 54.734 57.089 -2.354 RESID 45 (D): CB 40.556 40.556 41.806 -1.250 RESID 45 (D): H 7.776 7.776 7.521 0.255 RESID 46 (L): N 121.360 121.360 117.008 4.352 RESID 46 (L): HA 4.442 4.442 4.353 0.089 RESID 46 (L): CA 54.059 54.059 55.485 -1.426 RESID 46 (L): CB 41.147 41.147 42.386 -1.239 RESID 46 (L): H 7.548 7.548 7.292 0.256 RESID 47 (K): N 116.693 116.693 120.510 -3.817 RESID 47 (K): HA 4.177 4.177 4.455 -0.278 RESID 47 (K): CA 57.459 57.459 56.191 1.268 RESID 47 (K): CB 32.785 32.785 32.594 0.191 RESID 47 (K): H 8.586 8.586 8.486 0.100 RESID 48 (T): N 107.567 107.567 112.901 -5.334 RESID 48 (T): HA 5.013 5.013 4.741 0.272 RESID 48 (T): CA 57.421 57.421 58.764 -1.343 RESID 48 (T): CB 69.457 69.457 68.533 0.924 RESID 48 (T): H 7.459 7.459 7.560 -0.101 RESID 49 (P): HA 4.336 4.336 4.159 0.177 RESID 49 (P): CA 64.167 64.167 65.335 -1.168 RESID 49 (P): CB 31.248 31.248 31.859 -0.611 RESID 50 (E): N 117.217 117.217 116.115 1.102 RESID 50 (E): HA 3.818 3.818 3.983 -0.165 RESID 50 (E): CA 60.106 60.106 59.784 0.322 RESID 50 (E): CB 28.104 28.104 28.966 -0.862 RESID 50 (E): H 9.036 9.036 8.813 0.223 RESID 51 (E): N 117.482 117.482 119.391 -1.909 RESID 51 (E): HA 3.911 3.911 4.123 -0.212 RESID 51 (E): CA 58.607 58.607 58.943 -0.336 RESID 51 (E): CB 30.604 30.604 29.237 1.367 RESID 51 (E): H 7.561 7.561 7.677 -0.116 RESID 52 (Q): N 118.967 118.967 119.365 -0.398 RESID 52 (Q): HA 3.789 3.789 3.973 -0.184 RESID 52 (Q): CA 58.970 58.970 59.237 -0.267 RESID 52 (Q): CB 27.522 27.522 28.628 -1.106 RESID 52 (Q): H 8.125 8.125 7.990 0.135 RESID 53 (A): N 119.946 119.946 121.170 -1.224 RESID 53 (A): HA 3.747 3.747 3.968 -0.221 RESID 53 (A): CA 54.759 54.759 55.084 -0.325 RESID 53 (A): CB 18.354 18.354 18.229 0.125 RESID 53 (A): H 8.698 8.698 7.712 0.986 RESID 54 (K): N 115.558 115.558 118.315 -2.757 RESID 54 (K): HA 3.692 3.692 3.941 -0.249 RESID 54 (K): CA 59.136 59.136 59.503 -0.367 RESID 54 (K): CB 31.793 31.793 32.369 -0.576 RESID 54 (K): H 7.647 7.647 7.733 -0.086 RESID 55 (K): N 119.514 119.514 119.554 -0.040 RESID 55 (K): HA 3.852 3.852 3.880 -0.028 RESID 55 (K): CA 56.369 56.369 59.254 -2.885 RESID 55 (K): CB 30.101 30.101 32.146 -2.045 RESID 55 (K): H 7.593 7.593 7.995 -0.402 RESID 56 (L): N 118.162 118.162 121.142 -2.980 RESID 56 (L): HA 3.835 3.835 4.138 -0.303 RESID 56 (L): CA 57.881 57.881 58.626 -0.745 RESID 56 (L): CB 41.062 41.062 42.152 -1.090 RESID 56 (L): H 8.035 8.035 7.583 0.452 RESID 57 (I): N 116.360 116.360 118.394 -2.034 RESID 57 (I): HA 3.532 3.532 3.569 -0.037 RESID 57 (I): CA 62.607 62.607 65.439 -2.832 RESID 57 (I): CB 35.192 35.192 37.533 -2.341 RESID 57 (I): H 7.769 7.769 7.841 -0.072 RESID 58 (D): N 121.683 121.683 119.449 2.234 RESID 58 (D): HA 4.236 4.236 4.395 -0.159 RESID 58 (D): CA 57.080 57.080 57.391 -0.311 RESID 58 (D): CB 39.997 39.997 40.646 -0.649 RESID 58 (D): H 7.859 7.859 7.885 -0.026 RESID 59 (F): N 115.587 115.587 116.831 -1.244 RESID 59 (F): HA 4.450 4.450 4.415 0.035 RESID 59 (F): CA 57.353 57.353 60.181 -2.828 RESID 59 (F): CB 36.750 36.750 39.898 -3.148 RESID 59 (F): H 7.968 7.968 7.415 0.553 RESID 60 (I): N 117.997 117.997 114.648 3.349 RESID 60 (I): HA 3.784 3.784 4.113 -0.329 RESID 60 (I): CA 63.825 63.825 63.626 0.199 RESID 60 (I): CB 37.937 37.937 37.910 0.027 RESID 60 (I): H 7.787 7.787 7.874 -0.087 RESID 61 (L): HA 4.133 4.133 4.233 -0.100 RESID 61 (L): CA 55.461 55.461 55.848 -0.387 RESID 61 (L): CB 39.989 39.989 42.135 -2.146 N HA C CA CB H RESID 3 (P): ----- -0.156 ----- 0.313 -1.008 ----- RESID 4 (E): -0.857 -0.141 ----- 0.282 -0.931 0.248 RESID 5 (Q): 2.645 -0.465 ----- 0.365 -0.912 -0.619 RESID 6 (R): 0.920 -0.107 ----- 0.337 -0.944 0.482 RESID 7 (E): -0.479 -0.080 ----- -0.448 -1.055 0.034 RESID 8 (F): 2.943 0.026 ----- -0.820 -0.279 0.137 RESID 9 (L): -2.471 -0.356 ----- -1.027 -0.784 0.016 RESID 10 (P): ----- -0.169 ----- 0.553 -0.615 ----- RESID 11 (E): -0.786 -0.187 ----- -0.794 -1.409 -0.572 RESID 12 (I): 2.733 -0.692 ----- 1.424 -0.398 0.092 RESID 13 (L): -3.485 -0.161 ----- -0.918 -0.985 -0.189 RESID 14 (A): -0.882 -0.028 ----- -0.631 -0.949 0.055 RESID 15 (E): -0.630 -0.008 ----- -0.907 -1.334 -0.796 RESID 16 (I): -4.174 -0.617 ----- 0.551 -0.818 -0.180 RESID 17 (I): -2.841 -0.123 ----- -1.014 -0.052 0.661 RESID 18 (A): -2.571 -0.102 ----- 0.130 -0.785 -0.311 RESID 19 (N): -4.017 0.252 ----- 1.040 1.573 -0.379 RESID 20 (L): -1.257 0.318 ----- -1.117 -0.944 0.783 RESID 21 (D): -4.855 0.112 ----- -2.333 -0.851 -0.212 RESID 22 (P): ----- -0.288 ----- -0.591 -0.265 ----- RESID 23 (T): -0.113 -0.323 ----- 0.230 -1.054 0.062 RESID 24 (K): -0.978 -0.026 ----- -1.232 -1.174 -0.496 RESID 25 (I): 2.457 -0.380 ----- -0.014 -0.776 -0.166 RESID 26 (L): -3.410 -0.205 ----- -1.001 -0.744 0.279 RESID 27 (E): -1.768 -0.168 ----- -0.986 -0.527 0.246 RESID 28 (E): 1.303 -0.057 ----- -1.426 -1.098 -0.434 RESID 29 (L): ----- -0.251 ----- 0.030 -1.187 ----- RESID 30 (L): 2.324 0.103 ----- 0.375 -0.337 0.759 RESID 31 (R): 2.267 -0.054 ----- -0.108 -0.773 0.738 RESID 32 (R): -3.406 0.071 ----- -2.499 -0.876 -0.459 RESID 33 (G): 0.826 ----- ----- 0.377 ----- 0.617 RESID 34 (L): -1.476 -0.063 ----- -2.198 -1.440 0.085 RESID 35 (L): 1.184 0.066 ----- -0.793 2.336 -0.342 RESID 36 (T): 1.476 -0.032 ----- 0.863 -1.485 0.807 RESID 37 (P): ----- -0.246 ----- -0.002 -0.813 ----- RESID 38 (A): -1.605 -0.095 ----- -0.587 -0.714 -0.335 RESID 39 (E): 1.587 -0.320 ----- -0.157 -0.146 -0.024 RESID 40 (L): -3.358 -0.095 ----- -0.193 -1.157 -0.090 RESID 41 (Q): 0.572 -0.228 ----- -1.192 -0.548 -0.070 RESID 42 (E): -3.184 -0.124 ----- -0.291 -0.641 0.081 RESID 43 (V): -2.656 -0.265 ----- 0.891 -1.508 0.027 RESID 44 (L): 0.427 -0.329 ----- -0.264 -1.787 -0.061 RESID 45 (D): -1.890 -0.072 ----- -2.354 -1.250 0.255 RESID 46 (L): 4.352 0.089 ----- -1.426 -1.239 0.256 RESID 47 (K): -3.817 -0.278 ----- 1.268 0.191 0.100 RESID 48 (T): -5.334 0.272 ----- -1.343 0.924 -0.101 RESID 49 (P): ----- 0.177 ----- -1.168 -0.611 ----- RESID 50 (E): 1.102 -0.165 ----- 0.322 -0.862 0.223 RESID 51 (E): -1.909 -0.212 ----- -0.336 1.367 -0.116 RESID 52 (Q): -0.398 -0.184 ----- -0.267 -1.106 0.135 RESID 53 (A): -1.224 -0.221 ----- -0.325 0.125 0.986 RESID 54 (K): -2.757 -0.249 ----- -0.367 -0.576 -0.086 RESID 55 (K): -0.040 -0.028 ----- -2.885 -2.045 -0.402 RESID 56 (L): -2.980 -0.303 ----- -0.745 -1.090 0.452 RESID 57 (I): -2.034 -0.037 ----- -2.832 -2.341 -0.072 RESID 58 (D): 2.234 -0.159 ----- -0.311 -0.649 -0.026 RESID 59 (F): -1.244 0.035 ----- -2.828 -3.148 0.553 RESID 60 (I): 3.349 -0.329 ----- 0.199 0.027 -0.087 RESID 61 (L): ----- -0.100 ----- -0.387 -2.146 ----- DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 53 Average Difference: 0.753 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 61 Average Difference: 0.118 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 60 Average Difference: 0.540 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 59 Average Difference: 0.788 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 53 Average Difference: -0.059 +/- 0.401 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 113.879 2.465 RESID 2 (T): HA 4.607 4.607 4.913 -0.306 RESID 2 (T): CA 59.469 59.469 58.988 0.481 RESID 2 (T): CB 67.629 67.629 69.458 -1.829 RESID 2 (T): H 8.950 8.950 7.977 0.973 RESID 3 (P): HA 4.175 4.175 4.303 -0.128 RESID 3 (P): CA 65.183 65.183 65.065 0.118 RESID 3 (P): CB 30.966 30.966 32.090 -1.123 RESID 4 (E): N 116.437 116.437 115.873 0.564 RESID 4 (E): HA 4.016 4.016 4.441 -0.425 RESID 4 (E): CA 59.826 59.826 58.752 1.074 RESID 4 (E): CB 28.264 28.264 29.195 -0.931 RESID 4 (E): H 8.943 8.943 8.724 0.219 RESID 5 (Q): N 120.183 120.183 118.493 1.690 RESID 5 (Q): HA 3.744 3.744 4.262 -0.518 RESID 5 (Q): CA 59.099 59.099 58.726 0.373 RESID 5 (Q): CB 27.841 27.841 28.962 -1.121 RESID 5 (Q): H 7.708 7.708 7.643 0.065 RESID 6 (R): N 119.108 119.108 117.737 1.371 RESID 6 (R): HA 4.090 4.090 4.159 -0.069 RESID 6 (R): CA 58.959 58.959 58.219 0.740 RESID 6 (R): CB 29.179 29.179 30.119 -0.940 RESID 6 (R): H 8.391 8.391 7.763 0.628 RESID 7 (E): N 116.726 116.726 118.412 -1.686 RESID 7 (E): HA 4.095 4.095 4.144 -0.049 RESID 7 (E): CA 57.354 57.354 58.288 -0.935 RESID 7 (E): CB 29.141 29.141 30.407 -1.266 RESID 7 (E): H 8.000 8.000 7.599 0.401 RESID 8 (F): N 119.217 119.217 116.585 2.632 RESID 8 (F): HA 4.660 4.660 4.869 -0.209 RESID 8 (F): CA 58.055 58.055 59.251 -1.196 RESID 8 (F): CB 40.736 40.736 39.953 0.783 RESID 8 (F): H 7.706 7.706 7.684 0.022 RESID 9 (L): N 119.532 119.532 122.389 -2.857 RESID 9 (L): HA 3.992 3.992 4.169 -0.177 RESID 9 (L): CA 58.626 58.626 59.935 -1.309 RESID 9 (L): CB 39.294 39.294 40.095 -0.801 RESID 9 (L): H 7.840 7.840 7.597 0.243 RESID 10 (P): HA 4.105 4.105 4.282 -0.177 RESID 10 (P): CA 65.682 65.682 65.151 0.531 RESID 10 (P): CB 30.489 30.489 31.090 -0.601 RESID 11 (E): N 116.603 116.603 117.138 -0.535 RESID 11 (E): HA 3.979 3.979 4.240 -0.261 RESID 11 (E): CA 58.338 58.338 58.835 -0.497 RESID 11 (E): CB 28.364 28.364 29.945 -1.581 RESID 11 (E): H 8.019 8.019 8.451 -0.432 RESID 12 (I): N 120.060 120.060 117.951 2.109 RESID 12 (I): HA 3.322 3.322 4.029 -0.707 RESID 12 (I): CA 64.525 64.525 63.236 1.289 RESID 12 (I): CB 37.118 37.118 37.684 -0.565 RESID 12 (I): H 7.398 7.398 7.333 0.065 RESID 13 (L): N 117.822 117.822 120.899 -3.077 RESID 13 (L): HA 3.701 3.701 3.873 -0.172 RESID 13 (L): CA 57.359 57.359 58.119 -0.760 RESID 13 (L): CB 40.532 40.532 41.690 -1.158 RESID 13 (L): H 7.492 7.492 7.755 -0.263 RESID 14 (A): N 118.447 118.447 119.894 -1.447 RESID 14 (A): HA 3.951 3.951 3.985 -0.034 RESID 14 (A): CA 54.165 54.165 55.104 -0.939 RESID 14 (A): CB 17.236 17.236 18.098 -0.862 RESID 14 (A): H 8.038 8.038 7.869 0.169 RESID 15 (E): N 117.320 117.320 116.224 1.096 RESID 15 (E): HA 4.092 4.092 4.181 -0.089 RESID 15 (E): CA 57.492 57.492 57.991 -0.499 RESID 15 (E): CB 28.447 28.447 29.639 -1.192 RESID 15 (E): H 7.085 7.085 7.931 -0.846 RESID 16 (I): N 116.223 116.223 118.534 -2.311 RESID 16 (I): HA 3.608 3.608 4.051 -0.443 RESID 16 (I): CA 64.020 64.020 62.582 1.438 RESID 16 (I): CB 37.722 37.722 39.012 -1.290 RESID 16 (I): H 7.331 7.331 7.327 0.004 RESID 17 (I): N 116.602 116.602 120.194 -3.592 RESID 17 (I): HA 3.648 3.648 3.775 -0.127 RESID 17 (I): CA 63.279 63.279 64.746 -1.466 RESID 17 (I): CB 37.459 37.459 37.827 -0.368 RESID 17 (I): H 8.214 8.214 7.532 0.682 RESID 18 (A): N 119.329 119.329 119.930 -0.601 RESID 18 (A): HA 4.180 4.180 4.345 -0.165 RESID 18 (A): CA 53.736 53.736 53.238 0.498 RESID 18 (A): CB 18.574 18.574 19.255 -0.681 RESID 18 (A): H 8.056 8.056 8.047 0.009 RESID 19 (N): N 110.910 110.910 115.539 -4.629 RESID 19 (N): HA 5.022 5.022 4.880 0.142 RESID 19 (N): CA 53.590 53.590 52.964 0.626 RESID 19 (N): CB 41.094 41.094 40.353 0.741 RESID 19 (N): H 7.295 7.295 7.682 -0.387 RESID 20 (L): N 119.881 119.881 120.754 -0.873 RESID 20 (L): HA 4.723 4.723 4.535 0.188 RESID 20 (L): CA 53.487 53.487 54.700 -1.213 RESID 20 (L): CB 43.809 43.809 45.188 -1.379 RESID 20 (L): H 8.134 8.134 7.281 0.853 RESID 21 (D): N 119.289 119.289 124.161 -4.872 RESID 21 (D): HA 5.115 5.115 5.048 0.067 RESID 21 (D): CA 49.573 49.573 51.676 -2.103 RESID 21 (D): CB 41.252 41.252 42.071 -0.819 RESID 21 (D): H 8.081 8.081 8.354 -0.273 RESID 22 (P): HA 3.936 3.936 4.238 -0.302 RESID 22 (P): CA 64.351 64.351 64.646 -0.295 RESID 22 (P): CB 31.527 31.527 31.896 -0.369 RESID 23 (T): N 109.956 109.956 110.762 -0.806 RESID 23 (T): HA 3.770 3.770 4.158 -0.388 RESID 23 (T): CA 65.649 65.649 65.803 -0.154 RESID 23 (T): CB 67.525 67.525 68.233 -0.708 RESID 23 (T): H 8.130 8.130 8.287 -0.157 RESID 24 (K): N 121.423 121.423 121.814 -0.391 RESID 24 (K): HA 4.164 4.164 4.276 -0.112 RESID 24 (K): CA 57.783 57.783 58.846 -1.063 RESID 24 (K): CB 31.429 31.429 32.636 -1.207 RESID 24 (K): H 7.410 7.410 7.718 -0.308 RESID 25 (I): N 118.727 118.727 115.591 3.136 RESID 25 (I): HA 3.448 3.448 4.005 -0.557 RESID 25 (I): CA 63.939 63.939 63.569 0.370 RESID 25 (I): CB 37.148 37.148 37.936 -0.788 RESID 25 (I): H 7.255 7.255 7.409 -0.154 RESID 26 (L): N 117.967 117.967 121.631 -3.664 RESID 26 (L): HA 3.733 3.733 3.973 -0.240 RESID 26 (L): CA 57.584 57.584 58.363 -0.779 RESID 26 (L): CB 40.870 40.870 41.791 -0.921 RESID 26 (L): H 7.893 7.893 7.604 0.289 RESID 27 (E): N 117.202 117.202 117.851 -0.649 RESID 27 (E): HA 3.796 3.796 4.006 -0.210 RESID 27 (E): CA 58.982 58.982 59.669 -0.687 RESID 27 (E): CB 28.774 28.774 29.052 -0.278 RESID 27 (E): H 7.851 7.851 7.760 0.091 RESID 28 (E): N 119.243 119.243 118.296 0.947 RESID 28 (E): HA 4.127 4.127 4.197 -0.070 RESID 28 (E): CA 57.217 57.217 58.785 -1.568 RESID 28 (E): CB 28.199 28.199 29.241 -1.042 RESID 28 (E): H 7.597 7.597 7.818 -0.221 RESID 29 (L): HA 3.875 3.875 4.128 -0.253 RESID 29 (L): CA 57.442 57.442 57.325 0.117 RESID 29 (L): CB 40.811 40.811 42.001 -1.190 RESID 30 (L): N 121.505 121.505 118.871 2.634 RESID 30 (L): HA 4.115 4.115 4.030 0.085 RESID 30 (L): CA 57.859 57.859 57.412 0.447 RESID 30 (L): CB 41.266 41.266 41.609 -0.343 RESID 30 (L): H 8.508 8.508 7.656 0.852 RESID 31 (R): N 120.484 120.484 118.008 2.476 RESID 31 (R): HA 4.049 4.049 4.101 -0.052 RESID 31 (R): CA 58.469 58.469 58.547 -0.078 RESID 31 (R): CB 29.373 29.373 30.098 -0.725 RESID 31 (R): H 8.274 8.274 7.551 0.723 RESID 32 (R): N 114.502 114.502 118.064 -3.562 RESID 32 (R): HA 4.453 4.453 4.377 0.076 RESID 32 (R): CA 53.662 53.662 56.257 -2.595 RESID 32 (R): CB 29.501 29.501 30.512 -1.011 RESID 32 (R): H 7.291 7.291 7.823 -0.532 RESID 33 (G): N 108.310 108.310 107.381 0.929 RESID 33 (G): CA 45.591 45.591 45.346 0.245 RESID 33 (G): H 8.134 8.134 7.569 0.565 RESID 34 (L): N 117.715 117.715 119.324 -1.609 RESID 34 (L): HA 4.405 4.405 4.427 -0.022 RESID 34 (L): CA 53.328 53.328 55.300 -1.972 RESID 34 (L): CB 41.530 41.530 43.050 -1.520 RESID 34 (L): H 8.121 8.121 7.721 0.400 RESID 35 (L): N 119.920 119.920 119.526 0.394 RESID 35 (L): HA 4.565 4.565 4.521 0.044 RESID 35 (L): CA 52.823 52.823 53.778 -0.954 RESID 35 (L): CB 46.726 46.726 44.244 2.482 RESID 35 (L): H 7.219 7.219 7.398 -0.179 RESID 36 (T): N 115.405 115.405 115.043 0.362 RESID 36 (T): HA 4.743 4.743 4.772 -0.029 RESID 36 (T): CA 59.034 59.034 58.322 0.712 RESID 36 (T): CB 68.143 68.143 69.119 -0.976 RESID 36 (T): H 8.948 8.948 8.198 0.750 RESID 37 (P): HA 4.087 4.087 4.299 -0.212 RESID 37 (P): CA 65.107 65.107 65.212 -0.105 RESID 37 (P): CB 30.837 30.837 31.585 -0.748 RESID 38 (A): N 119.090 119.090 120.644 -1.554 RESID 38 (A): HA 4.100 4.100 4.132 -0.032 RESID 38 (A): CA 54.287 54.287 54.945 -0.658 RESID 38 (A): CB 17.689 17.689 18.524 -0.835 RESID 38 (A): H 7.975 7.975 8.223 -0.248 RESID 39 (E): N 120.475 120.475 118.892 1.583 RESID 39 (E): HA 3.785 3.785 4.032 -0.247 RESID 39 (E): CA 58.284 58.284 58.797 -0.513 RESID 39 (E): CB 29.256 29.256 29.286 -0.030 RESID 39 (E): H 7.592 7.592 7.614 -0.022 RESID 40 (L): N 118.126 118.126 120.894 -2.768 RESID 40 (L): HA 3.827 3.827 3.974 -0.147 RESID 40 (L): CA 58.019 58.019 58.164 -0.145 RESID 40 (L): CB 40.944 40.944 42.104 -1.160 RESID 40 (L): H 7.878 7.878 7.965 -0.087 RESID 41 (Q): N 116.956 116.956 117.979 -1.023 RESID 41 (Q): HA 3.711 3.711 3.936 -0.225 RESID 41 (Q): CA 57.560 57.560 58.848 -1.288 RESID 41 (Q): CB 27.534 27.534 28.273 -0.739 RESID 41 (Q): H 7.957 7.957 8.081 -0.124 RESID 42 (E): N 117.014 117.014 120.109 -3.095 RESID 42 (E): HA 4.035 4.035 4.131 -0.096 RESID 42 (E): CA 58.865 58.865 59.376 -0.511 RESID 42 (E): CB 29.099 29.099 29.585 -0.486 RESID 42 (E): H 7.676 7.676 7.698 -0.022 RESID 43 (V): N 116.546 116.546 119.642 -3.096 RESID 43 (V): HA 3.668 3.668 3.800 -0.132 RESID 43 (V): CA 65.594 65.594 65.516 0.077 RESID 43 (V): CB 30.619 30.619 31.854 -1.235 RESID 43 (V): H 7.566 7.566 7.430 0.136 RESID 44 (L): N 118.168 118.168 118.009 0.159 RESID 44 (L): HA 3.945 3.945 4.230 -0.285 RESID 44 (L): CA 56.364 56.364 56.331 0.033 RESID 44 (L): CB 40.548 40.548 42.270 -1.722 RESID 44 (L): H 8.199 8.199 8.118 0.081 RESID 45 (D): N 116.834 116.834 118.022 -1.188 RESID 45 (D): HA 4.478 4.478 4.491 -0.013 RESID 45 (D): CA 54.734 54.734 56.731 -1.998 RESID 45 (D): CB 40.556 40.556 41.303 -0.747 RESID 45 (D): H 7.776 7.776 7.391 0.385 RESID 46 (L): N 121.360 121.360 118.209 3.151 RESID 46 (L): HA 4.442 4.442 4.517 -0.075 RESID 46 (L): CA 54.059 54.059 54.203 -0.144 RESID 46 (L): CB 41.147 41.147 41.211 -0.064 RESID 46 (L): H 7.548 7.548 7.427 0.121 RESID 47 (K): N 116.693 116.693 121.423 -4.730 RESID 47 (K): HA 4.177 4.177 4.413 -0.236 RESID 47 (K): CA 57.459 57.459 56.326 1.133 RESID 47 (K): CB 32.785 32.785 32.876 -0.090 RESID 47 (K): H 8.586 8.586 8.703 -0.117 RESID 48 (T): N 107.567 107.567 113.371 -5.804 RESID 48 (T): HA 5.013 5.013 4.614 0.399 RESID 48 (T): CA 57.421 57.421 59.010 -1.589 RESID 48 (T): CB 69.457 69.457 69.102 0.355 RESID 48 (T): H 7.459 7.459 7.577 -0.118 RESID 49 (P): HA 4.336 4.336 4.115 0.221 RESID 49 (P): CA 64.167 64.167 65.162 -0.994 RESID 49 (P): CB 31.248 31.248 31.866 -0.619 RESID 50 (E): N 117.217 117.217 116.410 0.807 RESID 50 (E): HA 3.818 3.818 3.958 -0.140 RESID 50 (E): CA 60.106 60.106 59.801 0.305 RESID 50 (E): CB 28.104 28.104 29.053 -0.949 RESID 50 (E): H 9.036 9.036 8.879 0.157 RESID 51 (E): N 117.482 117.482 119.015 -1.533 RESID 51 (E): HA 3.911 3.911 4.123 -0.212 RESID 51 (E): CA 58.607 58.607 59.044 -0.437 RESID 51 (E): CB 30.604 30.604 29.272 1.332 RESID 51 (E): H 7.561 7.561 7.742 -0.181 RESID 52 (Q): N 118.967 118.967 119.008 -0.041 RESID 52 (Q): HA 3.789 3.789 4.051 -0.262 RESID 52 (Q): CA 58.970 58.970 59.085 -0.115 RESID 52 (Q): CB 27.522 27.522 28.392 -0.870 RESID 52 (Q): H 8.125 8.125 7.862 0.263 RESID 53 (A): N 119.946 119.946 121.687 -1.741 RESID 53 (A): HA 3.747 3.747 3.989 -0.242 RESID 53 (A): CA 54.759 54.759 55.131 -0.372 RESID 53 (A): CB 18.354 18.354 18.325 0.029 RESID 53 (A): H 8.698 8.698 7.730 0.968 RESID 54 (K): N 115.558 115.558 118.031 -2.473 RESID 54 (K): HA 3.692 3.692 3.950 -0.258 RESID 54 (K): CA 59.136 59.136 59.481 -0.345 RESID 54 (K): CB 31.793 31.793 32.216 -0.423 RESID 54 (K): H 7.647 7.647 7.724 -0.077 RESID 55 (K): N 119.514 119.514 119.429 0.085 RESID 55 (K): HA 3.852 3.852 4.022 -0.170 RESID 55 (K): CA 56.369 56.369 58.876 -2.507 RESID 55 (K): CB 30.101 30.101 32.364 -2.263 RESID 55 (K): H 7.593 7.593 8.061 -0.468 RESID 56 (L): N 118.162 118.162 121.349 -3.187 RESID 56 (L): HA 3.835 3.835 4.184 -0.349 RESID 56 (L): CA 57.881 57.881 58.111 -0.230 RESID 56 (L): CB 41.062 41.062 42.284 -1.222 RESID 56 (L): H 8.035 8.035 7.537 0.498 RESID 57 (I): N 116.360 116.360 118.055 -1.695 RESID 57 (I): HA 3.532 3.532 3.559 -0.027 RESID 57 (I): CA 62.607 62.607 65.460 -2.853 RESID 57 (I): CB 35.192 35.192 37.513 -2.321 RESID 57 (I): H 7.769 7.769 7.939 -0.170 RESID 58 (D): N 121.683 121.683 119.908 1.775 RESID 58 (D): HA 4.236 4.236 4.375 -0.139 RESID 58 (D): CA 57.080 57.080 57.029 0.051 RESID 58 (D): CB 39.997 39.997 40.856 -0.859 RESID 58 (D): H 7.859 7.859 7.847 0.012 RESID 59 (F): N 115.587 115.587 115.822 -0.235 RESID 59 (F): HA 4.450 4.450 4.502 -0.052 RESID 59 (F): CA 57.353 57.353 59.187 -1.834 RESID 59 (F): CB 36.750 36.750 39.788 -3.038 RESID 59 (F): H 7.968 7.968 7.340 0.628 RESID 60 (I): N 117.997 117.997 117.003 0.994 RESID 60 (I): HA 3.784 3.784 4.203 -0.419 RESID 60 (I): CA 63.825 63.825 63.243 0.582 RESID 60 (I): CB 37.937 37.937 38.212 -0.275 RESID 60 (I): H 7.787 7.787 7.617 0.170 RESID 61 (L): HA 4.133 4.133 4.274 -0.141 RESID 61 (L): CA 55.461 55.461 55.849 -0.388 RESID 61 (L): CB 39.989 39.989 42.318 -2.329 N HA C CA CB H RESID 3 (P): ----- -0.128 ----- 0.118 -1.123 ----- RESID 4 (E): 0.564 -0.425 ----- 1.074 -0.931 0.219 RESID 5 (Q): 1.690 -0.518 ----- 0.373 -1.121 0.065 RESID 6 (R): 1.371 -0.069 ----- 0.740 -0.940 0.628 RESID 7 (E): -1.686 -0.049 ----- -0.935 -1.266 0.401 RESID 8 (F): 2.632 -0.209 ----- -1.196 0.783 0.022 RESID 9 (L): -2.857 -0.177 ----- -1.309 -0.801 0.243 RESID 10 (P): ----- -0.177 ----- 0.531 -0.601 ----- RESID 11 (E): -0.535 -0.261 ----- -0.497 -1.581 -0.432 RESID 12 (I): 2.109 -0.707 ----- 1.289 -0.565 0.065 RESID 13 (L): -3.077 -0.172 ----- -0.760 -1.158 -0.263 RESID 14 (A): -1.447 -0.034 ----- -0.939 -0.862 0.169 RESID 15 (E): 1.096 -0.089 ----- -0.499 -1.192 -0.846 RESID 16 (I): -2.311 -0.443 ----- 1.438 -1.290 0.004 RESID 17 (I): -3.592 -0.127 ----- -1.466 -0.368 0.682 RESID 18 (A): -0.601 -0.165 ----- 0.498 -0.681 0.009 RESID 19 (N): -4.629 0.142 ----- 0.626 0.741 -0.387 RESID 20 (L): -0.873 0.188 ----- -1.213 -1.379 0.853 RESID 21 (D): -4.872 0.067 ----- -2.103 -0.819 -0.273 RESID 22 (P): ----- -0.302 ----- -0.295 -0.369 ----- RESID 23 (T): -0.806 -0.388 ----- -0.154 -0.708 -0.157 RESID 24 (K): -0.391 -0.112 ----- -1.063 -1.207 -0.308 RESID 25 (I): 3.136 -0.557 ----- 0.370 -0.788 -0.154 RESID 26 (L): -3.664 -0.240 ----- -0.779 -0.921 0.289 RESID 27 (E): -0.649 -0.210 ----- -0.687 -0.278 0.091 RESID 28 (E): 0.947 -0.070 ----- -1.568 -1.042 -0.221 RESID 29 (L): ----- -0.253 ----- 0.117 -1.190 ----- RESID 30 (L): 2.634 0.085 ----- 0.447 -0.343 0.852 RESID 31 (R): 2.476 -0.052 ----- -0.078 -0.725 0.723 RESID 32 (R): -3.562 0.076 ----- -2.595 -1.011 -0.532 RESID 33 (G): 0.929 ----- ----- 0.245 ----- 0.565 RESID 34 (L): -1.609 -0.022 ----- -1.972 -1.520 0.400 RESID 35 (L): 0.394 0.044 ----- -0.954 2.482 -0.179 RESID 36 (T): 0.362 -0.029 ----- 0.712 -0.976 0.750 RESID 37 (P): ----- -0.212 ----- -0.105 -0.748 ----- RESID 38 (A): -1.554 -0.032 ----- -0.658 -0.835 -0.248 RESID 39 (E): 1.583 -0.247 ----- -0.513 -0.030 -0.022 RESID 40 (L): -2.768 -0.147 ----- -0.145 -1.160 -0.087 RESID 41 (Q): -1.023 -0.225 ----- -1.288 -0.739 -0.124 RESID 42 (E): -3.095 -0.096 ----- -0.511 -0.486 -0.022 RESID 43 (V): -3.096 -0.132 ----- 0.077 -1.235 0.136 RESID 44 (L): 0.159 -0.285 ----- 0.033 -1.722 0.081 RESID 45 (D): -1.188 -0.013 ----- -1.998 -0.747 0.385 RESID 46 (L): 3.151 -0.075 ----- -0.144 -0.064 0.121 RESID 47 (K): -4.730 -0.236 ----- 1.133 -0.090 -0.117 RESID 48 (T): -5.804 0.399 ----- -1.589 0.355 -0.118 RESID 49 (P): ----- 0.221 ----- -0.994 -0.619 ----- RESID 50 (E): 0.807 -0.140 ----- 0.305 -0.949 0.157 RESID 51 (E): -1.533 -0.212 ----- -0.437 1.332 -0.181 RESID 52 (Q): -0.041 -0.262 ----- -0.115 -0.870 0.263 RESID 53 (A): -1.741 -0.242 ----- -0.372 0.029 0.968 RESID 54 (K): -2.473 -0.258 ----- -0.345 -0.423 -0.077 RESID 55 (K): 0.085 -0.170 ----- -2.507 -2.263 -0.468 RESID 56 (L): -3.187 -0.349 ----- -0.230 -1.222 0.498 RESID 57 (I): -1.695 -0.027 ----- -2.853 -2.321 -0.170 RESID 58 (D): 1.775 -0.139 ----- 0.051 -0.859 0.012 RESID 59 (F): -0.235 -0.052 ----- -1.834 -3.038 0.628 RESID 60 (I): 0.994 -0.419 ----- 0.582 -0.275 0.170 RESID 61 (L): ----- -0.141 ----- -0.388 -2.329 ----- DATA CS_STAT_INFO N RMS: 2.361 ppm Count: 53 Average Difference: 0.754 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 61 Average Difference: 0.137 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 60 Average Difference: 0.447 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 59 Average Difference: 0.795 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 53 Average Difference: -0.114 +/- 0.405 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 113.781 2.563 RESID 2 (T): HA 4.607 4.607 4.844 -0.237 RESID 2 (T): CA 59.469 59.469 59.211 0.258 RESID 2 (T): CB 67.629 67.629 70.675 -3.046 RESID 2 (T): H 8.950 8.950 8.043 0.907 RESID 3 (P): HA 4.175 4.175 4.325 -0.150 RESID 3 (P): CA 65.183 65.183 65.014 0.169 RESID 3 (P): CB 30.966 30.966 32.146 -1.180 RESID 4 (E): N 116.437 116.437 116.194 0.243 RESID 4 (E): HA 4.016 4.016 4.194 -0.178 RESID 4 (E): CA 59.826 59.826 59.177 0.649 RESID 4 (E): CB 28.264 28.264 29.465 -1.201 RESID 4 (E): H 8.943 8.943 8.621 0.322 RESID 5 (Q): N 120.183 120.183 117.984 2.199 RESID 5 (Q): HA 3.744 3.744 4.430 -0.686 RESID 5 (Q): CA 59.099 59.099 58.499 0.600 RESID 5 (Q): CB 27.841 27.841 29.268 -1.427 RESID 5 (Q): H 7.708 7.708 7.648 0.060 RESID 6 (R): N 119.108 119.108 118.276 0.832 RESID 6 (R): HA 4.090 4.090 4.194 -0.104 RESID 6 (R): CA 58.959 58.959 58.317 0.642 RESID 6 (R): CB 29.179 29.179 30.165 -0.986 RESID 6 (R): H 8.391 8.391 7.864 0.527 RESID 7 (E): N 116.726 116.726 117.028 -0.302 RESID 7 (E): HA 4.095 4.095 4.183 -0.088 RESID 7 (E): CA 57.354 57.354 58.021 -0.667 RESID 7 (E): CB 29.141 29.141 30.231 -1.090 RESID 7 (E): H 8.000 8.000 7.795 0.205 RESID 8 (F): N 119.217 119.217 117.009 2.208 RESID 8 (F): HA 4.660 4.660 4.615 0.045 RESID 8 (F): CA 58.055 58.055 59.742 -1.687 RESID 8 (F): CB 40.736 40.736 40.651 0.085 RESID 8 (F): H 7.706 7.706 7.758 -0.052 RESID 9 (L): N 119.532 119.532 121.973 -2.441 RESID 9 (L): HA 3.992 3.992 4.105 -0.113 RESID 9 (L): CA 58.626 58.626 60.536 -1.910 RESID 9 (L): CB 39.294 39.294 40.201 -0.907 RESID 9 (L): H 7.840 7.840 8.140 -0.300 RESID 10 (P): HA 4.105 4.105 4.375 -0.270 RESID 10 (P): CA 65.682 65.682 64.761 0.921 RESID 10 (P): CB 30.489 30.489 31.120 -0.631 RESID 11 (E): N 116.603 116.603 117.273 -0.670 RESID 11 (E): HA 3.979 3.979 4.322 -0.343 RESID 11 (E): CA 58.338 58.338 57.087 1.252 RESID 11 (E): CB 28.364 28.364 30.927 -2.563 RESID 11 (E): H 8.019 8.019 7.631 0.388 RESID 12 (I): N 120.060 120.060 117.780 2.280 RESID 12 (I): HA 3.322 3.322 4.061 -0.739 RESID 12 (I): CA 64.525 64.525 63.856 0.669 RESID 12 (I): CB 37.118 37.118 37.699 -0.581 RESID 12 (I): H 7.398 7.398 7.633 -0.235 RESID 13 (L): N 117.822 117.822 118.292 -0.470 RESID 13 (L): HA 3.701 3.701 4.045 -0.344 RESID 13 (L): CA 57.359 57.359 57.797 -0.438 RESID 13 (L): CB 40.532 40.532 40.262 0.270 RESID 13 (L): H 7.492 7.492 7.489 0.003 RESID 14 (A): N 118.447 118.447 120.855 -2.408 RESID 14 (A): HA 3.951 3.951 4.013 -0.062 RESID 14 (A): CA 54.165 54.165 54.822 -0.657 RESID 14 (A): CB 17.236 17.236 18.352 -1.116 RESID 14 (A): H 8.038 8.038 7.782 0.256 RESID 15 (E): N 117.320 117.320 116.669 0.651 RESID 15 (E): HA 4.092 4.092 4.180 -0.088 RESID 15 (E): CA 57.492 57.492 58.028 -0.536 RESID 15 (E): CB 28.447 28.447 29.668 -1.221 RESID 15 (E): H 7.085 7.085 7.913 -0.828 RESID 16 (I): N 116.223 116.223 118.650 -2.427 RESID 16 (I): HA 3.608 3.608 4.058 -0.450 RESID 16 (I): CA 64.020 64.020 62.608 1.412 RESID 16 (I): CB 37.722 37.722 38.939 -1.217 RESID 16 (I): H 7.331 7.331 7.162 0.169 RESID 17 (I): N 116.602 116.602 120.360 -3.758 RESID 17 (I): HA 3.648 3.648 3.728 -0.080 RESID 17 (I): CA 63.279 63.279 64.758 -1.479 RESID 17 (I): CB 37.459 37.459 37.693 -0.234 RESID 17 (I): H 8.214 8.214 7.552 0.662 RESID 18 (A): N 119.329 119.329 120.189 -0.860 RESID 18 (A): HA 4.180 4.180 4.312 -0.132 RESID 18 (A): CA 53.736 53.736 53.350 0.386 RESID 18 (A): CB 18.574 18.574 19.189 -0.615 RESID 18 (A): H 8.056 8.056 8.061 -0.005 RESID 19 (N): N 110.910 110.910 115.588 -4.678 RESID 19 (N): HA 5.022 5.022 4.860 0.162 RESID 19 (N): CA 53.590 53.590 52.844 0.746 RESID 19 (N): CB 41.094 41.094 40.286 0.808 RESID 19 (N): H 7.295 7.295 7.720 -0.425 RESID 20 (L): N 119.881 119.881 121.192 -1.311 RESID 20 (L): HA 4.723 4.723 4.640 0.083 RESID 20 (L): CA 53.487 53.487 54.607 -1.120 RESID 20 (L): CB 43.809 43.809 44.658 -0.849 RESID 20 (L): H 8.134 8.134 7.297 0.837 RESID 21 (D): N 119.289 119.289 124.427 -5.138 RESID 21 (D): HA 5.115 5.115 5.037 0.078 RESID 21 (D): CA 49.573 49.573 51.971 -2.398 RESID 21 (D): CB 41.252 41.252 42.274 -1.022 RESID 21 (D): H 8.081 8.081 8.486 -0.405 RESID 22 (P): HA 3.936 3.936 4.172 -0.236 RESID 22 (P): CA 64.351 64.351 64.859 -0.507 RESID 22 (P): CB 31.527 31.527 31.951 -0.424 RESID 23 (T): N 109.956 109.956 111.837 -1.881 RESID 23 (T): HA 3.770 3.770 4.041 -0.271 RESID 23 (T): CA 65.649 65.649 65.777 -0.128 RESID 23 (T): CB 67.525 67.525 68.170 -0.645 RESID 23 (T): H 8.130 8.130 8.263 -0.133 RESID 24 (K): N 121.423 121.423 121.561 -0.138 RESID 24 (K): HA 4.164 4.164 4.125 0.039 RESID 24 (K): CA 57.783 57.783 59.113 -1.330 RESID 24 (K): CB 31.429 31.429 32.488 -1.059 RESID 24 (K): H 7.410 7.410 7.637 -0.227 RESID 25 (I): N 118.727 118.727 115.832 2.895 RESID 25 (I): HA 3.448 3.448 3.836 -0.388 RESID 25 (I): CA 63.939 63.939 63.886 0.053 RESID 25 (I): CB 37.148 37.148 37.824 -0.676 RESID 25 (I): H 7.255 7.255 7.413 -0.158 RESID 26 (L): N 117.967 117.967 121.260 -3.293 RESID 26 (L): HA 3.733 3.733 3.936 -0.203 RESID 26 (L): CA 57.584 57.584 58.373 -0.789 RESID 26 (L): CB 40.870 40.870 41.842 -0.972 RESID 26 (L): H 7.893 7.893 7.490 0.403 RESID 27 (E): N 117.202 117.202 118.085 -0.883 RESID 27 (E): HA 3.796 3.796 3.986 -0.190 RESID 27 (E): CA 58.982 58.982 59.624 -0.642 RESID 27 (E): CB 28.774 28.774 29.186 -0.412 RESID 27 (E): H 7.851 7.851 7.690 0.161 RESID 28 (E): N 119.243 119.243 119.329 -0.086 RESID 28 (E): HA 4.127 4.127 4.154 -0.027 RESID 28 (E): CA 57.217 57.217 58.628 -1.411 RESID 28 (E): CB 28.199 28.199 29.297 -1.098 RESID 28 (E): H 7.597 7.597 7.749 -0.152 RESID 29 (L): HA 3.875 3.875 4.084 -0.209 RESID 29 (L): CA 57.442 57.442 57.757 -0.315 RESID 29 (L): CB 40.811 40.811 42.142 -1.331 RESID 30 (L): N 121.505 121.505 118.218 3.287 RESID 30 (L): HA 4.115 4.115 4.054 0.061 RESID 30 (L): CA 57.859 57.859 57.236 0.623 RESID 30 (L): CB 41.266 41.266 41.735 -0.469 RESID 30 (L): H 8.508 8.508 7.568 0.940 RESID 31 (R): N 120.484 120.484 119.485 0.999 RESID 31 (R): HA 4.049 4.049 4.119 -0.070 RESID 31 (R): CA 58.469 58.469 58.562 -0.093 RESID 31 (R): CB 29.373 29.373 30.178 -0.805 RESID 31 (R): H 8.274 8.274 7.487 0.787 RESID 32 (R): N 114.502 114.502 117.246 -2.744 RESID 32 (R): HA 4.453 4.453 4.368 0.085 RESID 32 (R): CA 53.662 53.662 55.960 -2.298 RESID 32 (R): CB 29.501 29.501 30.128 -0.627 RESID 32 (R): H 7.291 7.291 7.780 -0.489 RESID 33 (G): N 108.310 108.310 107.472 0.838 RESID 33 (G): CA 45.591 45.591 45.405 0.186 RESID 33 (G): H 8.134 8.134 7.592 0.542 RESID 34 (L): N 117.715 117.715 119.193 -1.478 RESID 34 (L): HA 4.405 4.405 4.524 -0.119 RESID 34 (L): CA 53.328 53.328 55.089 -1.761 RESID 34 (L): CB 41.530 41.530 43.063 -1.533 RESID 34 (L): H 8.121 8.121 7.825 0.296 RESID 35 (L): N 119.920 119.920 119.952 -0.032 RESID 35 (L): HA 4.565 4.565 4.705 -0.140 RESID 35 (L): CA 52.823 52.823 53.899 -1.076 RESID 35 (L): CB 46.726 46.726 44.395 2.331 RESID 35 (L): H 7.219 7.219 7.499 -0.280 RESID 36 (T): N 115.405 115.405 114.648 0.757 RESID 36 (T): HA 4.743 4.743 4.807 -0.064 RESID 36 (T): CA 59.034 59.034 58.655 0.379 RESID 36 (T): CB 68.143 68.143 69.127 -0.984 RESID 36 (T): H 8.948 8.948 8.362 0.586 RESID 37 (P): HA 4.087 4.087 4.423 -0.336 RESID 37 (P): CA 65.107 65.107 65.058 0.049 RESID 37 (P): CB 30.837 30.837 31.488 -0.651 RESID 38 (A): N 119.090 119.090 119.811 -0.721 RESID 38 (A): HA 4.100 4.100 4.214 -0.114 RESID 38 (A): CA 54.287 54.287 54.863 -0.576 RESID 38 (A): CB 17.689 17.689 18.366 -0.676 RESID 38 (A): H 7.975 7.975 8.439 -0.464 RESID 39 (E): N 120.475 120.475 118.739 1.736 RESID 39 (E): HA 3.785 3.785 4.112 -0.327 RESID 39 (E): CA 58.284 58.284 58.748 -0.464 RESID 39 (E): CB 29.256 29.256 29.717 -0.461 RESID 39 (E): H 7.592 7.592 7.776 -0.184 RESID 40 (L): N 118.126 118.126 121.606 -3.480 RESID 40 (L): HA 3.827 3.827 4.058 -0.231 RESID 40 (L): CA 58.019 58.019 58.356 -0.337 RESID 40 (L): CB 40.944 40.944 42.179 -1.235 RESID 40 (L): H 7.878 7.878 8.040 -0.162 RESID 41 (Q): N 116.956 116.956 117.334 -0.378 RESID 41 (Q): HA 3.711 3.711 3.996 -0.285 RESID 41 (Q): CA 57.560 57.560 58.544 -0.984 RESID 41 (Q): CB 27.534 27.534 28.306 -0.772 RESID 41 (Q): H 7.957 7.957 8.220 -0.263 RESID 42 (E): N 117.014 117.014 119.879 -2.865 RESID 42 (E): HA 4.035 4.035 4.168 -0.133 RESID 42 (E): CA 58.865 58.865 59.307 -0.442 RESID 42 (E): CB 29.099 29.099 29.579 -0.480 RESID 42 (E): H 7.676 7.676 7.633 0.043 RESID 43 (V): N 116.546 116.546 119.207 -2.661 RESID 43 (V): HA 3.668 3.668 3.938 -0.270 RESID 43 (V): CA 65.594 65.594 64.554 1.040 RESID 43 (V): CB 30.619 30.619 31.671 -1.052 RESID 43 (V): H 7.566 7.566 7.514 0.052 RESID 44 (L): N 118.168 118.168 117.371 0.797 RESID 44 (L): HA 3.945 3.945 4.233 -0.288 RESID 44 (L): CA 56.364 56.364 56.388 -0.024 RESID 44 (L): CB 40.548 40.548 42.094 -1.546 RESID 44 (L): H 8.199 8.199 8.073 0.126 RESID 45 (D): N 116.834 116.834 117.733 -0.899 RESID 45 (D): HA 4.478 4.478 4.606 -0.128 RESID 45 (D): CA 54.734 54.734 56.140 -1.406 RESID 45 (D): CB 40.556 40.556 41.765 -1.209 RESID 45 (D): H 7.776 7.776 7.699 0.076 RESID 46 (L): N 121.360 121.360 118.233 3.127 RESID 46 (L): HA 4.442 4.442 4.397 0.045 RESID 46 (L): CA 54.059 54.059 55.193 -1.134 RESID 46 (L): CB 41.147 41.147 42.353 -1.206 RESID 46 (L): H 7.548 7.548 7.386 0.162 RESID 47 (K): N 116.693 116.693 120.793 -4.100 RESID 47 (K): HA 4.177 4.177 4.358 -0.181 RESID 47 (K): CA 57.459 57.459 55.908 1.551 RESID 47 (K): CB 32.785 32.785 32.400 0.385 RESID 47 (K): H 8.586 8.586 8.447 0.139 RESID 48 (T): N 107.567 107.567 113.049 -5.482 RESID 48 (T): HA 5.013 5.013 4.753 0.260 RESID 48 (T): CA 57.421 57.421 58.597 -1.176 RESID 48 (T): CB 69.457 69.457 69.056 0.401 RESID 48 (T): H 7.459 7.459 7.621 -0.162 RESID 49 (P): HA 4.336 4.336 4.188 0.148 RESID 49 (P): CA 64.167 64.167 65.334 -1.167 RESID 49 (P): CB 31.248 31.248 31.732 -0.484 RESID 50 (E): N 117.217 117.217 117.029 0.188 RESID 50 (E): HA 3.818 3.818 4.087 -0.269 RESID 50 (E): CA 60.106 60.106 59.824 0.282 RESID 50 (E): CB 28.104 28.104 28.895 -0.791 RESID 50 (E): H 9.036 9.036 8.829 0.207 RESID 51 (E): N 117.482 117.482 119.596 -2.114 RESID 51 (E): HA 3.911 3.911 4.154 -0.243 RESID 51 (E): CA 58.607 58.607 58.938 -0.331 RESID 51 (E): CB 30.604 30.604 29.295 1.309 RESID 51 (E): H 7.561 7.561 7.833 -0.272 RESID 52 (Q): N 118.967 118.967 119.182 -0.215 RESID 52 (Q): HA 3.789 3.789 3.939 -0.150 RESID 52 (Q): CA 58.970 58.970 59.113 -0.143 RESID 52 (Q): CB 27.522 27.522 28.670 -1.148 RESID 52 (Q): H 8.125 8.125 8.058 0.067 RESID 53 (A): N 119.946 119.946 121.581 -1.635 RESID 53 (A): HA 3.747 3.747 4.040 -0.293 RESID 53 (A): CA 54.759 54.759 55.006 -0.247 RESID 53 (A): CB 18.354 18.354 18.266 0.088 RESID 53 (A): H 8.698 8.698 7.737 0.961 RESID 54 (K): N 115.558 115.558 117.492 -1.934 RESID 54 (K): HA 3.692 3.692 4.010 -0.318 RESID 54 (K): CA 59.136 59.136 59.378 -0.242 RESID 54 (K): CB 31.793 31.793 32.218 -0.425 RESID 54 (K): H 7.647 7.647 7.675 -0.028 RESID 55 (K): N 119.514 119.514 119.202 0.312 RESID 55 (K): HA 3.852 3.852 4.213 -0.361 RESID 55 (K): CA 56.369 56.369 58.750 -2.381 RESID 55 (K): CB 30.101 30.101 32.377 -2.276 RESID 55 (K): H 7.593 7.593 7.922 -0.329 RESID 56 (L): N 118.162 118.162 121.048 -2.886 RESID 56 (L): HA 3.835 3.835 4.125 -0.290 RESID 56 (L): CA 57.881 57.881 57.753 0.128 RESID 56 (L): CB 41.062 41.062 42.157 -1.095 RESID 56 (L): H 8.035 8.035 7.182 0.853 RESID 57 (I): N 116.360 116.360 118.725 -2.365 RESID 57 (I): HA 3.532 3.532 3.586 -0.054 RESID 57 (I): CA 62.607 62.607 65.647 -3.040 RESID 57 (I): CB 35.192 35.192 37.680 -2.488 RESID 57 (I): H 7.769 7.769 7.682 0.087 RESID 58 (D): N 121.683 121.683 119.893 1.790 RESID 58 (D): HA 4.236 4.236 4.487 -0.251 RESID 58 (D): CA 57.080 57.080 57.757 -0.677 RESID 58 (D): CB 39.997 39.997 40.697 -0.700 RESID 58 (D): H 7.859 7.859 8.020 -0.161 RESID 59 (F): N 115.587 115.587 118.906 -3.319 RESID 59 (F): HA 4.450 4.450 4.292 0.158 RESID 59 (F): CA 57.353 57.353 61.462 -4.109 RESID 59 (F): CB 36.750 36.750 39.945 -3.195 RESID 59 (F): H 7.968 7.968 7.627 0.341 RESID 60 (I): N 117.997 117.997 114.788 3.209 RESID 60 (I): HA 3.784 3.784 4.209 -0.425 RESID 60 (I): CA 63.825 63.825 63.158 0.667 RESID 60 (I): CB 37.937 37.937 38.149 -0.212 RESID 60 (I): H 7.787 7.787 7.646 0.141 RESID 61 (L): HA 4.133 4.133 4.321 -0.188 RESID 61 (L): CA 55.461 55.461 55.472 -0.011 RESID 61 (L): CB 39.989 39.989 42.361 -2.372 N HA C CA CB H RESID 3 (P): ----- -0.150 ----- 0.169 -1.180 ----- RESID 4 (E): 0.243 -0.178 ----- 0.649 -1.201 0.322 RESID 5 (Q): 2.199 -0.686 ----- 0.600 -1.427 0.060 RESID 6 (R): 0.832 -0.104 ----- 0.642 -0.986 0.527 RESID 7 (E): -0.302 -0.088 ----- -0.667 -1.090 0.205 RESID 8 (F): 2.208 0.045 ----- -1.687 0.085 -0.052 RESID 9 (L): -2.441 -0.113 ----- -1.910 -0.907 -0.300 RESID 10 (P): ----- -0.270 ----- 0.921 -0.631 ----- RESID 11 (E): -0.670 -0.343 ----- 1.252 -2.563 0.388 RESID 12 (I): 2.280 -0.739 ----- 0.669 -0.581 -0.235 RESID 13 (L): -0.470 -0.344 ----- -0.438 0.270 0.003 RESID 14 (A): -2.408 -0.062 ----- -0.657 -1.116 0.256 RESID 15 (E): 0.651 -0.088 ----- -0.536 -1.221 -0.828 RESID 16 (I): -2.427 -0.450 ----- 1.412 -1.217 0.169 RESID 17 (I): -3.758 -0.080 ----- -1.479 -0.234 0.662 RESID 18 (A): -0.860 -0.132 ----- 0.386 -0.615 -0.005 RESID 19 (N): -4.678 0.162 ----- 0.746 0.808 -0.425 RESID 20 (L): -1.311 0.083 ----- -1.120 -0.849 0.837 RESID 21 (D): -5.138 0.078 ----- -2.398 -1.022 -0.405 RESID 22 (P): ----- -0.236 ----- -0.507 -0.424 ----- RESID 23 (T): -1.881 -0.271 ----- -0.128 -0.645 -0.133 RESID 24 (K): -0.138 0.039 ----- -1.330 -1.059 -0.227 RESID 25 (I): 2.895 -0.388 ----- 0.053 -0.676 -0.158 RESID 26 (L): -3.293 -0.203 ----- -0.789 -0.972 0.403 RESID 27 (E): -0.883 -0.190 ----- -0.642 -0.412 0.161 RESID 28 (E): -0.086 -0.027 ----- -1.411 -1.098 -0.152 RESID 29 (L): ----- -0.209 ----- -0.315 -1.331 ----- RESID 30 (L): 3.287 0.061 ----- 0.623 -0.469 0.940 RESID 31 (R): 0.999 -0.070 ----- -0.093 -0.805 0.787 RESID 32 (R): -2.744 0.085 ----- -2.298 -0.627 -0.489 RESID 33 (G): 0.838 ----- ----- 0.186 ----- 0.542 RESID 34 (L): -1.478 -0.119 ----- -1.761 -1.533 0.296 RESID 35 (L): -0.032 -0.140 ----- -1.076 2.331 -0.280 RESID 36 (T): 0.757 -0.064 ----- 0.379 -0.984 0.586 RESID 37 (P): ----- -0.336 ----- 0.049 -0.651 ----- RESID 38 (A): -0.721 -0.114 ----- -0.576 -0.676 -0.464 RESID 39 (E): 1.736 -0.327 ----- -0.464 -0.461 -0.184 RESID 40 (L): -3.480 -0.231 ----- -0.337 -1.235 -0.162 RESID 41 (Q): -0.378 -0.285 ----- -0.984 -0.772 -0.263 RESID 42 (E): -2.865 -0.133 ----- -0.442 -0.480 0.043 RESID 43 (V): -2.661 -0.270 ----- 1.040 -1.052 0.052 RESID 44 (L): 0.797 -0.288 ----- -0.024 -1.546 0.126 RESID 45 (D): -0.899 -0.128 ----- -1.406 -1.209 0.076 RESID 46 (L): 3.127 0.045 ----- -1.134 -1.206 0.162 RESID 47 (K): -4.100 -0.181 ----- 1.551 0.385 0.139 RESID 48 (T): -5.482 0.260 ----- -1.176 0.401 -0.162 RESID 49 (P): ----- 0.148 ----- -1.167 -0.484 ----- RESID 50 (E): 0.188 -0.269 ----- 0.282 -0.791 0.207 RESID 51 (E): -2.114 -0.243 ----- -0.331 1.309 -0.272 RESID 52 (Q): -0.215 -0.150 ----- -0.143 -1.148 0.067 RESID 53 (A): -1.635 -0.293 ----- -0.247 0.088 0.961 RESID 54 (K): -1.934 -0.318 ----- -0.242 -0.425 -0.028 RESID 55 (K): 0.312 -0.361 ----- -2.381 -2.276 -0.329 RESID 56 (L): -2.886 -0.290 ----- 0.128 -1.095 0.853 RESID 57 (I): -2.365 -0.054 ----- -3.040 -2.488 0.087 RESID 58 (D): 1.790 -0.251 ----- -0.677 -0.700 -0.161 RESID 59 (F): -3.319 0.158 ----- -4.109 -3.195 0.341 RESID 60 (I): 3.209 -0.425 ----- 0.667 -0.212 0.141 RESID 61 (L): ----- -0.188 ----- -0.011 -2.372 ----- DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 53 Average Difference: 0.739 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 61 Average Difference: 0.150 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 60 Average Difference: 0.458 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 59 Average Difference: 0.843 +/- 0.921 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 53 Average Difference: -0.106 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.060 2.284 RESID 2 (T): HA 4.607 4.607 4.812 -0.205 RESID 2 (T): CA 59.469 59.469 59.312 0.157 RESID 2 (T): CB 67.629 67.629 70.514 -2.885 RESID 2 (T): H 8.950 8.950 7.673 1.277 RESID 3 (P): HA 4.175 4.175 4.326 -0.151 RESID 3 (P): CA 65.183 65.183 65.114 0.069 RESID 3 (P): CB 30.966 30.966 32.052 -1.086 RESID 4 (E): N 116.437 116.437 116.248 0.189 RESID 4 (E): HA 4.016 4.016 4.268 -0.252 RESID 4 (E): CA 59.826 59.826 59.131 0.695 RESID 4 (E): CB 28.264 28.264 29.455 -1.191 RESID 4 (E): H 8.943 8.943 8.750 0.193 RESID 5 (Q): N 120.183 120.183 119.100 1.083 RESID 5 (Q): HA 3.744 3.744 4.251 -0.507 RESID 5 (Q): CA 59.099 59.099 58.723 0.376 RESID 5 (Q): CB 27.841 27.841 29.115 -1.274 RESID 5 (Q): H 7.708 7.708 7.710 -0.002 RESID 6 (R): N 119.108 119.108 117.877 1.231 RESID 6 (R): HA 4.090 4.090 4.143 -0.053 RESID 6 (R): CA 58.959 58.959 58.298 0.661 RESID 6 (R): CB 29.179 29.179 30.114 -0.935 RESID 6 (R): H 8.391 8.391 7.859 0.532 RESID 7 (E): N 116.726 116.726 117.592 -0.866 RESID 7 (E): HA 4.095 4.095 4.165 -0.070 RESID 7 (E): CA 57.354 57.354 57.577 -0.223 RESID 7 (E): CB 29.141 29.141 30.123 -0.982 RESID 7 (E): H 8.000 8.000 7.640 0.360 RESID 8 (F): N 119.217 119.217 116.486 2.731 RESID 8 (F): HA 4.660 4.660 4.630 0.030 RESID 8 (F): CA 58.055 58.055 58.751 -0.696 RESID 8 (F): CB 40.736 40.736 40.898 -0.162 RESID 8 (F): H 7.706 7.706 7.667 0.039 RESID 9 (L): N 119.532 119.532 121.557 -2.025 RESID 9 (L): HA 3.992 3.992 4.237 -0.244 RESID 9 (L): CA 58.626 58.626 59.972 -1.346 RESID 9 (L): CB 39.294 39.294 39.961 -0.666 RESID 9 (L): H 7.840 7.840 7.778 0.062 RESID 10 (P): HA 4.105 4.105 4.361 -0.256 RESID 10 (P): CA 65.682 65.682 64.366 1.316 RESID 10 (P): CB 30.489 30.489 31.085 -0.596 RESID 11 (E): N 116.603 116.603 116.410 0.193 RESID 11 (E): HA 3.979 3.979 4.349 -0.370 RESID 11 (E): CA 58.338 58.338 57.786 0.552 RESID 11 (E): CB 28.364 28.364 30.598 -2.234 RESID 11 (E): H 8.019 8.019 8.009 0.010 RESID 12 (I): N 120.060 120.060 117.445 2.615 RESID 12 (I): HA 3.322 3.322 4.063 -0.741 RESID 12 (I): CA 64.525 64.525 63.684 0.841 RESID 12 (I): CB 37.118 37.118 37.675 -0.557 RESID 12 (I): H 7.398 7.398 7.308 0.090 RESID 13 (L): N 117.822 117.822 118.445 -0.623 RESID 13 (L): HA 3.701 3.701 4.048 -0.347 RESID 13 (L): CA 57.359 57.359 57.765 -0.406 RESID 13 (L): CB 40.532 40.532 40.277 0.255 RESID 13 (L): H 7.492 7.492 7.479 0.013 RESID 14 (A): N 118.447 118.447 121.419 -2.972 RESID 14 (A): HA 3.951 3.951 4.010 -0.059 RESID 14 (A): CA 54.165 54.165 55.071 -0.906 RESID 14 (A): CB 17.236 17.236 18.125 -0.889 RESID 14 (A): H 8.038 8.038 7.839 0.199 RESID 15 (E): N 117.320 117.320 116.802 0.518 RESID 15 (E): HA 4.092 4.092 4.163 -0.071 RESID 15 (E): CA 57.492 57.492 58.193 -0.701 RESID 15 (E): CB 28.447 28.447 29.621 -1.174 RESID 15 (E): H 7.085 7.085 8.046 -0.961 RESID 16 (I): N 116.223 116.223 118.549 -2.326 RESID 16 (I): HA 3.608 3.608 4.025 -0.417 RESID 16 (I): CA 64.020 64.020 62.657 1.363 RESID 16 (I): CB 37.722 37.722 38.700 -0.978 RESID 16 (I): H 7.331 7.331 7.134 0.197 RESID 17 (I): N 116.602 116.602 120.313 -3.711 RESID 17 (I): HA 3.648 3.648 3.733 -0.085 RESID 17 (I): CA 63.279 63.279 64.729 -1.450 RESID 17 (I): CB 37.459 37.459 37.673 -0.214 RESID 17 (I): H 8.214 8.214 7.546 0.668 RESID 18 (A): N 119.329 119.329 120.178 -0.849 RESID 18 (A): HA 4.180 4.180 4.313 -0.133 RESID 18 (A): CA 53.736 53.736 53.351 0.385 RESID 18 (A): CB 18.574 18.574 19.269 -0.695 RESID 18 (A): H 8.056 8.056 8.094 -0.038 RESID 19 (N): N 110.910 110.910 115.626 -4.716 RESID 19 (N): HA 5.022 5.022 4.898 0.124 RESID 19 (N): CA 53.590 53.590 52.917 0.673 RESID 19 (N): CB 41.094 41.094 40.342 0.752 RESID 19 (N): H 7.295 7.295 7.746 -0.451 RESID 20 (L): N 119.881 119.881 120.825 -0.944 RESID 20 (L): HA 4.723 4.723 4.464 0.259 RESID 20 (L): CA 53.487 53.487 54.640 -1.153 RESID 20 (L): CB 43.809 43.809 44.842 -1.033 RESID 20 (L): H 8.134 8.134 7.290 0.844 RESID 21 (D): N 119.289 119.289 123.948 -4.659 RESID 21 (D): HA 5.115 5.115 5.035 0.080 RESID 21 (D): CA 49.573 49.573 51.741 -2.168 RESID 21 (D): CB 41.252 41.252 41.975 -0.723 RESID 21 (D): H 8.081 8.081 8.326 -0.245 RESID 22 (P): HA 3.936 3.936 4.164 -0.228 RESID 22 (P): CA 64.351 64.351 64.922 -0.571 RESID 22 (P): CB 31.527 31.527 31.739 -0.212 RESID 23 (T): N 109.956 109.956 110.136 -0.180 RESID 23 (T): HA 3.770 3.770 4.063 -0.293 RESID 23 (T): CA 65.649 65.649 65.433 0.216 RESID 23 (T): CB 67.525 67.525 68.551 -1.026 RESID 23 (T): H 8.130 8.130 8.049 0.081 RESID 24 (K): N 121.423 121.423 122.580 -1.157 RESID 24 (K): HA 4.164 4.164 4.160 0.004 RESID 24 (K): CA 57.783 57.783 59.077 -1.294 RESID 24 (K): CB 31.429 31.429 32.560 -1.131 RESID 24 (K): H 7.410 7.410 7.907 -0.497 RESID 25 (I): N 118.727 118.727 115.346 3.381 RESID 25 (I): HA 3.448 3.448 3.899 -0.451 RESID 25 (I): CA 63.939 63.939 63.783 0.156 RESID 25 (I): CB 37.148 37.148 37.814 -0.666 RESID 25 (I): H 7.255 7.255 7.387 -0.132 RESID 26 (L): N 117.967 117.967 121.246 -3.279 RESID 26 (L): HA 3.733 3.733 3.913 -0.180 RESID 26 (L): CA 57.584 57.584 58.320 -0.736 RESID 26 (L): CB 40.870 40.870 41.547 -0.677 RESID 26 (L): H 7.893 7.893 7.580 0.313 RESID 27 (E): N 117.202 117.202 118.742 -1.540 RESID 27 (E): HA 3.796 3.796 3.966 -0.170 RESID 27 (E): CA 58.982 58.982 59.618 -0.636 RESID 27 (E): CB 28.774 28.774 29.317 -0.543 RESID 27 (E): H 7.851 7.851 7.717 0.134 RESID 28 (E): N 119.243 119.243 118.298 0.945 RESID 28 (E): HA 4.127 4.127 4.181 -0.054 RESID 28 (E): CA 57.217 57.217 58.423 -1.206 RESID 28 (E): CB 28.199 28.199 29.539 -1.340 RESID 28 (E): H 7.597 7.597 7.992 -0.395 RESID 29 (L): HA 3.875 3.875 4.137 -0.262 RESID 29 (L): CA 57.442 57.442 57.283 0.159 RESID 29 (L): CB 40.811 40.811 42.038 -1.227 RESID 30 (L): N 121.505 121.505 119.072 2.433 RESID 30 (L): HA 4.115 4.115 4.044 0.071 RESID 30 (L): CA 57.859 57.859 57.496 0.363 RESID 30 (L): CB 41.266 41.266 41.677 -0.411 RESID 30 (L): H 8.508 8.508 7.700 0.808 RESID 31 (R): N 120.484 120.484 118.237 2.247 RESID 31 (R): HA 4.049 4.049 4.116 -0.067 RESID 31 (R): CA 58.469 58.469 58.522 -0.053 RESID 31 (R): CB 29.373 29.373 30.150 -0.777 RESID 31 (R): H 8.274 8.274 7.515 0.759 RESID 32 (R): N 114.502 114.502 117.611 -3.109 RESID 32 (R): HA 4.453 4.453 4.384 0.069 RESID 32 (R): CA 53.662 53.662 56.131 -2.469 RESID 32 (R): CB 29.501 29.501 30.234 -0.733 RESID 32 (R): H 7.291 7.291 7.818 -0.527 RESID 33 (G): N 108.310 108.310 107.595 0.715 RESID 33 (G): CA 45.591 45.591 45.377 0.214 RESID 33 (G): H 8.134 8.134 7.556 0.578 RESID 34 (L): N 117.715 117.715 119.401 -1.686 RESID 34 (L): HA 4.405 4.405 4.509 -0.104 RESID 34 (L): CA 53.328 53.328 55.206 -1.879 RESID 34 (L): CB 41.530 41.530 42.968 -1.438 RESID 34 (L): H 8.121 8.121 7.746 0.375 RESID 35 (L): N 119.920 119.920 120.176 -0.256 RESID 35 (L): HA 4.565 4.565 4.716 -0.151 RESID 35 (L): CA 52.823 52.823 54.000 -1.177 RESID 35 (L): CB 46.726 46.726 44.130 2.596 RESID 35 (L): H 7.219 7.219 7.500 -0.281 RESID 36 (T): N 115.405 115.405 115.693 -0.288 RESID 36 (T): HA 4.743 4.743 4.798 -0.055 RESID 36 (T): CA 59.034 59.034 58.672 0.362 RESID 36 (T): CB 68.143 68.143 69.123 -0.980 RESID 36 (T): H 8.948 8.948 8.380 0.569 RESID 37 (P): HA 4.087 4.087 4.379 -0.292 RESID 37 (P): CA 65.107 65.107 65.172 -0.065 RESID 37 (P): CB 30.837 30.837 31.474 -0.637 RESID 38 (A): N 119.090 119.090 119.654 -0.564 RESID 38 (A): HA 4.100 4.100 4.226 -0.126 RESID 38 (A): CA 54.287 54.287 54.831 -0.544 RESID 38 (A): CB 17.689 17.689 18.371 -0.682 RESID 38 (A): H 7.975 7.975 8.430 -0.455 RESID 39 (E): N 120.475 120.475 118.774 1.701 RESID 39 (E): HA 3.785 3.785 4.116 -0.331 RESID 39 (E): CA 58.284 58.284 58.722 -0.438 RESID 39 (E): CB 29.256 29.256 29.717 -0.461 RESID 39 (E): H 7.592 7.592 7.832 -0.240 RESID 40 (L): N 118.126 118.126 121.581 -3.455 RESID 40 (L): HA 3.827 3.827 4.066 -0.239 RESID 40 (L): CA 58.019 58.019 58.300 -0.281 RESID 40 (L): CB 40.944 40.944 42.158 -1.214 RESID 40 (L): H 7.878 7.878 8.046 -0.168 RESID 41 (Q): N 116.956 116.956 117.801 -0.845 RESID 41 (Q): HA 3.711 3.711 3.976 -0.265 RESID 41 (Q): CA 57.560 57.560 58.929 -1.369 RESID 41 (Q): CB 27.534 27.534 28.302 -0.768 RESID 41 (Q): H 7.957 7.957 8.080 -0.123 RESID 42 (E): N 117.014 117.014 119.375 -2.361 RESID 42 (E): HA 4.035 4.035 4.150 -0.115 RESID 42 (E): CA 58.865 58.865 59.222 -0.357 RESID 42 (E): CB 29.099 29.099 29.216 -0.117 RESID 42 (E): H 7.676 7.676 7.554 0.122 RESID 43 (V): N 116.546 116.546 118.974 -2.428 RESID 43 (V): HA 3.668 3.668 3.878 -0.210 RESID 43 (V): CA 65.594 65.594 65.121 0.473 RESID 43 (V): CB 30.619 30.619 31.903 -1.284 RESID 43 (V): H 7.566 7.566 7.512 0.054 RESID 44 (L): N 118.168 118.168 117.894 0.274 RESID 44 (L): HA 3.945 3.945 4.276 -0.331 RESID 44 (L): CA 56.364 56.364 56.353 0.011 RESID 44 (L): CB 40.548 40.548 42.271 -1.723 RESID 44 (L): H 8.199 8.199 8.091 0.108 RESID 45 (D): N 116.834 116.834 118.190 -1.356 RESID 45 (D): HA 4.478 4.478 4.560 -0.082 RESID 45 (D): CA 54.734 54.734 56.301 -1.567 RESID 45 (D): CB 40.556 40.556 41.847 -1.291 RESID 45 (D): H 7.776 7.776 7.473 0.303 RESID 46 (L): N 121.360 121.360 118.166 3.194 RESID 46 (L): HA 4.442 4.442 4.400 0.042 RESID 46 (L): CA 54.059 54.059 55.284 -1.225 RESID 46 (L): CB 41.147 41.147 42.388 -1.241 RESID 46 (L): H 7.548 7.548 7.398 0.150 RESID 47 (K): N 116.693 116.693 120.257 -3.564 RESID 47 (K): HA 4.177 4.177 4.406 -0.229 RESID 47 (K): CA 57.459 57.459 55.781 1.679 RESID 47 (K): CB 32.785 32.785 32.563 0.222 RESID 47 (K): H 8.586 8.586 8.517 0.069 RESID 48 (T): N 107.567 107.567 113.864 -6.297 RESID 48 (T): HA 5.013 5.013 4.756 0.257 RESID 48 (T): CA 57.421 57.421 58.477 -1.056 RESID 48 (T): CB 69.457 69.457 68.970 0.487 RESID 48 (T): H 7.459 7.459 7.559 -0.100 RESID 49 (P): HA 4.336 4.336 4.172 0.164 RESID 49 (P): CA 64.167 64.167 65.403 -1.236 RESID 49 (P): CB 31.248 31.248 31.791 -0.543 RESID 50 (E): N 117.217 117.217 116.792 0.425 RESID 50 (E): HA 3.818 3.818 3.987 -0.169 RESID 50 (E): CA 60.106 60.106 59.953 0.153 RESID 50 (E): CB 28.104 28.104 29.002 -0.898 RESID 50 (E): H 9.036 9.036 8.808 0.228 RESID 51 (E): N 117.482 117.482 119.599 -2.117 RESID 51 (E): HA 3.911 3.911 4.081 -0.170 RESID 51 (E): CA 58.607 58.607 59.126 -0.519 RESID 51 (E): CB 30.604 30.604 29.387 1.218 RESID 51 (E): H 7.561 7.561 7.755 -0.194 RESID 52 (Q): N 118.967 118.967 119.004 -0.037 RESID 52 (Q): HA 3.789 3.789 3.959 -0.170 RESID 52 (Q): CA 58.970 58.970 59.070 -0.100 RESID 52 (Q): CB 27.522 27.522 28.621 -1.099 RESID 52 (Q): H 8.125 8.125 8.097 0.028 RESID 53 (A): N 119.946 119.946 121.500 -1.554 RESID 53 (A): HA 3.747 3.747 3.964 -0.217 RESID 53 (A): CA 54.759 54.759 55.144 -0.385 RESID 53 (A): CB 18.354 18.354 18.224 0.131 RESID 53 (A): H 8.698 8.698 7.748 0.950 RESID 54 (K): N 115.558 115.558 117.847 -2.289 RESID 54 (K): HA 3.692 3.692 3.989 -0.297 RESID 54 (K): CA 59.136 59.136 59.514 -0.378 RESID 54 (K): CB 31.793 31.793 32.216 -0.423 RESID 54 (K): H 7.647 7.647 7.589 0.058 RESID 55 (K): N 119.514 119.514 119.283 0.231 RESID 55 (K): HA 3.852 3.852 4.184 -0.333 RESID 55 (K): CA 56.369 56.369 58.733 -2.364 RESID 55 (K): CB 30.101 30.101 32.229 -2.128 RESID 55 (K): H 7.593 7.593 7.920 -0.327 RESID 56 (L): N 118.162 118.162 121.352 -3.190 RESID 56 (L): HA 3.835 3.835 4.080 -0.245 RESID 56 (L): CA 57.881 57.881 58.066 -0.185 RESID 56 (L): CB 41.062 41.062 42.190 -1.128 RESID 56 (L): H 8.035 8.035 7.441 0.594 RESID 57 (I): N 116.360 116.360 118.888 -2.528 RESID 57 (I): HA 3.532 3.532 3.585 -0.053 RESID 57 (I): CA 62.607 62.607 65.740 -3.134 RESID 57 (I): CB 35.192 35.192 37.680 -2.488 RESID 57 (I): H 7.769 7.769 7.815 -0.046 RESID 58 (D): N 121.683 121.683 120.118 1.565 RESID 58 (D): HA 4.236 4.236 4.500 -0.264 RESID 58 (D): CA 57.080 57.080 57.924 -0.844 RESID 58 (D): CB 39.997 39.997 40.736 -0.739 RESID 58 (D): H 7.859 7.859 8.066 -0.207 RESID 59 (F): N 115.587 115.587 117.700 -2.113 RESID 59 (F): HA 4.450 4.450 4.321 0.129 RESID 59 (F): CA 57.353 57.353 61.249 -3.896 RESID 59 (F): CB 36.750 36.750 40.019 -3.269 RESID 59 (F): H 7.968 7.968 7.331 0.637 RESID 60 (I): N 117.997 117.997 115.849 2.148 RESID 60 (I): HA 3.784 3.784 4.189 -0.405 RESID 60 (I): CA 63.825 63.825 63.386 0.439 RESID 60 (I): CB 37.937 37.937 37.928 0.009 RESID 60 (I): H 7.787 7.787 7.686 0.101 RESID 61 (L): HA 4.133 4.133 4.224 -0.091 RESID 61 (L): CA 55.461 55.461 56.080 -0.619 RESID 61 (L): CB 39.989 39.989 42.115 -2.126 N HA C CA CB H RESID 3 (P): ----- -0.151 ----- 0.069 -1.086 ----- RESID 4 (E): 0.189 -0.252 ----- 0.695 -1.191 0.193 RESID 5 (Q): 1.083 -0.507 ----- 0.376 -1.274 -0.002 RESID 6 (R): 1.231 -0.053 ----- 0.661 -0.935 0.532 RESID 7 (E): -0.866 -0.070 ----- -0.223 -0.982 0.360 RESID 8 (F): 2.731 0.030 ----- -0.696 -0.162 0.039 RESID 9 (L): -2.025 -0.244 ----- -1.346 -0.666 0.062 RESID 10 (P): ----- -0.256 ----- 1.316 -0.596 ----- RESID 11 (E): 0.193 -0.370 ----- 0.552 -2.234 0.010 RESID 12 (I): 2.615 -0.741 ----- 0.841 -0.557 0.090 RESID 13 (L): -0.623 -0.347 ----- -0.406 0.255 0.013 RESID 14 (A): -2.972 -0.059 ----- -0.906 -0.889 0.199 RESID 15 (E): 0.518 -0.071 ----- -0.701 -1.174 -0.961 RESID 16 (I): -2.326 -0.417 ----- 1.363 -0.978 0.197 RESID 17 (I): -3.711 -0.085 ----- -1.450 -0.214 0.668 RESID 18 (A): -0.849 -0.133 ----- 0.385 -0.695 -0.038 RESID 19 (N): -4.716 0.124 ----- 0.673 0.752 -0.451 RESID 20 (L): -0.944 0.259 ----- -1.153 -1.033 0.844 RESID 21 (D): -4.659 0.080 ----- -2.168 -0.723 -0.245 RESID 22 (P): ----- -0.228 ----- -0.571 -0.212 ----- RESID 23 (T): -0.180 -0.293 ----- 0.216 -1.026 0.081 RESID 24 (K): -1.157 0.004 ----- -1.294 -1.131 -0.497 RESID 25 (I): 3.381 -0.451 ----- 0.156 -0.666 -0.132 RESID 26 (L): -3.279 -0.180 ----- -0.736 -0.677 0.313 RESID 27 (E): -1.540 -0.170 ----- -0.636 -0.543 0.134 RESID 28 (E): 0.945 -0.054 ----- -1.206 -1.340 -0.395 RESID 29 (L): ----- -0.262 ----- 0.159 -1.227 ----- RESID 30 (L): 2.433 0.071 ----- 0.363 -0.411 0.808 RESID 31 (R): 2.247 -0.067 ----- -0.053 -0.777 0.759 RESID 32 (R): -3.109 0.069 ----- -2.469 -0.733 -0.527 RESID 33 (G): 0.715 ----- ----- 0.214 ----- 0.578 RESID 34 (L): -1.686 -0.104 ----- -1.879 -1.438 0.375 RESID 35 (L): -0.256 -0.151 ----- -1.177 2.596 -0.281 RESID 36 (T): -0.288 -0.055 ----- 0.362 -0.980 0.569 RESID 37 (P): ----- -0.292 ----- -0.065 -0.637 ----- RESID 38 (A): -0.564 -0.126 ----- -0.544 -0.682 -0.455 RESID 39 (E): 1.701 -0.331 ----- -0.438 -0.461 -0.240 RESID 40 (L): -3.455 -0.239 ----- -0.281 -1.214 -0.168 RESID 41 (Q): -0.845 -0.265 ----- -1.369 -0.768 -0.123 RESID 42 (E): -2.361 -0.115 ----- -0.357 -0.117 0.122 RESID 43 (V): -2.428 -0.210 ----- 0.473 -1.284 0.054 RESID 44 (L): 0.274 -0.331 ----- 0.011 -1.723 0.108 RESID 45 (D): -1.356 -0.082 ----- -1.567 -1.291 0.303 RESID 46 (L): 3.194 0.042 ----- -1.225 -1.241 0.150 RESID 47 (K): -3.564 -0.229 ----- 1.679 0.222 0.069 RESID 48 (T): -6.297 0.257 ----- -1.056 0.487 -0.100 RESID 49 (P): ----- 0.164 ----- -1.236 -0.543 ----- RESID 50 (E): 0.425 -0.169 ----- 0.153 -0.898 0.228 RESID 51 (E): -2.117 -0.170 ----- -0.519 1.218 -0.194 RESID 52 (Q): -0.037 -0.170 ----- -0.100 -1.099 0.028 RESID 53 (A): -1.554 -0.217 ----- -0.385 0.131 0.950 RESID 54 (K): -2.289 -0.297 ----- -0.378 -0.423 0.058 RESID 55 (K): 0.231 -0.333 ----- -2.364 -2.128 -0.327 RESID 56 (L): -3.190 -0.245 ----- -0.185 -1.128 0.594 RESID 57 (I): -2.528 -0.053 ----- -3.134 -2.488 -0.046 RESID 58 (D): 1.565 -0.264 ----- -0.844 -0.739 -0.207 RESID 59 (F): -2.113 0.129 ----- -3.896 -3.269 0.637 RESID 60 (I): 2.148 -0.405 ----- 0.439 0.009 0.101 RESID 61 (L): ----- -0.091 ----- -0.619 -2.126 ----- DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 53 Average Difference: 0.751 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 61 Average Difference: 0.141 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 60 Average Difference: 0.472 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 59 Average Difference: 0.814 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 53 Average Difference: -0.115 +/- 0.419 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 113.745 2.599 RESID 2 (T): HA 4.607 4.607 4.818 -0.211 RESID 2 (T): CA 59.469 59.469 59.249 0.220 RESID 2 (T): CB 67.629 67.629 70.334 -2.705 RESID 2 (T): H 8.950 8.950 7.705 1.245 RESID 3 (P): HA 4.175 4.175 4.299 -0.124 RESID 3 (P): CA 65.183 65.183 65.051 0.132 RESID 3 (P): CB 30.966 30.966 32.168 -1.202 RESID 4 (E): N 116.437 116.437 116.998 -0.561 RESID 4 (E): HA 4.016 4.016 4.364 -0.348 RESID 4 (E): CA 59.826 59.826 59.808 0.018 RESID 4 (E): CB 28.264 28.264 29.210 -0.946 RESID 4 (E): H 8.943 8.943 8.916 0.027 RESID 5 (Q): N 120.183 120.183 118.460 1.723 RESID 5 (Q): HA 3.744 3.744 4.543 -0.799 RESID 5 (Q): CA 59.099 59.099 58.434 0.665 RESID 5 (Q): CB 27.841 27.841 29.282 -1.440 RESID 5 (Q): H 7.708 7.708 7.692 0.016 RESID 6 (R): N 119.108 119.108 118.700 0.408 RESID 6 (R): HA 4.090 4.090 4.159 -0.069 RESID 6 (R): CA 58.959 58.959 58.699 0.260 RESID 6 (R): CB 29.179 29.179 30.325 -1.146 RESID 6 (R): H 8.391 8.391 8.138 0.253 RESID 7 (E): N 116.726 116.726 118.337 -1.611 RESID 7 (E): HA 4.095 4.095 4.267 -0.172 RESID 7 (E): CA 57.354 57.354 58.486 -1.132 RESID 7 (E): CB 29.141 29.141 30.160 -1.019 RESID 7 (E): H 8.000 8.000 7.889 0.111 RESID 8 (F): N 119.217 119.217 117.442 1.775 RESID 8 (F): HA 4.660 4.660 4.661 -0.001 RESID 8 (F): CA 58.055 58.055 59.370 -1.315 RESID 8 (F): CB 40.736 40.736 39.620 1.116 RESID 8 (F): H 7.706 7.706 8.078 -0.372 RESID 9 (L): N 119.532 119.532 121.984 -2.452 RESID 9 (L): HA 3.992 3.992 4.353 -0.361 RESID 9 (L): CA 58.626 58.626 59.088 -0.462 RESID 9 (L): CB 39.294 39.294 40.312 -1.018 RESID 9 (L): H 7.840 7.840 7.528 0.312 RESID 10 (P): HA 4.105 4.105 4.298 -0.193 RESID 10 (P): CA 65.682 65.682 65.099 0.583 RESID 10 (P): CB 30.489 30.489 31.134 -0.645 RESID 11 (E): N 116.603 116.603 116.827 -0.224 RESID 11 (E): HA 3.979 3.979 4.189 -0.210 RESID 11 (E): CA 58.338 58.338 58.719 -0.381 RESID 11 (E): CB 28.364 28.364 29.852 -1.488 RESID 11 (E): H 8.019 8.019 8.506 -0.487 RESID 12 (I): N 120.060 120.060 117.326 2.734 RESID 12 (I): HA 3.322 3.322 4.032 -0.710 RESID 12 (I): CA 64.525 64.525 63.029 1.496 RESID 12 (I): CB 37.118 37.118 37.706 -0.588 RESID 12 (I): H 7.398 7.398 7.342 0.056 RESID 13 (L): N 117.822 117.822 120.850 -3.028 RESID 13 (L): HA 3.701 3.701 3.895 -0.194 RESID 13 (L): CA 57.359 57.359 58.138 -0.779 RESID 13 (L): CB 40.532 40.532 41.637 -1.105 RESID 13 (L): H 7.492 7.492 7.677 -0.185 RESID 14 (A): N 118.447 118.447 119.712 -1.265 RESID 14 (A): HA 3.951 3.951 4.014 -0.063 RESID 14 (A): CA 54.165 54.165 55.022 -0.857 RESID 14 (A): CB 17.236 17.236 18.178 -0.942 RESID 14 (A): H 8.038 8.038 7.666 0.372 RESID 15 (E): N 117.320 117.320 116.628 0.692 RESID 15 (E): HA 4.092 4.092 4.179 -0.087 RESID 15 (E): CA 57.492 57.492 57.986 -0.494 RESID 15 (E): CB 28.447 28.447 29.744 -1.297 RESID 15 (E): H 7.085 7.085 7.867 -0.782 RESID 16 (I): N 116.223 116.223 118.598 -2.375 RESID 16 (I): HA 3.608 3.608 4.075 -0.467 RESID 16 (I): CA 64.020 64.020 62.428 1.591 RESID 16 (I): CB 37.722 37.722 39.158 -1.436 RESID 16 (I): H 7.331 7.331 7.180 0.151 RESID 17 (I): N 116.602 116.602 119.777 -3.175 RESID 17 (I): HA 3.648 3.648 3.783 -0.135 RESID 17 (I): CA 63.279 63.279 64.832 -1.553 RESID 17 (I): CB 37.459 37.459 38.022 -0.563 RESID 17 (I): H 8.214 8.214 7.460 0.754 RESID 18 (A): N 119.329 119.329 120.328 -0.999 RESID 18 (A): HA 4.180 4.180 4.340 -0.160 RESID 18 (A): CA 53.736 53.736 53.334 0.402 RESID 18 (A): CB 18.574 18.574 19.277 -0.703 RESID 18 (A): H 8.056 8.056 7.774 0.282 RESID 19 (N): N 110.910 110.910 115.634 -4.724 RESID 19 (N): HA 5.022 5.022 4.857 0.165 RESID 19 (N): CA 53.590 53.590 52.878 0.712 RESID 19 (N): CB 41.094 41.094 39.945 1.149 RESID 19 (N): H 7.295 7.295 7.801 -0.506 RESID 20 (L): N 119.881 119.881 120.485 -0.604 RESID 20 (L): HA 4.723 4.723 4.583 0.140 RESID 20 (L): CA 53.487 53.487 54.681 -1.194 RESID 20 (L): CB 43.809 43.809 45.271 -1.462 RESID 20 (L): H 8.134 8.134 7.369 0.765 RESID 21 (D): N 119.289 119.289 123.976 -4.687 RESID 21 (D): HA 5.115 5.115 5.069 0.046 RESID 21 (D): CA 49.573 49.573 51.925 -2.352 RESID 21 (D): CB 41.252 41.252 42.805 -1.553 RESID 21 (D): H 8.081 8.081 8.455 -0.374 RESID 22 (P): HA 3.936 3.936 4.247 -0.311 RESID 22 (P): CA 64.351 64.351 64.797 -0.446 RESID 22 (P): CB 31.527 31.527 31.839 -0.312 RESID 23 (T): N 109.956 109.956 110.665 -0.709 RESID 23 (T): HA 3.770 3.770 4.145 -0.375 RESID 23 (T): CA 65.649 65.649 65.701 -0.052 RESID 23 (T): CB 67.525 67.525 68.221 -0.696 RESID 23 (T): H 8.130 8.130 8.266 -0.136 RESID 24 (K): N 121.423 121.423 122.184 -0.761 RESID 24 (K): HA 4.164 4.164 4.236 -0.072 RESID 24 (K): CA 57.783 57.783 58.777 -0.994 RESID 24 (K): CB 31.429 31.429 32.683 -1.254 RESID 24 (K): H 7.410 7.410 7.636 -0.226 RESID 25 (I): N 118.727 118.727 115.533 3.194 RESID 25 (I): HA 3.448 3.448 4.201 -0.753 RESID 25 (I): CA 63.939 63.939 63.206 0.733 RESID 25 (I): CB 37.148 37.148 37.977 -0.829 RESID 25 (I): H 7.255 7.255 7.420 -0.165 RESID 26 (L): N 117.967 117.967 121.800 -3.833 RESID 26 (L): HA 3.733 3.733 3.876 -0.143 RESID 26 (L): CA 57.584 57.584 58.612 -1.028 RESID 26 (L): CB 40.870 40.870 41.742 -0.872 RESID 26 (L): H 7.893 7.893 7.618 0.275 RESID 27 (E): N 117.202 117.202 117.890 -0.688 RESID 27 (E): HA 3.796 3.796 3.929 -0.133 RESID 27 (E): CA 58.982 58.982 59.553 -0.571 RESID 27 (E): CB 28.774 28.774 29.267 -0.492 RESID 27 (E): H 7.851 7.851 8.129 -0.278 RESID 28 (E): N 119.243 119.243 119.468 -0.225 RESID 28 (E): HA 4.127 4.127 4.124 0.003 RESID 28 (E): CA 57.217 57.217 58.898 -1.681 RESID 28 (E): CB 28.199 28.199 29.301 -1.102 RESID 28 (E): H 7.597 7.597 7.605 -0.008 RESID 29 (L): HA 3.875 3.875 3.939 -0.064 RESID 29 (L): CA 57.442 57.442 58.056 -0.614 RESID 29 (L): CB 40.811 40.811 42.061 -1.250 RESID 30 (L): N 121.505 121.505 118.495 3.010 RESID 30 (L): HA 4.115 4.115 4.041 0.074 RESID 30 (L): CA 57.859 57.859 57.249 0.610 RESID 30 (L): CB 41.266 41.266 41.633 -0.367 RESID 30 (L): H 8.508 8.508 7.850 0.658 RESID 31 (R): N 120.484 120.484 119.124 1.360 RESID 31 (R): HA 4.049 4.049 4.112 -0.063 RESID 31 (R): CA 58.469 58.469 58.315 0.154 RESID 31 (R): CB 29.373 29.373 30.090 -0.717 RESID 31 (R): H 8.274 8.274 7.572 0.702 RESID 32 (R): N 114.502 114.502 116.771 -2.269 RESID 32 (R): HA 4.453 4.453 4.401 0.052 RESID 32 (R): CA 53.662 53.662 55.821 -2.159 RESID 32 (R): CB 29.501 29.501 30.509 -1.008 RESID 32 (R): H 7.291 7.291 7.646 -0.355 RESID 33 (G): N 108.310 108.310 107.567 0.743 RESID 33 (G): CA 45.591 45.591 45.357 0.234 RESID 33 (G): H 8.134 8.134 7.686 0.448 RESID 34 (L): N 117.715 117.715 119.195 -1.480 RESID 34 (L): HA 4.405 4.405 4.460 -0.055 RESID 34 (L): CA 53.328 53.328 55.126 -1.798 RESID 34 (L): CB 41.530 41.530 43.139 -1.609 RESID 34 (L): H 8.121 8.121 8.052 0.069 RESID 35 (L): N 119.920 119.920 119.387 0.533 RESID 35 (L): HA 4.565 4.565 4.536 0.029 RESID 35 (L): CA 52.823 52.823 53.869 -1.046 RESID 35 (L): CB 46.726 46.726 44.010 2.716 RESID 35 (L): H 7.219 7.219 7.522 -0.303 RESID 36 (T): N 115.405 115.405 114.677 0.728 RESID 36 (T): HA 4.743 4.743 4.861 -0.118 RESID 36 (T): CA 59.034 59.034 57.884 1.150 RESID 36 (T): CB 68.143 68.143 69.363 -1.220 RESID 36 (T): H 8.948 8.948 8.192 0.756 RESID 37 (P): HA 4.087 4.087 4.267 -0.180 RESID 37 (P): CA 65.107 65.107 65.231 -0.124 RESID 37 (P): CB 30.837 30.837 31.464 -0.627 RESID 38 (A): N 119.090 119.090 120.459 -1.369 RESID 38 (A): HA 4.100 4.100 4.166 -0.066 RESID 38 (A): CA 54.287 54.287 54.886 -0.599 RESID 38 (A): CB 17.689 17.689 18.386 -0.697 RESID 38 (A): H 7.975 7.975 8.290 -0.315 RESID 39 (E): N 120.475 120.475 118.817 1.658 RESID 39 (E): HA 3.785 3.785 3.972 -0.187 RESID 39 (E): CA 58.284 58.284 58.259 0.025 RESID 39 (E): CB 29.256 29.256 29.219 0.037 RESID 39 (E): H 7.592 7.592 7.564 0.028 RESID 40 (L): N 118.126 118.126 121.399 -3.273 RESID 40 (L): HA 3.827 3.827 3.842 -0.015 RESID 40 (L): CA 58.019 58.019 58.180 -0.161 RESID 40 (L): CB 40.944 40.944 42.105 -1.161 RESID 40 (L): H 7.878 7.878 8.271 -0.393 RESID 41 (Q): N 116.956 116.956 116.875 0.081 RESID 41 (Q): HA 3.711 3.711 3.918 -0.207 RESID 41 (Q): CA 57.560 57.560 58.742 -1.182 RESID 41 (Q): CB 27.534 27.534 28.281 -0.747 RESID 41 (Q): H 7.957 7.957 7.931 0.026 RESID 42 (E): N 117.014 117.014 119.179 -2.165 RESID 42 (E): HA 4.035 4.035 4.158 -0.123 RESID 42 (E): CA 58.865 58.865 59.185 -0.320 RESID 42 (E): CB 29.099 29.099 29.804 -0.705 RESID 42 (E): H 7.676 7.676 7.789 -0.113 RESID 43 (V): N 116.546 116.546 119.305 -2.759 RESID 43 (V): HA 3.668 3.668 3.896 -0.228 RESID 43 (V): CA 65.594 65.594 64.969 0.626 RESID 43 (V): CB 30.619 30.619 31.929 -1.310 RESID 43 (V): H 7.566 7.566 7.528 0.038 RESID 44 (L): N 118.168 118.168 118.525 -0.357 RESID 44 (L): HA 3.945 3.945 4.271 -0.326 RESID 44 (L): CA 56.364 56.364 56.185 0.179 RESID 44 (L): CB 40.548 40.548 42.257 -1.709 RESID 44 (L): H 8.199 8.199 8.151 0.048 RESID 45 (D): N 116.834 116.834 118.822 -1.988 RESID 45 (D): HA 4.478 4.478 4.548 -0.070 RESID 45 (D): CA 54.734 54.734 56.615 -1.881 RESID 45 (D): CB 40.556 40.556 41.614 -1.058 RESID 45 (D): H 7.776 7.776 7.396 0.380 RESID 46 (L): N 121.360 121.360 117.333 4.027 RESID 46 (L): HA 4.442 4.442 4.366 0.076 RESID 46 (L): CA 54.059 54.059 55.225 -1.166 RESID 46 (L): CB 41.147 41.147 42.520 -1.373 RESID 46 (L): H 7.548 7.548 7.416 0.132 RESID 47 (K): N 116.693 116.693 120.379 -3.686 RESID 47 (K): HA 4.177 4.177 4.443 -0.266 RESID 47 (K): CA 57.459 57.459 56.033 1.426 RESID 47 (K): CB 32.785 32.785 32.394 0.391 RESID 47 (K): H 8.586 8.586 8.543 0.043 RESID 48 (T): N 107.567 107.567 113.768 -6.201 RESID 48 (T): HA 5.013 5.013 4.763 0.250 RESID 48 (T): CA 57.421 57.421 58.443 -1.022 RESID 48 (T): CB 69.457 69.457 68.979 0.478 RESID 48 (T): H 7.459 7.459 7.562 -0.103 RESID 49 (P): HA 4.336 4.336 4.166 0.170 RESID 49 (P): CA 64.167 64.167 65.460 -1.293 RESID 49 (P): CB 31.248 31.248 31.789 -0.541 RESID 50 (E): N 117.217 117.217 116.405 0.812 RESID 50 (E): HA 3.818 3.818 3.966 -0.148 RESID 50 (E): CA 60.106 60.106 59.883 0.223 RESID 50 (E): CB 28.104 28.104 28.980 -0.876 RESID 50 (E): H 9.036 9.036 8.864 0.172 RESID 51 (E): N 117.482 117.482 119.551 -2.069 RESID 51 (E): HA 3.911 3.911 4.075 -0.164 RESID 51 (E): CA 58.607 58.607 59.003 -0.396 RESID 51 (E): CB 30.604 30.604 29.404 1.200 RESID 51 (E): H 7.561 7.561 7.693 -0.132 RESID 52 (Q): N 118.967 118.967 119.230 -0.263 RESID 52 (Q): HA 3.789 3.789 3.985 -0.196 RESID 52 (Q): CA 58.970 58.970 59.231 -0.261 RESID 52 (Q): CB 27.522 27.522 28.628 -1.106 RESID 52 (Q): H 8.125 8.125 8.098 0.026 RESID 53 (A): N 119.946 119.946 121.263 -1.317 RESID 53 (A): HA 3.747 3.747 3.971 -0.224 RESID 53 (A): CA 54.759 54.759 55.147 -0.388 RESID 53 (A): CB 18.354 18.354 18.272 0.082 RESID 53 (A): H 8.698 8.698 7.726 0.972 RESID 54 (K): N 115.558 115.558 118.249 -2.691 RESID 54 (K): HA 3.692 3.692 3.929 -0.237 RESID 54 (K): CA 59.136 59.136 59.461 -0.325 RESID 54 (K): CB 31.793 31.793 32.344 -0.551 RESID 54 (K): H 7.647 7.647 7.678 -0.031 RESID 55 (K): N 119.514 119.514 119.572 -0.058 RESID 55 (K): HA 3.852 3.852 3.851 0.001 RESID 55 (K): CA 56.369 56.369 59.009 -2.640 RESID 55 (K): CB 30.101 30.101 32.194 -2.092 RESID 55 (K): H 7.593 7.593 7.903 -0.310 RESID 56 (L): N 118.162 118.162 121.109 -2.947 RESID 56 (L): HA 3.835 3.835 4.136 -0.301 RESID 56 (L): CA 57.881 57.881 58.594 -0.714 RESID 56 (L): CB 41.062 41.062 42.182 -1.120 RESID 56 (L): H 8.035 8.035 7.565 0.470 RESID 57 (I): N 116.360 116.360 118.029 -1.669 RESID 57 (I): HA 3.532 3.532 3.572 -0.040 RESID 57 (I): CA 62.607 62.607 65.350 -2.743 RESID 57 (I): CB 35.192 35.192 37.529 -2.337 RESID 57 (I): H 7.769 7.769 7.861 -0.092 RESID 58 (D): N 121.683 121.683 120.209 1.474 RESID 58 (D): HA 4.236 4.236 4.401 -0.165 RESID 58 (D): CA 57.080 57.080 57.709 -0.629 RESID 58 (D): CB 39.997 39.997 40.544 -0.547 RESID 58 (D): H 7.859 7.859 7.782 0.077 RESID 59 (F): N 115.587 115.587 117.085 -1.498 RESID 59 (F): HA 4.450 4.450 4.424 0.026 RESID 59 (F): CA 57.353 57.353 59.772 -2.419 RESID 59 (F): CB 36.750 36.750 39.417 -2.667 RESID 59 (F): H 7.968 7.968 7.668 0.300 RESID 60 (I): N 117.997 117.997 114.855 3.142 RESID 60 (I): HA 3.784 3.784 4.213 -0.429 RESID 60 (I): CA 63.825 63.825 62.570 1.255 RESID 60 (I): CB 37.937 37.937 38.127 -0.190 RESID 60 (I): H 7.787 7.787 7.628 0.159 RESID 61 (L): HA 4.133 4.133 4.247 -0.114 RESID 61 (L): CA 55.461 55.461 56.055 -0.594 RESID 61 (L): CB 39.989 39.989 42.143 -2.154 N HA C CA CB H RESID 3 (P): ----- -0.124 ----- 0.132 -1.202 ----- RESID 4 (E): -0.561 -0.348 ----- 0.018 -0.946 0.027 RESID 5 (Q): 1.723 -0.799 ----- 0.665 -1.440 0.016 RESID 6 (R): 0.408 -0.069 ----- 0.260 -1.146 0.253 RESID 7 (E): -1.611 -0.172 ----- -1.132 -1.019 0.111 RESID 8 (F): 1.775 -0.001 ----- -1.315 1.116 -0.372 RESID 9 (L): -2.452 -0.361 ----- -0.462 -1.018 0.312 RESID 10 (P): ----- -0.193 ----- 0.583 -0.645 ----- RESID 11 (E): -0.224 -0.210 ----- -0.381 -1.488 -0.487 RESID 12 (I): 2.734 -0.710 ----- 1.496 -0.588 0.056 RESID 13 (L): -3.028 -0.194 ----- -0.779 -1.105 -0.185 RESID 14 (A): -1.265 -0.063 ----- -0.857 -0.942 0.372 RESID 15 (E): 0.692 -0.087 ----- -0.494 -1.297 -0.782 RESID 16 (I): -2.375 -0.467 ----- 1.591 -1.436 0.151 RESID 17 (I): -3.175 -0.135 ----- -1.553 -0.563 0.754 RESID 18 (A): -0.999 -0.160 ----- 0.402 -0.703 0.282 RESID 19 (N): -4.724 0.165 ----- 0.712 1.149 -0.506 RESID 20 (L): -0.604 0.140 ----- -1.194 -1.462 0.765 RESID 21 (D): -4.687 0.046 ----- -2.352 -1.553 -0.374 RESID 22 (P): ----- -0.311 ----- -0.446 -0.312 ----- RESID 23 (T): -0.709 -0.375 ----- -0.052 -0.696 -0.136 RESID 24 (K): -0.761 -0.072 ----- -0.994 -1.254 -0.226 RESID 25 (I): 3.194 -0.753 ----- 0.733 -0.829 -0.165 RESID 26 (L): -3.833 -0.143 ----- -1.028 -0.872 0.275 RESID 27 (E): -0.688 -0.133 ----- -0.571 -0.492 -0.278 RESID 28 (E): -0.225 0.003 ----- -1.681 -1.102 -0.008 RESID 29 (L): ----- -0.064 ----- -0.614 -1.250 ----- RESID 30 (L): 3.010 0.074 ----- 0.610 -0.367 0.658 RESID 31 (R): 1.360 -0.063 ----- 0.154 -0.717 0.702 RESID 32 (R): -2.269 0.052 ----- -2.159 -1.008 -0.355 RESID 33 (G): 0.743 ----- ----- 0.234 ----- 0.448 RESID 34 (L): -1.480 -0.055 ----- -1.798 -1.609 0.069 RESID 35 (L): 0.533 0.029 ----- -1.046 2.716 -0.303 RESID 36 (T): 0.728 -0.118 ----- 1.150 -1.220 0.756 RESID 37 (P): ----- -0.180 ----- -0.124 -0.627 ----- RESID 38 (A): -1.369 -0.066 ----- -0.599 -0.697 -0.315 RESID 39 (E): 1.658 -0.187 ----- 0.025 0.037 0.028 RESID 40 (L): -3.273 -0.015 ----- -0.161 -1.161 -0.393 RESID 41 (Q): 0.081 -0.207 ----- -1.182 -0.747 0.026 RESID 42 (E): -2.165 -0.123 ----- -0.320 -0.705 -0.113 RESID 43 (V): -2.759 -0.228 ----- 0.626 -1.310 0.038 RESID 44 (L): -0.357 -0.326 ----- 0.179 -1.709 0.048 RESID 45 (D): -1.988 -0.070 ----- -1.881 -1.058 0.380 RESID 46 (L): 4.027 0.076 ----- -1.166 -1.373 0.132 RESID 47 (K): -3.686 -0.266 ----- 1.426 0.391 0.043 RESID 48 (T): -6.201 0.250 ----- -1.022 0.478 -0.103 RESID 49 (P): ----- 0.170 ----- -1.293 -0.541 ----- RESID 50 (E): 0.812 -0.148 ----- 0.223 -0.876 0.172 RESID 51 (E): -2.069 -0.164 ----- -0.396 1.200 -0.132 RESID 52 (Q): -0.263 -0.196 ----- -0.261 -1.106 0.026 RESID 53 (A): -1.317 -0.224 ----- -0.388 0.082 0.972 RESID 54 (K): -2.691 -0.237 ----- -0.325 -0.551 -0.031 RESID 55 (K): -0.058 0.001 ----- -2.640 -2.092 -0.310 RESID 56 (L): -2.947 -0.301 ----- -0.714 -1.120 0.470 RESID 57 (I): -1.669 -0.040 ----- -2.743 -2.337 -0.092 RESID 58 (D): 1.474 -0.165 ----- -0.629 -0.547 0.077 RESID 59 (F): -1.498 0.026 ----- -2.419 -2.667 0.300 RESID 60 (I): 3.142 -0.429 ----- 1.255 -0.190 0.159 RESID 61 (L): ----- -0.114 ----- -0.594 -2.154 ----- DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 53 Average Difference: 0.741 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 61 Average Difference: 0.134 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 60 Average Difference: 0.451 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 59 Average Difference: 0.837 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 53 Average Difference: -0.084 +/- 0.398 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 115.610 0.734 RESID 2 (T): HA 4.607 4.607 4.860 -0.253 RESID 2 (T): CA 59.469 59.469 59.484 -0.015 RESID 2 (T): CB 67.629 67.629 69.034 -1.405 RESID 2 (T): H 8.950 8.950 8.349 0.601 RESID 3 (P): HA 4.175 4.175 4.280 -0.105 RESID 3 (P): CA 65.183 65.183 65.257 -0.074 RESID 3 (P): CB 30.966 30.966 31.944 -0.978 RESID 4 (E): N 116.437 116.437 117.230 -0.793 RESID 4 (E): HA 4.016 4.016 4.260 -0.244 RESID 4 (E): CA 59.826 59.826 59.341 0.485 RESID 4 (E): CB 28.264 28.264 28.931 -0.667 RESID 4 (E): H 8.943 8.943 8.539 0.404 RESID 5 (Q): N 120.183 120.183 118.189 1.994 RESID 5 (Q): HA 3.744 3.744 4.319 -0.575 RESID 5 (Q): CA 59.099 59.099 58.814 0.285 RESID 5 (Q): CB 27.841 27.841 28.821 -0.980 RESID 5 (Q): H 7.708 7.708 8.341 -0.633 RESID 6 (R): N 119.108 119.108 118.177 0.931 RESID 6 (R): HA 4.090 4.090 4.230 -0.140 RESID 6 (R): CA 58.959 58.959 58.661 0.298 RESID 6 (R): CB 29.179 29.179 30.184 -1.005 RESID 6 (R): H 8.391 8.391 8.268 0.123 RESID 7 (E): N 116.726 116.726 116.844 -0.118 RESID 7 (E): HA 4.095 4.095 4.256 -0.161 RESID 7 (E): CA 57.354 57.354 57.718 -0.364 RESID 7 (E): CB 29.141 29.141 29.958 -0.817 RESID 7 (E): H 8.000 8.000 8.064 -0.064 RESID 8 (F): N 119.217 119.217 116.455 2.762 RESID 8 (F): HA 4.660 4.660 4.533 0.127 RESID 8 (F): CA 58.055 58.055 60.353 -2.298 RESID 8 (F): CB 40.736 40.736 40.613 0.123 RESID 8 (F): H 7.706 7.706 7.614 0.092 RESID 9 (L): N 119.532 119.532 121.895 -2.363 RESID 9 (L): HA 3.992 3.992 4.166 -0.174 RESID 9 (L): CA 58.626 58.626 60.483 -1.857 RESID 9 (L): CB 39.294 39.294 40.038 -0.744 RESID 9 (L): H 7.840 7.840 8.212 -0.372 RESID 10 (P): HA 4.105 4.105 4.255 -0.150 RESID 10 (P): CA 65.682 65.682 65.348 0.334 RESID 10 (P): CB 30.489 30.489 31.074 -0.585 RESID 11 (E): N 116.603 116.603 117.492 -0.889 RESID 11 (E): HA 3.979 3.979 4.219 -0.240 RESID 11 (E): CA 58.338 58.338 58.776 -0.438 RESID 11 (E): CB 28.364 28.364 29.963 -1.599 RESID 11 (E): H 8.019 8.019 7.739 0.280 RESID 12 (I): N 120.060 120.060 117.898 2.162 RESID 12 (I): HA 3.322 3.322 3.988 -0.666 RESID 12 (I): CA 64.525 64.525 63.697 0.828 RESID 12 (I): CB 37.118 37.118 37.622 -0.504 RESID 12 (I): H 7.398 7.398 7.438 -0.040 RESID 13 (L): N 117.822 117.822 120.706 -2.884 RESID 13 (L): HA 3.701 3.701 3.866 -0.165 RESID 13 (L): CA 57.359 57.359 58.388 -1.029 RESID 13 (L): CB 40.532 40.532 41.353 -0.821 RESID 13 (L): H 7.492 7.492 7.837 -0.345 RESID 14 (A): N 118.447 118.447 120.158 -1.711 RESID 14 (A): HA 3.951 3.951 3.988 -0.037 RESID 14 (A): CA 54.165 54.165 54.811 -0.646 RESID 14 (A): CB 17.236 17.236 18.216 -0.980 RESID 14 (A): H 8.038 8.038 7.993 0.045 RESID 15 (E): N 117.320 117.320 116.952 0.368 RESID 15 (E): HA 4.092 4.092 4.142 -0.050 RESID 15 (E): CA 57.492 57.492 58.060 -0.569 RESID 15 (E): CB 28.447 28.447 29.715 -1.268 RESID 15 (E): H 7.085 7.085 7.771 -0.686 RESID 16 (I): N 116.223 116.223 118.270 -2.047 RESID 16 (I): HA 3.608 3.608 4.068 -0.460 RESID 16 (I): CA 64.020 64.020 62.931 1.089 RESID 16 (I): CB 37.722 37.722 39.030 -1.308 RESID 16 (I): H 7.331 7.331 7.416 -0.085 RESID 17 (I): N 116.602 116.602 120.229 -3.627 RESID 17 (I): HA 3.648 3.648 3.734 -0.086 RESID 17 (I): CA 63.279 63.279 64.842 -1.563 RESID 17 (I): CB 37.459 37.459 37.868 -0.409 RESID 17 (I): H 8.214 8.214 7.504 0.710 RESID 18 (A): N 119.329 119.329 120.051 -0.722 RESID 18 (A): HA 4.180 4.180 4.327 -0.147 RESID 18 (A): CA 53.736 53.736 53.306 0.430 RESID 18 (A): CB 18.574 18.574 19.180 -0.606 RESID 18 (A): H 8.056 8.056 7.914 0.142 RESID 19 (N): N 110.910 110.910 115.755 -4.845 RESID 19 (N): HA 5.022 5.022 4.855 0.167 RESID 19 (N): CA 53.590 53.590 52.873 0.717 RESID 19 (N): CB 41.094 41.094 40.114 0.980 RESID 19 (N): H 7.295 7.295 7.714 -0.419 RESID 20 (L): N 119.881 119.881 120.972 -1.091 RESID 20 (L): HA 4.723 4.723 4.704 0.019 RESID 20 (L): CA 53.487 53.487 54.696 -1.208 RESID 20 (L): CB 43.809 43.809 44.954 -1.145 RESID 20 (L): H 8.134 8.134 7.331 0.803 RESID 21 (D): N 119.289 119.289 123.995 -4.706 RESID 21 (D): HA 5.115 5.115 5.065 0.050 RESID 21 (D): CA 49.573 49.573 51.974 -2.401 RESID 21 (D): CB 41.252 41.252 42.248 -0.996 RESID 21 (D): H 8.081 8.081 8.546 -0.465 RESID 22 (P): HA 3.936 3.936 4.244 -0.308 RESID 22 (P): CA 64.351 64.351 64.977 -0.626 RESID 22 (P): CB 31.527 31.527 31.814 -0.287 RESID 23 (T): N 109.956 109.956 109.682 0.274 RESID 23 (T): HA 3.770 3.770 4.113 -0.343 RESID 23 (T): CA 65.649 65.649 65.231 0.418 RESID 23 (T): CB 67.525 67.525 68.561 -1.036 RESID 23 (T): H 8.130 8.130 8.116 0.014 RESID 24 (K): N 121.423 121.423 122.257 -0.834 RESID 24 (K): HA 4.164 4.164 4.219 -0.055 RESID 24 (K): CA 57.783 57.783 58.856 -1.073 RESID 24 (K): CB 31.429 31.429 32.691 -1.262 RESID 24 (K): H 7.410 7.410 7.798 -0.388 RESID 25 (I): N 118.727 118.727 116.328 2.399 RESID 25 (I): HA 3.448 3.448 3.761 -0.313 RESID 25 (I): CA 63.939 63.939 63.790 0.149 RESID 25 (I): CB 37.148 37.148 37.858 -0.710 RESID 25 (I): H 7.255 7.255 7.408 -0.153 RESID 26 (L): N 117.967 117.967 121.837 -3.870 RESID 26 (L): HA 3.733 3.733 3.886 -0.153 RESID 26 (L): CA 57.584 57.584 58.692 -1.108 RESID 26 (L): CB 40.870 40.870 41.781 -0.911 RESID 26 (L): H 7.893 7.893 7.643 0.250 RESID 27 (E): N 117.202 117.202 118.495 -1.293 RESID 27 (E): HA 3.796 3.796 3.976 -0.180 RESID 27 (E): CA 58.982 58.982 59.908 -0.926 RESID 27 (E): CB 28.774 28.774 29.209 -0.435 RESID 27 (E): H 7.851 7.851 7.683 0.168 RESID 28 (E): N 119.243 119.243 118.236 1.007 RESID 28 (E): HA 4.127 4.127 4.171 -0.044 RESID 28 (E): CA 57.217 57.217 58.585 -1.368 RESID 28 (E): CB 28.199 28.199 29.210 -1.011 RESID 28 (E): H 7.597 7.597 7.851 -0.254 RESID 29 (L): HA 3.875 3.875 4.109 -0.234 RESID 29 (L): CA 57.442 57.442 57.638 -0.196 RESID 29 (L): CB 40.811 40.811 42.084 -1.273 RESID 30 (L): N 121.505 121.505 118.724 2.781 RESID 30 (L): HA 4.115 4.115 4.034 0.081 RESID 30 (L): CA 57.859 57.859 57.333 0.526 RESID 30 (L): CB 41.266 41.266 41.655 -0.389 RESID 30 (L): H 8.508 8.508 7.728 0.780 RESID 31 (R): N 120.484 120.484 117.986 2.498 RESID 31 (R): HA 4.049 4.049 4.098 -0.049 RESID 31 (R): CA 58.469 58.469 58.560 -0.091 RESID 31 (R): CB 29.373 29.373 30.112 -0.739 RESID 31 (R): H 8.274 8.274 7.553 0.721 RESID 32 (R): N 114.502 114.502 118.101 -3.599 RESID 32 (R): HA 4.453 4.453 4.389 0.064 RESID 32 (R): CA 53.662 53.662 56.201 -2.539 RESID 32 (R): CB 29.501 29.501 30.559 -1.058 RESID 32 (R): H 7.291 7.291 7.801 -0.510 RESID 33 (G): N 108.310 108.310 107.575 0.735 RESID 33 (G): CA 45.591 45.591 45.344 0.247 RESID 33 (G): H 8.134 8.134 7.565 0.569 RESID 34 (L): N 117.715 117.715 119.493 -1.778 RESID 34 (L): HA 4.405 4.405 4.524 -0.119 RESID 34 (L): CA 53.328 53.328 55.014 -1.687 RESID 34 (L): CB 41.530 41.530 42.968 -1.438 RESID 34 (L): H 8.121 8.121 7.760 0.361 RESID 35 (L): N 119.920 119.920 119.181 0.739 RESID 35 (L): HA 4.565 4.565 4.575 -0.010 RESID 35 (L): CA 52.823 52.823 53.792 -0.969 RESID 35 (L): CB 46.726 46.726 44.359 2.367 RESID 35 (L): H 7.219 7.219 7.518 -0.299 RESID 36 (T): N 115.405 115.405 114.741 0.664 RESID 36 (T): HA 4.743 4.743 4.859 -0.116 RESID 36 (T): CA 59.034 59.034 57.923 1.111 RESID 36 (T): CB 68.143 68.143 69.357 -1.214 RESID 36 (T): H 8.948 8.948 8.208 0.740 RESID 37 (P): HA 4.087 4.087 4.321 -0.234 RESID 37 (P): CA 65.107 65.107 65.056 0.051 RESID 37 (P): CB 30.837 30.837 31.529 -0.692 RESID 38 (A): N 119.090 119.090 120.886 -1.796 RESID 38 (A): HA 4.100 4.100 4.183 -0.083 RESID 38 (A): CA 54.287 54.287 54.886 -0.599 RESID 38 (A): CB 17.689 17.689 18.414 -0.725 RESID 38 (A): H 7.975 7.975 8.287 -0.312 RESID 39 (E): N 120.475 120.475 119.065 1.410 RESID 39 (E): HA 3.785 3.785 3.984 -0.199 RESID 39 (E): CA 58.284 58.284 58.611 -0.327 RESID 39 (E): CB 29.256 29.256 29.296 -0.040 RESID 39 (E): H 7.592 7.592 7.544 0.048 RESID 40 (L): N 118.126 118.126 121.050 -2.924 RESID 40 (L): HA 3.827 3.827 3.933 -0.106 RESID 40 (L): CA 58.019 58.019 58.169 -0.150 RESID 40 (L): CB 40.944 40.944 42.162 -1.218 RESID 40 (L): H 7.878 7.878 8.002 -0.124 RESID 41 (Q): N 116.956 116.956 117.860 -0.904 RESID 41 (Q): HA 3.711 3.711 3.934 -0.223 RESID 41 (Q): CA 57.560 57.560 58.672 -1.112 RESID 41 (Q): CB 27.534 27.534 28.291 -0.757 RESID 41 (Q): H 7.957 7.957 8.080 -0.123 RESID 42 (E): N 117.014 117.014 118.917 -1.903 RESID 42 (E): HA 4.035 4.035 4.141 -0.106 RESID 42 (E): CA 58.865 58.865 59.053 -0.188 RESID 42 (E): CB 29.099 29.099 29.969 -0.870 RESID 42 (E): H 7.676 7.676 7.669 0.007 RESID 43 (V): N 116.546 116.546 119.610 -3.064 RESID 43 (V): HA 3.668 3.668 3.945 -0.277 RESID 43 (V): CA 65.594 65.594 64.439 1.155 RESID 43 (V): CB 30.619 30.619 31.662 -1.043 RESID 43 (V): H 7.566 7.566 7.529 0.037 RESID 44 (L): N 118.168 118.168 117.708 0.460 RESID 44 (L): HA 3.945 3.945 4.310 -0.365 RESID 44 (L): CA 56.364 56.364 56.378 -0.014 RESID 44 (L): CB 40.548 40.548 42.158 -1.610 RESID 44 (L): H 8.199 8.199 8.264 -0.065 RESID 45 (D): N 116.834 116.834 119.506 -2.672 RESID 45 (D): HA 4.478 4.478 4.546 -0.068 RESID 45 (D): CA 54.734 54.734 56.491 -1.757 RESID 45 (D): CB 40.556 40.556 41.752 -1.196 RESID 45 (D): H 7.776 7.776 7.467 0.309 RESID 46 (L): N 121.360 121.360 117.352 4.008 RESID 46 (L): HA 4.442 4.442 4.424 0.018 RESID 46 (L): CA 54.059 54.059 54.929 -0.870 RESID 46 (L): CB 41.147 41.147 42.686 -1.539 RESID 46 (L): H 7.548 7.548 7.415 0.133 RESID 47 (K): N 116.693 116.693 119.708 -3.015 RESID 47 (K): HA 4.177 4.177 4.432 -0.255 RESID 47 (K): CA 57.459 57.459 55.995 1.464 RESID 47 (K): CB 32.785 32.785 32.636 0.149 RESID 47 (K): H 8.586 8.586 8.460 0.126 RESID 48 (T): N 107.567 107.567 114.005 -6.438 RESID 48 (T): HA 5.013 5.013 4.631 0.382 RESID 48 (T): CA 57.421 57.421 58.225 -0.804 RESID 48 (T): CB 69.457 69.457 69.836 -0.379 RESID 48 (T): H 7.459 7.459 7.637 -0.178 RESID 49 (P): HA 4.336 4.336 4.225 0.111 RESID 49 (P): CA 64.167 64.167 64.794 -0.627 RESID 49 (P): CB 31.248 31.248 31.937 -0.689 RESID 50 (E): N 117.217 117.217 118.517 -1.300 RESID 50 (E): HA 3.818 3.818 3.966 -0.148 RESID 50 (E): CA 60.106 60.106 59.781 0.325 RESID 50 (E): CB 28.104 28.104 28.827 -0.723 RESID 50 (E): H 9.036 9.036 8.816 0.220 RESID 51 (E): N 117.482 117.482 119.155 -1.673 RESID 51 (E): HA 3.911 3.911 4.125 -0.214 RESID 51 (E): CA 58.607 58.607 58.903 -0.296 RESID 51 (E): CB 30.604 30.604 29.154 1.450 RESID 51 (E): H 7.561 7.561 8.490 -0.929 RESID 52 (Q): N 118.967 118.967 119.296 -0.329 RESID 52 (Q): HA 3.789 3.789 3.958 -0.169 RESID 52 (Q): CA 58.970 58.970 59.264 -0.293 RESID 52 (Q): CB 27.522 27.522 28.591 -1.069 RESID 52 (Q): H 8.125 8.125 7.747 0.378 RESID 53 (A): N 119.946 119.946 121.554 -1.608 RESID 53 (A): HA 3.747 3.747 3.960 -0.213 RESID 53 (A): CA 54.759 54.759 55.191 -0.432 RESID 53 (A): CB 18.354 18.354 18.341 0.013 RESID 53 (A): H 8.698 8.698 7.645 1.053 RESID 54 (K): N 115.558 115.558 117.574 -2.016 RESID 54 (K): HA 3.692 3.692 3.922 -0.230 RESID 54 (K): CA 59.136 59.136 59.256 -0.120 RESID 54 (K): CB 31.793 31.793 32.120 -0.327 RESID 54 (K): H 7.647 7.647 7.658 -0.011 RESID 55 (K): N 119.514 119.514 119.617 -0.103 RESID 55 (K): HA 3.852 3.852 3.794 0.058 RESID 55 (K): CA 56.369 56.369 58.722 -2.353 RESID 55 (K): CB 30.101 30.101 32.216 -2.115 RESID 55 (K): H 7.593 7.593 7.777 -0.184 RESID 56 (L): N 118.162 118.162 121.207 -3.045 RESID 56 (L): HA 3.835 3.835 4.171 -0.336 RESID 56 (L): CA 57.881 57.881 58.362 -0.481 RESID 56 (L): CB 41.062 41.062 42.165 -1.103 RESID 56 (L): H 8.035 8.035 7.516 0.519 RESID 57 (I): N 116.360 116.360 117.608 -1.248 RESID 57 (I): HA 3.532 3.532 3.581 -0.049 RESID 57 (I): CA 62.607 62.607 65.250 -2.643 RESID 57 (I): CB 35.192 35.192 37.435 -2.243 RESID 57 (I): H 7.769 7.769 7.746 0.023 RESID 58 (D): N 121.683 121.683 120.401 1.282 RESID 58 (D): HA 4.236 4.236 4.379 -0.143 RESID 58 (D): CA 57.080 57.080 57.030 0.050 RESID 58 (D): CB 39.997 39.997 40.715 -0.718 RESID 58 (D): H 7.859 7.859 7.578 0.281 RESID 59 (F): N 115.587 115.587 116.103 -0.516 RESID 59 (F): HA 4.450 4.450 4.408 0.042 RESID 59 (F): CA 57.353 57.353 59.719 -2.366 RESID 59 (F): CB 36.750 36.750 39.548 -2.798 RESID 59 (F): H 7.968 7.968 7.584 0.384 RESID 60 (I): N 117.997 117.997 113.659 4.338 RESID 60 (I): HA 3.784 3.784 4.175 -0.391 RESID 60 (I): CA 63.825 63.825 62.453 1.372 RESID 60 (I): CB 37.937 37.937 38.140 -0.203 RESID 60 (I): H 7.787 7.787 7.589 0.198 RESID 61 (L): HA 4.133 4.133 4.253 -0.120 RESID 61 (L): CA 55.461 55.461 56.053 -0.592 RESID 61 (L): CB 39.989 39.989 42.131 -2.142 N HA C CA CB H RESID 3 (P): ----- -0.105 ----- -0.074 -0.978 ----- RESID 4 (E): -0.793 -0.244 ----- 0.485 -0.667 0.404 RESID 5 (Q): 1.994 -0.575 ----- 0.285 -0.980 -0.633 RESID 6 (R): 0.931 -0.140 ----- 0.298 -1.005 0.123 RESID 7 (E): -0.118 -0.161 ----- -0.364 -0.817 -0.064 RESID 8 (F): 2.762 0.127 ----- -2.298 0.123 0.092 RESID 9 (L): -2.363 -0.174 ----- -1.857 -0.744 -0.372 RESID 10 (P): ----- -0.150 ----- 0.334 -0.585 ----- RESID 11 (E): -0.889 -0.240 ----- -0.438 -1.599 0.280 RESID 12 (I): 2.162 -0.666 ----- 0.828 -0.504 -0.040 RESID 13 (L): -2.884 -0.165 ----- -1.029 -0.821 -0.345 RESID 14 (A): -1.711 -0.037 ----- -0.646 -0.980 0.045 RESID 15 (E): 0.368 -0.050 ----- -0.569 -1.268 -0.686 RESID 16 (I): -2.047 -0.460 ----- 1.089 -1.308 -0.085 RESID 17 (I): -3.627 -0.086 ----- -1.563 -0.409 0.710 RESID 18 (A): -0.722 -0.147 ----- 0.430 -0.606 0.142 RESID 19 (N): -4.845 0.167 ----- 0.717 0.980 -0.419 RESID 20 (L): -1.091 0.019 ----- -1.208 -1.145 0.803 RESID 21 (D): -4.706 0.050 ----- -2.401 -0.996 -0.465 RESID 22 (P): ----- -0.308 ----- -0.626 -0.287 ----- RESID 23 (T): 0.274 -0.343 ----- 0.418 -1.036 0.014 RESID 24 (K): -0.834 -0.055 ----- -1.073 -1.262 -0.388 RESID 25 (I): 2.399 -0.313 ----- 0.149 -0.710 -0.153 RESID 26 (L): -3.870 -0.153 ----- -1.108 -0.911 0.250 RESID 27 (E): -1.293 -0.180 ----- -0.926 -0.435 0.168 RESID 28 (E): 1.007 -0.044 ----- -1.368 -1.011 -0.254 RESID 29 (L): ----- -0.234 ----- -0.196 -1.273 ----- RESID 30 (L): 2.781 0.081 ----- 0.526 -0.389 0.780 RESID 31 (R): 2.498 -0.049 ----- -0.091 -0.739 0.721 RESID 32 (R): -3.599 0.064 ----- -2.539 -1.058 -0.510 RESID 33 (G): 0.735 ----- ----- 0.247 ----- 0.569 RESID 34 (L): -1.778 -0.119 ----- -1.687 -1.438 0.361 RESID 35 (L): 0.739 -0.010 ----- -0.969 2.367 -0.299 RESID 36 (T): 0.664 -0.116 ----- 1.111 -1.214 0.740 RESID 37 (P): ----- -0.234 ----- 0.051 -0.692 ----- RESID 38 (A): -1.796 -0.083 ----- -0.599 -0.725 -0.312 RESID 39 (E): 1.410 -0.199 ----- -0.327 -0.040 0.048 RESID 40 (L): -2.924 -0.106 ----- -0.150 -1.218 -0.124 RESID 41 (Q): -0.904 -0.223 ----- -1.112 -0.757 -0.123 RESID 42 (E): -1.903 -0.106 ----- -0.188 -0.870 0.007 RESID 43 (V): -3.064 -0.277 ----- 1.155 -1.043 0.037 RESID 44 (L): 0.460 -0.365 ----- -0.014 -1.610 -0.065 RESID 45 (D): -2.672 -0.068 ----- -1.757 -1.196 0.309 RESID 46 (L): 4.008 0.018 ----- -0.870 -1.539 0.133 RESID 47 (K): -3.015 -0.255 ----- 1.464 0.149 0.126 RESID 48 (T): -6.438 0.382 ----- -0.804 -0.379 -0.178 RESID 49 (P): ----- 0.111 ----- -0.627 -0.689 ----- RESID 50 (E): -1.300 -0.148 ----- 0.325 -0.723 0.220 RESID 51 (E): -1.673 -0.214 ----- -0.296 1.450 -0.929 RESID 52 (Q): -0.329 -0.169 ----- -0.293 -1.069 0.378 RESID 53 (A): -1.608 -0.213 ----- -0.432 0.013 1.053 RESID 54 (K): -2.016 -0.230 ----- -0.120 -0.327 -0.011 RESID 55 (K): -0.103 0.058 ----- -2.353 -2.115 -0.184 RESID 56 (L): -3.045 -0.336 ----- -0.481 -1.103 0.519 RESID 57 (I): -1.248 -0.049 ----- -2.643 -2.243 0.023 RESID 58 (D): 1.282 -0.143 ----- 0.050 -0.718 0.281 RESID 59 (F): -0.516 0.042 ----- -2.366 -2.798 0.384 RESID 60 (I): 4.338 -0.391 ----- 1.372 -0.203 0.198 RESID 61 (L): ----- -0.120 ----- -0.592 -2.142 ----- DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 53 Average Difference: 0.758 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 61 Average Difference: 0.124 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 60 Average Difference: 0.462 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 59 Average Difference: 0.808 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 53 Average Difference: -0.073 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.706 1.638 RESID 2 (T): HA 4.607 4.607 4.935 -0.328 RESID 2 (T): CA 59.469 59.469 58.754 0.716 RESID 2 (T): CB 67.629 67.629 70.420 -2.791 RESID 2 (T): H 8.950 8.950 8.040 0.910 RESID 3 (P): HA 4.175 4.175 4.307 -0.132 RESID 3 (P): CA 65.183 65.183 65.185 -0.002 RESID 3 (P): CB 30.966 30.966 31.780 -0.814 RESID 4 (E): N 116.437 116.437 115.252 1.185 RESID 4 (E): HA 4.016 4.016 4.237 -0.221 RESID 4 (E): CA 59.826 59.826 58.925 0.901 RESID 4 (E): CB 28.264 28.264 28.702 -0.438 RESID 4 (E): H 8.943 8.943 8.789 0.154 RESID 5 (Q): N 120.183 120.183 119.549 0.634 RESID 5 (Q): HA 3.744 3.744 4.264 -0.520 RESID 5 (Q): CA 59.099 59.099 58.462 0.637 RESID 5 (Q): CB 27.841 27.841 28.959 -1.117 RESID 5 (Q): H 7.708 7.708 7.709 -0.001 RESID 6 (R): N 119.108 119.108 117.841 1.267 RESID 6 (R): HA 4.090 4.090 4.159 -0.069 RESID 6 (R): CA 58.959 58.959 58.266 0.694 RESID 6 (R): CB 29.179 29.179 30.157 -0.978 RESID 6 (R): H 8.391 8.391 7.842 0.549 RESID 7 (E): N 116.726 116.726 118.507 -1.781 RESID 7 (E): HA 4.095 4.095 4.137 -0.042 RESID 7 (E): CA 57.354 57.354 58.328 -0.974 RESID 7 (E): CB 29.141 29.141 30.318 -1.177 RESID 7 (E): H 8.000 8.000 7.606 0.394 RESID 8 (F): N 119.217 119.217 117.038 2.179 RESID 8 (F): HA 4.660 4.660 4.519 0.141 RESID 8 (F): CA 58.055 58.055 59.678 -1.623 RESID 8 (F): CB 40.736 40.736 39.607 1.129 RESID 8 (F): H 7.706 7.706 7.655 0.051 RESID 9 (L): N 119.532 119.532 122.226 -2.694 RESID 9 (L): HA 3.992 3.992 4.169 -0.177 RESID 9 (L): CA 58.626 58.626 59.941 -1.315 RESID 9 (L): CB 39.294 39.294 40.044 -0.750 RESID 9 (L): H 7.840 7.840 7.540 0.300 RESID 10 (P): HA 4.105 4.105 4.254 -0.149 RESID 10 (P): CA 65.682 65.682 65.272 0.410 RESID 10 (P): CB 30.489 30.489 30.926 -0.437 RESID 11 (E): N 116.603 116.603 116.657 -0.054 RESID 11 (E): HA 3.979 3.979 4.244 -0.265 RESID 11 (E): CA 58.338 58.338 58.873 -0.535 RESID 11 (E): CB 28.364 28.364 29.631 -1.267 RESID 11 (E): H 8.019 8.019 8.536 -0.517 RESID 12 (I): N 120.060 120.060 117.151 2.909 RESID 12 (I): HA 3.322 3.322 4.029 -0.708 RESID 12 (I): CA 64.525 64.525 63.288 1.237 RESID 12 (I): CB 37.118 37.118 37.593 -0.475 RESID 12 (I): H 7.398 7.398 7.246 0.152 RESID 13 (L): N 117.822 117.822 120.659 -2.837 RESID 13 (L): HA 3.701 3.701 3.893 -0.192 RESID 13 (L): CA 57.359 57.359 57.719 -0.360 RESID 13 (L): CB 40.532 40.532 41.188 -0.656 RESID 13 (L): H 7.492 7.492 7.906 -0.414 RESID 14 (A): N 118.447 118.447 120.331 -1.884 RESID 14 (A): HA 3.951 3.951 3.939 0.012 RESID 14 (A): CA 54.165 54.165 55.115 -0.951 RESID 14 (A): CB 17.236 17.236 18.175 -0.939 RESID 14 (A): H 8.038 8.038 7.985 0.053 RESID 15 (E): N 117.320 117.320 117.201 0.119 RESID 15 (E): HA 4.092 4.092 4.136 -0.044 RESID 15 (E): CA 57.492 57.492 58.284 -0.792 RESID 15 (E): CB 28.447 28.447 29.574 -1.127 RESID 15 (E): H 7.085 7.085 8.089 -1.004 RESID 16 (I): N 116.223 116.223 120.035 -3.812 RESID 16 (I): HA 3.608 3.608 3.952 -0.344 RESID 16 (I): CA 64.020 64.020 63.244 0.776 RESID 16 (I): CB 37.722 37.722 38.461 -0.739 RESID 16 (I): H 7.331 7.331 7.136 0.195 RESID 17 (I): N 116.602 116.602 119.318 -2.716 RESID 17 (I): HA 3.648 3.648 3.773 -0.125 RESID 17 (I): CA 63.279 63.279 64.297 -1.018 RESID 17 (I): CB 37.459 37.459 37.786 -0.327 RESID 17 (I): H 8.214 8.214 7.466 0.748 RESID 18 (A): N 119.329 119.329 120.056 -0.727 RESID 18 (A): HA 4.180 4.180 4.243 -0.063 RESID 18 (A): CA 53.736 53.736 53.519 0.217 RESID 18 (A): CB 18.574 18.574 19.432 -0.858 RESID 18 (A): H 8.056 8.056 7.748 0.308 RESID 19 (N): N 110.910 110.910 114.855 -3.945 RESID 19 (N): HA 5.022 5.022 4.813 0.209 RESID 19 (N): CA 53.590 53.590 53.913 -0.322 RESID 19 (N): CB 41.094 41.094 40.734 0.360 RESID 19 (N): H 7.295 7.295 8.054 -0.759 RESID 20 (L): N 119.881 119.881 122.401 -2.520 RESID 20 (L): HA 4.723 4.723 4.005 0.718 RESID 20 (L): CA 53.487 53.487 55.100 -1.613 RESID 20 (L): CB 43.809 43.809 43.142 0.667 RESID 20 (L): H 8.134 8.134 7.615 0.519 RESID 21 (D): N 119.289 119.289 124.028 -4.739 RESID 21 (D): HA 5.115 5.115 4.971 0.144 RESID 21 (D): CA 49.573 49.573 51.827 -2.254 RESID 21 (D): CB 41.252 41.252 42.356 -1.104 RESID 21 (D): H 8.081 8.081 8.077 0.004 RESID 22 (P): HA 3.936 3.936 4.231 -0.295 RESID 22 (P): CA 64.351 64.351 64.922 -0.571 RESID 22 (P): CB 31.527 31.527 31.918 -0.390 RESID 23 (T): N 109.956 109.956 110.419 -0.463 RESID 23 (T): HA 3.770 3.770 4.149 -0.379 RESID 23 (T): CA 65.649 65.649 65.753 -0.104 RESID 23 (T): CB 67.525 67.525 68.206 -0.681 RESID 23 (T): H 8.130 8.130 8.265 -0.135 RESID 24 (K): N 121.423 121.423 121.677 -0.254 RESID 24 (K): HA 4.164 4.164 4.260 -0.096 RESID 24 (K): CA 57.783 57.783 58.717 -0.934 RESID 24 (K): CB 31.429 31.429 32.657 -1.228 RESID 24 (K): H 7.410 7.410 7.660 -0.250 RESID 25 (I): N 118.727 118.727 115.243 3.484 RESID 25 (I): HA 3.448 3.448 3.928 -0.480 RESID 25 (I): CA 63.939 63.939 63.411 0.528 RESID 25 (I): CB 37.148 37.148 38.104 -0.956 RESID 25 (I): H 7.255 7.255 7.443 -0.188 RESID 26 (L): N 117.967 117.967 121.925 -3.958 RESID 26 (L): HA 3.733 3.733 3.922 -0.189 RESID 26 (L): CA 57.584 57.584 58.658 -1.074 RESID 26 (L): CB 40.870 40.870 41.799 -0.929 RESID 26 (L): H 7.893 7.893 7.640 0.253 RESID 27 (E): N 117.202 117.202 116.875 0.327 RESID 27 (E): HA 3.796 3.796 4.062 -0.266 RESID 27 (E): CA 58.982 58.982 59.202 -0.220 RESID 27 (E): CB 28.774 28.774 29.092 -0.318 RESID 27 (E): H 7.851 7.851 8.080 -0.229 RESID 28 (E): N 119.243 119.243 119.501 -0.258 RESID 28 (E): HA 4.127 4.127 4.187 -0.060 RESID 28 (E): CA 57.217 57.217 58.628 -1.411 RESID 28 (E): CB 28.199 28.199 29.644 -1.445 RESID 28 (E): H 7.597 7.597 7.708 -0.111 RESID 29 (L): HA 3.875 3.875 4.163 -0.288 RESID 29 (L): CA 57.442 57.442 57.541 -0.099 RESID 29 (L): CB 40.811 40.811 42.125 -1.314 RESID 30 (L): N 121.505 121.505 119.475 2.030 RESID 30 (L): HA 4.115 4.115 3.961 0.154 RESID 30 (L): CA 57.859 57.859 57.553 0.306 RESID 30 (L): CB 41.266 41.266 41.745 -0.479 RESID 30 (L): H 8.508 8.508 7.732 0.776 RESID 31 (R): N 120.484 120.484 117.392 3.092 RESID 31 (R): HA 4.049 4.049 4.137 -0.088 RESID 31 (R): CA 58.469 58.469 58.068 0.401 RESID 31 (R): CB 29.373 29.373 29.923 -0.550 RESID 31 (R): H 8.274 8.274 7.549 0.725 RESID 32 (R): N 114.502 114.502 117.663 -3.161 RESID 32 (R): HA 4.453 4.453 4.385 0.068 RESID 32 (R): CA 53.662 53.662 56.074 -2.412 RESID 32 (R): CB 29.501 29.501 30.500 -0.999 RESID 32 (R): H 7.291 7.291 7.462 -0.171 RESID 33 (G): N 108.310 108.310 107.542 0.768 RESID 33 (G): CA 45.591 45.591 45.225 0.366 RESID 33 (G): H 8.134 8.134 7.503 0.631 RESID 34 (L): N 117.715 117.715 119.099 -1.384 RESID 34 (L): HA 4.405 4.405 4.452 -0.047 RESID 34 (L): CA 53.328 53.328 55.118 -1.790 RESID 34 (L): CB 41.530 41.530 42.997 -1.467 RESID 34 (L): H 8.121 8.121 7.701 0.420 RESID 35 (L): N 119.920 119.920 119.505 0.415 RESID 35 (L): HA 4.565 4.565 4.515 0.050 RESID 35 (L): CA 52.823 52.823 53.876 -1.053 RESID 35 (L): CB 46.726 46.726 44.151 2.575 RESID 35 (L): H 7.219 7.219 7.716 -0.497 RESID 36 (T): N 115.405 115.405 115.224 0.181 RESID 36 (T): HA 4.743 4.743 4.791 -0.048 RESID 36 (T): CA 59.034 59.034 58.255 0.779 RESID 36 (T): CB 68.143 68.143 69.223 -1.080 RESID 36 (T): H 8.948 8.948 8.166 0.782 RESID 37 (P): HA 4.087 4.087 4.278 -0.191 RESID 37 (P): CA 65.107 65.107 65.296 -0.189 RESID 37 (P): CB 30.837 30.837 31.585 -0.749 RESID 38 (A): N 119.090 119.090 120.594 -1.504 RESID 38 (A): HA 4.100 4.100 4.170 -0.070 RESID 38 (A): CA 54.287 54.287 54.883 -0.596 RESID 38 (A): CB 17.689 17.689 18.392 -0.703 RESID 38 (A): H 7.975 7.975 8.275 -0.300 RESID 39 (E): N 120.475 120.475 118.864 1.611 RESID 39 (E): HA 3.785 3.785 4.012 -0.227 RESID 39 (E): CA 58.284 58.284 58.281 0.003 RESID 39 (E): CB 29.256 29.256 29.265 -0.008 RESID 39 (E): H 7.592 7.592 7.558 0.034 RESID 40 (L): N 118.126 118.126 121.357 -3.231 RESID 40 (L): HA 3.827 3.827 3.839 -0.012 RESID 40 (L): CA 58.019 58.019 58.200 -0.181 RESID 40 (L): CB 40.944 40.944 42.102 -1.158 RESID 40 (L): H 7.878 7.878 8.271 -0.393 RESID 41 (Q): N 116.956 116.956 117.384 -0.428 RESID 41 (Q): HA 3.711 3.711 3.922 -0.211 RESID 41 (Q): CA 57.560 57.560 58.812 -1.252 RESID 41 (Q): CB 27.534 27.534 28.326 -0.792 RESID 41 (Q): H 7.957 7.957 7.886 0.071 RESID 42 (E): N 117.014 117.014 118.772 -1.758 RESID 42 (E): HA 4.035 4.035 4.150 -0.115 RESID 42 (E): CA 58.865 58.865 59.143 -0.278 RESID 42 (E): CB 29.099 29.099 29.602 -0.503 RESID 42 (E): H 7.676 7.676 7.499 0.177 RESID 43 (V): N 116.546 116.546 119.509 -2.963 RESID 43 (V): HA 3.668 3.668 3.964 -0.296 RESID 43 (V): CA 65.594 65.594 64.340 1.254 RESID 43 (V): CB 30.619 30.619 31.650 -1.031 RESID 43 (V): H 7.566 7.566 7.544 0.022 RESID 44 (L): N 118.168 118.168 117.957 0.211 RESID 44 (L): HA 3.945 3.945 4.300 -0.355 RESID 44 (L): CA 56.364 56.364 56.404 -0.040 RESID 44 (L): CB 40.548 40.548 42.172 -1.624 RESID 44 (L): H 8.199 8.199 8.205 -0.006 RESID 45 (D): N 116.834 116.834 119.391 -2.557 RESID 45 (D): HA 4.478 4.478 4.547 -0.069 RESID 45 (D): CA 54.734 54.734 56.483 -1.749 RESID 45 (D): CB 40.556 40.556 41.734 -1.178 RESID 45 (D): H 7.776 7.776 7.460 0.316 RESID 46 (L): N 121.360 121.360 117.221 4.139 RESID 46 (L): HA 4.442 4.442 4.360 0.082 RESID 46 (L): CA 54.059 54.059 55.173 -1.114 RESID 46 (L): CB 41.147 41.147 42.589 -1.442 RESID 46 (L): H 7.548 7.548 7.411 0.137 RESID 47 (K): N 116.693 116.693 119.969 -3.276 RESID 47 (K): HA 4.177 4.177 4.452 -0.275 RESID 47 (K): CA 57.459 57.459 55.984 1.475 RESID 47 (K): CB 32.785 32.785 32.464 0.321 RESID 47 (K): H 8.586 8.586 8.534 0.052 RESID 48 (T): N 107.567 107.567 113.567 -6.000 RESID 48 (T): HA 5.013 5.013 4.768 0.245 RESID 48 (T): CA 57.421 57.421 58.403 -0.982 RESID 48 (T): CB 69.457 69.457 69.073 0.384 RESID 48 (T): H 7.459 7.459 7.553 -0.094 RESID 49 (P): HA 4.336 4.336 4.176 0.160 RESID 49 (P): CA 64.167 64.167 65.351 -1.184 RESID 49 (P): CB 31.248 31.248 31.785 -0.537 RESID 50 (E): N 117.217 117.217 116.503 0.714 RESID 50 (E): HA 3.818 3.818 3.955 -0.137 RESID 50 (E): CA 60.106 60.106 59.932 0.174 RESID 50 (E): CB 28.104 28.104 28.999 -0.895 RESID 50 (E): H 9.036 9.036 8.858 0.178 RESID 51 (E): N 117.482 117.482 119.494 -2.012 RESID 51 (E): HA 3.911 3.911 4.070 -0.159 RESID 51 (E): CA 58.607 58.607 59.027 -0.420 RESID 51 (E): CB 30.604 30.604 29.405 1.199 RESID 51 (E): H 7.561 7.561 7.792 -0.231 RESID 52 (Q): N 118.967 118.967 119.305 -0.338 RESID 52 (Q): HA 3.789 3.789 3.968 -0.179 RESID 52 (Q): CA 58.970 58.970 59.259 -0.289 RESID 52 (Q): CB 27.522 27.522 28.590 -1.068 RESID 52 (Q): H 8.125 8.125 8.004 0.121 RESID 53 (A): N 119.946 119.946 121.185 -1.239 RESID 53 (A): HA 3.747 3.747 3.941 -0.194 RESID 53 (A): CA 54.759 54.759 55.320 -0.561 RESID 53 (A): CB 18.354 18.354 18.192 0.162 RESID 53 (A): H 8.698 8.698 7.661 1.037 RESID 54 (K): N 115.558 115.558 118.016 -2.458 RESID 54 (K): HA 3.692 3.692 3.978 -0.286 RESID 54 (K): CA 59.136 59.136 58.965 0.171 RESID 54 (K): CB 31.793 31.793 32.168 -0.375 RESID 54 (K): H 7.647 7.647 7.630 0.017 RESID 55 (K): N 119.514 119.514 119.469 0.045 RESID 55 (K): HA 3.852 3.852 3.890 -0.038 RESID 55 (K): CA 56.369 56.369 58.945 -2.576 RESID 55 (K): CB 30.101 30.101 32.178 -2.077 RESID 55 (K): H 7.593 7.593 8.120 -0.527 RESID 56 (L): N 118.162 118.162 120.932 -2.770 RESID 56 (L): HA 3.835 3.835 4.149 -0.314 RESID 56 (L): CA 57.881 57.881 58.301 -0.420 RESID 56 (L): CB 41.062 41.062 42.240 -1.178 RESID 56 (L): H 8.035 8.035 7.541 0.494 RESID 57 (I): N 116.360 116.360 118.268 -1.908 RESID 57 (I): HA 3.532 3.532 3.581 -0.049 RESID 57 (I): CA 62.607 62.607 65.259 -2.652 RESID 57 (I): CB 35.192 35.192 37.599 -2.407 RESID 57 (I): H 7.769 7.769 7.656 0.113 RESID 58 (D): N 121.683 121.683 120.093 1.590 RESID 58 (D): HA 4.236 4.236 4.398 -0.162 RESID 58 (D): CA 57.080 57.080 57.248 -0.168 RESID 58 (D): CB 39.997 39.997 40.531 -0.534 RESID 58 (D): H 7.859 7.859 7.797 0.062 RESID 59 (F): N 115.587 115.587 117.586 -1.999 RESID 59 (F): HA 4.450 4.450 4.439 0.011 RESID 59 (F): CA 57.353 57.353 60.130 -2.777 RESID 59 (F): CB 36.750 36.750 39.626 -2.876 RESID 59 (F): H 7.968 7.968 7.615 0.353 RESID 60 (I): N 117.997 117.997 114.828 3.169 RESID 60 (I): HA 3.784 3.784 4.208 -0.424 RESID 60 (I): CA 63.825 63.825 62.542 1.283 RESID 60 (I): CB 37.937 37.937 38.045 -0.108 RESID 60 (I): H 7.787 7.787 7.760 0.027 RESID 61 (L): HA 4.133 4.133 4.263 -0.130 RESID 61 (L): CA 55.461 55.461 56.988 -1.527 RESID 61 (L): CB 39.989 39.989 42.322 -2.333 N HA C CA CB H RESID 3 (P): ----- -0.132 ----- -0.002 -0.814 ----- RESID 4 (E): 1.185 -0.221 ----- 0.901 -0.438 0.154 RESID 5 (Q): 0.634 -0.520 ----- 0.637 -1.117 -0.001 RESID 6 (R): 1.267 -0.069 ----- 0.694 -0.978 0.549 RESID 7 (E): -1.781 -0.042 ----- -0.974 -1.177 0.394 RESID 8 (F): 2.179 0.141 ----- -1.623 1.129 0.051 RESID 9 (L): -2.694 -0.177 ----- -1.315 -0.750 0.300 RESID 10 (P): ----- -0.149 ----- 0.410 -0.437 ----- RESID 11 (E): -0.054 -0.265 ----- -0.535 -1.267 -0.517 RESID 12 (I): 2.909 -0.708 ----- 1.237 -0.475 0.152 RESID 13 (L): -2.837 -0.192 ----- -0.360 -0.656 -0.414 RESID 14 (A): -1.884 0.012 ----- -0.951 -0.939 0.053 RESID 15 (E): 0.119 -0.044 ----- -0.792 -1.127 -1.004 RESID 16 (I): -3.812 -0.344 ----- 0.776 -0.739 0.195 RESID 17 (I): -2.716 -0.125 ----- -1.018 -0.327 0.748 RESID 18 (A): -0.727 -0.063 ----- 0.217 -0.858 0.308 RESID 19 (N): -3.945 0.209 ----- -0.322 0.360 -0.759 RESID 20 (L): -2.520 0.718 ----- -1.613 0.667 0.519 RESID 21 (D): -4.739 0.144 ----- -2.254 -1.104 0.004 RESID 22 (P): ----- -0.295 ----- -0.571 -0.390 ----- RESID 23 (T): -0.463 -0.379 ----- -0.104 -0.681 -0.135 RESID 24 (K): -0.254 -0.096 ----- -0.934 -1.228 -0.250 RESID 25 (I): 3.484 -0.480 ----- 0.528 -0.956 -0.188 RESID 26 (L): -3.958 -0.189 ----- -1.074 -0.929 0.253 RESID 27 (E): 0.327 -0.266 ----- -0.220 -0.318 -0.229 RESID 28 (E): -0.258 -0.060 ----- -1.411 -1.445 -0.111 RESID 29 (L): ----- -0.288 ----- -0.099 -1.314 ----- RESID 30 (L): 2.030 0.154 ----- 0.306 -0.479 0.776 RESID 31 (R): 3.092 -0.088 ----- 0.401 -0.550 0.725 RESID 32 (R): -3.161 0.068 ----- -2.412 -0.999 -0.171 RESID 33 (G): 0.768 ----- ----- 0.366 ----- 0.631 RESID 34 (L): -1.384 -0.047 ----- -1.790 -1.467 0.420 RESID 35 (L): 0.415 0.050 ----- -1.053 2.575 -0.497 RESID 36 (T): 0.181 -0.048 ----- 0.779 -1.080 0.782 RESID 37 (P): ----- -0.191 ----- -0.189 -0.749 ----- RESID 38 (A): -1.504 -0.070 ----- -0.596 -0.703 -0.300 RESID 39 (E): 1.611 -0.227 ----- 0.003 -0.008 0.034 RESID 40 (L): -3.231 -0.012 ----- -0.181 -1.158 -0.393 RESID 41 (Q): -0.428 -0.211 ----- -1.252 -0.792 0.071 RESID 42 (E): -1.758 -0.115 ----- -0.278 -0.503 0.177 RESID 43 (V): -2.963 -0.296 ----- 1.254 -1.031 0.022 RESID 44 (L): 0.211 -0.355 ----- -0.040 -1.624 -0.006 RESID 45 (D): -2.557 -0.069 ----- -1.749 -1.178 0.316 RESID 46 (L): 4.139 0.082 ----- -1.114 -1.442 0.137 RESID 47 (K): -3.276 -0.275 ----- 1.475 0.321 0.052 RESID 48 (T): -6.000 0.245 ----- -0.982 0.384 -0.094 RESID 49 (P): ----- 0.160 ----- -1.184 -0.537 ----- RESID 50 (E): 0.714 -0.137 ----- 0.174 -0.895 0.178 RESID 51 (E): -2.012 -0.159 ----- -0.420 1.199 -0.231 RESID 52 (Q): -0.338 -0.179 ----- -0.289 -1.068 0.121 RESID 53 (A): -1.239 -0.194 ----- -0.561 0.162 1.037 RESID 54 (K): -2.458 -0.286 ----- 0.171 -0.375 0.017 RESID 55 (K): 0.045 -0.038 ----- -2.576 -2.077 -0.527 RESID 56 (L): -2.770 -0.314 ----- -0.420 -1.178 0.494 RESID 57 (I): -1.908 -0.049 ----- -2.652 -2.407 0.113 RESID 58 (D): 1.590 -0.162 ----- -0.168 -0.534 0.062 RESID 59 (F): -1.999 0.011 ----- -2.777 -2.876 0.353 RESID 60 (I): 3.169 -0.424 ----- 1.283 -0.108 0.027 RESID 61 (L): ----- -0.130 ----- -1.527 -2.333 ----- DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 53 Average Difference: 0.753 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 61 Average Difference: 0.110 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 60 Average Difference: 0.468 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 59 Average Difference: 0.756 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 53 Average Difference: -0.100 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 116.142 0.202 RESID 2 (T): HA 4.607 4.607 4.814 -0.207 RESID 2 (T): CA 59.469 59.469 60.030 -0.561 RESID 2 (T): CB 67.629 67.629 69.074 -1.445 RESID 2 (T): H 8.950 8.950 8.403 0.547 RESID 3 (P): HA 4.175 4.175 4.331 -0.156 RESID 3 (P): CA 65.183 65.183 65.095 0.088 RESID 3 (P): CB 30.966 30.966 31.936 -0.970 RESID 4 (E): N 116.437 116.437 117.171 -0.734 RESID 4 (E): HA 4.016 4.016 4.192 -0.176 RESID 4 (E): CA 59.826 59.826 59.481 0.345 RESID 4 (E): CB 28.264 28.264 29.122 -0.858 RESID 4 (E): H 8.943 8.943 8.754 0.189 RESID 5 (Q): N 120.183 120.183 117.157 3.026 RESID 5 (Q): HA 3.744 3.744 4.296 -0.552 RESID 5 (Q): CA 59.099 59.099 58.783 0.316 RESID 5 (Q): CB 27.841 27.841 29.061 -1.220 RESID 5 (Q): H 7.708 7.708 8.295 -0.587 RESID 6 (R): N 119.108 119.108 118.411 0.697 RESID 6 (R): HA 4.090 4.090 4.241 -0.151 RESID 6 (R): CA 58.959 58.959 57.950 1.009 RESID 6 (R): CB 29.179 29.179 30.035 -0.856 RESID 6 (R): H 8.391 8.391 8.457 -0.066 RESID 7 (E): N 116.726 116.726 116.217 0.509 RESID 7 (E): HA 4.095 4.095 4.387 -0.292 RESID 7 (E): CA 57.354 57.354 57.498 -0.144 RESID 7 (E): CB 29.141 29.141 30.163 -1.022 RESID 7 (E): H 8.000 8.000 7.890 0.110 RESID 8 (F): N 119.217 119.217 117.198 2.019 RESID 8 (F): HA 4.660 4.660 4.620 0.040 RESID 8 (F): CA 58.055 58.055 59.835 -1.780 RESID 8 (F): CB 40.736 40.736 40.988 -0.252 RESID 8 (F): H 7.706 7.706 7.563 0.143 RESID 9 (L): N 119.532 119.532 121.377 -1.845 RESID 9 (L): HA 3.992 3.992 4.242 -0.250 RESID 9 (L): CA 58.626 58.626 60.290 -1.664 RESID 9 (L): CB 39.294 39.294 40.543 -1.249 RESID 9 (L): H 7.840 7.840 8.187 -0.347 RESID 10 (P): HA 4.105 4.105 4.375 -0.270 RESID 10 (P): CA 65.682 65.682 64.362 1.320 RESID 10 (P): CB 30.489 30.489 31.118 -0.629 RESID 11 (E): N 116.603 116.603 116.048 0.555 RESID 11 (E): HA 3.979 3.979 4.362 -0.383 RESID 11 (E): CA 58.338 58.338 57.530 0.808 RESID 11 (E): CB 28.364 28.364 30.516 -2.152 RESID 11 (E): H 8.019 8.019 8.131 -0.112 RESID 12 (I): N 120.060 120.060 117.732 2.328 RESID 12 (I): HA 3.322 3.322 3.962 -0.640 RESID 12 (I): CA 64.525 64.525 63.892 0.632 RESID 12 (I): CB 37.118 37.118 37.686 -0.568 RESID 12 (I): H 7.398 7.398 7.336 0.062 RESID 13 (L): N 117.822 117.822 118.930 -1.108 RESID 13 (L): HA 3.701 3.701 4.060 -0.359 RESID 13 (L): CA 57.359 57.359 57.816 -0.457 RESID 13 (L): CB 40.532 40.532 40.115 0.416 RESID 13 (L): H 7.492 7.492 7.559 -0.067 RESID 14 (A): N 118.447 118.447 121.032 -2.585 RESID 14 (A): HA 3.951 3.951 3.996 -0.045 RESID 14 (A): CA 54.165 54.165 55.050 -0.885 RESID 14 (A): CB 17.236 17.236 18.108 -0.872 RESID 14 (A): H 8.038 8.038 7.829 0.209 RESID 15 (E): N 117.320 117.320 116.978 0.342 RESID 15 (E): HA 4.092 4.092 4.178 -0.086 RESID 15 (E): CA 57.492 57.492 58.047 -0.555 RESID 15 (E): CB 28.447 28.447 29.745 -1.298 RESID 15 (E): H 7.085 7.085 7.914 -0.829 RESID 16 (I): N 116.223 116.223 118.329 -2.106 RESID 16 (I): HA 3.608 3.608 4.031 -0.423 RESID 16 (I): CA 64.020 64.020 62.800 1.220 RESID 16 (I): CB 37.722 37.722 38.732 -1.010 RESID 16 (I): H 7.331 7.331 7.144 0.187 RESID 17 (I): N 116.602 116.602 120.330 -3.728 RESID 17 (I): HA 3.648 3.648 3.748 -0.100 RESID 17 (I): CA 63.279 63.279 64.738 -1.459 RESID 17 (I): CB 37.459 37.459 37.701 -0.242 RESID 17 (I): H 8.214 8.214 7.554 0.660 RESID 18 (A): N 119.329 119.329 120.134 -0.805 RESID 18 (A): HA 4.180 4.180 4.324 -0.144 RESID 18 (A): CA 53.736 53.736 53.316 0.420 RESID 18 (A): CB 18.574 18.574 19.215 -0.641 RESID 18 (A): H 8.056 8.056 8.027 0.029 RESID 19 (N): N 110.910 110.910 115.500 -4.590 RESID 19 (N): HA 5.022 5.022 4.885 0.137 RESID 19 (N): CA 53.590 53.590 52.884 0.706 RESID 19 (N): CB 41.094 41.094 40.369 0.725 RESID 19 (N): H 7.295 7.295 7.735 -0.440 RESID 20 (L): N 119.881 119.881 121.070 -1.189 RESID 20 (L): HA 4.723 4.723 4.612 0.111 RESID 20 (L): CA 53.487 53.487 54.488 -1.001 RESID 20 (L): CB 43.809 43.809 44.700 -0.891 RESID 20 (L): H 8.134 8.134 7.333 0.801 RESID 21 (D): N 119.289 119.289 124.168 -4.879 RESID 21 (D): HA 5.115 5.115 5.095 0.020 RESID 21 (D): CA 49.573 49.573 52.024 -2.451 RESID 21 (D): CB 41.252 41.252 43.108 -1.856 RESID 21 (D): H 8.081 8.081 8.467 -0.386 RESID 22 (P): HA 3.936 3.936 4.279 -0.343 RESID 22 (P): CA 64.351 64.351 64.944 -0.593 RESID 22 (P): CB 31.527 31.527 32.058 -0.531 RESID 23 (T): N 109.956 109.956 111.626 -1.670 RESID 23 (T): HA 3.770 3.770 4.085 -0.315 RESID 23 (T): CA 65.649 65.649 65.793 -0.144 RESID 23 (T): CB 67.525 67.525 68.151 -0.626 RESID 23 (T): H 8.130 8.130 8.241 -0.111 RESID 24 (K): N 121.423 121.423 121.598 -0.175 RESID 24 (K): HA 4.164 4.164 4.272 -0.108 RESID 24 (K): CA 57.783 57.783 58.686 -0.903 RESID 24 (K): CB 31.429 31.429 32.416 -0.987 RESID 24 (K): H 7.410 7.410 7.751 -0.341 RESID 25 (I): N 118.727 118.727 115.838 2.889 RESID 25 (I): HA 3.448 3.448 3.878 -0.430 RESID 25 (I): CA 63.939 63.939 63.825 0.114 RESID 25 (I): CB 37.148 37.148 37.831 -0.683 RESID 25 (I): H 7.255 7.255 7.398 -0.143 RESID 26 (L): N 117.967 117.967 121.702 -3.735 RESID 26 (L): HA 3.733 3.733 3.931 -0.198 RESID 26 (L): CA 57.584 57.584 58.494 -0.910 RESID 26 (L): CB 40.870 40.870 41.860 -0.990 RESID 26 (L): H 7.893 7.893 7.596 0.297 RESID 27 (E): N 117.202 117.202 118.444 -1.242 RESID 27 (E): HA 3.796 3.796 3.971 -0.175 RESID 27 (E): CA 58.982 58.982 59.683 -0.701 RESID 27 (E): CB 28.774 28.774 29.333 -0.559 RESID 27 (E): H 7.851 7.851 7.704 0.147 RESID 28 (E): N 119.243 119.243 118.222 1.021 RESID 28 (E): HA 4.127 4.127 4.145 -0.018 RESID 28 (E): CA 57.217 57.217 58.067 -0.850 RESID 28 (E): CB 28.199 28.199 29.298 -1.099 RESID 28 (E): H 7.597 7.597 7.874 -0.277 RESID 29 (L): HA 3.875 3.875 4.099 -0.224 RESID 29 (L): CA 57.442 57.442 57.589 -0.147 RESID 29 (L): CB 40.811 40.811 42.276 -1.464 RESID 30 (L): N 121.505 121.505 118.430 3.075 RESID 30 (L): HA 4.115 4.115 4.042 0.073 RESID 30 (L): CA 57.859 57.859 57.214 0.645 RESID 30 (L): CB 41.266 41.266 41.715 -0.449 RESID 30 (L): H 8.508 8.508 7.647 0.861 RESID 31 (R): N 120.484 120.484 117.475 3.009 RESID 31 (R): HA 4.049 4.049 4.127 -0.078 RESID 31 (R): CA 58.469 58.469 58.230 0.239 RESID 31 (R): CB 29.373 29.373 30.194 -0.821 RESID 31 (R): H 8.274 8.274 7.491 0.783 RESID 32 (R): N 114.502 114.502 117.978 -3.476 RESID 32 (R): HA 4.453 4.453 4.427 0.026 RESID 32 (R): CA 53.662 53.662 55.822 -2.160 RESID 32 (R): CB 29.501 29.501 30.418 -0.916 RESID 32 (R): H 7.291 7.291 7.407 -0.116 RESID 33 (G): N 108.310 108.310 107.774 0.536 RESID 33 (G): CA 45.591 45.591 45.379 0.212 RESID 33 (G): H 8.134 8.134 7.637 0.497 RESID 34 (L): N 117.715 117.715 119.277 -1.562 RESID 34 (L): HA 4.405 4.405 4.457 -0.052 RESID 34 (L): CA 53.328 53.328 55.091 -1.763 RESID 34 (L): CB 41.530 41.530 43.100 -1.570 RESID 34 (L): H 8.121 8.121 7.795 0.326 RESID 35 (L): N 119.920 119.920 120.067 -0.147 RESID 35 (L): HA 4.565 4.565 4.460 0.105 RESID 35 (L): CA 52.823 52.823 53.834 -1.011 RESID 35 (L): CB 46.726 46.726 43.978 2.748 RESID 35 (L): H 7.219 7.219 7.452 -0.233 RESID 36 (T): N 115.405 115.405 114.987 0.418 RESID 36 (T): HA 4.743 4.743 4.801 -0.058 RESID 36 (T): CA 59.034 59.034 58.339 0.695 RESID 36 (T): CB 68.143 68.143 69.201 -1.058 RESID 36 (T): H 8.948 8.948 8.194 0.754 RESID 37 (P): HA 4.087 4.087 4.372 -0.285 RESID 37 (P): CA 65.107 65.107 64.957 0.150 RESID 37 (P): CB 30.837 30.837 31.616 -0.779 RESID 38 (A): N 119.090 119.090 120.756 -1.666 RESID 38 (A): HA 4.100 4.100 4.204 -0.104 RESID 38 (A): CA 54.287 54.287 54.852 -0.565 RESID 38 (A): CB 17.689 17.689 18.425 -0.736 RESID 38 (A): H 7.975 7.975 8.305 -0.330 RESID 39 (E): N 120.475 120.475 118.944 1.531 RESID 39 (E): HA 3.785 3.785 4.129 -0.344 RESID 39 (E): CA 58.284 58.284 58.470 -0.186 RESID 39 (E): CB 29.256 29.256 29.460 -0.204 RESID 39 (E): H 7.592 7.592 7.606 -0.014 RESID 40 (L): N 118.126 118.126 121.363 -3.237 RESID 40 (L): HA 3.827 3.827 3.935 -0.108 RESID 40 (L): CA 58.019 58.019 58.140 -0.121 RESID 40 (L): CB 40.944 40.944 42.117 -1.173 RESID 40 (L): H 7.878 7.878 8.044 -0.166 RESID 41 (Q): N 116.956 116.956 116.389 0.567 RESID 41 (Q): HA 3.711 3.711 3.967 -0.256 RESID 41 (Q): CA 57.560 57.560 58.664 -1.104 RESID 41 (Q): CB 27.534 27.534 28.097 -0.563 RESID 41 (Q): H 7.957 7.957 8.001 -0.044 RESID 42 (E): N 117.014 117.014 120.689 -3.675 RESID 42 (E): HA 4.035 4.035 4.180 -0.145 RESID 42 (E): CA 58.865 58.865 59.132 -0.267 RESID 42 (E): CB 29.099 29.099 29.792 -0.693 RESID 42 (E): H 7.676 7.676 7.594 0.082 RESID 43 (V): N 116.546 116.546 119.084 -2.538 RESID 43 (V): HA 3.668 3.668 3.887 -0.219 RESID 43 (V): CA 65.594 65.594 64.952 0.642 RESID 43 (V): CB 30.619 30.619 32.003 -1.384 RESID 43 (V): H 7.566 7.566 7.547 0.019 RESID 44 (L): N 118.168 118.168 118.134 0.034 RESID 44 (L): HA 3.945 3.945 4.290 -0.345 RESID 44 (L): CA 56.364 56.364 56.564 -0.200 RESID 44 (L): CB 40.548 40.548 42.378 -1.830 RESID 44 (L): H 8.199 8.199 8.174 0.026 RESID 45 (D): N 116.834 116.834 118.440 -1.606 RESID 45 (D): HA 4.478 4.478 4.525 -0.047 RESID 45 (D): CA 54.734 54.734 56.590 -1.856 RESID 45 (D): CB 40.556 40.556 41.737 -1.181 RESID 45 (D): H 7.776 7.776 7.566 0.210 RESID 46 (L): N 121.360 121.360 117.800 3.560 RESID 46 (L): HA 4.442 4.442 4.379 0.063 RESID 46 (L): CA 54.059 54.059 55.305 -1.246 RESID 46 (L): CB 41.147 41.147 42.410 -1.263 RESID 46 (L): H 7.548 7.548 7.413 0.135 RESID 47 (K): N 116.693 116.693 120.378 -3.685 RESID 47 (K): HA 4.177 4.177 4.423 -0.246 RESID 47 (K): CA 57.459 57.459 55.849 1.610 RESID 47 (K): CB 32.785 32.785 32.506 0.279 RESID 47 (K): H 8.586 8.586 8.491 0.095 RESID 48 (T): N 107.567 107.567 113.989 -6.422 RESID 48 (T): HA 5.013 5.013 4.756 0.257 RESID 48 (T): CA 57.421 57.421 58.479 -1.058 RESID 48 (T): CB 69.457 69.457 68.935 0.522 RESID 48 (T): H 7.459 7.459 7.570 -0.111 RESID 49 (P): HA 4.336 4.336 4.165 0.171 RESID 49 (P): CA 64.167 64.167 65.500 -1.333 RESID 49 (P): CB 31.248 31.248 31.802 -0.554 RESID 50 (E): N 117.217 117.217 116.551 0.666 RESID 50 (E): HA 3.818 3.818 3.960 -0.142 RESID 50 (E): CA 60.106 60.106 59.928 0.178 RESID 50 (E): CB 28.104 28.104 28.976 -0.872 RESID 50 (E): H 9.036 9.036 8.836 0.200 RESID 51 (E): N 117.482 117.482 119.536 -2.054 RESID 51 (E): HA 3.911 3.911 4.051 -0.140 RESID 51 (E): CA 58.607 58.607 59.056 -0.450 RESID 51 (E): CB 30.604 30.604 29.372 1.232 RESID 51 (E): H 7.561 7.561 7.721 -0.160 RESID 52 (Q): N 118.967 118.967 119.032 -0.065 RESID 52 (Q): HA 3.789 3.789 3.977 -0.188 RESID 52 (Q): CA 58.970 58.970 59.174 -0.204 RESID 52 (Q): CB 27.522 27.522 28.631 -1.109 RESID 52 (Q): H 8.125 8.125 8.102 0.023 RESID 53 (A): N 119.946 119.946 121.610 -1.664 RESID 53 (A): HA 3.747 3.747 3.968 -0.221 RESID 53 (A): CA 54.759 54.759 55.149 -0.390 RESID 53 (A): CB 18.354 18.354 18.258 0.096 RESID 53 (A): H 8.698 8.698 7.706 0.992 RESID 54 (K): N 115.558 115.558 118.208 -2.650 RESID 54 (K): HA 3.692 3.692 3.896 -0.204 RESID 54 (K): CA 59.136 59.136 59.430 -0.294 RESID 54 (K): CB 31.793 31.793 32.213 -0.420 RESID 54 (K): H 7.647 7.647 7.687 -0.040 RESID 55 (K): N 119.514 119.514 119.391 0.123 RESID 55 (K): HA 3.852 3.852 3.709 0.143 RESID 55 (K): CA 56.369 56.369 58.896 -2.527 RESID 55 (K): CB 30.101 30.101 31.970 -1.869 RESID 55 (K): H 7.593 7.593 7.817 -0.224 RESID 56 (L): N 118.162 118.162 120.990 -2.828 RESID 56 (L): HA 3.835 3.835 4.181 -0.346 RESID 56 (L): CA 57.881 57.881 58.245 -0.364 RESID 56 (L): CB 41.062 41.062 42.199 -1.137 RESID 56 (L): H 8.035 8.035 7.396 0.639 RESID 57 (I): N 116.360 116.360 118.054 -1.694 RESID 57 (I): HA 3.532 3.532 3.545 -0.013 RESID 57 (I): CA 62.607 62.607 65.305 -2.698 RESID 57 (I): CB 35.192 35.192 37.468 -2.276 RESID 57 (I): H 7.769 7.769 8.001 -0.232 RESID 58 (D): N 121.683 121.683 119.834 1.849 RESID 58 (D): HA 4.236 4.236 4.409 -0.173 RESID 58 (D): CA 57.080 57.080 57.664 -0.584 RESID 58 (D): CB 39.997 39.997 40.440 -0.443 RESID 58 (D): H 7.859 7.859 7.713 0.146 RESID 59 (F): N 115.587 115.587 116.810 -1.223 RESID 59 (F): HA 4.450 4.450 4.408 0.042 RESID 59 (F): CA 57.353 57.353 59.516 -2.163 RESID 59 (F): CB 36.750 36.750 39.368 -2.618 RESID 59 (F): H 7.968 7.968 7.314 0.654 RESID 60 (I): N 117.997 117.997 113.954 4.043 RESID 60 (I): HA 3.784 3.784 4.195 -0.411 RESID 60 (I): CA 63.825 63.825 62.078 1.747 RESID 60 (I): CB 37.937 37.937 38.299 -0.362 RESID 60 (I): H 7.787 7.787 7.549 0.238 RESID 61 (L): HA 4.133 4.133 4.283 -0.150 RESID 61 (L): CA 55.461 55.461 55.539 -0.078 RESID 61 (L): CB 39.989 39.989 42.416 -2.427 N HA C CA CB H RESID 3 (P): ----- -0.156 ----- 0.088 -0.970 ----- RESID 4 (E): -0.734 -0.176 ----- 0.345 -0.858 0.189 RESID 5 (Q): 3.026 -0.552 ----- 0.316 -1.220 -0.587 RESID 6 (R): 0.697 -0.151 ----- 1.009 -0.856 -0.066 RESID 7 (E): 0.509 -0.292 ----- -0.144 -1.022 0.110 RESID 8 (F): 2.019 0.040 ----- -1.780 -0.252 0.143 RESID 9 (L): -1.845 -0.250 ----- -1.664 -1.249 -0.347 RESID 10 (P): ----- -0.270 ----- 1.320 -0.629 ----- RESID 11 (E): 0.555 -0.383 ----- 0.808 -2.152 -0.112 RESID 12 (I): 2.328 -0.640 ----- 0.632 -0.568 0.062 RESID 13 (L): -1.108 -0.359 ----- -0.457 0.416 -0.067 RESID 14 (A): -2.585 -0.045 ----- -0.885 -0.872 0.209 RESID 15 (E): 0.342 -0.086 ----- -0.555 -1.298 -0.829 RESID 16 (I): -2.106 -0.423 ----- 1.220 -1.010 0.187 RESID 17 (I): -3.728 -0.100 ----- -1.459 -0.242 0.660 RESID 18 (A): -0.805 -0.144 ----- 0.420 -0.641 0.029 RESID 19 (N): -4.590 0.137 ----- 0.706 0.725 -0.440 RESID 20 (L): -1.189 0.111 ----- -1.001 -0.891 0.801 RESID 21 (D): -4.879 0.020 ----- -2.451 -1.856 -0.386 RESID 22 (P): ----- -0.343 ----- -0.593 -0.531 ----- RESID 23 (T): -1.670 -0.315 ----- -0.144 -0.626 -0.111 RESID 24 (K): -0.175 -0.108 ----- -0.903 -0.987 -0.341 RESID 25 (I): 2.889 -0.430 ----- 0.114 -0.683 -0.143 RESID 26 (L): -3.735 -0.198 ----- -0.910 -0.990 0.297 RESID 27 (E): -1.242 -0.175 ----- -0.701 -0.559 0.147 RESID 28 (E): 1.021 -0.018 ----- -0.850 -1.099 -0.277 RESID 29 (L): ----- -0.224 ----- -0.147 -1.464 ----- RESID 30 (L): 3.075 0.073 ----- 0.645 -0.449 0.861 RESID 31 (R): 3.009 -0.078 ----- 0.239 -0.821 0.783 RESID 32 (R): -3.476 0.026 ----- -2.160 -0.916 -0.116 RESID 33 (G): 0.536 ----- ----- 0.212 ----- 0.497 RESID 34 (L): -1.562 -0.052 ----- -1.763 -1.570 0.326 RESID 35 (L): -0.147 0.105 ----- -1.011 2.748 -0.233 RESID 36 (T): 0.418 -0.058 ----- 0.695 -1.058 0.754 RESID 37 (P): ----- -0.285 ----- 0.150 -0.779 ----- RESID 38 (A): -1.666 -0.104 ----- -0.565 -0.736 -0.330 RESID 39 (E): 1.531 -0.344 ----- -0.186 -0.204 -0.014 RESID 40 (L): -3.237 -0.108 ----- -0.121 -1.173 -0.166 RESID 41 (Q): 0.567 -0.256 ----- -1.104 -0.563 -0.044 RESID 42 (E): -3.675 -0.145 ----- -0.267 -0.693 0.082 RESID 43 (V): -2.538 -0.219 ----- 0.642 -1.384 0.019 RESID 44 (L): 0.034 -0.345 ----- -0.200 -1.830 0.026 RESID 45 (D): -1.606 -0.047 ----- -1.856 -1.181 0.210 RESID 46 (L): 3.560 0.063 ----- -1.246 -1.263 0.135 RESID 47 (K): -3.685 -0.246 ----- 1.610 0.279 0.095 RESID 48 (T): -6.422 0.257 ----- -1.058 0.522 -0.111 RESID 49 (P): ----- 0.171 ----- -1.333 -0.554 ----- RESID 50 (E): 0.666 -0.142 ----- 0.178 -0.872 0.200 RESID 51 (E): -2.054 -0.140 ----- -0.450 1.232 -0.160 RESID 52 (Q): -0.065 -0.188 ----- -0.204 -1.109 0.023 RESID 53 (A): -1.664 -0.221 ----- -0.390 0.096 0.992 RESID 54 (K): -2.650 -0.204 ----- -0.294 -0.420 -0.040 RESID 55 (K): 0.123 0.143 ----- -2.527 -1.869 -0.224 RESID 56 (L): -2.828 -0.346 ----- -0.364 -1.137 0.639 RESID 57 (I): -1.694 -0.013 ----- -2.698 -2.276 -0.232 RESID 58 (D): 1.849 -0.173 ----- -0.584 -0.443 0.146 RESID 59 (F): -1.223 0.042 ----- -2.163 -2.618 0.654 RESID 60 (I): 4.043 -0.411 ----- 1.747 -0.362 0.238 RESID 61 (L): ----- -0.150 ----- -0.078 -2.427 ----- DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 53 Average Difference: 0.709 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 61 Average Difference: 0.136 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 60 Average Difference: 0.412 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 59 Average Difference: 0.808 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 53 Average Difference: -0.088 +/- 0.382 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 118.702 -2.358 RESID 2 (T): HA 4.607 4.607 4.859 -0.252 RESID 2 (T): CA 59.469 59.469 59.695 -0.226 RESID 2 (T): CB 67.629 67.629 70.209 -2.580 RESID 2 (T): H 8.950 8.950 7.970 0.980 RESID 3 (P): HA 4.175 4.175 4.303 -0.128 RESID 3 (P): CA 65.183 65.183 64.830 0.353 RESID 3 (P): CB 30.966 30.966 32.141 -1.175 RESID 4 (E): N 116.437 116.437 118.166 -1.729 RESID 4 (E): HA 4.016 4.016 4.196 -0.180 RESID 4 (E): CA 59.826 59.826 59.210 0.616 RESID 4 (E): CB 28.264 28.264 29.288 -1.024 RESID 4 (E): H 8.943 8.943 8.594 0.349 RESID 5 (Q): N 120.183 120.183 117.330 2.853 RESID 5 (Q): HA 3.744 3.744 4.335 -0.591 RESID 5 (Q): CA 59.099 59.099 58.508 0.591 RESID 5 (Q): CB 27.841 27.841 29.261 -1.420 RESID 5 (Q): H 7.708 7.708 7.644 0.064 RESID 6 (R): N 119.108 119.108 119.681 -0.573 RESID 6 (R): HA 4.090 4.090 4.168 -0.078 RESID 6 (R): CA 58.959 58.959 58.542 0.417 RESID 6 (R): CB 29.179 29.179 30.284 -1.105 RESID 6 (R): H 8.391 8.391 7.953 0.438 RESID 7 (E): N 116.726 116.726 116.160 0.566 RESID 7 (E): HA 4.095 4.095 4.245 -0.150 RESID 7 (E): CA 57.354 57.354 57.861 -0.507 RESID 7 (E): CB 29.141 29.141 30.366 -1.224 RESID 7 (E): H 8.000 8.000 7.917 0.083 RESID 8 (F): N 119.217 119.217 117.127 2.090 RESID 8 (F): HA 4.660 4.660 4.603 0.057 RESID 8 (F): CA 58.055 58.055 59.944 -1.889 RESID 8 (F): CB 40.736 40.736 40.840 -0.104 RESID 8 (F): H 7.706 7.706 7.634 0.072 RESID 9 (L): N 119.532 119.532 121.803 -2.271 RESID 9 (L): HA 3.992 3.992 4.218 -0.226 RESID 9 (L): CA 58.626 58.626 60.327 -1.701 RESID 9 (L): CB 39.294 39.294 40.121 -0.827 RESID 9 (L): H 7.840 7.840 8.319 -0.479 RESID 10 (P): HA 4.105 4.105 4.268 -0.163 RESID 10 (P): CA 65.682 65.682 65.305 0.378 RESID 10 (P): CB 30.489 30.489 31.093 -0.604 RESID 11 (E): N 116.603 116.603 116.787 -0.184 RESID 11 (E): HA 3.979 3.979 4.212 -0.233 RESID 11 (E): CA 58.338 58.338 58.809 -0.471 RESID 11 (E): CB 28.364 28.364 29.798 -1.434 RESID 11 (E): H 8.019 8.019 8.139 -0.120 RESID 12 (I): N 120.060 120.060 117.584 2.476 RESID 12 (I): HA 3.322 3.322 4.007 -0.685 RESID 12 (I): CA 64.525 64.525 63.304 1.220 RESID 12 (I): CB 37.118 37.118 37.593 -0.475 RESID 12 (I): H 7.398 7.398 7.304 0.094 RESID 13 (L): N 117.822 117.822 120.766 -2.944 RESID 13 (L): HA 3.701 3.701 3.843 -0.142 RESID 13 (L): CA 57.359 57.359 58.428 -1.069 RESID 13 (L): CB 40.532 40.532 41.348 -0.816 RESID 13 (L): H 7.492 7.492 7.803 -0.311 RESID 14 (A): N 118.447 118.447 120.054 -1.607 RESID 14 (A): HA 3.951 3.951 3.971 -0.020 RESID 14 (A): CA 54.165 54.165 54.816 -0.651 RESID 14 (A): CB 17.236 17.236 18.203 -0.968 RESID 14 (A): H 8.038 8.038 8.049 -0.011 RESID 15 (E): N 117.320 117.320 117.323 -0.003 RESID 15 (E): HA 4.092 4.092 4.126 -0.034 RESID 15 (E): CA 57.492 57.492 58.259 -0.767 RESID 15 (E): CB 28.447 28.447 29.710 -1.264 RESID 15 (E): H 7.085 7.085 7.853 -0.768 RESID 16 (I): N 116.223 116.223 119.322 -3.099 RESID 16 (I): HA 3.608 3.608 3.964 -0.356 RESID 16 (I): CA 64.020 64.020 63.306 0.714 RESID 16 (I): CB 37.722 37.722 38.709 -0.987 RESID 16 (I): H 7.331 7.331 7.399 -0.068 RESID 17 (I): N 116.602 116.602 119.492 -2.890 RESID 17 (I): HA 3.648 3.648 3.743 -0.095 RESID 17 (I): CA 63.279 63.279 64.400 -1.121 RESID 17 (I): CB 37.459 37.459 37.772 -0.313 RESID 17 (I): H 8.214 8.214 7.462 0.752 RESID 18 (A): N 119.329 119.329 120.296 -0.967 RESID 18 (A): HA 4.180 4.180 4.225 -0.045 RESID 18 (A): CA 53.736 53.736 53.540 0.196 RESID 18 (A): CB 18.574 18.574 19.441 -0.867 RESID 18 (A): H 8.056 8.056 7.830 0.226 RESID 19 (N): N 110.910 110.910 115.219 -4.309 RESID 19 (N): HA 5.022 5.022 4.822 0.200 RESID 19 (N): CA 53.590 53.590 54.142 -0.552 RESID 19 (N): CB 41.094 41.094 40.711 0.383 RESID 19 (N): H 7.295 7.295 8.016 -0.721 RESID 20 (L): N 119.881 119.881 122.356 -2.475 RESID 20 (L): HA 4.723 4.723 3.754 0.969 RESID 20 (L): CA 53.487 53.487 55.624 -2.137 RESID 20 (L): CB 43.809 43.809 42.663 1.146 RESID 20 (L): H 8.134 8.134 7.541 0.593 RESID 21 (D): N 119.289 119.289 124.077 -4.788 RESID 21 (D): HA 5.115 5.115 5.045 0.070 RESID 21 (D): CA 49.573 49.573 51.855 -2.282 RESID 21 (D): CB 41.252 41.252 42.478 -1.226 RESID 21 (D): H 8.081 8.081 8.165 -0.084 RESID 22 (P): HA 3.936 3.936 4.228 -0.292 RESID 22 (P): CA 64.351 64.351 65.108 -0.757 RESID 22 (P): CB 31.527 31.527 31.933 -0.406 RESID 23 (T): N 109.956 109.956 110.697 -0.741 RESID 23 (T): HA 3.770 3.770 4.144 -0.374 RESID 23 (T): CA 65.649 65.649 66.026 -0.377 RESID 23 (T): CB 67.525 67.525 68.453 -0.928 RESID 23 (T): H 8.130 8.130 8.127 0.003 RESID 24 (K): N 121.423 121.423 122.376 -0.953 RESID 24 (K): HA 4.164 4.164 4.279 -0.115 RESID 24 (K): CA 57.783 57.783 59.169 -1.386 RESID 24 (K): CB 31.429 31.429 32.591 -1.162 RESID 24 (K): H 7.410 7.410 7.780 -0.370 RESID 25 (I): N 118.727 118.727 116.322 2.405 RESID 25 (I): HA 3.448 3.448 3.918 -0.470 RESID 25 (I): CA 63.939 63.939 64.090 -0.151 RESID 25 (I): CB 37.148 37.148 37.836 -0.688 RESID 25 (I): H 7.255 7.255 7.596 -0.341 RESID 26 (L): N 117.967 117.967 121.453 -3.486 RESID 26 (L): HA 3.733 3.733 3.971 -0.238 RESID 26 (L): CA 57.584 57.584 58.516 -0.932 RESID 26 (L): CB 40.870 40.870 41.614 -0.744 RESID 26 (L): H 7.893 7.893 7.639 0.254 RESID 27 (E): N 117.202 117.202 118.910 -1.708 RESID 27 (E): HA 3.796 3.796 3.958 -0.162 RESID 27 (E): CA 58.982 58.982 59.992 -1.010 RESID 27 (E): CB 28.774 28.774 29.273 -0.499 RESID 27 (E): H 7.851 7.851 7.653 0.198 RESID 28 (E): N 119.243 119.243 119.209 0.034 RESID 28 (E): HA 4.127 4.127 4.199 -0.072 RESID 28 (E): CA 57.217 57.217 58.697 -1.480 RESID 28 (E): CB 28.199 28.199 29.469 -1.270 RESID 28 (E): H 7.597 7.597 8.025 -0.428 RESID 29 (L): HA 3.875 3.875 4.057 -0.182 RESID 29 (L): CA 57.442 57.442 57.600 -0.158 RESID 29 (L): CB 40.811 40.811 41.970 -1.159 RESID 30 (L): N 121.505 121.505 118.692 2.813 RESID 30 (L): HA 4.115 4.115 4.038 0.077 RESID 30 (L): CA 57.859 57.859 57.373 0.486 RESID 30 (L): CB 41.266 41.266 41.668 -0.402 RESID 30 (L): H 8.508 8.508 7.786 0.722 RESID 31 (R): N 120.484 120.484 117.847 2.637 RESID 31 (R): HA 4.049 4.049 4.105 -0.056 RESID 31 (R): CA 58.469 58.469 58.528 -0.059 RESID 31 (R): CB 29.373 29.373 30.116 -0.743 RESID 31 (R): H 8.274 8.274 7.526 0.748 RESID 32 (R): N 114.502 114.502 117.878 -3.376 RESID 32 (R): HA 4.453 4.453 4.384 0.069 RESID 32 (R): CA 53.662 53.662 56.349 -2.687 RESID 32 (R): CB 29.501 29.501 30.545 -1.044 RESID 32 (R): H 7.291 7.291 7.721 -0.430 RESID 33 (G): N 108.310 108.310 107.250 1.060 RESID 33 (G): CA 45.591 45.591 45.263 0.328 RESID 33 (G): H 8.134 8.134 7.534 0.600 RESID 34 (L): N 117.715 117.715 119.531 -1.816 RESID 34 (L): HA 4.405 4.405 4.447 -0.042 RESID 34 (L): CA 53.328 53.328 55.416 -2.088 RESID 34 (L): CB 41.530 41.530 42.987 -1.457 RESID 34 (L): H 8.121 8.121 7.948 0.173 RESID 35 (L): N 119.920 119.920 119.026 0.894 RESID 35 (L): HA 4.565 4.565 4.529 0.036 RESID 35 (L): CA 52.823 52.823 53.885 -1.062 RESID 35 (L): CB 46.726 46.726 44.318 2.408 RESID 35 (L): H 7.219 7.219 7.394 -0.175 RESID 36 (T): N 115.405 115.405 115.148 0.257 RESID 36 (T): HA 4.743 4.743 4.779 -0.036 RESID 36 (T): CA 59.034 59.034 58.468 0.566 RESID 36 (T): CB 68.143 68.143 69.213 -1.070 RESID 36 (T): H 8.948 8.948 8.116 0.832 RESID 37 (P): HA 4.087 4.087 4.307 -0.220 RESID 37 (P): CA 65.107 65.107 65.190 -0.083 RESID 37 (P): CB 30.837 30.837 31.368 -0.531 RESID 38 (A): N 119.090 119.090 119.757 -0.667 RESID 38 (A): HA 4.100 4.100 4.196 -0.096 RESID 38 (A): CA 54.287 54.287 54.836 -0.549 RESID 38 (A): CB 17.689 17.689 18.408 -0.719 RESID 38 (A): H 7.975 7.975 8.335 -0.360 RESID 39 (E): N 120.475 120.475 118.859 1.616 RESID 39 (E): HA 3.785 3.785 4.068 -0.283 RESID 39 (E): CA 58.284 58.284 58.511 -0.227 RESID 39 (E): CB 29.256 29.256 29.377 -0.121 RESID 39 (E): H 7.592 7.592 7.611 -0.019 RESID 40 (L): N 118.126 118.126 121.410 -3.284 RESID 40 (L): HA 3.827 3.827 3.923 -0.096 RESID 40 (L): CA 58.019 58.019 58.230 -0.211 RESID 40 (L): CB 40.944 40.944 42.130 -1.186 RESID 40 (L): H 7.878 7.878 7.956 -0.078 RESID 41 (Q): N 116.956 116.956 116.937 0.019 RESID 41 (Q): HA 3.711 3.711 3.960 -0.249 RESID 41 (Q): CA 57.560 57.560 58.916 -1.356 RESID 41 (Q): CB 27.534 27.534 28.198 -0.664 RESID 41 (Q): H 7.957 7.957 8.010 -0.053 RESID 42 (E): N 117.014 117.014 119.708 -2.694 RESID 42 (E): HA 4.035 4.035 4.176 -0.141 RESID 42 (E): CA 58.865 58.865 59.128 -0.263 RESID 42 (E): CB 29.099 29.099 29.458 -0.359 RESID 42 (E): H 7.676 7.676 7.572 0.104 RESID 43 (V): N 116.546 116.546 119.289 -2.743 RESID 43 (V): HA 3.668 3.668 3.923 -0.255 RESID 43 (V): CA 65.594 65.594 64.859 0.735 RESID 43 (V): CB 30.619 30.619 32.085 -1.466 RESID 43 (V): H 7.566 7.566 7.518 0.048 RESID 44 (L): N 118.168 118.168 117.924 0.244 RESID 44 (L): HA 3.945 3.945 4.244 -0.299 RESID 44 (L): CA 56.364 56.364 56.653 -0.289 RESID 44 (L): CB 40.548 40.548 42.326 -1.778 RESID 44 (L): H 8.199 8.199 8.269 -0.070 RESID 45 (D): N 116.834 116.834 117.967 -1.133 RESID 45 (D): HA 4.478 4.478 4.502 -0.024 RESID 45 (D): CA 54.734 54.734 56.787 -2.053 RESID 45 (D): CB 40.556 40.556 41.599 -1.043 RESID 45 (D): H 7.776 7.776 7.518 0.258 RESID 46 (L): N 121.360 121.360 117.541 3.819 RESID 46 (L): HA 4.442 4.442 4.414 0.028 RESID 46 (L): CA 54.059 54.059 55.206 -1.147 RESID 46 (L): CB 41.147 41.147 42.441 -1.294 RESID 46 (L): H 7.548 7.548 7.398 0.150 RESID 47 (K): N 116.693 116.693 119.957 -3.264 RESID 47 (K): HA 4.177 4.177 4.432 -0.255 RESID 47 (K): CA 57.459 57.459 56.024 1.435 RESID 47 (K): CB 32.785 32.785 32.671 0.114 RESID 47 (K): H 8.586 8.586 8.515 0.071 RESID 48 (T): N 107.567 107.567 114.373 -6.806 RESID 48 (T): HA 5.013 5.013 4.745 0.268 RESID 48 (T): CA 57.421 57.421 59.076 -1.655 RESID 48 (T): CB 69.457 69.457 68.536 0.921 RESID 48 (T): H 7.459 7.459 7.619 -0.160 RESID 49 (P): HA 4.336 4.336 4.209 0.127 RESID 49 (P): CA 64.167 64.167 65.524 -1.357 RESID 49 (P): CB 31.248 31.248 31.899 -0.651 RESID 50 (E): N 117.217 117.217 116.433 0.784 RESID 50 (E): HA 3.818 3.818 3.950 -0.132 RESID 50 (E): CA 60.106 60.106 59.906 0.200 RESID 50 (E): CB 28.104 28.104 28.996 -0.892 RESID 50 (E): H 9.036 9.036 8.853 0.183 RESID 51 (E): N 117.482 117.482 119.451 -1.969 RESID 51 (E): HA 3.911 3.911 4.065 -0.154 RESID 51 (E): CA 58.607 58.607 58.990 -0.383 RESID 51 (E): CB 30.604 30.604 29.414 1.190 RESID 51 (E): H 7.561 7.561 7.728 -0.167 RESID 52 (Q): N 118.967 118.967 119.131 -0.164 RESID 52 (Q): HA 3.789 3.789 3.953 -0.164 RESID 52 (Q): CA 58.970 58.970 59.147 -0.177 RESID 52 (Q): CB 27.522 27.522 28.601 -1.079 RESID 52 (Q): H 8.125 8.125 8.004 0.121 RESID 53 (A): N 119.946 119.946 121.561 -1.615 RESID 53 (A): HA 3.747 3.747 3.937 -0.190 RESID 53 (A): CA 54.759 54.759 55.224 -0.465 RESID 53 (A): CB 18.354 18.354 18.310 0.044 RESID 53 (A): H 8.698 8.698 7.664 1.034 RESID 54 (K): N 115.558 115.558 117.312 -1.754 RESID 54 (K): HA 3.692 3.692 3.971 -0.279 RESID 54 (K): CA 59.136 59.136 59.122 0.014 RESID 54 (K): CB 31.793 31.793 32.104 -0.311 RESID 54 (K): H 7.647 7.647 7.612 0.035 RESID 55 (K): N 119.514 119.514 119.757 -0.243 RESID 55 (K): HA 3.852 3.852 4.031 -0.179 RESID 55 (K): CA 56.369 56.369 58.831 -2.462 RESID 55 (K): CB 30.101 30.101 32.256 -2.155 RESID 55 (K): H 7.593 7.593 7.882 -0.289 RESID 56 (L): N 118.162 118.162 121.023 -2.861 RESID 56 (L): HA 3.835 3.835 4.196 -0.361 RESID 56 (L): CA 57.881 57.881 58.189 -0.308 RESID 56 (L): CB 41.062 41.062 42.258 -1.196 RESID 56 (L): H 8.035 8.035 7.557 0.478 RESID 57 (I): N 116.360 116.360 118.099 -1.739 RESID 57 (I): HA 3.532 3.532 3.580 -0.048 RESID 57 (I): CA 62.607 62.607 65.324 -2.717 RESID 57 (I): CB 35.192 35.192 37.472 -2.280 RESID 57 (I): H 7.769 7.769 7.810 -0.041 RESID 58 (D): N 121.683 121.683 120.451 1.232 RESID 58 (D): HA 4.236 4.236 4.396 -0.160 RESID 58 (D): CA 57.080 57.080 57.158 -0.078 RESID 58 (D): CB 39.997 39.997 40.810 -0.813 RESID 58 (D): H 7.859 7.859 7.741 0.118 RESID 59 (F): N 115.587 115.587 116.139 -0.552 RESID 59 (F): HA 4.450 4.450 4.428 0.022 RESID 59 (F): CA 57.353 57.353 59.893 -2.540 RESID 59 (F): CB 36.750 36.750 39.616 -2.866 RESID 59 (F): H 7.968 7.968 7.326 0.642 RESID 60 (I): N 117.997 117.997 114.394 3.603 RESID 60 (I): HA 3.784 3.784 4.260 -0.476 RESID 60 (I): CA 63.825 63.825 62.815 1.010 RESID 60 (I): CB 37.937 37.937 38.080 -0.143 RESID 60 (I): H 7.787 7.787 7.471 0.316 RESID 61 (L): HA 4.133 4.133 4.251 -0.118 RESID 61 (L): CA 55.461 55.461 56.055 -0.594 RESID 61 (L): CB 39.989 39.989 42.147 -2.158 N HA C CA CB H RESID 3 (P): ----- -0.128 ----- 0.353 -1.175 ----- RESID 4 (E): -1.729 -0.180 ----- 0.616 -1.024 0.349 RESID 5 (Q): 2.853 -0.591 ----- 0.591 -1.420 0.064 RESID 6 (R): -0.573 -0.078 ----- 0.417 -1.105 0.438 RESID 7 (E): 0.566 -0.150 ----- -0.507 -1.224 0.083 RESID 8 (F): 2.090 0.057 ----- -1.889 -0.104 0.072 RESID 9 (L): -2.271 -0.226 ----- -1.701 -0.827 -0.479 RESID 10 (P): ----- -0.163 ----- 0.378 -0.604 ----- RESID 11 (E): -0.184 -0.233 ----- -0.471 -1.434 -0.120 RESID 12 (I): 2.476 -0.685 ----- 1.220 -0.475 0.094 RESID 13 (L): -2.944 -0.142 ----- -1.069 -0.816 -0.311 RESID 14 (A): -1.607 -0.020 ----- -0.651 -0.968 -0.011 RESID 15 (E): -0.003 -0.034 ----- -0.767 -1.264 -0.768 RESID 16 (I): -3.099 -0.356 ----- 0.714 -0.987 -0.068 RESID 17 (I): -2.890 -0.095 ----- -1.121 -0.313 0.752 RESID 18 (A): -0.967 -0.045 ----- 0.196 -0.867 0.226 RESID 19 (N): -4.309 0.200 ----- -0.552 0.383 -0.721 RESID 20 (L): -2.475 0.969 ----- -2.137 1.146 0.593 RESID 21 (D): -4.788 0.070 ----- -2.282 -1.226 -0.084 RESID 22 (P): ----- -0.292 ----- -0.757 -0.406 ----- RESID 23 (T): -0.741 -0.374 ----- -0.377 -0.928 0.003 RESID 24 (K): -0.953 -0.115 ----- -1.386 -1.162 -0.370 RESID 25 (I): 2.405 -0.470 ----- -0.151 -0.688 -0.341 RESID 26 (L): -3.486 -0.238 ----- -0.932 -0.744 0.254 RESID 27 (E): -1.708 -0.162 ----- -1.010 -0.499 0.198 RESID 28 (E): 0.034 -0.072 ----- -1.480 -1.270 -0.428 RESID 29 (L): ----- -0.182 ----- -0.158 -1.159 ----- RESID 30 (L): 2.813 0.077 ----- 0.486 -0.402 0.722 RESID 31 (R): 2.637 -0.056 ----- -0.059 -0.743 0.748 RESID 32 (R): -3.376 0.069 ----- -2.687 -1.044 -0.430 RESID 33 (G): 1.060 ----- ----- 0.328 ----- 0.600 RESID 34 (L): -1.816 -0.042 ----- -2.088 -1.457 0.173 RESID 35 (L): 0.894 0.036 ----- -1.062 2.408 -0.175 RESID 36 (T): 0.257 -0.036 ----- 0.566 -1.070 0.832 RESID 37 (P): ----- -0.220 ----- -0.083 -0.531 ----- RESID 38 (A): -0.667 -0.096 ----- -0.549 -0.719 -0.360 RESID 39 (E): 1.616 -0.283 ----- -0.227 -0.121 -0.019 RESID 40 (L): -3.284 -0.096 ----- -0.211 -1.186 -0.078 RESID 41 (Q): 0.019 -0.249 ----- -1.356 -0.664 -0.053 RESID 42 (E): -2.694 -0.141 ----- -0.263 -0.359 0.104 RESID 43 (V): -2.743 -0.255 ----- 0.735 -1.466 0.048 RESID 44 (L): 0.244 -0.299 ----- -0.289 -1.778 -0.070 RESID 45 (D): -1.133 -0.024 ----- -2.053 -1.043 0.258 RESID 46 (L): 3.819 0.028 ----- -1.147 -1.294 0.150 RESID 47 (K): -3.264 -0.255 ----- 1.435 0.114 0.071 RESID 48 (T): -6.806 0.268 ----- -1.655 0.921 -0.160 RESID 49 (P): ----- 0.127 ----- -1.357 -0.651 ----- RESID 50 (E): 0.784 -0.132 ----- 0.200 -0.892 0.183 RESID 51 (E): -1.969 -0.154 ----- -0.383 1.190 -0.167 RESID 52 (Q): -0.164 -0.164 ----- -0.177 -1.079 0.121 RESID 53 (A): -1.615 -0.190 ----- -0.465 0.044 1.034 RESID 54 (K): -1.754 -0.279 ----- 0.014 -0.311 0.035 RESID 55 (K): -0.243 -0.179 ----- -2.462 -2.155 -0.289 RESID 56 (L): -2.861 -0.361 ----- -0.308 -1.196 0.478 RESID 57 (I): -1.739 -0.048 ----- -2.717 -2.280 -0.041 RESID 58 (D): 1.232 -0.160 ----- -0.078 -0.813 0.118 RESID 59 (F): -0.552 0.022 ----- -2.540 -2.866 0.642 RESID 60 (I): 3.603 -0.476 ----- 1.010 -0.143 0.316 RESID 61 (L): ----- -0.118 ----- -0.594 -2.158 ----- DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 53 Average Difference: 0.837 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 61 Average Difference: 0.112 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 60 Average Difference: 0.586 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 59 Average Difference: 0.805 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 53 Average Difference: -0.098 +/- 0.402 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 117.917 -1.573 RESID 2 (T): HA 4.607 4.607 4.864 -0.257 RESID 2 (T): CA 59.469 59.469 59.665 -0.196 RESID 2 (T): CB 67.629 67.629 69.619 -1.990 RESID 2 (T): H 8.950 8.950 8.409 0.541 RESID 3 (P): HA 4.175 4.175 4.304 -0.129 RESID 3 (P): CA 65.183 65.183 64.712 0.471 RESID 3 (P): CB 30.966 30.966 32.082 -1.116 RESID 4 (E): N 116.437 116.437 117.894 -1.457 RESID 4 (E): HA 4.016 4.016 4.205 -0.189 RESID 4 (E): CA 59.826 59.826 59.392 0.434 RESID 4 (E): CB 28.264 28.264 29.365 -1.101 RESID 4 (E): H 8.943 8.943 8.642 0.301 RESID 5 (Q): N 120.183 120.183 118.965 1.218 RESID 5 (Q): HA 3.744 3.744 4.358 -0.614 RESID 5 (Q): CA 59.099 59.099 58.816 0.282 RESID 5 (Q): CB 27.841 27.841 29.155 -1.314 RESID 5 (Q): H 7.708 7.708 7.774 -0.066 RESID 6 (R): N 119.108 119.108 118.229 0.879 RESID 6 (R): HA 4.090 4.090 4.173 -0.083 RESID 6 (R): CA 58.959 58.959 58.345 0.614 RESID 6 (R): CB 29.179 29.179 30.175 -0.996 RESID 6 (R): H 8.391 8.391 7.854 0.537 RESID 7 (E): N 116.726 116.726 117.590 -0.864 RESID 7 (E): HA 4.095 4.095 4.153 -0.058 RESID 7 (E): CA 57.354 57.354 57.873 -0.519 RESID 7 (E): CB 29.141 29.141 30.266 -1.125 RESID 7 (E): H 8.000 8.000 7.773 0.227 RESID 8 (F): N 119.217 119.217 116.904 2.313 RESID 8 (F): HA 4.660 4.660 4.580 0.080 RESID 8 (F): CA 58.055 58.055 59.719 -1.664 RESID 8 (F): CB 40.736 40.736 40.685 0.051 RESID 8 (F): H 7.706 7.706 7.602 0.104 RESID 9 (L): N 119.532 119.532 121.600 -2.068 RESID 9 (L): HA 3.992 3.992 4.138 -0.146 RESID 9 (L): CA 58.626 58.626 60.655 -2.029 RESID 9 (L): CB 39.294 39.294 39.614 -0.320 RESID 9 (L): H 7.840 7.840 8.362 -0.522 RESID 10 (P): HA 4.105 4.105 4.304 -0.199 RESID 10 (P): CA 65.682 65.682 65.008 0.674 RESID 10 (P): CB 30.489 30.489 31.005 -0.515 RESID 11 (E): N 116.603 116.603 117.040 -0.437 RESID 11 (E): HA 3.979 3.979 4.268 -0.289 RESID 11 (E): CA 58.338 58.338 58.525 -0.187 RESID 11 (E): CB 28.364 28.364 29.898 -1.534 RESID 11 (E): H 8.019 8.019 7.792 0.227 RESID 12 (I): N 120.060 120.060 117.296 2.764 RESID 12 (I): HA 3.322 3.322 4.006 -0.684 RESID 12 (I): CA 64.525 64.525 63.592 0.933 RESID 12 (I): CB 37.118 37.118 37.727 -0.609 RESID 12 (I): H 7.398 7.398 7.465 -0.067 RESID 13 (L): N 117.822 117.822 121.240 -3.418 RESID 13 (L): HA 3.701 3.701 3.842 -0.141 RESID 13 (L): CA 57.359 57.359 58.493 -1.134 RESID 13 (L): CB 40.532 40.532 41.554 -1.022 RESID 13 (L): H 7.492 7.492 7.730 -0.238 RESID 14 (A): N 118.447 118.447 119.068 -0.621 RESID 14 (A): HA 3.951 3.951 4.006 -0.055 RESID 14 (A): CA 54.165 54.165 54.846 -0.681 RESID 14 (A): CB 17.236 17.236 18.241 -1.005 RESID 14 (A): H 8.038 8.038 7.857 0.181 RESID 15 (E): N 117.320 117.320 117.274 0.046 RESID 15 (E): HA 4.092 4.092 4.130 -0.038 RESID 15 (E): CA 57.492 57.492 58.265 -0.773 RESID 15 (E): CB 28.447 28.447 29.723 -1.276 RESID 15 (E): H 7.085 7.085 8.056 -0.971 RESID 16 (I): N 116.223 116.223 118.812 -2.589 RESID 16 (I): HA 3.608 3.608 3.984 -0.376 RESID 16 (I): CA 64.020 64.020 63.327 0.693 RESID 16 (I): CB 37.722 37.722 38.745 -1.023 RESID 16 (I): H 7.331 7.331 7.520 -0.189 RESID 17 (I): N 116.602 116.602 120.253 -3.651 RESID 17 (I): HA 3.648 3.648 3.727 -0.079 RESID 17 (I): CA 63.279 63.279 64.614 -1.335 RESID 17 (I): CB 37.459 37.459 37.536 -0.077 RESID 17 (I): H 8.214 8.214 7.560 0.654 RESID 18 (A): N 119.329 119.329 120.182 -0.853 RESID 18 (A): HA 4.180 4.180 4.309 -0.129 RESID 18 (A): CA 53.736 53.736 53.316 0.420 RESID 18 (A): CB 18.574 18.574 19.362 -0.788 RESID 18 (A): H 8.056 8.056 8.010 0.046 RESID 19 (N): N 110.910 110.910 115.525 -4.615 RESID 19 (N): HA 5.022 5.022 4.905 0.117 RESID 19 (N): CA 53.590 53.590 52.932 0.658 RESID 19 (N): CB 41.094 41.094 40.442 0.652 RESID 19 (N): H 7.295 7.295 7.780 -0.485 RESID 20 (L): N 119.881 119.881 120.881 -1.000 RESID 20 (L): HA 4.723 4.723 4.407 0.316 RESID 20 (L): CA 53.487 53.487 54.574 -1.087 RESID 20 (L): CB 43.809 43.809 44.852 -1.043 RESID 20 (L): H 8.134 8.134 7.297 0.837 RESID 21 (D): N 119.289 119.289 124.072 -4.783 RESID 21 (D): HA 5.115 5.115 5.040 0.075 RESID 21 (D): CA 49.573 49.573 51.872 -2.299 RESID 21 (D): CB 41.252 41.252 42.264 -1.012 RESID 21 (D): H 8.081 8.081 8.314 -0.233 RESID 22 (P): HA 3.936 3.936 4.229 -0.293 RESID 22 (P): CA 64.351 64.351 64.887 -0.536 RESID 22 (P): CB 31.527 31.527 31.749 -0.222 RESID 23 (T): N 109.956 109.956 110.790 -0.834 RESID 23 (T): HA 3.770 3.770 4.166 -0.396 RESID 23 (T): CA 65.649 65.649 65.907 -0.258 RESID 23 (T): CB 67.525 67.525 68.253 -0.728 RESID 23 (T): H 8.130 8.130 8.302 -0.172 RESID 24 (K): N 121.423 121.423 122.682 -1.259 RESID 24 (K): HA 4.164 4.164 4.261 -0.097 RESID 24 (K): CA 57.783 57.783 59.113 -1.330 RESID 24 (K): CB 31.429 31.429 32.593 -1.164 RESID 24 (K): H 7.410 7.410 7.753 -0.343 RESID 25 (I): N 118.727 118.727 115.989 2.738 RESID 25 (I): HA 3.448 3.448 4.045 -0.597 RESID 25 (I): CA 63.939 63.939 63.968 -0.029 RESID 25 (I): CB 37.148 37.148 37.941 -0.793 RESID 25 (I): H 7.255 7.255 7.540 -0.285 RESID 26 (L): N 117.967 117.967 121.663 -3.696 RESID 26 (L): HA 3.733 3.733 4.016 -0.283 RESID 26 (L): CA 57.584 57.584 58.444 -0.860 RESID 26 (L): CB 40.870 40.870 42.003 -1.133 RESID 26 (L): H 7.893 7.893 7.628 0.265 RESID 27 (E): N 117.202 117.202 118.298 -1.096 RESID 27 (E): HA 3.796 3.796 3.966 -0.170 RESID 27 (E): CA 58.982 58.982 59.616 -0.634 RESID 27 (E): CB 28.774 28.774 29.358 -0.584 RESID 27 (E): H 7.851 7.851 7.802 0.049 RESID 28 (E): N 119.243 119.243 119.631 -0.388 RESID 28 (E): HA 4.127 4.127 4.215 -0.088 RESID 28 (E): CA 57.217 57.217 58.519 -1.302 RESID 28 (E): CB 28.199 28.199 29.479 -1.280 RESID 28 (E): H 7.597 7.597 7.896 -0.299 RESID 29 (L): HA 3.875 3.875 4.100 -0.225 RESID 29 (L): CA 57.442 57.442 57.677 -0.235 RESID 29 (L): CB 40.811 40.811 42.092 -1.281 RESID 30 (L): N 121.505 121.505 118.891 2.614 RESID 30 (L): HA 4.115 4.115 4.030 0.085 RESID 30 (L): CA 57.859 57.859 57.404 0.455 RESID 30 (L): CB 41.266 41.266 41.668 -0.402 RESID 30 (L): H 8.508 8.508 7.791 0.717 RESID 31 (R): N 120.484 120.484 119.262 1.222 RESID 31 (R): HA 4.049 4.049 4.121 -0.072 RESID 31 (R): CA 58.469 58.469 58.361 0.108 RESID 31 (R): CB 29.373 29.373 30.098 -0.725 RESID 31 (R): H 8.274 8.274 7.554 0.720 RESID 32 (R): N 114.502 114.502 116.910 -2.408 RESID 32 (R): HA 4.453 4.453 4.389 0.064 RESID 32 (R): CA 53.662 53.662 56.058 -2.396 RESID 32 (R): CB 29.501 29.501 30.717 -1.216 RESID 32 (R): H 7.291 7.291 7.673 -0.382 RESID 33 (G): N 108.310 108.310 107.551 0.759 RESID 33 (G): CA 45.591 45.591 45.327 0.264 RESID 33 (G): H 8.134 8.134 7.692 0.442 RESID 34 (L): N 117.715 117.715 119.103 -1.388 RESID 34 (L): HA 4.405 4.405 4.460 -0.055 RESID 34 (L): CA 53.328 53.328 55.219 -1.891 RESID 34 (L): CB 41.530 41.530 43.126 -1.596 RESID 34 (L): H 8.121 8.121 8.059 0.062 RESID 35 (L): N 119.920 119.920 119.068 0.852 RESID 35 (L): HA 4.565 4.565 4.516 0.049 RESID 35 (L): CA 52.823 52.823 53.782 -0.959 RESID 35 (L): CB 46.726 46.726 44.139 2.587 RESID 35 (L): H 7.219 7.219 7.624 -0.405 RESID 36 (T): N 115.405 115.405 114.299 1.106 RESID 36 (T): HA 4.743 4.743 4.835 -0.092 RESID 36 (T): CA 59.034 59.034 57.930 1.104 RESID 36 (T): CB 68.143 68.143 69.284 -1.141 RESID 36 (T): H 8.948 8.948 8.178 0.770 RESID 37 (P): HA 4.087 4.087 4.305 -0.218 RESID 37 (P): CA 65.107 65.107 65.133 -0.026 RESID 37 (P): CB 30.837 30.837 31.508 -0.671 RESID 38 (A): N 119.090 119.090 120.646 -1.556 RESID 38 (A): HA 4.100 4.100 4.168 -0.068 RESID 38 (A): CA 54.287 54.287 54.927 -0.640 RESID 38 (A): CB 17.689 17.689 18.376 -0.687 RESID 38 (A): H 7.975 7.975 8.300 -0.325 RESID 39 (E): N 120.475 120.475 118.793 1.682 RESID 39 (E): HA 3.785 3.785 4.180 -0.395 RESID 39 (E): CA 58.284 58.284 58.507 -0.223 RESID 39 (E): CB 29.256 29.256 29.299 -0.043 RESID 39 (E): H 7.592 7.592 7.585 0.007 RESID 40 (L): N 118.126 118.126 121.350 -3.224 RESID 40 (L): HA 3.827 3.827 3.955 -0.128 RESID 40 (L): CA 58.019 58.019 58.185 -0.166 RESID 40 (L): CB 40.944 40.944 42.102 -1.158 RESID 40 (L): H 7.878 7.878 7.892 -0.014 RESID 41 (Q): N 116.956 116.956 116.732 0.224 RESID 41 (Q): HA 3.711 3.711 3.975 -0.264 RESID 41 (Q): CA 57.560 57.560 58.804 -1.244 RESID 41 (Q): CB 27.534 27.534 28.118 -0.584 RESID 41 (Q): H 7.957 7.957 8.178 -0.221 RESID 42 (E): N 117.014 117.014 120.128 -3.114 RESID 42 (E): HA 4.035 4.035 4.145 -0.110 RESID 42 (E): CA 58.865 58.865 59.196 -0.331 RESID 42 (E): CB 29.099 29.099 29.759 -0.660 RESID 42 (E): H 7.676 7.676 7.591 0.085 RESID 43 (V): N 116.546 116.546 119.542 -2.996 RESID 43 (V): HA 3.668 3.668 3.893 -0.225 RESID 43 (V): CA 65.594 65.594 65.027 0.567 RESID 43 (V): CB 30.619 30.619 32.122 -1.503 RESID 43 (V): H 7.566 7.566 7.538 0.028 RESID 44 (L): N 118.168 118.168 117.573 0.595 RESID 44 (L): HA 3.945 3.945 4.249 -0.304 RESID 44 (L): CA 56.364 56.364 56.673 -0.309 RESID 44 (L): CB 40.548 40.548 42.351 -1.803 RESID 44 (L): H 8.199 8.199 8.129 0.070 RESID 45 (D): N 116.834 116.834 118.209 -1.375 RESID 45 (D): HA 4.478 4.478 4.488 -0.010 RESID 45 (D): CA 54.734 54.734 56.703 -1.969 RESID 45 (D): CB 40.556 40.556 41.668 -1.112 RESID 45 (D): H 7.776 7.776 7.613 0.163 RESID 46 (L): N 121.360 121.360 117.165 4.195 RESID 46 (L): HA 4.442 4.442 4.486 -0.044 RESID 46 (L): CA 54.059 54.059 54.871 -0.812 RESID 46 (L): CB 41.147 41.147 42.580 -1.433 RESID 46 (L): H 7.548 7.548 7.401 0.147 RESID 47 (K): N 116.693 116.693 120.362 -3.669 RESID 47 (K): HA 4.177 4.177 4.438 -0.261 RESID 47 (K): CA 57.459 57.459 56.013 1.446 RESID 47 (K): CB 32.785 32.785 32.702 0.083 RESID 47 (K): H 8.586 8.586 8.516 0.070 RESID 48 (T): N 107.567 107.567 113.070 -5.503 RESID 48 (T): HA 5.013 5.013 4.729 0.284 RESID 48 (T): CA 57.421 57.421 58.898 -1.477 RESID 48 (T): CB 69.457 69.457 68.522 0.935 RESID 48 (T): H 7.459 7.459 7.632 -0.173 RESID 49 (P): HA 4.336 4.336 4.157 0.179 RESID 49 (P): CA 64.167 64.167 65.317 -1.150 RESID 49 (P): CB 31.248 31.248 31.841 -0.593 RESID 50 (E): N 117.217 117.217 116.431 0.786 RESID 50 (E): HA 3.818 3.818 3.987 -0.169 RESID 50 (E): CA 60.106 60.106 59.824 0.282 RESID 50 (E): CB 28.104 28.104 28.967 -0.863 RESID 50 (E): H 9.036 9.036 8.763 0.273 RESID 51 (E): N 117.482 117.482 119.357 -1.875 RESID 51 (E): HA 3.911 3.911 4.103 -0.192 RESID 51 (E): CA 58.607 58.607 58.834 -0.227 RESID 51 (E): CB 30.604 30.604 29.181 1.423 RESID 51 (E): H 7.561 7.561 7.785 -0.224 RESID 52 (Q): N 118.967 118.967 119.154 -0.187 RESID 52 (Q): HA 3.789 3.789 3.918 -0.129 RESID 52 (Q): CA 58.970 58.970 59.263 -0.293 RESID 52 (Q): CB 27.522 27.522 28.622 -1.100 RESID 52 (Q): H 8.125 8.125 8.192 -0.067 RESID 53 (A): N 119.946 119.946 121.209 -1.263 RESID 53 (A): HA 3.747 3.747 3.951 -0.204 RESID 53 (A): CA 54.759 54.759 55.105 -0.346 RESID 53 (A): CB 18.354 18.354 18.191 0.164 RESID 53 (A): H 8.698 8.698 7.694 1.004 RESID 54 (K): N 115.558 115.558 117.828 -2.270 RESID 54 (K): HA 3.692 3.692 3.900 -0.208 RESID 54 (K): CA 59.136 59.136 59.198 -0.062 RESID 54 (K): CB 31.793 31.793 32.223 -0.430 RESID 54 (K): H 7.647 7.647 7.494 0.153 RESID 55 (K): N 119.514 119.514 119.345 0.169 RESID 55 (K): HA 3.852 3.852 3.617 0.235 RESID 55 (K): CA 56.369 56.369 58.685 -2.316 RESID 55 (K): CB 30.101 30.101 31.954 -1.853 RESID 55 (K): H 7.593 7.593 7.751 -0.158 RESID 56 (L): N 118.162 118.162 120.811 -2.649 RESID 56 (L): HA 3.835 3.835 4.071 -0.236 RESID 56 (L): CA 57.881 57.881 58.118 -0.237 RESID 56 (L): CB 41.062 41.062 42.064 -1.002 RESID 56 (L): H 8.035 8.035 7.430 0.605 RESID 57 (I): N 116.360 116.360 117.756 -1.396 RESID 57 (I): HA 3.532 3.532 3.543 -0.011 RESID 57 (I): CA 62.607 62.607 65.213 -2.606 RESID 57 (I): CB 35.192 35.192 37.452 -2.260 RESID 57 (I): H 7.769 7.769 7.537 0.232 RESID 58 (D): N 121.683 121.683 120.246 1.437 RESID 58 (D): HA 4.236 4.236 4.419 -0.183 RESID 58 (D): CA 57.080 57.080 57.514 -0.434 RESID 58 (D): CB 39.997 39.997 40.588 -0.591 RESID 58 (D): H 7.859 7.859 7.638 0.221 RESID 59 (F): N 115.587 115.587 116.580 -0.993 RESID 59 (F): HA 4.450 4.450 4.473 -0.023 RESID 59 (F): CA 57.353 57.353 58.775 -1.422 RESID 59 (F): CB 36.750 36.750 39.004 -2.254 RESID 59 (F): H 7.968 7.968 7.500 0.468 RESID 60 (I): N 117.997 117.997 115.054 2.943 RESID 60 (I): HA 3.784 3.784 4.157 -0.373 RESID 60 (I): CA 63.825 63.825 62.715 1.110 RESID 60 (I): CB 37.937 37.937 38.184 -0.246 RESID 60 (I): H 7.787 7.787 7.525 0.262 RESID 61 (L): HA 4.133 4.133 4.276 -0.143 RESID 61 (L): CA 55.461 55.461 55.610 -0.149 RESID 61 (L): CB 39.989 39.989 42.267 -2.278 N HA C CA CB H RESID 3 (P): ----- -0.129 ----- 0.471 -1.116 ----- RESID 4 (E): -1.457 -0.189 ----- 0.434 -1.101 0.301 RESID 5 (Q): 1.218 -0.614 ----- 0.282 -1.314 -0.066 RESID 6 (R): 0.879 -0.083 ----- 0.614 -0.996 0.537 RESID 7 (E): -0.864 -0.058 ----- -0.519 -1.125 0.227 RESID 8 (F): 2.313 0.080 ----- -1.664 0.051 0.104 RESID 9 (L): -2.068 -0.146 ----- -2.029 -0.320 -0.522 RESID 10 (P): ----- -0.199 ----- 0.674 -0.515 ----- RESID 11 (E): -0.437 -0.289 ----- -0.187 -1.534 0.227 RESID 12 (I): 2.764 -0.684 ----- 0.933 -0.609 -0.067 RESID 13 (L): -3.418 -0.141 ----- -1.134 -1.022 -0.238 RESID 14 (A): -0.621 -0.055 ----- -0.681 -1.005 0.181 RESID 15 (E): 0.046 -0.038 ----- -0.773 -1.276 -0.971 RESID 16 (I): -2.589 -0.376 ----- 0.693 -1.023 -0.189 RESID 17 (I): -3.651 -0.079 ----- -1.335 -0.077 0.654 RESID 18 (A): -0.853 -0.129 ----- 0.420 -0.788 0.046 RESID 19 (N): -4.615 0.117 ----- 0.658 0.652 -0.485 RESID 20 (L): -1.000 0.316 ----- -1.087 -1.043 0.837 RESID 21 (D): -4.783 0.075 ----- -2.299 -1.012 -0.233 RESID 22 (P): ----- -0.293 ----- -0.536 -0.222 ----- RESID 23 (T): -0.834 -0.396 ----- -0.258 -0.728 -0.172 RESID 24 (K): -1.259 -0.097 ----- -1.330 -1.164 -0.343 RESID 25 (I): 2.738 -0.597 ----- -0.029 -0.793 -0.285 RESID 26 (L): -3.696 -0.283 ----- -0.860 -1.133 0.265 RESID 27 (E): -1.096 -0.170 ----- -0.634 -0.584 0.049 RESID 28 (E): -0.388 -0.088 ----- -1.302 -1.280 -0.299 RESID 29 (L): ----- -0.225 ----- -0.235 -1.281 ----- RESID 30 (L): 2.614 0.085 ----- 0.455 -0.402 0.717 RESID 31 (R): 1.222 -0.072 ----- 0.108 -0.725 0.720 RESID 32 (R): -2.408 0.064 ----- -2.396 -1.216 -0.382 RESID 33 (G): 0.759 ----- ----- 0.264 ----- 0.442 RESID 34 (L): -1.388 -0.055 ----- -1.891 -1.596 0.062 RESID 35 (L): 0.852 0.049 ----- -0.959 2.587 -0.405 RESID 36 (T): 1.106 -0.092 ----- 1.104 -1.141 0.770 RESID 37 (P): ----- -0.218 ----- -0.026 -0.671 ----- RESID 38 (A): -1.556 -0.068 ----- -0.640 -0.687 -0.325 RESID 39 (E): 1.682 -0.395 ----- -0.223 -0.043 0.007 RESID 40 (L): -3.224 -0.128 ----- -0.166 -1.158 -0.014 RESID 41 (Q): 0.224 -0.264 ----- -1.244 -0.584 -0.221 RESID 42 (E): -3.114 -0.110 ----- -0.331 -0.660 0.085 RESID 43 (V): -2.996 -0.225 ----- 0.567 -1.503 0.028 RESID 44 (L): 0.595 -0.304 ----- -0.309 -1.803 0.070 RESID 45 (D): -1.375 -0.010 ----- -1.969 -1.112 0.163 RESID 46 (L): 4.195 -0.044 ----- -0.812 -1.433 0.147 RESID 47 (K): -3.669 -0.261 ----- 1.446 0.083 0.070 RESID 48 (T): -5.503 0.284 ----- -1.477 0.935 -0.173 RESID 49 (P): ----- 0.179 ----- -1.150 -0.593 ----- RESID 50 (E): 0.786 -0.169 ----- 0.282 -0.863 0.273 RESID 51 (E): -1.875 -0.192 ----- -0.227 1.423 -0.224 RESID 52 (Q): -0.187 -0.129 ----- -0.293 -1.100 -0.067 RESID 53 (A): -1.263 -0.204 ----- -0.346 0.164 1.004 RESID 54 (K): -2.270 -0.208 ----- -0.062 -0.430 0.153 RESID 55 (K): 0.169 0.235 ----- -2.316 -1.853 -0.158 RESID 56 (L): -2.649 -0.236 ----- -0.237 -1.002 0.605 RESID 57 (I): -1.396 -0.011 ----- -2.606 -2.260 0.232 RESID 58 (D): 1.437 -0.183 ----- -0.434 -0.591 0.221 RESID 59 (F): -0.993 -0.023 ----- -1.422 -2.254 0.468 RESID 60 (I): 2.943 -0.373 ----- 1.110 -0.246 0.262 RESID 61 (L): ----- -0.143 ----- -0.149 -2.278 ----- DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 53 Average Difference: 0.802 +/- 2.157 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 61 Average Difference: 0.121 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 60 Average Difference: 0.471 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 59 Average Difference: 0.803 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 53 Average Difference: -0.087 +/- 0.389 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 116.134 0.210 RESID 2 (T): HA 4.607 4.607 4.779 -0.172 RESID 2 (T): CA 59.469 59.469 59.581 -0.112 RESID 2 (T): CB 67.629 67.629 69.425 -1.796 RESID 2 (T): H 8.950 8.950 7.852 1.098 RESID 3 (P): HA 4.175 4.175 4.279 -0.104 RESID 3 (P): CA 65.183 65.183 64.782 0.401 RESID 3 (P): CB 30.966 30.966 32.081 -1.115 RESID 4 (E): N 116.437 116.437 117.875 -1.438 RESID 4 (E): HA 4.016 4.016 4.057 -0.041 RESID 4 (E): CA 59.826 59.826 59.452 0.374 RESID 4 (E): CB 28.264 28.264 29.358 -1.094 RESID 4 (E): H 8.943 8.943 8.774 0.169 RESID 5 (Q): N 120.183 120.183 117.989 2.194 RESID 5 (Q): HA 3.744 3.744 4.303 -0.559 RESID 5 (Q): CA 59.099 59.099 58.907 0.192 RESID 5 (Q): CB 27.841 27.841 28.792 -0.951 RESID 5 (Q): H 7.708 7.708 8.345 -0.637 RESID 6 (R): N 119.108 119.108 118.092 1.016 RESID 6 (R): HA 4.090 4.090 4.239 -0.149 RESID 6 (R): CA 58.959 58.959 59.288 -0.329 RESID 6 (R): CB 29.179 29.179 30.353 -1.174 RESID 6 (R): H 8.391 8.391 8.166 0.225 RESID 7 (E): N 116.726 116.726 118.274 -1.548 RESID 7 (E): HA 4.095 4.095 4.291 -0.196 RESID 7 (E): CA 57.354 57.354 57.374 -0.020 RESID 7 (E): CB 29.141 29.141 30.116 -0.976 RESID 7 (E): H 8.000 8.000 7.911 0.089 RESID 8 (F): N 119.217 119.217 120.071 -0.854 RESID 8 (F): HA 4.660 4.660 4.378 0.282 RESID 8 (F): CA 58.055 58.055 61.440 -3.385 RESID 8 (F): CB 40.736 40.736 39.866 0.870 RESID 8 (F): H 7.706 7.706 7.638 0.068 RESID 9 (L): N 119.532 119.532 119.933 -0.401 RESID 9 (L): HA 3.992 3.992 4.083 -0.091 RESID 9 (L): CA 58.626 58.626 60.260 -1.634 RESID 9 (L): CB 39.294 39.294 39.580 -0.286 RESID 9 (L): H 7.840 7.840 7.571 0.269 RESID 10 (P): HA 4.105 4.105 4.289 -0.184 RESID 10 (P): CA 65.682 65.682 65.254 0.428 RESID 10 (P): CB 30.489 30.489 31.093 -0.604 RESID 11 (E): N 116.603 116.603 117.979 -1.376 RESID 11 (E): HA 3.979 3.979 4.127 -0.148 RESID 11 (E): CA 58.338 58.338 58.890 -0.552 RESID 11 (E): CB 28.364 28.364 29.621 -1.257 RESID 11 (E): H 8.019 8.019 7.703 0.316 RESID 12 (I): N 120.060 120.060 117.544 2.516 RESID 12 (I): HA 3.322 3.322 3.909 -0.587 RESID 12 (I): CA 64.525 64.525 63.519 1.006 RESID 12 (I): CB 37.118 37.118 37.593 -0.475 RESID 12 (I): H 7.398 7.398 7.340 0.058 RESID 13 (L): N 117.822 117.822 120.789 -2.967 RESID 13 (L): HA 3.701 3.701 3.869 -0.168 RESID 13 (L): CA 57.359 57.359 58.136 -0.777 RESID 13 (L): CB 40.532 40.532 41.739 -1.207 RESID 13 (L): H 7.492 7.492 7.605 -0.113 RESID 14 (A): N 118.447 118.447 120.011 -1.564 RESID 14 (A): HA 3.951 3.951 3.939 0.012 RESID 14 (A): CA 54.165 54.165 54.884 -0.719 RESID 14 (A): CB 17.236 17.236 18.169 -0.933 RESID 14 (A): H 8.038 8.038 7.771 0.267 RESID 15 (E): N 117.320 117.320 116.001 1.319 RESID 15 (E): HA 4.092 4.092 4.152 -0.060 RESID 15 (E): CA 57.492 57.492 58.017 -0.526 RESID 15 (E): CB 28.447 28.447 29.717 -1.270 RESID 15 (E): H 7.085 7.085 7.826 -0.741 RESID 16 (I): N 116.223 116.223 118.327 -2.104 RESID 16 (I): HA 3.608 3.608 3.982 -0.374 RESID 16 (I): CA 64.020 64.020 62.435 1.585 RESID 16 (I): CB 37.722 37.722 38.981 -1.259 RESID 16 (I): H 7.331 7.331 7.259 0.072 RESID 17 (I): N 116.602 116.602 118.327 -1.725 RESID 17 (I): HA 3.648 3.648 3.708 -0.060 RESID 17 (I): CA 63.279 63.279 64.729 -1.450 RESID 17 (I): CB 37.459 37.459 37.954 -0.495 RESID 17 (I): H 8.214 8.214 7.396 0.818 RESID 18 (A): N 119.329 119.329 120.372 -1.043 RESID 18 (A): HA 4.180 4.180 4.336 -0.156 RESID 18 (A): CA 53.736 53.736 53.372 0.364 RESID 18 (A): CB 18.574 18.574 19.250 -0.676 RESID 18 (A): H 8.056 8.056 7.934 0.122 RESID 19 (N): N 110.910 110.910 115.667 -4.757 RESID 19 (N): HA 5.022 5.022 4.851 0.171 RESID 19 (N): CA 53.590 53.590 52.887 0.703 RESID 19 (N): CB 41.094 41.094 39.846 1.248 RESID 19 (N): H 7.295 7.295 7.846 -0.551 RESID 20 (L): N 119.881 119.881 120.741 -0.860 RESID 20 (L): HA 4.723 4.723 4.527 0.196 RESID 20 (L): CA 53.487 53.487 54.690 -1.203 RESID 20 (L): CB 43.809 43.809 45.084 -1.275 RESID 20 (L): H 8.134 8.134 7.343 0.791 RESID 21 (D): N 119.289 119.289 123.982 -4.693 RESID 21 (D): HA 5.115 5.115 5.033 0.082 RESID 21 (D): CA 49.573 49.573 51.867 -2.294 RESID 21 (D): CB 41.252 41.252 42.113 -0.861 RESID 21 (D): H 8.081 8.081 8.353 -0.272 RESID 22 (P): HA 3.936 3.936 4.187 -0.251 RESID 22 (P): CA 64.351 64.351 64.936 -0.585 RESID 22 (P): CB 31.527 31.527 31.714 -0.187 RESID 23 (T): N 109.956 109.956 110.773 -0.817 RESID 23 (T): HA 3.770 3.770 4.132 -0.362 RESID 23 (T): CA 65.649 65.649 65.910 -0.261 RESID 23 (T): CB 67.525 67.525 68.270 -0.745 RESID 23 (T): H 8.130 8.130 8.233 -0.103 RESID 24 (K): N 121.423 121.423 122.292 -0.869 RESID 24 (K): HA 4.164 4.164 4.220 -0.056 RESID 24 (K): CA 57.783 57.783 58.893 -1.110 RESID 24 (K): CB 31.429 31.429 32.513 -1.083 RESID 24 (K): H 7.410 7.410 7.820 -0.410 RESID 25 (I): N 118.727 118.727 114.936 3.791 RESID 25 (I): HA 3.448 3.448 3.876 -0.428 RESID 25 (I): CA 63.939 63.939 63.547 0.392 RESID 25 (I): CB 37.148 37.148 38.094 -0.946 RESID 25 (I): H 7.255 7.255 7.410 -0.155 RESID 26 (L): N 117.967 117.967 121.120 -3.153 RESID 26 (L): HA 3.733 3.733 4.007 -0.274 RESID 26 (L): CA 57.584 57.584 58.039 -0.455 RESID 26 (L): CB 40.870 40.870 41.753 -0.883 RESID 26 (L): H 7.893 7.893 7.575 0.318 RESID 27 (E): N 117.202 117.202 118.766 -1.564 RESID 27 (E): HA 3.796 3.796 3.959 -0.163 RESID 27 (E): CA 58.982 58.982 59.587 -0.605 RESID 27 (E): CB 28.774 28.774 29.283 -0.509 RESID 27 (E): H 7.851 7.851 7.775 0.076 RESID 28 (E): N 119.243 119.243 118.482 0.761 RESID 28 (E): HA 4.127 4.127 4.161 -0.034 RESID 28 (E): CA 57.217 57.217 59.023 -1.806 RESID 28 (E): CB 28.199 28.199 29.480 -1.282 RESID 28 (E): H 7.597 7.597 7.785 -0.188 RESID 29 (L): HA 3.875 3.875 4.154 -0.279 RESID 29 (L): CA 57.442 57.442 57.216 0.226 RESID 29 (L): CB 40.811 40.811 42.029 -1.218 RESID 30 (L): N 121.505 121.505 119.235 2.270 RESID 30 (L): HA 4.115 4.115 3.987 0.128 RESID 30 (L): CA 57.859 57.859 57.586 0.273 RESID 30 (L): CB 41.266 41.266 41.591 -0.325 RESID 30 (L): H 8.508 8.508 7.811 0.697 RESID 31 (R): N 120.484 120.484 118.075 2.409 RESID 31 (R): HA 4.049 4.049 4.141 -0.092 RESID 31 (R): CA 58.469 58.469 58.328 0.141 RESID 31 (R): CB 29.373 29.373 30.216 -0.843 RESID 31 (R): H 8.274 8.274 7.495 0.779 RESID 32 (R): N 114.502 114.502 118.070 -3.568 RESID 32 (R): HA 4.453 4.453 4.368 0.085 RESID 32 (R): CA 53.662 53.662 56.248 -2.586 RESID 32 (R): CB 29.501 29.501 30.220 -0.719 RESID 32 (R): H 7.291 7.291 7.637 -0.346 RESID 33 (G): N 108.310 108.310 107.319 0.991 RESID 33 (G): CA 45.591 45.591 45.320 0.271 RESID 33 (G): H 8.134 8.134 7.596 0.538 RESID 34 (L): N 117.715 117.715 119.486 -1.771 RESID 34 (L): HA 4.405 4.405 4.469 -0.064 RESID 34 (L): CA 53.328 53.328 55.355 -2.026 RESID 34 (L): CB 41.530 41.530 42.982 -1.452 RESID 34 (L): H 8.121 8.121 7.794 0.327 RESID 35 (L): N 119.920 119.920 119.760 0.160 RESID 35 (L): HA 4.565 4.565 4.492 0.073 RESID 35 (L): CA 52.823 52.823 53.905 -1.082 RESID 35 (L): CB 46.726 46.726 44.225 2.501 RESID 35 (L): H 7.219 7.219 7.485 -0.266 RESID 36 (T): N 115.405 115.405 115.211 0.194 RESID 36 (T): HA 4.743 4.743 4.737 0.006 RESID 36 (T): CA 59.034 59.034 58.645 0.389 RESID 36 (T): CB 68.143 68.143 68.911 -0.768 RESID 36 (T): H 8.948 8.948 8.210 0.738 RESID 37 (P): HA 4.087 4.087 4.352 -0.265 RESID 37 (P): CA 65.107 65.107 65.057 0.050 RESID 37 (P): CB 30.837 30.837 31.387 -0.550 RESID 38 (A): N 119.090 119.090 119.542 -0.452 RESID 38 (A): HA 4.100 4.100 4.187 -0.087 RESID 38 (A): CA 54.287 54.287 54.848 -0.561 RESID 38 (A): CB 17.689 17.689 18.366 -0.678 RESID 38 (A): H 7.975 7.975 8.400 -0.425 RESID 39 (E): N 120.475 120.475 118.887 1.588 RESID 39 (E): HA 3.785 3.785 4.056 -0.271 RESID 39 (E): CA 58.284 58.284 58.536 -0.252 RESID 39 (E): CB 29.256 29.256 29.403 -0.147 RESID 39 (E): H 7.592 7.592 7.642 -0.050 RESID 40 (L): N 118.126 118.126 121.276 -3.150 RESID 40 (L): HA 3.827 3.827 3.944 -0.117 RESID 40 (L): CA 58.019 58.019 58.175 -0.156 RESID 40 (L): CB 40.944 40.944 42.040 -1.096 RESID 40 (L): H 7.878 7.878 7.830 0.048 RESID 41 (Q): N 116.956 116.956 117.210 -0.254 RESID 41 (Q): HA 3.711 3.711 3.927 -0.216 RESID 41 (Q): CA 57.560 57.560 58.792 -1.232 RESID 41 (Q): CB 27.534 27.534 28.298 -0.764 RESID 41 (Q): H 7.957 7.957 8.246 -0.289 RESID 42 (E): N 117.014 117.014 119.550 -2.536 RESID 42 (E): HA 4.035 4.035 4.148 -0.113 RESID 42 (E): CA 58.865 58.865 59.017 -0.152 RESID 42 (E): CB 29.099 29.099 29.884 -0.785 RESID 42 (E): H 7.676 7.676 7.686 -0.010 RESID 43 (V): N 116.546 116.546 118.970 -2.424 RESID 43 (V): HA 3.668 3.668 3.890 -0.222 RESID 43 (V): CA 65.594 65.594 64.969 0.625 RESID 43 (V): CB 30.619 30.619 31.964 -1.345 RESID 43 (V): H 7.566 7.566 7.488 0.078 RESID 44 (L): N 118.168 118.168 118.228 -0.060 RESID 44 (L): HA 3.945 3.945 4.281 -0.336 RESID 44 (L): CA 56.364 56.364 56.394 -0.030 RESID 44 (L): CB 40.548 40.548 42.261 -1.713 RESID 44 (L): H 8.199 8.199 8.222 -0.023 RESID 45 (D): N 116.834 116.834 118.014 -1.180 RESID 45 (D): HA 4.478 4.478 4.566 -0.088 RESID 45 (D): CA 54.734 54.734 56.464 -1.730 RESID 45 (D): CB 40.556 40.556 41.794 -1.238 RESID 45 (D): H 7.776 7.776 7.417 0.359 RESID 46 (L): N 121.360 121.360 118.224 3.136 RESID 46 (L): HA 4.442 4.442 4.399 0.043 RESID 46 (L): CA 54.059 54.059 54.944 -0.885 RESID 46 (L): CB 41.147 41.147 42.290 -1.143 RESID 46 (L): H 7.548 7.548 7.356 0.192 RESID 47 (K): N 116.693 116.693 120.169 -3.476 RESID 47 (K): HA 4.177 4.177 4.429 -0.252 RESID 47 (K): CA 57.459 57.459 55.663 1.796 RESID 47 (K): CB 32.785 32.785 32.293 0.492 RESID 47 (K): H 8.586 8.586 8.571 0.015 RESID 48 (T): N 107.567 107.567 113.991 -6.424 RESID 48 (T): HA 5.013 5.013 4.782 0.231 RESID 48 (T): CA 57.421 57.421 58.525 -1.103 RESID 48 (T): CB 69.457 69.457 68.925 0.532 RESID 48 (T): H 7.459 7.459 7.513 -0.054 RESID 49 (P): HA 4.336 4.336 4.191 0.145 RESID 49 (P): CA 64.167 64.167 65.372 -1.205 RESID 49 (P): CB 31.248 31.248 31.816 -0.568 RESID 50 (E): N 117.217 117.217 116.477 0.740 RESID 50 (E): HA 3.818 3.818 3.959 -0.141 RESID 50 (E): CA 60.106 60.106 59.906 0.201 RESID 50 (E): CB 28.104 28.104 29.002 -0.898 RESID 50 (E): H 9.036 9.036 8.854 0.182 RESID 51 (E): N 117.482 117.482 119.458 -1.976 RESID 51 (E): HA 3.911 3.911 4.071 -0.160 RESID 51 (E): CA 58.607 58.607 59.053 -0.447 RESID 51 (E): CB 30.604 30.604 29.418 1.186 RESID 51 (E): H 7.561 7.561 7.729 -0.168 RESID 52 (Q): N 118.967 118.967 119.183 -0.216 RESID 52 (Q): HA 3.789 3.789 3.970 -0.181 RESID 52 (Q): CA 58.970 58.970 59.117 -0.147 RESID 52 (Q): CB 27.522 27.522 28.650 -1.128 RESID 52 (Q): H 8.125 8.125 7.957 0.168 RESID 53 (A): N 119.946 119.946 121.216 -1.270 RESID 53 (A): HA 3.747 3.747 3.985 -0.238 RESID 53 (A): CA 54.759 54.759 55.111 -0.352 RESID 53 (A): CB 18.354 18.354 18.310 0.044 RESID 53 (A): H 8.698 8.698 7.725 0.973 RESID 54 (K): N 115.558 115.558 117.301 -1.743 RESID 54 (K): HA 3.692 3.692 4.018 -0.326 RESID 54 (K): CA 59.136 59.136 59.109 0.027 RESID 54 (K): CB 31.793 31.793 32.208 -0.415 RESID 54 (K): H 7.647 7.647 7.535 0.112 RESID 55 (K): N 119.514 119.514 119.728 -0.214 RESID 55 (K): HA 3.852 3.852 4.051 -0.199 RESID 55 (K): CA 56.369 56.369 58.678 -2.309 RESID 55 (K): CB 30.101 30.101 32.218 -2.117 RESID 55 (K): H 7.593 7.593 7.909 -0.316 RESID 56 (L): N 118.162 118.162 120.393 -2.231 RESID 56 (L): HA 3.835 3.835 4.147 -0.312 RESID 56 (L): CA 57.881 57.881 58.478 -0.598 RESID 56 (L): CB 41.062 41.062 42.166 -1.104 RESID 56 (L): H 8.035 8.035 7.575 0.460 RESID 57 (I): N 116.360 116.360 115.650 0.710 RESID 57 (I): HA 3.532 3.532 3.609 -0.077 RESID 57 (I): CA 62.607 62.607 65.008 -2.401 RESID 57 (I): CB 35.192 35.192 37.269 -2.077 RESID 57 (I): H 7.769 7.769 7.513 0.256 RESID 58 (D): N 121.683 121.683 119.798 1.885 RESID 58 (D): HA 4.236 4.236 4.389 -0.153 RESID 58 (D): CA 57.080 57.080 57.309 -0.229 RESID 58 (D): CB 39.997 39.997 40.830 -0.833 RESID 58 (D): H 7.859 7.859 7.948 -0.089 RESID 59 (F): N 115.587 115.587 115.768 -0.181 RESID 59 (F): HA 4.450 4.450 4.463 -0.013 RESID 59 (F): CA 57.353 57.353 59.252 -1.899 RESID 59 (F): CB 36.750 36.750 40.631 -3.881 RESID 59 (F): H 7.968 7.968 7.581 0.387 RESID 60 (I): N 117.997 117.997 114.720 3.277 RESID 60 (I): HA 3.784 3.784 4.120 -0.336 RESID 60 (I): CA 63.825 63.825 62.757 1.068 RESID 60 (I): CB 37.937 37.937 38.452 -0.515 RESID 60 (I): H 7.787 7.787 7.756 0.031 RESID 61 (L): HA 4.133 4.133 4.201 -0.068 RESID 61 (L): CA 55.461 55.461 56.356 -0.895 RESID 61 (L): CB 39.989 39.989 42.145 -2.156 N HA C CA CB H RESID 3 (P): ----- -0.104 ----- 0.401 -1.115 ----- RESID 4 (E): -1.438 -0.041 ----- 0.374 -1.094 0.169 RESID 5 (Q): 2.194 -0.559 ----- 0.192 -0.951 -0.637 RESID 6 (R): 1.016 -0.149 ----- -0.329 -1.174 0.225 RESID 7 (E): -1.548 -0.196 ----- -0.020 -0.976 0.089 RESID 8 (F): -0.854 0.282 ----- -3.385 0.870 0.068 RESID 9 (L): -0.401 -0.091 ----- -1.634 -0.286 0.269 RESID 10 (P): ----- -0.184 ----- 0.428 -0.604 ----- RESID 11 (E): -1.376 -0.148 ----- -0.552 -1.257 0.316 RESID 12 (I): 2.516 -0.587 ----- 1.006 -0.475 0.058 RESID 13 (L): -2.967 -0.168 ----- -0.777 -1.207 -0.113 RESID 14 (A): -1.564 0.012 ----- -0.719 -0.933 0.267 RESID 15 (E): 1.319 -0.060 ----- -0.526 -1.270 -0.741 RESID 16 (I): -2.104 -0.374 ----- 1.585 -1.259 0.072 RESID 17 (I): -1.725 -0.060 ----- -1.450 -0.495 0.818 RESID 18 (A): -1.043 -0.156 ----- 0.364 -0.676 0.122 RESID 19 (N): -4.757 0.171 ----- 0.703 1.248 -0.551 RESID 20 (L): -0.860 0.196 ----- -1.203 -1.275 0.791 RESID 21 (D): -4.693 0.082 ----- -2.294 -0.861 -0.272 RESID 22 (P): ----- -0.251 ----- -0.585 -0.187 ----- RESID 23 (T): -0.817 -0.362 ----- -0.261 -0.745 -0.103 RESID 24 (K): -0.869 -0.056 ----- -1.110 -1.083 -0.410 RESID 25 (I): 3.791 -0.428 ----- 0.392 -0.946 -0.155 RESID 26 (L): -3.153 -0.274 ----- -0.455 -0.883 0.318 RESID 27 (E): -1.564 -0.163 ----- -0.605 -0.509 0.076 RESID 28 (E): 0.761 -0.034 ----- -1.806 -1.282 -0.188 RESID 29 (L): ----- -0.279 ----- 0.226 -1.218 ----- RESID 30 (L): 2.270 0.128 ----- 0.273 -0.325 0.697 RESID 31 (R): 2.409 -0.092 ----- 0.141 -0.843 0.779 RESID 32 (R): -3.568 0.085 ----- -2.586 -0.719 -0.346 RESID 33 (G): 0.991 ----- ----- 0.271 ----- 0.538 RESID 34 (L): -1.771 -0.064 ----- -2.026 -1.452 0.327 RESID 35 (L): 0.160 0.073 ----- -1.082 2.501 -0.266 RESID 36 (T): 0.194 0.006 ----- 0.389 -0.768 0.738 RESID 37 (P): ----- -0.265 ----- 0.050 -0.550 ----- RESID 38 (A): -0.452 -0.087 ----- -0.561 -0.678 -0.425 RESID 39 (E): 1.588 -0.271 ----- -0.252 -0.147 -0.050 RESID 40 (L): -3.150 -0.117 ----- -0.156 -1.096 0.048 RESID 41 (Q): -0.254 -0.216 ----- -1.232 -0.764 -0.289 RESID 42 (E): -2.536 -0.113 ----- -0.152 -0.785 -0.010 RESID 43 (V): -2.424 -0.222 ----- 0.625 -1.345 0.078 RESID 44 (L): -0.060 -0.336 ----- -0.030 -1.713 -0.023 RESID 45 (D): -1.180 -0.088 ----- -1.730 -1.238 0.359 RESID 46 (L): 3.136 0.043 ----- -0.885 -1.143 0.192 RESID 47 (K): -3.476 -0.252 ----- 1.796 0.492 0.015 RESID 48 (T): -6.424 0.231 ----- -1.103 0.532 -0.054 RESID 49 (P): ----- 0.145 ----- -1.205 -0.568 ----- RESID 50 (E): 0.740 -0.141 ----- 0.201 -0.898 0.182 RESID 51 (E): -1.976 -0.160 ----- -0.447 1.186 -0.168 RESID 52 (Q): -0.216 -0.181 ----- -0.147 -1.128 0.168 RESID 53 (A): -1.270 -0.238 ----- -0.352 0.044 0.973 RESID 54 (K): -1.743 -0.326 ----- 0.027 -0.415 0.112 RESID 55 (K): -0.214 -0.199 ----- -2.309 -2.117 -0.316 RESID 56 (L): -2.231 -0.312 ----- -0.598 -1.104 0.460 RESID 57 (I): 0.710 -0.077 ----- -2.401 -2.077 0.256 RESID 58 (D): 1.885 -0.153 ----- -0.229 -0.833 -0.089 RESID 59 (F): -0.181 -0.013 ----- -1.899 -3.881 0.387 RESID 60 (I): 3.277 -0.336 ----- 1.068 -0.515 0.031 RESID 61 (L): ----- -0.068 ----- -0.895 -2.156 ----- DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 53 Average Difference: 0.673 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 61 Average Difference: 0.114 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 60 Average Difference: 0.493 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 59 Average Difference: 0.796 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 53 Average Difference: -0.111 +/- 0.396 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.650 1.694 RESID 2 (T): HA 4.607 4.607 4.743 -0.136 RESID 2 (T): CA 59.469 59.469 59.293 0.176 RESID 2 (T): CB 67.629 67.629 70.105 -2.475 RESID 2 (T): H 8.950 8.950 7.725 1.225 RESID 3 (P): HA 4.175 4.175 4.361 -0.186 RESID 3 (P): CA 65.183 65.183 65.136 0.047 RESID 3 (P): CB 30.966 30.966 32.121 -1.155 RESID 4 (E): N 116.437 116.437 117.904 -1.467 RESID 4 (E): HA 4.016 4.016 4.210 -0.194 RESID 4 (E): CA 59.826 59.826 59.644 0.182 RESID 4 (E): CB 28.264 28.264 29.607 -1.343 RESID 4 (E): H 8.943 8.943 8.777 0.166 RESID 5 (Q): N 120.183 120.183 116.458 3.725 RESID 5 (Q): HA 3.744 3.744 4.190 -0.446 RESID 5 (Q): CA 59.099 59.099 58.255 0.844 RESID 5 (Q): CB 27.841 27.841 28.606 -0.765 RESID 5 (Q): H 7.708 7.708 7.689 0.019 RESID 6 (R): N 119.108 119.108 120.231 -1.123 RESID 6 (R): HA 4.090 4.090 4.190 -0.100 RESID 6 (R): CA 58.959 58.959 58.397 0.562 RESID 6 (R): CB 29.179 29.179 30.283 -1.104 RESID 6 (R): H 8.391 8.391 7.725 0.666 RESID 7 (E): N 116.726 116.726 117.043 -0.317 RESID 7 (E): HA 4.095 4.095 4.192 -0.097 RESID 7 (E): CA 57.354 57.354 57.822 -0.468 RESID 7 (E): CB 29.141 29.141 30.365 -1.224 RESID 7 (E): H 8.000 8.000 7.913 0.087 RESID 8 (F): N 119.217 119.217 117.204 2.013 RESID 8 (F): HA 4.660 4.660 4.634 0.026 RESID 8 (F): CA 58.055 58.055 59.766 -1.711 RESID 8 (F): CB 40.736 40.736 41.337 -0.600 RESID 8 (F): H 7.706 7.706 7.521 0.185 RESID 9 (L): N 119.532 119.532 121.180 -1.648 RESID 9 (L): HA 3.992 3.992 4.090 -0.098 RESID 9 (L): CA 58.626 58.626 60.566 -1.940 RESID 9 (L): CB 39.294 39.294 39.947 -0.653 RESID 9 (L): H 7.840 7.840 7.995 -0.155 RESID 10 (P): HA 4.105 4.105 4.267 -0.162 RESID 10 (P): CA 65.682 65.682 64.895 0.787 RESID 10 (P): CB 30.489 30.489 30.955 -0.466 RESID 11 (E): N 116.603 116.603 117.033 -0.430 RESID 11 (E): HA 3.979 3.979 4.185 -0.206 RESID 11 (E): CA 58.338 58.338 58.733 -0.395 RESID 11 (E): CB 28.364 28.364 29.876 -1.512 RESID 11 (E): H 8.019 8.019 7.849 0.170 RESID 12 (I): N 120.060 120.060 117.302 2.758 RESID 12 (I): HA 3.322 3.322 3.968 -0.646 RESID 12 (I): CA 64.525 64.525 63.157 1.368 RESID 12 (I): CB 37.118 37.118 37.504 -0.386 RESID 12 (I): H 7.398 7.398 7.289 0.109 RESID 13 (L): N 117.822 117.822 121.094 -3.272 RESID 13 (L): HA 3.701 3.701 3.803 -0.102 RESID 13 (L): CA 57.359 57.359 57.838 -0.479 RESID 13 (L): CB 40.532 40.532 41.928 -1.396 RESID 13 (L): H 7.492 7.492 7.698 -0.206 RESID 14 (A): N 118.447 118.447 119.783 -1.336 RESID 14 (A): HA 3.951 3.951 3.982 -0.031 RESID 14 (A): CA 54.165 54.165 55.083 -0.917 RESID 14 (A): CB 17.236 17.236 18.037 -0.801 RESID 14 (A): H 8.038 8.038 7.770 0.268 RESID 15 (E): N 117.320 117.320 116.268 1.052 RESID 15 (E): HA 4.092 4.092 4.192 -0.100 RESID 15 (E): CA 57.492 57.492 57.842 -0.349 RESID 15 (E): CB 28.447 28.447 29.597 -1.150 RESID 15 (E): H 7.085 7.085 7.917 -0.832 RESID 16 (I): N 116.223 116.223 118.178 -1.955 RESID 16 (I): HA 3.608 3.608 4.104 -0.496 RESID 16 (I): CA 64.020 64.020 62.554 1.466 RESID 16 (I): CB 37.722 37.722 39.086 -1.364 RESID 16 (I): H 7.331 7.331 7.378 -0.047 RESID 17 (I): N 116.602 116.602 119.856 -3.254 RESID 17 (I): HA 3.648 3.648 3.773 -0.125 RESID 17 (I): CA 63.279 63.279 64.664 -1.385 RESID 17 (I): CB 37.459 37.459 37.927 -0.468 RESID 17 (I): H 8.214 8.214 7.499 0.715 RESID 18 (A): N 119.329 119.329 120.604 -1.275 RESID 18 (A): HA 4.180 4.180 4.328 -0.148 RESID 18 (A): CA 53.736 53.736 53.436 0.300 RESID 18 (A): CB 18.574 18.574 19.164 -0.590 RESID 18 (A): H 8.056 8.056 7.932 0.124 RESID 19 (N): N 110.910 110.910 115.663 -4.753 RESID 19 (N): HA 5.022 5.022 4.852 0.170 RESID 19 (N): CA 53.590 53.590 52.864 0.726 RESID 19 (N): CB 41.094 41.094 39.960 1.134 RESID 19 (N): H 7.295 7.295 7.781 -0.486 RESID 20 (L): N 119.881 119.881 120.988 -1.107 RESID 20 (L): HA 4.723 4.723 4.630 0.093 RESID 20 (L): CA 53.487 53.487 54.666 -1.179 RESID 20 (L): CB 43.809 43.809 44.810 -1.001 RESID 20 (L): H 8.134 8.134 7.320 0.814 RESID 21 (D): N 119.289 119.289 124.156 -4.867 RESID 21 (D): HA 5.115 5.115 5.057 0.058 RESID 21 (D): CA 49.573 49.573 51.983 -2.410 RESID 21 (D): CB 41.252 41.252 42.133 -0.881 RESID 21 (D): H 8.081 8.081 8.465 -0.384 RESID 22 (P): HA 3.936 3.936 4.231 -0.295 RESID 22 (P): CA 64.351 64.351 64.849 -0.498 RESID 22 (P): CB 31.527 31.527 31.817 -0.290 RESID 23 (T): N 109.956 109.956 111.068 -1.112 RESID 23 (T): HA 3.770 3.770 4.127 -0.357 RESID 23 (T): CA 65.649 65.649 65.846 -0.197 RESID 23 (T): CB 67.525 67.525 68.450 -0.925 RESID 23 (T): H 8.130 8.130 8.118 0.012 RESID 24 (K): N 121.423 121.423 122.345 -0.922 RESID 24 (K): HA 4.164 4.164 4.168 -0.004 RESID 24 (K): CA 57.783 57.783 58.885 -1.102 RESID 24 (K): CB 31.429 31.429 32.537 -1.108 RESID 24 (K): H 7.410 7.410 7.702 -0.292 RESID 25 (I): N 118.727 118.727 115.814 2.913 RESID 25 (I): HA 3.448 3.448 3.840 -0.392 RESID 25 (I): CA 63.939 63.939 63.978 -0.039 RESID 25 (I): CB 37.148 37.148 37.748 -0.600 RESID 25 (I): H 7.255 7.255 7.458 -0.203 RESID 26 (L): N 117.967 117.967 121.556 -3.589 RESID 26 (L): HA 3.733 3.733 3.912 -0.179 RESID 26 (L): CA 57.584 57.584 58.613 -1.029 RESID 26 (L): CB 40.870 40.870 41.783 -0.913 RESID 26 (L): H 7.893 7.893 7.584 0.309 RESID 27 (E): N 117.202 117.202 118.573 -1.371 RESID 27 (E): HA 3.796 3.796 3.930 -0.134 RESID 27 (E): CA 58.982 58.982 59.723 -0.741 RESID 27 (E): CB 28.774 28.774 29.348 -0.574 RESID 27 (E): H 7.851 7.851 7.733 0.118 RESID 28 (E): N 119.243 119.243 118.993 0.250 RESID 28 (E): HA 4.127 4.127 4.135 -0.008 RESID 28 (E): CA 57.217 57.217 58.810 -1.593 RESID 28 (E): CB 28.199 28.199 29.323 -1.123 RESID 28 (E): H 7.597 7.597 7.687 -0.090 RESID 29 (L): HA 3.875 3.875 4.088 -0.213 RESID 29 (L): CA 57.442 57.442 57.763 -0.321 RESID 29 (L): CB 40.811 40.811 42.237 -1.426 RESID 30 (L): N 121.505 121.505 118.573 2.932 RESID 30 (L): HA 4.115 4.115 4.039 0.076 RESID 30 (L): CA 57.859 57.859 57.274 0.585 RESID 30 (L): CB 41.266 41.266 41.798 -0.532 RESID 30 (L): H 8.508 8.508 7.626 0.882 RESID 31 (R): N 120.484 120.484 117.588 2.896 RESID 31 (R): HA 4.049 4.049 4.133 -0.084 RESID 31 (R): CA 58.469 58.469 58.224 0.245 RESID 31 (R): CB 29.373 29.373 30.218 -0.845 RESID 31 (R): H 8.274 8.274 7.532 0.742 RESID 32 (R): N 114.502 114.502 117.936 -3.434 RESID 32 (R): HA 4.453 4.453 4.413 0.040 RESID 32 (R): CA 53.662 53.662 55.912 -2.250 RESID 32 (R): CB 29.501 29.501 30.230 -0.729 RESID 32 (R): H 7.291 7.291 7.488 -0.197 RESID 33 (G): N 108.310 108.310 107.589 0.721 RESID 33 (G): CA 45.591 45.591 45.387 0.204 RESID 33 (G): H 8.134 8.134 7.602 0.532 RESID 34 (L): N 117.715 117.715 119.360 -1.645 RESID 34 (L): HA 4.405 4.405 4.450 -0.045 RESID 34 (L): CA 53.328 53.328 55.281 -1.953 RESID 34 (L): CB 41.530 41.530 43.113 -1.583 RESID 34 (L): H 8.121 8.121 7.710 0.411 RESID 35 (L): N 119.920 119.920 119.727 0.193 RESID 35 (L): HA 4.565 4.565 4.465 0.100 RESID 35 (L): CA 52.823 52.823 53.794 -0.971 RESID 35 (L): CB 46.726 46.726 44.208 2.518 RESID 35 (L): H 7.219 7.219 7.408 -0.189 RESID 36 (T): N 115.405 115.405 114.553 0.852 RESID 36 (T): HA 4.743 4.743 4.774 -0.031 RESID 36 (T): CA 59.034 59.034 58.316 0.718 RESID 36 (T): CB 68.143 68.143 69.083 -0.940 RESID 36 (T): H 8.948 8.948 8.171 0.777 RESID 37 (P): HA 4.087 4.087 4.339 -0.252 RESID 37 (P): CA 65.107 65.107 65.033 0.074 RESID 37 (P): CB 30.837 30.837 31.571 -0.734 RESID 38 (A): N 119.090 119.090 120.681 -1.591 RESID 38 (A): HA 4.100 4.100 4.172 -0.072 RESID 38 (A): CA 54.287 54.287 54.919 -0.632 RESID 38 (A): CB 17.689 17.689 18.390 -0.701 RESID 38 (A): H 7.975 7.975 8.298 -0.323 RESID 39 (E): N 120.475 120.475 118.715 1.760 RESID 39 (E): HA 3.785 3.785 4.069 -0.284 RESID 39 (E): CA 58.284 58.284 58.471 -0.187 RESID 39 (E): CB 29.256 29.256 29.376 -0.120 RESID 39 (E): H 7.592 7.592 7.600 -0.008 RESID 40 (L): N 118.126 118.126 121.277 -3.151 RESID 40 (L): HA 3.827 3.827 3.986 -0.159 RESID 40 (L): CA 58.019 58.019 58.290 -0.271 RESID 40 (L): CB 40.944 40.944 42.086 -1.141 RESID 40 (L): H 7.878 7.878 7.912 -0.034 RESID 41 (Q): N 116.956 116.956 116.657 0.299 RESID 41 (Q): HA 3.711 3.711 3.988 -0.277 RESID 41 (Q): CA 57.560 57.560 58.701 -1.141 RESID 41 (Q): CB 27.534 27.534 28.105 -0.571 RESID 41 (Q): H 7.957 7.957 8.181 -0.224 RESID 42 (E): N 117.014 117.014 120.225 -3.211 RESID 42 (E): HA 4.035 4.035 4.155 -0.120 RESID 42 (E): CA 58.865 58.865 59.268 -0.403 RESID 42 (E): CB 29.099 29.099 29.757 -0.658 RESID 42 (E): H 7.676 7.676 7.578 0.098 RESID 43 (V): N 116.546 116.546 119.525 -2.979 RESID 43 (V): HA 3.668 3.668 3.943 -0.275 RESID 43 (V): CA 65.594 65.594 64.586 1.008 RESID 43 (V): CB 30.619 30.619 31.698 -1.079 RESID 43 (V): H 7.566 7.566 7.570 -0.004 RESID 44 (L): N 118.168 118.168 117.933 0.235 RESID 44 (L): HA 3.945 3.945 4.302 -0.357 RESID 44 (L): CA 56.364 56.364 56.668 -0.304 RESID 44 (L): CB 40.548 40.548 42.337 -1.789 RESID 44 (L): H 8.199 8.199 8.163 0.036 RESID 45 (D): N 116.834 116.834 118.259 -1.425 RESID 45 (D): HA 4.478 4.478 4.528 -0.050 RESID 45 (D): CA 54.734 54.734 56.557 -1.823 RESID 45 (D): CB 40.556 40.556 41.748 -1.192 RESID 45 (D): H 7.776 7.776 7.601 0.175 RESID 46 (L): N 121.360 121.360 117.495 3.865 RESID 46 (L): HA 4.442 4.442 4.462 -0.020 RESID 46 (L): CA 54.059 54.059 54.971 -0.912 RESID 46 (L): CB 41.147 41.147 42.546 -1.399 RESID 46 (L): H 7.548 7.548 7.403 0.145 RESID 47 (K): N 116.693 116.693 119.587 -2.894 RESID 47 (K): HA 4.177 4.177 4.453 -0.276 RESID 47 (K): CA 57.459 57.459 55.926 1.533 RESID 47 (K): CB 32.785 32.785 32.751 0.034 RESID 47 (K): H 8.586 8.586 8.489 0.097 RESID 48 (T): N 107.567 107.567 114.310 -6.743 RESID 48 (T): HA 5.013 5.013 4.752 0.261 RESID 48 (T): CA 57.421 57.421 59.069 -1.648 RESID 48 (T): CB 69.457 69.457 68.654 0.803 RESID 48 (T): H 7.459 7.459 7.616 -0.157 RESID 49 (P): HA 4.336 4.336 4.208 0.128 RESID 49 (P): CA 64.167 64.167 65.423 -1.256 RESID 49 (P): CB 31.248 31.248 31.870 -0.623 RESID 50 (E): N 117.217 117.217 117.392 -0.175 RESID 50 (E): HA 3.818 3.818 4.036 -0.218 RESID 50 (E): CA 60.106 60.106 59.761 0.345 RESID 50 (E): CB 28.104 28.104 29.203 -1.099 RESID 50 (E): H 9.036 9.036 8.800 0.236 RESID 51 (E): N 117.482 117.482 119.458 -1.976 RESID 51 (E): HA 3.911 3.911 4.042 -0.131 RESID 51 (E): CA 58.607 58.607 59.013 -0.406 RESID 51 (E): CB 30.604 30.604 29.376 1.228 RESID 51 (E): H 7.561 7.561 7.828 -0.267 RESID 52 (Q): N 118.967 118.967 118.967 0.000 RESID 52 (Q): HA 3.789 3.789 3.943 -0.154 RESID 52 (Q): CA 58.970 58.970 59.121 -0.151 RESID 52 (Q): CB 27.522 27.522 28.620 -1.098 RESID 52 (Q): H 8.125 8.125 8.089 0.036 RESID 53 (A): N 119.946 119.946 121.232 -1.286 RESID 53 (A): HA 3.747 3.747 3.973 -0.226 RESID 53 (A): CA 54.759 54.759 55.029 -0.270 RESID 53 (A): CB 18.354 18.354 18.266 0.088 RESID 53 (A): H 8.698 8.698 7.724 0.974 RESID 54 (K): N 115.558 115.558 117.389 -1.831 RESID 54 (K): HA 3.692 3.692 3.944 -0.252 RESID 54 (K): CA 59.136 59.136 59.115 0.021 RESID 54 (K): CB 31.793 31.793 32.158 -0.365 RESID 54 (K): H 7.647 7.647 7.467 0.180 RESID 55 (K): N 119.514 119.514 119.573 -0.059 RESID 55 (K): HA 3.852 3.852 3.651 0.201 RESID 55 (K): CA 56.369 56.369 58.413 -2.044 RESID 55 (K): CB 30.101 30.101 31.986 -1.885 RESID 55 (K): H 7.593 7.593 7.690 -0.097 RESID 56 (L): N 118.162 118.162 120.464 -2.302 RESID 56 (L): HA 3.835 3.835 4.087 -0.252 RESID 56 (L): CA 57.881 57.881 58.067 -0.186 RESID 56 (L): CB 41.062 41.062 42.122 -1.060 RESID 56 (L): H 8.035 8.035 7.381 0.654 RESID 57 (I): N 116.360 116.360 115.209 1.151 RESID 57 (I): HA 3.532 3.532 3.600 -0.068 RESID 57 (I): CA 62.607 62.607 64.852 -2.245 RESID 57 (I): CB 35.192 35.192 37.214 -2.022 RESID 57 (I): H 7.769 7.769 7.434 0.335 RESID 58 (D): N 121.683 121.683 119.925 1.758 RESID 58 (D): HA 4.236 4.236 4.440 -0.204 RESID 58 (D): CA 57.080 57.080 57.391 -0.311 RESID 58 (D): CB 39.997 39.997 40.707 -0.710 RESID 58 (D): H 7.859 7.859 7.636 0.223 RESID 59 (F): N 115.587 115.587 116.753 -1.166 RESID 59 (F): HA 4.450 4.450 4.472 -0.022 RESID 59 (F): CA 57.353 57.353 58.449 -1.096 RESID 59 (F): CB 36.750 36.750 39.327 -2.577 RESID 59 (F): H 7.968 7.968 7.373 0.595 RESID 60 (I): N 117.997 117.997 115.910 2.087 RESID 60 (I): HA 3.784 3.784 4.146 -0.362 RESID 60 (I): CA 63.825 63.825 63.182 0.643 RESID 60 (I): CB 37.937 37.937 38.237 -0.300 RESID 60 (I): H 7.787 7.787 7.680 0.107 RESID 61 (L): HA 4.133 4.133 4.225 -0.092 RESID 61 (L): CA 55.461 55.461 55.673 -0.212 RESID 61 (L): CB 39.989 39.989 42.145 -2.156 N HA C CA CB H RESID 3 (P): ----- -0.186 ----- 0.047 -1.155 ----- RESID 4 (E): -1.467 -0.194 ----- 0.182 -1.343 0.166 RESID 5 (Q): 3.725 -0.446 ----- 0.844 -0.765 0.019 RESID 6 (R): -1.123 -0.100 ----- 0.562 -1.104 0.666 RESID 7 (E): -0.317 -0.097 ----- -0.468 -1.224 0.087 RESID 8 (F): 2.013 0.026 ----- -1.711 -0.600 0.185 RESID 9 (L): -1.648 -0.098 ----- -1.940 -0.653 -0.155 RESID 10 (P): ----- -0.162 ----- 0.787 -0.466 ----- RESID 11 (E): -0.430 -0.206 ----- -0.395 -1.512 0.170 RESID 12 (I): 2.758 -0.646 ----- 1.368 -0.386 0.109 RESID 13 (L): -3.272 -0.102 ----- -0.479 -1.396 -0.206 RESID 14 (A): -1.336 -0.031 ----- -0.917 -0.801 0.268 RESID 15 (E): 1.052 -0.100 ----- -0.349 -1.150 -0.832 RESID 16 (I): -1.955 -0.496 ----- 1.466 -1.364 -0.047 RESID 17 (I): -3.254 -0.125 ----- -1.385 -0.468 0.715 RESID 18 (A): -1.275 -0.148 ----- 0.300 -0.590 0.124 RESID 19 (N): -4.753 0.170 ----- 0.726 1.134 -0.486 RESID 20 (L): -1.107 0.093 ----- -1.179 -1.001 0.814 RESID 21 (D): -4.867 0.058 ----- -2.410 -0.881 -0.384 RESID 22 (P): ----- -0.295 ----- -0.498 -0.290 ----- RESID 23 (T): -1.112 -0.357 ----- -0.197 -0.925 0.012 RESID 24 (K): -0.922 -0.004 ----- -1.102 -1.108 -0.292 RESID 25 (I): 2.913 -0.392 ----- -0.039 -0.600 -0.203 RESID 26 (L): -3.589 -0.179 ----- -1.029 -0.913 0.309 RESID 27 (E): -1.371 -0.134 ----- -0.741 -0.574 0.118 RESID 28 (E): 0.250 -0.008 ----- -1.593 -1.123 -0.090 RESID 29 (L): ----- -0.213 ----- -0.321 -1.426 ----- RESID 30 (L): 2.932 0.076 ----- 0.585 -0.532 0.882 RESID 31 (R): 2.896 -0.084 ----- 0.245 -0.845 0.742 RESID 32 (R): -3.434 0.040 ----- -2.250 -0.729 -0.197 RESID 33 (G): 0.721 ----- ----- 0.204 ----- 0.532 RESID 34 (L): -1.645 -0.045 ----- -1.953 -1.583 0.411 RESID 35 (L): 0.193 0.100 ----- -0.971 2.518 -0.189 RESID 36 (T): 0.852 -0.031 ----- 0.718 -0.940 0.777 RESID 37 (P): ----- -0.252 ----- 0.074 -0.734 ----- RESID 38 (A): -1.591 -0.072 ----- -0.632 -0.701 -0.323 RESID 39 (E): 1.760 -0.284 ----- -0.187 -0.120 -0.008 RESID 40 (L): -3.151 -0.159 ----- -0.271 -1.141 -0.034 RESID 41 (Q): 0.299 -0.277 ----- -1.141 -0.571 -0.224 RESID 42 (E): -3.211 -0.120 ----- -0.403 -0.658 0.098 RESID 43 (V): -2.979 -0.275 ----- 1.008 -1.079 -0.004 RESID 44 (L): 0.235 -0.357 ----- -0.304 -1.789 0.036 RESID 45 (D): -1.425 -0.050 ----- -1.823 -1.192 0.175 RESID 46 (L): 3.865 -0.020 ----- -0.912 -1.399 0.145 RESID 47 (K): -2.894 -0.276 ----- 1.533 0.034 0.097 RESID 48 (T): -6.743 0.261 ----- -1.648 0.803 -0.157 RESID 49 (P): ----- 0.128 ----- -1.256 -0.623 ----- RESID 50 (E): -0.175 -0.218 ----- 0.345 -1.099 0.236 RESID 51 (E): -1.976 -0.131 ----- -0.406 1.228 -0.267 RESID 52 (Q): 0.000 -0.154 ----- -0.151 -1.098 0.036 RESID 53 (A): -1.286 -0.226 ----- -0.270 0.088 0.974 RESID 54 (K): -1.831 -0.252 ----- 0.021 -0.365 0.180 RESID 55 (K): -0.059 0.201 ----- -2.044 -1.885 -0.097 RESID 56 (L): -2.302 -0.252 ----- -0.186 -1.060 0.654 RESID 57 (I): 1.151 -0.068 ----- -2.245 -2.022 0.335 RESID 58 (D): 1.758 -0.204 ----- -0.311 -0.710 0.223 RESID 59 (F): -1.166 -0.022 ----- -1.096 -2.577 0.595 RESID 60 (I): 2.087 -0.362 ----- 0.643 -0.300 0.107 RESID 61 (L): ----- -0.092 ----- -0.212 -2.156 ----- DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 53 Average Difference: 0.689 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 61 Average Difference: 0.117 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 60 Average Difference: 0.426 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 59 Average Difference: 0.820 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 53 Average Difference: -0.151 +/- 0.399 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.625 1.719 RESID 2 (T): HA 4.607 4.607 4.804 -0.197 RESID 2 (T): CA 59.469 59.469 59.388 0.081 RESID 2 (T): CB 67.629 67.629 70.925 -3.296 RESID 2 (T): H 8.950 8.950 8.073 0.877 RESID 3 (P): HA 4.175 4.175 4.245 -0.070 RESID 3 (P): CA 65.183 65.183 64.683 0.500 RESID 3 (P): CB 30.966 30.966 32.125 -1.159 RESID 4 (E): N 116.437 116.437 117.550 -1.113 RESID 4 (E): HA 4.016 4.016 4.166 -0.150 RESID 4 (E): CA 59.826 59.826 59.893 -0.067 RESID 4 (E): CB 28.264 28.264 29.417 -1.153 RESID 4 (E): H 8.943 8.943 8.581 0.362 RESID 5 (Q): N 120.183 120.183 118.691 1.492 RESID 5 (Q): HA 3.744 3.744 4.409 -0.665 RESID 5 (Q): CA 59.099 59.099 58.546 0.553 RESID 5 (Q): CB 27.841 27.841 28.892 -1.051 RESID 5 (Q): H 7.708 7.708 7.836 -0.128 RESID 6 (R): N 119.108 119.108 118.009 1.099 RESID 6 (R): HA 4.090 4.090 4.198 -0.108 RESID 6 (R): CA 58.959 58.959 58.239 0.720 RESID 6 (R): CB 29.179 29.179 30.348 -1.169 RESID 6 (R): H 8.391 8.391 7.842 0.549 RESID 7 (E): N 116.726 116.726 118.179 -1.453 RESID 7 (E): HA 4.095 4.095 4.141 -0.046 RESID 7 (E): CA 57.354 57.354 58.470 -1.116 RESID 7 (E): CB 29.141 29.141 30.524 -1.383 RESID 7 (E): H 8.000 8.000 7.598 0.402 RESID 8 (F): N 119.217 119.217 116.660 2.557 RESID 8 (F): HA 4.660 4.660 4.853 -0.193 RESID 8 (F): CA 58.055 58.055 59.581 -1.526 RESID 8 (F): CB 40.736 40.736 39.690 1.046 RESID 8 (F): H 7.706 7.706 7.821 -0.115 RESID 9 (L): N 119.532 119.532 122.060 -2.528 RESID 9 (L): HA 3.992 3.992 4.245 -0.253 RESID 9 (L): CA 58.626 58.626 59.586 -0.960 RESID 9 (L): CB 39.294 39.294 40.232 -0.938 RESID 9 (L): H 7.840 7.840 7.514 0.326 RESID 10 (P): HA 4.105 4.105 4.301 -0.196 RESID 10 (P): CA 65.682 65.682 65.021 0.661 RESID 10 (P): CB 30.489 30.489 31.086 -0.597 RESID 11 (E): N 116.603 116.603 117.534 -0.931 RESID 11 (E): HA 3.979 3.979 4.147 -0.168 RESID 11 (E): CA 58.338 58.338 59.098 -0.760 RESID 11 (E): CB 28.364 28.364 29.670 -1.306 RESID 11 (E): H 8.019 8.019 8.572 -0.553 RESID 12 (I): N 120.060 120.060 116.743 3.317 RESID 12 (I): HA 3.322 3.322 4.009 -0.687 RESID 12 (I): CA 64.525 64.525 62.840 1.685 RESID 12 (I): CB 37.118 37.118 37.562 -0.444 RESID 12 (I): H 7.398 7.398 7.369 0.029 RESID 13 (L): N 117.822 117.822 120.639 -2.817 RESID 13 (L): HA 3.701 3.701 3.843 -0.142 RESID 13 (L): CA 57.359 57.359 58.032 -0.673 RESID 13 (L): CB 40.532 40.532 41.576 -1.044 RESID 13 (L): H 7.492 7.492 7.641 -0.149 RESID 14 (A): N 118.447 118.447 119.725 -1.278 RESID 14 (A): HA 3.951 3.951 3.996 -0.045 RESID 14 (A): CA 54.165 54.165 54.960 -0.795 RESID 14 (A): CB 17.236 17.236 18.141 -0.905 RESID 14 (A): H 8.038 8.038 7.800 0.238 RESID 15 (E): N 117.320 117.320 116.647 0.673 RESID 15 (E): HA 4.092 4.092 4.188 -0.096 RESID 15 (E): CA 57.492 57.492 58.007 -0.515 RESID 15 (E): CB 28.447 28.447 29.699 -1.252 RESID 15 (E): H 7.085 7.085 7.871 -0.786 RESID 16 (I): N 116.223 116.223 118.519 -2.296 RESID 16 (I): HA 3.608 3.608 4.069 -0.461 RESID 16 (I): CA 64.020 64.020 62.707 1.313 RESID 16 (I): CB 37.722 37.722 39.058 -1.336 RESID 16 (I): H 7.331 7.331 7.203 0.128 RESID 17 (I): N 116.602 116.602 119.996 -3.394 RESID 17 (I): HA 3.648 3.648 3.760 -0.112 RESID 17 (I): CA 63.279 63.279 64.620 -1.341 RESID 17 (I): CB 37.459 37.459 37.844 -0.385 RESID 17 (I): H 8.214 8.214 7.530 0.684 RESID 18 (A): N 119.329 119.329 120.415 -1.086 RESID 18 (A): HA 4.180 4.180 4.330 -0.150 RESID 18 (A): CA 53.736 53.736 53.371 0.365 RESID 18 (A): CB 18.574 18.574 19.252 -0.678 RESID 18 (A): H 8.056 8.056 7.914 0.142 RESID 19 (N): N 110.910 110.910 115.682 -4.772 RESID 19 (N): HA 5.022 5.022 4.889 0.133 RESID 19 (N): CA 53.590 53.590 52.903 0.687 RESID 19 (N): CB 41.094 41.094 40.261 0.833 RESID 19 (N): H 7.295 7.295 7.709 -0.414 RESID 20 (L): N 119.881 119.881 120.953 -1.072 RESID 20 (L): HA 4.723 4.723 4.534 0.189 RESID 20 (L): CA 53.487 53.487 54.641 -1.154 RESID 20 (L): CB 43.809 43.809 44.976 -1.167 RESID 20 (L): H 8.134 8.134 7.321 0.813 RESID 21 (D): N 119.289 119.289 124.111 -4.822 RESID 21 (D): HA 5.115 5.115 5.055 0.060 RESID 21 (D): CA 49.573 49.573 51.841 -2.268 RESID 21 (D): CB 41.252 41.252 42.553 -1.302 RESID 21 (D): H 8.081 8.081 8.360 -0.279 RESID 22 (P): HA 3.936 3.936 4.235 -0.299 RESID 22 (P): CA 64.351 64.351 64.735 -0.384 RESID 22 (P): CB 31.527 31.527 31.917 -0.390 RESID 23 (T): N 109.956 109.956 111.327 -1.371 RESID 23 (T): HA 3.770 3.770 4.100 -0.330 RESID 23 (T): CA 65.649 65.649 65.209 0.440 RESID 23 (T): CB 67.525 67.525 68.602 -1.077 RESID 23 (T): H 8.130 8.130 8.158 -0.028 RESID 24 (K): N 121.423 121.423 121.730 -0.307 RESID 24 (K): HA 4.164 4.164 4.281 -0.117 RESID 24 (K): CA 57.783 57.783 58.788 -1.005 RESID 24 (K): CB 31.429 31.429 32.765 -1.336 RESID 24 (K): H 7.410 7.410 7.839 -0.429 RESID 25 (I): N 118.727 118.727 115.634 3.093 RESID 25 (I): HA 3.448 3.448 3.891 -0.443 RESID 25 (I): CA 63.939 63.939 63.681 0.258 RESID 25 (I): CB 37.148 37.148 38.051 -0.903 RESID 25 (I): H 7.255 7.255 7.414 -0.159 RESID 26 (L): N 117.967 117.967 121.560 -3.593 RESID 26 (L): HA 3.733 3.733 4.012 -0.279 RESID 26 (L): CA 57.584 57.584 58.297 -0.713 RESID 26 (L): CB 40.870 40.870 41.919 -1.049 RESID 26 (L): H 7.893 7.893 7.562 0.331 RESID 27 (E): N 117.202 117.202 117.949 -0.747 RESID 27 (E): HA 3.796 3.796 4.019 -0.223 RESID 27 (E): CA 58.982 58.982 59.651 -0.669 RESID 27 (E): CB 28.774 28.774 29.075 -0.301 RESID 27 (E): H 7.851 7.851 7.769 0.082 RESID 28 (E): N 119.243 119.243 118.305 0.938 RESID 28 (E): HA 4.127 4.127 4.176 -0.049 RESID 28 (E): CA 57.217 57.217 58.795 -1.578 RESID 28 (E): CB 28.199 28.199 29.153 -0.954 RESID 28 (E): H 7.597 7.597 7.768 -0.171 RESID 29 (L): HA 3.875 3.875 4.166 -0.291 RESID 29 (L): CA 57.442 57.442 57.214 0.228 RESID 29 (L): CB 40.811 40.811 42.128 -1.317 RESID 30 (L): N 121.505 121.505 118.700 2.805 RESID 30 (L): HA 4.115 4.115 3.993 0.122 RESID 30 (L): CA 57.859 57.859 57.293 0.566 RESID 30 (L): CB 41.266 41.266 41.642 -0.376 RESID 30 (L): H 8.508 8.508 7.660 0.848 RESID 31 (R): N 120.484 120.484 117.476 3.008 RESID 31 (R): HA 4.049 4.049 4.145 -0.096 RESID 31 (R): CA 58.469 58.469 58.188 0.281 RESID 31 (R): CB 29.373 29.373 30.284 -0.911 RESID 31 (R): H 8.274 8.274 7.611 0.663 RESID 32 (R): N 114.502 114.502 117.018 -2.516 RESID 32 (R): HA 4.453 4.453 4.479 -0.026 RESID 32 (R): CA 53.662 53.662 56.075 -2.413 RESID 32 (R): CB 29.501 29.501 30.275 -0.774 RESID 32 (R): H 7.291 7.291 7.615 -0.324 RESID 33 (G): N 108.310 108.310 108.889 -0.579 RESID 33 (G): CA 45.591 45.591 45.347 0.244 RESID 33 (G): H 8.134 8.134 7.633 0.501 RESID 34 (L): N 117.715 117.715 119.880 -2.165 RESID 34 (L): HA 4.405 4.405 4.305 0.100 RESID 34 (L): CA 53.328 53.328 55.704 -2.376 RESID 34 (L): CB 41.530 41.530 42.759 -1.229 RESID 34 (L): H 8.121 8.121 7.595 0.526 RESID 35 (L): N 119.920 119.920 119.301 0.619 RESID 35 (L): HA 4.565 4.565 4.494 0.071 RESID 35 (L): CA 52.823 52.823 53.847 -1.024 RESID 35 (L): CB 46.726 46.726 44.193 2.533 RESID 35 (L): H 7.219 7.219 7.356 -0.137 RESID 36 (T): N 115.405 115.405 114.839 0.566 RESID 36 (T): HA 4.743 4.743 4.799 -0.056 RESID 36 (T): CA 59.034 59.034 58.236 0.798 RESID 36 (T): CB 68.143 68.143 69.130 -0.987 RESID 36 (T): H 8.948 8.948 8.199 0.749 RESID 37 (P): HA 4.087 4.087 4.356 -0.269 RESID 37 (P): CA 65.107 65.107 64.960 0.147 RESID 37 (P): CB 30.837 30.837 31.581 -0.744 RESID 38 (A): N 119.090 119.090 120.729 -1.639 RESID 38 (A): HA 4.100 4.100 4.181 -0.081 RESID 38 (A): CA 54.287 54.287 54.877 -0.590 RESID 38 (A): CB 17.689 17.689 18.401 -0.712 RESID 38 (A): H 7.975 7.975 8.307 -0.332 RESID 39 (E): N 120.475 120.475 119.043 1.432 RESID 39 (E): HA 3.785 3.785 3.979 -0.194 RESID 39 (E): CA 58.284 58.284 58.625 -0.341 RESID 39 (E): CB 29.256 29.256 29.292 -0.036 RESID 39 (E): H 7.592 7.592 7.574 0.018 RESID 40 (L): N 118.126 118.126 121.044 -2.918 RESID 40 (L): HA 3.827 3.827 3.935 -0.108 RESID 40 (L): CA 58.019 58.019 58.179 -0.160 RESID 40 (L): CB 40.944 40.944 42.168 -1.224 RESID 40 (L): H 7.878 7.878 7.921 -0.043 RESID 41 (Q): N 116.956 116.956 117.897 -0.941 RESID 41 (Q): HA 3.711 3.711 3.931 -0.220 RESID 41 (Q): CA 57.560 57.560 58.705 -1.145 RESID 41 (Q): CB 27.534 27.534 28.284 -0.750 RESID 41 (Q): H 7.957 7.957 8.051 -0.094 RESID 42 (E): N 117.014 117.014 118.907 -1.893 RESID 42 (E): HA 4.035 4.035 4.121 -0.086 RESID 42 (E): CA 58.865 58.865 59.062 -0.197 RESID 42 (E): CB 29.099 29.099 29.991 -0.892 RESID 42 (E): H 7.676 7.676 7.693 -0.017 RESID 43 (V): N 116.546 116.546 119.475 -2.929 RESID 43 (V): HA 3.668 3.668 3.914 -0.246 RESID 43 (V): CA 65.594 65.594 64.917 0.677 RESID 43 (V): CB 30.619 30.619 32.131 -1.512 RESID 43 (V): H 7.566 7.566 7.532 0.034 RESID 44 (L): N 118.168 118.168 117.421 0.747 RESID 44 (L): HA 3.945 3.945 4.298 -0.353 RESID 44 (L): CA 56.364 56.364 56.260 0.104 RESID 44 (L): CB 40.548 40.548 42.157 -1.609 RESID 44 (L): H 8.199 8.199 8.286 -0.087 RESID 45 (D): N 116.834 116.834 118.178 -1.344 RESID 45 (D): HA 4.478 4.478 4.593 -0.115 RESID 45 (D): CA 54.734 54.734 57.013 -2.279 RESID 45 (D): CB 40.556 40.556 41.827 -1.271 RESID 45 (D): H 7.776 7.776 7.401 0.375 RESID 46 (L): N 121.360 121.360 117.240 4.120 RESID 46 (L): HA 4.442 4.442 4.387 0.055 RESID 46 (L): CA 54.059 54.059 55.173 -1.114 RESID 46 (L): CB 41.147 41.147 42.430 -1.283 RESID 46 (L): H 7.548 7.548 7.266 0.282 RESID 47 (K): N 116.693 116.693 119.009 -2.316 RESID 47 (K): HA 4.177 4.177 4.519 -0.342 RESID 47 (K): CA 57.459 57.459 56.127 1.332 RESID 47 (K): CB 32.785 32.785 32.922 -0.137 RESID 47 (K): H 8.586 8.586 8.435 0.151 RESID 48 (T): N 107.567 107.567 114.043 -6.476 RESID 48 (T): HA 5.013 5.013 4.633 0.380 RESID 48 (T): CA 57.421 57.421 58.659 -1.238 RESID 48 (T): CB 69.457 69.457 69.185 0.272 RESID 48 (T): H 7.459 7.459 7.655 -0.196 RESID 49 (P): HA 4.336 4.336 4.186 0.150 RESID 49 (P): CA 64.167 64.167 64.873 -0.706 RESID 49 (P): CB 31.248 31.248 32.031 -0.783 RESID 50 (E): N 117.217 117.217 118.820 -1.603 RESID 50 (E): HA 3.818 3.818 3.975 -0.157 RESID 50 (E): CA 60.106 60.106 59.737 0.369 RESID 50 (E): CB 28.104 28.104 28.858 -0.754 RESID 50 (E): H 9.036 9.036 8.842 0.194 RESID 51 (E): N 117.482 117.482 119.304 -1.822 RESID 51 (E): HA 3.911 3.911 4.065 -0.154 RESID 51 (E): CA 58.607 58.607 59.090 -0.483 RESID 51 (E): CB 30.604 30.604 29.377 1.227 RESID 51 (E): H 7.561 7.561 8.480 -0.919 RESID 52 (Q): N 118.967 118.967 119.099 -0.132 RESID 52 (Q): HA 3.789 3.789 3.985 -0.196 RESID 52 (Q): CA 58.970 58.970 59.202 -0.232 RESID 52 (Q): CB 27.522 27.522 28.581 -1.059 RESID 52 (Q): H 8.125 8.125 7.667 0.458 RESID 53 (A): N 119.946 119.946 121.281 -1.335 RESID 53 (A): HA 3.747 3.747 3.964 -0.217 RESID 53 (A): CA 54.759 54.759 55.105 -0.346 RESID 53 (A): CB 18.354 18.354 18.303 0.051 RESID 53 (A): H 8.698 8.698 7.662 1.036 RESID 54 (K): N 115.558 115.558 117.488 -1.930 RESID 54 (K): HA 3.692 3.692 3.962 -0.270 RESID 54 (K): CA 59.136 59.136 59.208 -0.072 RESID 54 (K): CB 31.793 31.793 32.195 -0.402 RESID 54 (K): H 7.647 7.647 7.542 0.105 RESID 55 (K): N 119.514 119.514 119.697 -0.183 RESID 55 (K): HA 3.852 3.852 3.809 0.043 RESID 55 (K): CA 56.369 56.369 58.678 -2.309 RESID 55 (K): CB 30.101 30.101 32.207 -2.106 RESID 55 (K): H 7.593 7.593 7.811 -0.218 RESID 56 (L): N 118.162 118.162 120.394 -2.232 RESID 56 (L): HA 3.835 3.835 4.141 -0.306 RESID 56 (L): CA 57.881 57.881 58.496 -0.615 RESID 56 (L): CB 41.062 41.062 42.100 -1.038 RESID 56 (L): H 8.035 8.035 7.513 0.522 RESID 57 (I): N 116.360 116.360 115.408 0.952 RESID 57 (I): HA 3.532 3.532 3.600 -0.068 RESID 57 (I): CA 62.607 62.607 64.919 -2.312 RESID 57 (I): CB 35.192 35.192 37.257 -2.065 RESID 57 (I): H 7.769 7.769 7.511 0.258 RESID 58 (D): N 121.683 121.683 119.581 2.102 RESID 58 (D): HA 4.236 4.236 4.388 -0.152 RESID 58 (D): CA 57.080 57.080 57.200 -0.120 RESID 58 (D): CB 39.997 39.997 40.750 -0.753 RESID 58 (D): H 7.859 7.859 7.703 0.156 RESID 59 (F): N 115.587 115.587 116.899 -1.312 RESID 59 (F): HA 4.450 4.450 4.495 -0.045 RESID 59 (F): CA 57.353 57.353 59.455 -2.102 RESID 59 (F): CB 36.750 36.750 39.869 -3.119 RESID 59 (F): H 7.968 7.968 7.523 0.445 RESID 60 (I): N 117.997 117.997 116.018 1.979 RESID 60 (I): HA 3.784 3.784 4.265 -0.481 RESID 60 (I): CA 63.825 63.825 63.071 0.754 RESID 60 (I): CB 37.937 37.937 38.207 -0.270 RESID 60 (I): H 7.787 7.787 7.873 -0.086 RESID 61 (L): HA 4.133 4.133 4.270 -0.137 RESID 61 (L): CA 55.461 55.461 55.910 -0.450 RESID 61 (L): CB 39.989 39.989 42.238 -2.249 N HA C CA CB H RESID 3 (P): ----- -0.070 ----- 0.500 -1.159 ----- RESID 4 (E): -1.113 -0.150 ----- -0.067 -1.153 0.362 RESID 5 (Q): 1.492 -0.665 ----- 0.553 -1.051 -0.128 RESID 6 (R): 1.099 -0.108 ----- 0.720 -1.169 0.549 RESID 7 (E): -1.453 -0.046 ----- -1.116 -1.383 0.402 RESID 8 (F): 2.557 -0.193 ----- -1.526 1.046 -0.115 RESID 9 (L): -2.528 -0.253 ----- -0.960 -0.938 0.326 RESID 10 (P): ----- -0.196 ----- 0.661 -0.597 ----- RESID 11 (E): -0.931 -0.168 ----- -0.760 -1.306 -0.553 RESID 12 (I): 3.317 -0.687 ----- 1.685 -0.444 0.029 RESID 13 (L): -2.817 -0.142 ----- -0.673 -1.044 -0.149 RESID 14 (A): -1.278 -0.045 ----- -0.795 -0.905 0.238 RESID 15 (E): 0.673 -0.096 ----- -0.515 -1.252 -0.786 RESID 16 (I): -2.296 -0.461 ----- 1.313 -1.336 0.128 RESID 17 (I): -3.394 -0.112 ----- -1.341 -0.385 0.684 RESID 18 (A): -1.086 -0.150 ----- 0.365 -0.678 0.142 RESID 19 (N): -4.772 0.133 ----- 0.687 0.833 -0.414 RESID 20 (L): -1.072 0.189 ----- -1.154 -1.167 0.813 RESID 21 (D): -4.822 0.060 ----- -2.268 -1.302 -0.279 RESID 22 (P): ----- -0.299 ----- -0.384 -0.390 ----- RESID 23 (T): -1.371 -0.330 ----- 0.440 -1.077 -0.028 RESID 24 (K): -0.307 -0.117 ----- -1.005 -1.336 -0.429 RESID 25 (I): 3.093 -0.443 ----- 0.258 -0.903 -0.159 RESID 26 (L): -3.593 -0.279 ----- -0.713 -1.049 0.331 RESID 27 (E): -0.747 -0.223 ----- -0.669 -0.301 0.082 RESID 28 (E): 0.938 -0.049 ----- -1.578 -0.954 -0.171 RESID 29 (L): ----- -0.291 ----- 0.228 -1.317 ----- RESID 30 (L): 2.805 0.122 ----- 0.566 -0.376 0.848 RESID 31 (R): 3.008 -0.096 ----- 0.281 -0.911 0.663 RESID 32 (R): -2.516 -0.026 ----- -2.413 -0.774 -0.324 RESID 33 (G): -0.579 ----- ----- 0.244 ----- 0.501 RESID 34 (L): -2.165 0.100 ----- -2.376 -1.229 0.526 RESID 35 (L): 0.619 0.071 ----- -1.024 2.533 -0.137 RESID 36 (T): 0.566 -0.056 ----- 0.798 -0.987 0.749 RESID 37 (P): ----- -0.269 ----- 0.147 -0.744 ----- RESID 38 (A): -1.639 -0.081 ----- -0.590 -0.712 -0.332 RESID 39 (E): 1.432 -0.194 ----- -0.341 -0.036 0.018 RESID 40 (L): -2.918 -0.108 ----- -0.160 -1.224 -0.043 RESID 41 (Q): -0.941 -0.220 ----- -1.145 -0.750 -0.094 RESID 42 (E): -1.893 -0.086 ----- -0.197 -0.892 -0.017 RESID 43 (V): -2.929 -0.246 ----- 0.677 -1.512 0.034 RESID 44 (L): 0.747 -0.353 ----- 0.104 -1.609 -0.087 RESID 45 (D): -1.344 -0.115 ----- -2.279 -1.271 0.375 RESID 46 (L): 4.120 0.055 ----- -1.114 -1.283 0.282 RESID 47 (K): -2.316 -0.342 ----- 1.332 -0.137 0.151 RESID 48 (T): -6.476 0.380 ----- -1.238 0.272 -0.196 RESID 49 (P): ----- 0.150 ----- -0.706 -0.783 ----- RESID 50 (E): -1.603 -0.157 ----- 0.369 -0.754 0.194 RESID 51 (E): -1.822 -0.154 ----- -0.483 1.227 -0.919 RESID 52 (Q): -0.132 -0.196 ----- -0.232 -1.059 0.458 RESID 53 (A): -1.335 -0.217 ----- -0.346 0.051 1.036 RESID 54 (K): -1.930 -0.270 ----- -0.072 -0.402 0.105 RESID 55 (K): -0.183 0.043 ----- -2.309 -2.106 -0.218 RESID 56 (L): -2.232 -0.306 ----- -0.615 -1.038 0.522 RESID 57 (I): 0.952 -0.068 ----- -2.312 -2.065 0.258 RESID 58 (D): 2.102 -0.152 ----- -0.120 -0.753 0.156 RESID 59 (F): -1.312 -0.045 ----- -2.102 -3.119 0.445 RESID 60 (I): 1.979 -0.481 ----- 0.754 -0.270 -0.086 RESID 61 (L): ----- -0.137 ----- -0.450 -2.249 ----- DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 53 Average Difference: 0.691 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 61 Average Difference: 0.131 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 60 Average Difference: 0.423 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 59 Average Difference: 0.864 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 53 Average Difference: -0.125 +/- 0.416 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 114.839 1.505 RESID 2 (T): HA 4.607 4.607 4.853 -0.246 RESID 2 (T): CA 59.469 59.469 59.742 -0.273 RESID 2 (T): CB 67.629 67.629 69.597 -1.968 RESID 2 (T): H 8.950 8.950 8.371 0.579 RESID 3 (P): HA 4.175 4.175 4.341 -0.166 RESID 3 (P): CA 65.183 65.183 65.010 0.173 RESID 3 (P): CB 30.966 30.966 31.978 -1.012 RESID 4 (E): N 116.437 116.437 117.459 -1.022 RESID 4 (E): HA 4.016 4.016 4.165 -0.149 RESID 4 (E): CA 59.826 59.826 59.438 0.388 RESID 4 (E): CB 28.264 28.264 29.262 -0.998 RESID 4 (E): H 8.943 8.943 8.644 0.299 RESID 5 (Q): N 120.183 120.183 119.796 0.387 RESID 5 (Q): HA 3.744 3.744 4.499 -0.755 RESID 5 (Q): CA 59.099 59.099 58.727 0.372 RESID 5 (Q): CB 27.841 27.841 28.898 -1.057 RESID 5 (Q): H 7.708 7.708 8.385 -0.677 RESID 6 (R): N 119.108 119.108 118.156 0.952 RESID 6 (R): HA 4.090 4.090 4.212 -0.122 RESID 6 (R): CA 58.959 58.959 58.257 0.702 RESID 6 (R): CB 29.179 29.179 30.267 -1.088 RESID 6 (R): H 8.391 8.391 8.210 0.181 RESID 7 (E): N 116.726 116.726 117.574 -0.848 RESID 7 (E): HA 4.095 4.095 4.138 -0.043 RESID 7 (E): CA 57.354 57.354 57.945 -0.591 RESID 7 (E): CB 29.141 29.141 30.436 -1.296 RESID 7 (E): H 8.000 8.000 7.727 0.273 RESID 8 (F): N 119.217 119.217 116.611 2.606 RESID 8 (F): HA 4.660 4.660 4.684 -0.024 RESID 8 (F): CA 58.055 58.055 59.060 -1.005 RESID 8 (F): CB 40.736 40.736 41.280 -0.544 RESID 8 (F): H 7.706 7.706 7.682 0.024 RESID 9 (L): N 119.532 119.532 122.238 -2.706 RESID 9 (L): HA 3.992 3.992 4.266 -0.274 RESID 9 (L): CA 58.626 58.626 59.712 -1.086 RESID 9 (L): CB 39.294 39.294 40.355 -1.061 RESID 9 (L): H 7.840 7.840 8.128 -0.288 RESID 10 (P): HA 4.105 4.105 4.305 -0.200 RESID 10 (P): CA 65.682 65.682 65.008 0.674 RESID 10 (P): CB 30.489 30.489 31.049 -0.560 RESID 11 (E): N 116.603 116.603 117.932 -1.329 RESID 11 (E): HA 3.979 3.979 4.139 -0.160 RESID 11 (E): CA 58.338 58.338 59.338 -1.000 RESID 11 (E): CB 28.364 28.364 29.641 -1.277 RESID 11 (E): H 8.019 8.019 8.619 -0.600 RESID 12 (I): N 120.060 120.060 117.130 2.930 RESID 12 (I): HA 3.322 3.322 3.919 -0.597 RESID 12 (I): CA 64.525 64.525 63.568 0.957 RESID 12 (I): CB 37.118 37.118 37.652 -0.534 RESID 12 (I): H 7.398 7.398 7.325 0.073 RESID 13 (L): N 117.822 117.822 121.239 -3.417 RESID 13 (L): HA 3.701 3.701 3.847 -0.146 RESID 13 (L): CA 57.359 57.359 58.376 -1.017 RESID 13 (L): CB 40.532 40.532 41.858 -1.326 RESID 13 (L): H 7.492 7.492 7.568 -0.076 RESID 14 (A): N 118.447 118.447 118.975 -0.528 RESID 14 (A): HA 3.951 3.951 4.007 -0.056 RESID 14 (A): CA 54.165 54.165 54.932 -0.767 RESID 14 (A): CB 17.236 17.236 18.118 -0.882 RESID 14 (A): H 8.038 8.038 7.943 0.095 RESID 15 (E): N 117.320 117.320 116.888 0.432 RESID 15 (E): HA 4.092 4.092 4.162 -0.070 RESID 15 (E): CA 57.492 57.492 57.928 -0.436 RESID 15 (E): CB 28.447 28.447 29.518 -1.071 RESID 15 (E): H 7.085 7.085 7.971 -0.886 RESID 16 (I): N 116.223 116.223 118.223 -2.000 RESID 16 (I): HA 3.608 3.608 4.097 -0.489 RESID 16 (I): CA 64.020 64.020 62.666 1.354 RESID 16 (I): CB 37.722 37.722 38.998 -1.276 RESID 16 (I): H 7.331 7.331 7.440 -0.109 RESID 17 (I): N 116.602 116.602 120.410 -3.808 RESID 17 (I): HA 3.648 3.648 3.712 -0.064 RESID 17 (I): CA 63.279 63.279 64.952 -1.673 RESID 17 (I): CB 37.459 37.459 37.767 -0.308 RESID 17 (I): H 8.214 8.214 7.515 0.699 RESID 18 (A): N 119.329 119.329 119.831 -0.502 RESID 18 (A): HA 4.180 4.180 4.321 -0.141 RESID 18 (A): CA 53.736 53.736 53.286 0.450 RESID 18 (A): CB 18.574 18.574 19.147 -0.573 RESID 18 (A): H 8.056 8.056 8.090 -0.034 RESID 19 (N): N 110.910 110.910 115.850 -4.940 RESID 19 (N): HA 5.022 5.022 4.863 0.159 RESID 19 (N): CA 53.590 53.590 52.880 0.710 RESID 19 (N): CB 41.094 41.094 40.103 0.991 RESID 19 (N): H 7.295 7.295 7.695 -0.400 RESID 20 (L): N 119.881 119.881 120.860 -0.979 RESID 20 (L): HA 4.723 4.723 4.668 0.055 RESID 20 (L): CA 53.487 53.487 54.722 -1.235 RESID 20 (L): CB 43.809 43.809 44.968 -1.159 RESID 20 (L): H 8.134 8.134 7.313 0.821 RESID 21 (D): N 119.289 119.289 124.084 -4.795 RESID 21 (D): HA 5.115 5.115 5.065 0.050 RESID 21 (D): CA 49.573 49.573 51.836 -2.263 RESID 21 (D): CB 41.252 41.252 42.238 -0.986 RESID 21 (D): H 8.081 8.081 8.474 -0.393 RESID 22 (P): HA 3.936 3.936 4.175 -0.239 RESID 22 (P): CA 64.351 64.351 64.957 -0.606 RESID 22 (P): CB 31.527 31.527 31.755 -0.228 RESID 23 (T): N 109.956 109.956 109.611 0.345 RESID 23 (T): HA 3.770 3.770 4.092 -0.322 RESID 23 (T): CA 65.649 65.649 65.282 0.367 RESID 23 (T): CB 67.525 67.525 68.539 -1.014 RESID 23 (T): H 8.130 8.130 8.120 0.010 RESID 24 (K): N 121.423 121.423 122.649 -1.226 RESID 24 (K): HA 4.164 4.164 4.454 -0.290 RESID 24 (K): CA 57.783 57.783 58.842 -1.059 RESID 24 (K): CB 31.429 31.429 32.679 -1.250 RESID 24 (K): H 7.410 7.410 7.788 -0.378 RESID 25 (I): N 118.727 118.727 116.148 2.579 RESID 25 (I): HA 3.448 3.448 3.819 -0.371 RESID 25 (I): CA 63.939 63.939 63.829 0.110 RESID 25 (I): CB 37.148 37.148 37.898 -0.750 RESID 25 (I): H 7.255 7.255 7.435 -0.180 RESID 26 (L): N 117.967 117.967 121.565 -3.598 RESID 26 (L): HA 3.733 3.733 3.912 -0.179 RESID 26 (L): CA 57.584 57.584 58.348 -0.764 RESID 26 (L): CB 40.870 40.870 41.935 -1.065 RESID 26 (L): H 7.893 7.893 7.628 0.265 RESID 27 (E): N 117.202 117.202 118.137 -0.935 RESID 27 (E): HA 3.796 3.796 3.910 -0.114 RESID 27 (E): CA 58.982 58.982 59.309 -0.327 RESID 27 (E): CB 28.774 28.774 28.840 -0.066 RESID 27 (E): H 7.851 7.851 7.764 0.087 RESID 28 (E): N 119.243 119.243 119.564 -0.321 RESID 28 (E): HA 4.127 4.127 4.200 -0.073 RESID 28 (E): CA 57.217 57.217 58.014 -0.797 RESID 28 (E): CB 28.199 28.199 29.459 -1.260 RESID 28 (E): H 7.597 7.597 7.977 -0.380 RESID 29 (L): HA 3.875 3.875 4.090 -0.215 RESID 29 (L): CA 57.442 57.442 57.731 -0.289 RESID 29 (L): CB 40.811 40.811 42.188 -1.377 RESID 30 (L): N 121.505 121.505 118.519 2.986 RESID 30 (L): HA 4.115 4.115 4.047 0.068 RESID 30 (L): CA 57.859 57.859 57.278 0.581 RESID 30 (L): CB 41.266 41.266 41.618 -0.352 RESID 30 (L): H 8.508 8.508 7.636 0.872 RESID 31 (R): N 120.484 120.484 118.815 1.669 RESID 31 (R): HA 4.049 4.049 4.083 -0.034 RESID 31 (R): CA 58.469 58.469 58.550 -0.081 RESID 31 (R): CB 29.373 29.373 29.888 -0.515 RESID 31 (R): H 8.274 8.274 7.514 0.760 RESID 32 (R): N 114.502 114.502 117.250 -2.748 RESID 32 (R): HA 4.453 4.453 4.400 0.053 RESID 32 (R): CA 53.662 53.662 55.975 -2.313 RESID 32 (R): CB 29.501 29.501 30.404 -0.902 RESID 32 (R): H 7.291 7.291 7.918 -0.627 RESID 33 (G): N 108.310 108.310 107.794 0.516 RESID 33 (G): CA 45.591 45.591 45.346 0.245 RESID 33 (G): H 8.134 8.134 7.517 0.617 RESID 34 (L): N 117.715 117.715 119.249 -1.534 RESID 34 (L): HA 4.405 4.405 4.520 -0.115 RESID 34 (L): CA 53.328 53.328 54.922 -1.594 RESID 34 (L): CB 41.530 41.530 43.088 -1.558 RESID 34 (L): H 8.121 8.121 7.694 0.427 RESID 35 (L): N 119.920 119.920 120.195 -0.275 RESID 35 (L): HA 4.565 4.565 4.690 -0.125 RESID 35 (L): CA 52.823 52.823 54.026 -1.203 RESID 35 (L): CB 46.726 46.726 43.829 2.897 RESID 35 (L): H 7.219 7.219 7.639 -0.420 RESID 36 (T): N 115.405 115.405 115.877 -0.472 RESID 36 (T): HA 4.743 4.743 4.881 -0.138 RESID 36 (T): CA 59.034 59.034 58.227 0.807 RESID 36 (T): CB 68.143 68.143 69.175 -1.032 RESID 36 (T): H 8.948 8.948 8.463 0.485 RESID 37 (P): HA 4.087 4.087 4.417 -0.330 RESID 37 (P): CA 65.107 65.107 64.855 0.253 RESID 37 (P): CB 30.837 30.837 31.641 -0.804 RESID 38 (A): N 119.090 119.090 120.963 -1.873 RESID 38 (A): HA 4.100 4.100 4.173 -0.073 RESID 38 (A): CA 54.287 54.287 55.088 -0.801 RESID 38 (A): CB 17.689 17.689 18.347 -0.658 RESID 38 (A): H 7.975 7.975 8.212 -0.237 RESID 39 (E): N 120.475 120.475 118.676 1.799 RESID 39 (E): HA 3.785 3.785 4.178 -0.393 RESID 39 (E): CA 58.284 58.284 58.331 -0.047 RESID 39 (E): CB 29.256 29.256 29.520 -0.264 RESID 39 (E): H 7.592 7.592 7.986 -0.394 RESID 40 (L): N 118.126 118.126 121.140 -3.014 RESID 40 (L): HA 3.827 3.827 4.113 -0.286 RESID 40 (L): CA 58.019 58.019 58.180 -0.161 RESID 40 (L): CB 40.944 40.944 42.041 -1.097 RESID 40 (L): H 7.878 7.878 7.884 -0.006 RESID 41 (Q): N 116.956 116.956 116.603 0.353 RESID 41 (Q): HA 3.711 3.711 4.005 -0.294 RESID 41 (Q): CA 57.560 57.560 58.793 -1.233 RESID 41 (Q): CB 27.534 27.534 28.235 -0.701 RESID 41 (Q): H 7.957 7.957 8.067 -0.110 RESID 42 (E): N 117.014 117.014 120.223 -3.209 RESID 42 (E): HA 4.035 4.035 4.155 -0.120 RESID 42 (E): CA 58.865 58.865 59.163 -0.298 RESID 42 (E): CB 29.099 29.099 29.537 -0.438 RESID 42 (E): H 7.676 7.676 7.433 0.243 RESID 43 (V): N 116.546 116.546 119.431 -2.885 RESID 43 (V): HA 3.668 3.668 3.896 -0.228 RESID 43 (V): CA 65.594 65.594 65.015 0.579 RESID 43 (V): CB 30.619 30.619 32.059 -1.440 RESID 43 (V): H 7.566 7.566 7.575 -0.009 RESID 44 (L): N 118.168 118.168 117.228 0.940 RESID 44 (L): HA 3.945 3.945 4.264 -0.319 RESID 44 (L): CA 56.364 56.364 56.484 -0.120 RESID 44 (L): CB 40.548 40.548 42.301 -1.753 RESID 44 (L): H 8.199 8.199 8.132 0.067 RESID 45 (D): N 116.834 116.834 118.290 -1.456 RESID 45 (D): HA 4.478 4.478 4.533 -0.055 RESID 45 (D): CA 54.734 54.734 56.484 -1.750 RESID 45 (D): CB 40.556 40.556 41.760 -1.204 RESID 45 (D): H 7.776 7.776 7.588 0.188 RESID 46 (L): N 121.360 121.360 117.595 3.765 RESID 46 (L): HA 4.442 4.442 4.454 -0.012 RESID 46 (L): CA 54.059 54.059 54.958 -0.899 RESID 46 (L): CB 41.147 41.147 42.556 -1.409 RESID 46 (L): H 7.548 7.548 7.409 0.139 RESID 47 (K): N 116.693 116.693 119.779 -3.086 RESID 47 (K): HA 4.177 4.177 4.437 -0.260 RESID 47 (K): CA 57.459 57.459 55.823 1.636 RESID 47 (K): CB 32.785 32.785 32.607 0.178 RESID 47 (K): H 8.586 8.586 8.477 0.109 RESID 48 (T): N 107.567 107.567 113.980 -6.413 RESID 48 (T): HA 5.013 5.013 4.744 0.269 RESID 48 (T): CA 57.421 57.421 58.275 -0.854 RESID 48 (T): CB 69.457 69.457 69.451 0.006 RESID 48 (T): H 7.459 7.459 7.593 -0.134 RESID 49 (P): HA 4.336 4.336 4.221 0.115 RESID 49 (P): CA 64.167 64.167 64.802 -0.635 RESID 49 (P): CB 31.248 31.248 31.918 -0.670 RESID 50 (E): N 117.217 117.217 118.829 -1.612 RESID 50 (E): HA 3.818 3.818 4.015 -0.197 RESID 50 (E): CA 60.106 60.106 59.640 0.466 RESID 50 (E): CB 28.104 28.104 28.875 -0.771 RESID 50 (E): H 9.036 9.036 8.834 0.202 RESID 51 (E): N 117.482 117.482 119.504 -2.022 RESID 51 (E): HA 3.911 3.911 4.118 -0.207 RESID 51 (E): CA 58.607 58.607 59.107 -0.500 RESID 51 (E): CB 30.604 30.604 29.408 1.196 RESID 51 (E): H 7.561 7.561 8.478 -0.917 RESID 52 (Q): N 118.967 118.967 119.103 -0.136 RESID 52 (Q): HA 3.789 3.789 3.970 -0.181 RESID 52 (Q): CA 58.970 58.970 59.139 -0.169 RESID 52 (Q): CB 27.522 27.522 28.625 -1.103 RESID 52 (Q): H 8.125 8.125 7.770 0.355 RESID 53 (A): N 119.946 119.946 120.972 -1.026 RESID 53 (A): HA 3.747 3.747 3.996 -0.249 RESID 53 (A): CA 54.759 54.759 55.032 -0.273 RESID 53 (A): CB 18.354 18.354 18.173 0.181 RESID 53 (A): H 8.698 8.698 7.696 1.002 RESID 54 (K): N 115.558 115.558 118.052 -2.494 RESID 54 (K): HA 3.692 3.692 3.995 -0.303 RESID 54 (K): CA 59.136 59.136 59.397 -0.261 RESID 54 (K): CB 31.793 31.793 32.318 -0.525 RESID 54 (K): H 7.647 7.647 7.602 0.045 RESID 55 (K): N 119.514 119.514 118.735 0.779 RESID 55 (K): HA 3.852 3.852 4.208 -0.356 RESID 55 (K): CA 56.369 56.369 58.477 -2.108 RESID 55 (K): CB 30.101 30.101 32.191 -2.090 RESID 55 (K): H 7.593 7.593 8.051 -0.458 RESID 56 (L): N 118.162 118.162 121.494 -3.332 RESID 56 (L): HA 3.835 3.835 4.021 -0.186 RESID 56 (L): CA 57.881 57.881 58.143 -0.262 RESID 56 (L): CB 41.062 41.062 42.107 -1.045 RESID 56 (L): H 8.035 8.035 7.459 0.576 RESID 57 (I): N 116.360 116.360 118.444 -2.084 RESID 57 (I): HA 3.532 3.532 3.605 -0.073 RESID 57 (I): CA 62.607 62.607 65.577 -2.970 RESID 57 (I): CB 35.192 35.192 37.691 -2.499 RESID 57 (I): H 7.769 7.769 7.639 0.130 RESID 58 (D): N 121.683 121.683 120.032 1.651 RESID 58 (D): HA 4.236 4.236 4.495 -0.260 RESID 58 (D): CA 57.080 57.080 57.686 -0.606 RESID 58 (D): CB 39.997 39.997 40.789 -0.792 RESID 58 (D): H 7.859 7.859 7.824 0.035 RESID 59 (F): N 115.587 115.587 118.390 -2.803 RESID 59 (F): HA 4.450 4.450 4.298 0.152 RESID 59 (F): CA 57.353 57.353 61.676 -4.324 RESID 59 (F): CB 36.750 36.750 39.827 -3.077 RESID 59 (F): H 7.968 7.968 7.776 0.192 RESID 60 (I): N 117.997 117.997 115.215 2.782 RESID 60 (I): HA 3.784 3.784 4.068 -0.284 RESID 60 (I): CA 63.825 63.825 63.026 0.799 RESID 60 (I): CB 37.937 37.937 38.115 -0.178 RESID 60 (I): H 7.787 7.787 7.648 0.139 RESID 61 (L): HA 4.133 4.133 4.237 -0.104 RESID 61 (L): CA 55.461 55.461 55.698 -0.237 RESID 61 (L): CB 39.989 39.989 42.095 -2.106 N HA C CA CB H RESID 3 (P): ----- -0.166 ----- 0.173 -1.012 ----- RESID 4 (E): -1.022 -0.149 ----- 0.388 -0.998 0.299 RESID 5 (Q): 0.387 -0.755 ----- 0.372 -1.057 -0.677 RESID 6 (R): 0.952 -0.122 ----- 0.702 -1.088 0.181 RESID 7 (E): -0.848 -0.043 ----- -0.591 -1.296 0.273 RESID 8 (F): 2.606 -0.024 ----- -1.005 -0.544 0.024 RESID 9 (L): -2.706 -0.274 ----- -1.086 -1.061 -0.288 RESID 10 (P): ----- -0.200 ----- 0.674 -0.560 ----- RESID 11 (E): -1.329 -0.160 ----- -1.000 -1.277 -0.600 RESID 12 (I): 2.930 -0.597 ----- 0.957 -0.534 0.073 RESID 13 (L): -3.417 -0.146 ----- -1.017 -1.326 -0.076 RESID 14 (A): -0.528 -0.056 ----- -0.767 -0.882 0.095 RESID 15 (E): 0.432 -0.070 ----- -0.436 -1.071 -0.886 RESID 16 (I): -2.000 -0.489 ----- 1.354 -1.276 -0.109 RESID 17 (I): -3.808 -0.064 ----- -1.673 -0.308 0.699 RESID 18 (A): -0.502 -0.141 ----- 0.450 -0.573 -0.034 RESID 19 (N): -4.940 0.159 ----- 0.710 0.991 -0.400 RESID 20 (L): -0.979 0.055 ----- -1.235 -1.159 0.821 RESID 21 (D): -4.795 0.050 ----- -2.263 -0.986 -0.393 RESID 22 (P): ----- -0.239 ----- -0.606 -0.228 ----- RESID 23 (T): 0.345 -0.322 ----- 0.367 -1.014 0.010 RESID 24 (K): -1.226 -0.290 ----- -1.059 -1.250 -0.378 RESID 25 (I): 2.579 -0.371 ----- 0.110 -0.750 -0.180 RESID 26 (L): -3.598 -0.179 ----- -0.764 -1.065 0.265 RESID 27 (E): -0.935 -0.114 ----- -0.327 -0.066 0.087 RESID 28 (E): -0.321 -0.073 ----- -0.797 -1.260 -0.380 RESID 29 (L): ----- -0.215 ----- -0.289 -1.377 ----- RESID 30 (L): 2.986 0.068 ----- 0.581 -0.352 0.872 RESID 31 (R): 1.669 -0.034 ----- -0.081 -0.515 0.760 RESID 32 (R): -2.748 0.053 ----- -2.313 -0.902 -0.627 RESID 33 (G): 0.516 ----- ----- 0.245 ----- 0.617 RESID 34 (L): -1.534 -0.115 ----- -1.594 -1.558 0.427 RESID 35 (L): -0.275 -0.125 ----- -1.203 2.897 -0.420 RESID 36 (T): -0.472 -0.138 ----- 0.807 -1.032 0.485 RESID 37 (P): ----- -0.330 ----- 0.253 -0.804 ----- RESID 38 (A): -1.873 -0.073 ----- -0.801 -0.658 -0.237 RESID 39 (E): 1.799 -0.393 ----- -0.047 -0.264 -0.394 RESID 40 (L): -3.014 -0.286 ----- -0.161 -1.097 -0.006 RESID 41 (Q): 0.353 -0.294 ----- -1.233 -0.701 -0.110 RESID 42 (E): -3.209 -0.120 ----- -0.298 -0.438 0.243 RESID 43 (V): -2.885 -0.228 ----- 0.579 -1.440 -0.009 RESID 44 (L): 0.940 -0.319 ----- -0.120 -1.753 0.067 RESID 45 (D): -1.456 -0.055 ----- -1.750 -1.204 0.188 RESID 46 (L): 3.765 -0.012 ----- -0.899 -1.409 0.139 RESID 47 (K): -3.086 -0.260 ----- 1.636 0.178 0.109 RESID 48 (T): -6.413 0.269 ----- -0.854 0.006 -0.134 RESID 49 (P): ----- 0.115 ----- -0.635 -0.670 ----- RESID 50 (E): -1.612 -0.197 ----- 0.466 -0.771 0.202 RESID 51 (E): -2.022 -0.207 ----- -0.500 1.196 -0.917 RESID 52 (Q): -0.136 -0.181 ----- -0.169 -1.103 0.355 RESID 53 (A): -1.026 -0.249 ----- -0.273 0.181 1.002 RESID 54 (K): -2.494 -0.303 ----- -0.261 -0.525 0.045 RESID 55 (K): 0.779 -0.356 ----- -2.108 -2.090 -0.458 RESID 56 (L): -3.332 -0.186 ----- -0.262 -1.045 0.576 RESID 57 (I): -2.084 -0.073 ----- -2.970 -2.499 0.130 RESID 58 (D): 1.651 -0.260 ----- -0.606 -0.792 0.035 RESID 59 (F): -2.803 0.152 ----- -4.324 -3.077 0.192 RESID 60 (I): 2.782 -0.284 ----- 0.799 -0.178 0.139 RESID 61 (L): ----- -0.104 ----- -0.237 -2.106 ----- DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 53 Average Difference: 0.876 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 61 Average Difference: 0.148 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 60 Average Difference: 0.454 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 59 Average Difference: 0.839 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 53 Average Difference: -0.043 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.344 116.344 113.636 2.708 RESID 2 (T): HA 4.607 4.607 4.837 -0.230 RESID 2 (T): CA 59.469 59.469 59.241 0.228 RESID 2 (T): CB 67.629 67.629 70.734 -3.105 RESID 2 (T): H 8.950 8.950 8.068 0.882 RESID 3 (P): HA 4.175 4.175 4.328 -0.153 RESID 3 (P): CA 65.183 65.183 65.062 0.121 RESID 3 (P): CB 30.966 30.966 32.143 -1.177 RESID 4 (E): N 116.437 116.437 117.014 -0.577 RESID 4 (E): HA 4.016 4.016 4.251 -0.235 RESID 4 (E): CA 59.826 59.826 59.924 -0.098 RESID 4 (E): CB 28.264 28.264 29.422 -1.158 RESID 4 (E): H 8.943 8.943 8.810 0.133 RESID 5 (Q): N 120.183 120.183 118.119 2.064 RESID 5 (Q): HA 3.744 3.744 4.260 -0.516 RESID 5 (Q): CA 59.099 59.099 58.664 0.435 RESID 5 (Q): CB 27.841 27.841 29.041 -1.200 RESID 5 (Q): H 7.708 7.708 7.724 -0.016 RESID 6 (R): N 119.108 119.108 118.353 0.755 RESID 6 (R): HA 4.090 4.090 4.151 -0.061 RESID 6 (R): CA 58.959 58.959 58.628 0.331 RESID 6 (R): CB 29.179 29.179 30.284 -1.105 RESID 6 (R): H 8.391 8.391 8.039 0.352 RESID 7 (E): N 116.726 116.726 118.067 -1.341 RESID 7 (E): HA 4.095 4.095 4.203 -0.108 RESID 7 (E): CA 57.354 57.354 58.424 -1.070 RESID 7 (E): CB 29.141 29.141 30.596 -1.455 RESID 7 (E): H 8.000 8.000 7.784 0.216 RESID 8 (F): N 119.217 119.217 117.450 1.767 RESID 8 (F): HA 4.660 4.660 4.483 0.177 RESID 8 (F): CA 58.055 58.055 59.793 -1.738 RESID 8 (F): CB 40.736 40.736 39.421 1.315 RESID 8 (F): H 7.706 7.706 8.100 -0.394 RESID 9 (L): N 119.532 119.532 121.828 -2.296 RESID 9 (L): HA 3.992 3.992 4.266 -0.274 RESID 9 (L): CA 58.626 58.626 59.097 -0.471 RESID 9 (L): CB 39.294 39.294 40.241 -0.947 RESID 9 (L): H 7.840 7.840 7.461 0.379 RESID 10 (P): HA 4.105 4.105 4.325 -0.220 RESID 10 (P): CA 65.682 65.682 65.133 0.549 RESID 10 (P): CB 30.489 30.489 31.213 -0.724 RESID 11 (E): N 116.603 116.603 117.330 -0.727 RESID 11 (E): HA 3.979 3.979 4.181 -0.202 RESID 11 (E): CA 58.338 58.338 59.005 -0.667 RESID 11 (E): CB 28.364 28.364 29.699 -1.335 RESID 11 (E): H 8.019 8.019 8.476 -0.457 RESID 12 (I): N 120.060 120.060 116.990 3.070 RESID 12 (I): HA 3.322 3.322 4.077 -0.755 RESID 12 (I): CA 64.525 64.525 62.783 1.742 RESID 12 (I): CB 37.118 37.118 37.694 -0.576 RESID 12 (I): H 7.398 7.398 7.296 0.102 RESID 13 (L): N 117.822 117.822 120.853 -3.031 RESID 13 (L): HA 3.701 3.701 3.812 -0.111 RESID 13 (L): CA 57.359 57.359 57.980 -0.621 RESID 13 (L): CB 40.532 40.532 41.869 -1.337 RESID 13 (L): H 7.492 7.492 7.537 -0.045 RESID 14 (A): N 118.447 118.447 119.303 -0.856 RESID 14 (A): HA 3.951 3.951 3.984 -0.033 RESID 14 (A): CA 54.165 54.165 54.964 -0.799 RESID 14 (A): CB 17.236 17.236 18.119 -0.882 RESID 14 (A): H 8.038 8.038 7.924 0.114 RESID 15 (E): N 117.320 117.320 116.628 0.692 RESID 15 (E): HA 4.092 4.092 4.190 -0.098 RESID 15 (E): CA 57.492 57.492 58.037 -0.545 RESID 15 (E): CB 28.447 28.447 29.729 -1.282 RESID 15 (E): H 7.085 7.085 7.773 -0.688 RESID 16 (I): N 116.223 116.223 118.392 -2.169 RESID 16 (I): HA 3.608 3.608 4.045 -0.437 RESID 16 (I): CA 64.020 64.020 62.839 1.181 RESID 16 (I): CB 37.722 37.722 38.952 -1.230 RESID 16 (I): H 7.331 7.331 7.329 0.002 RESID 17 (I): N 116.602 116.602 119.736 -3.134 RESID 17 (I): HA 3.648 3.648 3.787 -0.139 RESID 17 (I): CA 63.279 63.279 64.697 -1.418 RESID 17 (I): CB 37.459 37.459 37.968 -0.508 RESID 17 (I): H 8.214 8.214 7.484 0.730 RESID 18 (A): N 119.329 119.329 120.567 -1.238 RESID 18 (A): HA 4.180 4.180 4.338 -0.158 RESID 18 (A): CA 53.736 53.736 53.440 0.297 RESID 18 (A): CB 18.574 18.574 19.196 -0.622 RESID 18 (A): H 8.056 8.056 7.860 0.196 RESID 19 (N): N 110.910 110.910 115.789 -4.879 RESID 19 (N): HA 5.022 5.022 4.871 0.151 RESID 19 (N): CA 53.590 53.590 52.910 0.680 RESID 19 (N): CB 41.094 41.094 39.958 1.136 RESID 19 (N): H 7.295 7.295 7.784 -0.489 RESID 20 (L): N 119.881 119.881 120.883 -1.002 RESID 20 (L): HA 4.723 4.723 4.566 0.157 RESID 20 (L): CA 53.487 53.487 54.741 -1.254 RESID 20 (L): CB 43.809 43.809 45.017 -1.208 RESID 20 (L): H 8.134 8.134 7.332 0.802 RESID 21 (D): N 119.289 119.289 124.086 -4.797 RESID 21 (D): HA 5.115 5.115 5.055 0.060 RESID 21 (D): CA 49.573 49.573 51.872 -2.299 RESID 21 (D): CB 41.252 41.252 42.358 -1.106 RESID 21 (D): H 8.081 8.081 8.364 -0.283 RESID 22 (P): HA 3.936 3.936 4.216 -0.280 RESID 22 (P): CA 64.351 64.351 64.915 -0.564 RESID 22 (P): CB 31.527 31.527 31.751 -0.224 RESID 23 (T): N 109.956 109.956 110.435 -0.479 RESID 23 (T): HA 3.770 3.770 4.155 -0.385 RESID 23 (T): CA 65.649 65.649 65.785 -0.136 RESID 23 (T): CB 67.525 67.525 68.254 -0.729 RESID 23 (T): H 8.130 8.130 8.277 -0.147 RESID 24 (K): N 121.423 121.423 121.679 -0.256 RESID 24 (K): HA 4.164 4.164 4.239 -0.075 RESID 24 (K): CA 57.783 57.783 58.716 -0.933 RESID 24 (K): CB 31.429 31.429 32.652 -1.223 RESID 24 (K): H 7.410 7.410 7.664 -0.254 RESID 25 (I): N 118.727 118.727 114.521 4.206 RESID 25 (I): HA 3.448 3.448 3.812 -0.364 RESID 25 (I): CA 63.939 63.939 63.410 0.529 RESID 25 (I): CB 37.148 37.148 38.052 -0.904 RESID 25 (I): H 7.255 7.255 7.374 -0.119 RESID 26 (L): N 117.967 117.967 121.797 -3.830 RESID 26 (L): HA 3.733 3.733 3.876 -0.143 RESID 26 (L): CA 57.584 57.584 58.655 -1.071 RESID 26 (L): CB 40.870 40.870 41.779 -0.909 RESID 26 (L): H 7.893 7.893 7.644 0.249 RESID 27 (E): N 117.202 117.202 118.345 -1.143 RESID 27 (E): HA 3.796 3.796 3.952 -0.156 RESID 27 (E): CA 58.982 58.982 59.798 -0.817 RESID 27 (E): CB 28.774 28.774 29.206 -0.432 RESID 27 (E): H 7.851 7.851 7.765 0.086 RESID 28 (E): N 119.243 119.243 118.170 1.073 RESID 28 (E): HA 4.127 4.127 4.145 -0.018 RESID 28 (E): CA 57.217 57.217 58.529 -1.312 RESID 28 (E): CB 28.199 28.199 29.246 -1.047 RESID 28 (E): H 7.597 7.597 7.766 -0.169 RESID 29 (L): HA 3.875 3.875 4.113 -0.238 RESID 29 (L): CA 57.442 57.442 57.708 -0.265 RESID 29 (L): CB 40.811 40.811 42.135 -1.324 RESID 30 (L): N 121.505 121.505 118.937 2.568 RESID 30 (L): HA 4.115 4.115 3.985 0.130 RESID 30 (L): CA 57.859 57.859 57.388 0.471 RESID 30 (L): CB 41.266 41.266 41.586 -0.320 RESID 30 (L): H 8.508 8.508 7.696 0.812 RESID 31 (R): N 120.484 120.484 118.474 2.010 RESID 31 (R): HA 4.049 4.049 4.104 -0.055 RESID 31 (R): CA 58.469 58.469 58.559 -0.090 RESID 31 (R): CB 29.373 29.373 30.181 -0.808 RESID 31 (R): H 8.274 8.274 7.469 0.805 RESID 32 (R): N 114.502 114.502 117.650 -3.148 RESID 32 (R): HA 4.453 4.453 4.378 0.075 RESID 32 (R): CA 53.662 53.662 56.099 -2.437 RESID 32 (R): CB 29.501 29.501 30.203 -0.703 RESID 32 (R): H 7.291 7.291 7.815 -0.524 RESID 33 (G): N 108.310 108.310 107.660 0.650 RESID 33 (G): CA 45.591 45.591 45.373 0.218 RESID 33 (G): H 8.134 8.134 7.535 0.599 RESID 34 (L): N 117.715 117.715 119.518 -1.803 RESID 34 (L): HA 4.405 4.405 4.500 -0.095 RESID 34 (L): CA 53.328 53.328 55.263 -1.935 RESID 34 (L): CB 41.530 41.530 43.109 -1.579 RESID 34 (L): H 8.121 8.121 7.719 0.402 RESID 35 (L): N 119.920 119.920 118.369 1.551 RESID 35 (L): HA 4.565 4.565 4.567 -0.002 RESID 35 (L): CA 52.823 52.823 53.832 -1.009 RESID 35 (L): CB 46.726 46.726 44.640 2.086 RESID 35 (L): H 7.219 7.219 7.413 -0.194 RESID 36 (T): N 115.405 115.405 114.111 1.294 RESID 36 (T): HA 4.743 4.743 4.844 -0.101 RESID 36 (T): CA 59.034 59.034 57.998 1.036 RESID 36 (T): CB 68.143 68.143 69.584 -1.441 RESID 36 (T): H 8.948 8.948 8.081 0.867 RESID 37 (P): HA 4.087 4.087 4.322 -0.235 RESID 37 (P): CA 65.107 65.107 65.048 0.059 RESID 37 (P): CB 30.837 30.837 31.335 -0.498 RESID 38 (A): N 119.090 119.090 119.919 -0.829 RESID 38 (A): HA 4.100 4.100 4.195 -0.095 RESID 38 (A): CA 54.287 54.287 54.842 -0.555 RESID 38 (A): CB 17.689 17.689 18.397 -0.708 RESID 38 (A): H 7.975 7.975 8.343 -0.368 RESID 39 (E): N 120.475 120.475 118.897 1.578 RESID 39 (E): HA 3.785 3.785 4.101 -0.316 RESID 39 (E): CA 58.284 58.284 58.553 -0.269 RESID 39 (E): CB 29.256 29.256 29.389 -0.133 RESID 39 (E): H 7.592 7.592 7.574 0.018 RESID 40 (L): N 118.126 118.126 121.456 -3.330 RESID 40 (L): HA 3.827 3.827 3.923 -0.096 RESID 40 (L): CA 58.019 58.019 58.212 -0.193 RESID 40 (L): CB 40.944 40.944 42.127 -1.183 RESID 40 (L): H 7.878 7.878 7.937 -0.059 RESID 41 (Q): N 116.956 116.956 115.941 1.015 RESID 41 (Q): HA 3.711 3.711 3.946 -0.235 RESID 41 (Q): CA 57.560 57.560 58.584 -1.024 RESID 41 (Q): CB 27.534 27.534 27.990 -0.456 RESID 41 (Q): H 7.957 7.957 8.153 -0.196 RESID 42 (E): N 117.014 117.014 120.176 -3.162 RESID 42 (E): HA 4.035 4.035 4.171 -0.136 RESID 42 (E): CA 58.865 58.865 59.258 -0.393 RESID 42 (E): CB 29.099 29.099 29.806 -0.707 RESID 42 (E): H 7.676 7.676 7.541 0.135 RESID 43 (V): N 116.546 116.546 119.449 -2.903 RESID 43 (V): HA 3.668 3.668 3.966 -0.298 RESID 43 (V): CA 65.594 65.594 64.237 1.357 RESID 43 (V): CB 30.619 30.619 31.627 -1.008 RESID 43 (V): H 7.566 7.566 7.553 0.013 RESID 44 (L): N 118.168 118.168 118.127 0.041 RESID 44 (L): HA 3.945 3.945 4.292 -0.347 RESID 44 (L): CA 56.364 56.364 56.701 -0.337 RESID 44 (L): CB 40.548 40.548 42.371 -1.823 RESID 44 (L): H 8.199 8.199 8.293 -0.094 RESID 45 (D): N 116.834 116.834 118.406 -1.572 RESID 45 (D): HA 4.478 4.478 4.513 -0.035 RESID 45 (D): CA 54.734 54.734 56.635 -1.901 RESID 45 (D): CB 40.556 40.556 41.698 -1.142 RESID 45 (D): H 7.776 7.776 7.569 0.207 RESID 46 (L): N 121.360 121.360 117.669 3.691 RESID 46 (L): HA 4.442 4.442 4.389 0.053 RESID 46 (L): CA 54.059 54.059 55.278 -1.219 RESID 46 (L): CB 41.147 41.147 42.410 -1.263 RESID 46 (L): H 7.548 7.548 7.400 0.148 RESID 47 (K): N 116.693 116.693 120.364 -3.671 RESID 47 (K): HA 4.177 4.177 4.425 -0.248 RESID 47 (K): CA 57.459 57.459 55.858 1.601 RESID 47 (K): CB 32.785 32.785 32.578 0.207 RESID 47 (K): H 8.586 8.586 8.507 0.079 RESID 48 (T): N 107.567 107.567 114.360 -6.793 RESID 48 (T): HA 5.013 5.013 4.741 0.272 RESID 48 (T): CA 57.421 57.421 58.331 -0.910 RESID 48 (T): CB 69.457 69.457 69.266 0.191 RESID 48 (T): H 7.459 7.459 7.623 -0.164 RESID 49 (P): HA 4.336 4.336 4.263 0.073 RESID 49 (P): CA 64.167 64.167 65.190 -1.023 RESID 49 (P): CB 31.248 31.248 31.911 -0.663 RESID 50 (E): N 117.217 117.217 118.548 -1.331 RESID 50 (E): HA 3.818 3.818 3.977 -0.159 RESID 50 (E): CA 60.106 60.106 59.635 0.471 RESID 50 (E): CB 28.104 28.104 28.846 -0.742 RESID 50 (E): H 9.036 9.036 8.841 0.196 RESID 51 (E): N 117.482 117.482 119.432 -1.950 RESID 51 (E): HA 3.911 3.911 4.074 -0.163 RESID 51 (E): CA 58.607 58.607 59.075 -0.468 RESID 51 (E): CB 30.604 30.604 29.387 1.217 RESID 51 (E): H 7.561 7.561 8.452 -0.891 RESID 52 (Q): N 118.967 118.967 119.073 -0.106 RESID 52 (Q): HA 3.789 3.789 3.975 -0.186 RESID 52 (Q): CA 58.970 58.970 59.090 -0.120 RESID 52 (Q): CB 27.522 27.522 28.636 -1.113 RESID 52 (Q): H 8.125 8.125 7.794 0.331 RESID 53 (A): N 119.946 119.946 121.301 -1.355 RESID 53 (A): HA 3.747 3.747 3.989 -0.242 RESID 53 (A): CA 54.759 54.759 55.098 -0.339 RESID 53 (A): CB 18.354 18.354 18.275 0.079 RESID 53 (A): H 8.698 8.698 7.697 1.001 RESID 54 (K): N 115.558 115.558 117.765 -2.207 RESID 54 (K): HA 3.692 3.692 3.977 -0.285 RESID 54 (K): CA 59.136 59.136 59.160 -0.024 RESID 54 (K): CB 31.793 31.793 32.270 -0.478 RESID 54 (K): H 7.647 7.647 7.575 0.072 RESID 55 (K): N 119.514 119.514 119.821 -0.307 RESID 55 (K): HA 3.852 3.852 3.844 0.008 RESID 55 (K): CA 56.369 56.369 58.835 -2.466 RESID 55 (K): CB 30.101 30.101 32.011 -1.910 RESID 55 (K): H 7.593 7.593 7.747 -0.154 RESID 56 (L): N 118.162 118.162 120.605 -2.443 RESID 56 (L): HA 3.835 3.835 4.155 -0.320 RESID 56 (L): CA 57.881 57.881 58.523 -0.642 RESID 56 (L): CB 41.062 41.062 42.198 -1.136 RESID 56 (L): H 8.035 8.035 7.444 0.591 RESID 57 (I): N 116.360 116.360 115.516 0.844 RESID 57 (I): HA 3.532 3.532 3.620 -0.088 RESID 57 (I): CA 62.607 62.607 64.896 -2.289 RESID 57 (I): CB 35.192 35.192 37.250 -2.058 RESID 57 (I): H 7.769 7.769 7.559 0.210 RESID 58 (D): N 121.683 121.683 120.054 1.629 RESID 58 (D): HA 4.236 4.236 4.414 -0.178 RESID 58 (D): CA 57.080 57.080 57.330 -0.250 RESID 58 (D): CB 39.997 39.997 40.713 -0.716 RESID 58 (D): H 7.859 7.859 7.760 0.099 RESID 59 (F): N 115.587 115.587 116.624 -1.037 RESID 59 (F): HA 4.450 4.450 4.496 -0.046 RESID 59 (F): CA 57.353 57.353 59.258 -1.905 RESID 59 (F): CB 36.750 36.750 39.896 -3.146 RESID 59 (F): H 7.968 7.968 7.555 0.413 RESID 60 (I): N 117.997 117.997 114.772 3.225 RESID 60 (I): HA 3.784 3.784 4.215 -0.431 RESID 60 (I): CA 63.825 63.825 62.765 1.060 RESID 60 (I): CB 37.937 37.937 38.272 -0.335 RESID 60 (I): H 7.787 7.787 7.451 0.336 RESID 61 (L): HA 4.133 4.133 4.263 -0.130 RESID 61 (L): CA 55.461 55.461 55.728 -0.267 RESID 61 (L): CB 39.989 39.989 42.238 -2.249 N HA C CA CB H RESID 3 (P): ----- -0.153 ----- 0.121 -1.177 ----- RESID 4 (E): -0.577 -0.235 ----- -0.098 -1.158 0.133 RESID 5 (Q): 2.064 -0.516 ----- 0.435 -1.200 -0.016 RESID 6 (R): 0.755 -0.061 ----- 0.331 -1.105 0.352 RESID 7 (E): -1.341 -0.108 ----- -1.070 -1.455 0.216 RESID 8 (F): 1.767 0.177 ----- -1.738 1.315 -0.394 RESID 9 (L): -2.296 -0.274 ----- -0.471 -0.947 0.379 RESID 10 (P): ----- -0.220 ----- 0.549 -0.724 ----- RESID 11 (E): -0.727 -0.202 ----- -0.667 -1.335 -0.457 RESID 12 (I): 3.070 -0.755 ----- 1.742 -0.576 0.102 RESID 13 (L): -3.031 -0.111 ----- -0.621 -1.337 -0.045 RESID 14 (A): -0.856 -0.033 ----- -0.799 -0.882 0.114 RESID 15 (E): 0.692 -0.098 ----- -0.545 -1.282 -0.688 RESID 16 (I): -2.169 -0.437 ----- 1.181 -1.230 0.002 RESID 17 (I): -3.134 -0.139 ----- -1.418 -0.508 0.730 RESID 18 (A): -1.238 -0.158 ----- 0.297 -0.622 0.196 RESID 19 (N): -4.879 0.151 ----- 0.680 1.136 -0.489 RESID 20 (L): -1.002 0.157 ----- -1.254 -1.208 0.802 RESID 21 (D): -4.797 0.060 ----- -2.299 -1.106 -0.283 RESID 22 (P): ----- -0.280 ----- -0.564 -0.224 ----- RESID 23 (T): -0.479 -0.385 ----- -0.136 -0.729 -0.147 RESID 24 (K): -0.256 -0.075 ----- -0.933 -1.223 -0.254 RESID 25 (I): 4.206 -0.364 ----- 0.529 -0.904 -0.119 RESID 26 (L): -3.830 -0.143 ----- -1.071 -0.909 0.249 RESID 27 (E): -1.143 -0.156 ----- -0.817 -0.432 0.086 RESID 28 (E): 1.073 -0.018 ----- -1.312 -1.047 -0.169 RESID 29 (L): ----- -0.238 ----- -0.265 -1.324 ----- RESID 30 (L): 2.568 0.130 ----- 0.471 -0.320 0.812 RESID 31 (R): 2.010 -0.055 ----- -0.090 -0.808 0.805 RESID 32 (R): -3.148 0.075 ----- -2.437 -0.703 -0.524 RESID 33 (G): 0.650 ----- ----- 0.218 ----- 0.599 RESID 34 (L): -1.803 -0.095 ----- -1.935 -1.579 0.402 RESID 35 (L): 1.551 -0.002 ----- -1.009 2.086 -0.194 RESID 36 (T): 1.294 -0.101 ----- 1.036 -1.441 0.867 RESID 37 (P): ----- -0.235 ----- 0.059 -0.498 ----- RESID 38 (A): -0.829 -0.095 ----- -0.555 -0.708 -0.368 RESID 39 (E): 1.578 -0.316 ----- -0.269 -0.133 0.018 RESID 40 (L): -3.330 -0.096 ----- -0.193 -1.183 -0.059 RESID 41 (Q): 1.015 -0.235 ----- -1.024 -0.456 -0.196 RESID 42 (E): -3.162 -0.136 ----- -0.393 -0.707 0.135 RESID 43 (V): -2.903 -0.298 ----- 1.357 -1.008 0.013 RESID 44 (L): 0.041 -0.347 ----- -0.337 -1.823 -0.094 RESID 45 (D): -1.572 -0.035 ----- -1.901 -1.142 0.207 RESID 46 (L): 3.691 0.053 ----- -1.219 -1.263 0.148 RESID 47 (K): -3.671 -0.248 ----- 1.601 0.207 0.079 RESID 48 (T): -6.793 0.272 ----- -0.910 0.191 -0.164 RESID 49 (P): ----- 0.073 ----- -1.023 -0.663 ----- RESID 50 (E): -1.331 -0.159 ----- 0.471 -0.742 0.196 RESID 51 (E): -1.950 -0.163 ----- -0.468 1.217 -0.891 RESID 52 (Q): -0.106 -0.186 ----- -0.120 -1.113 0.331 RESID 53 (A): -1.355 -0.242 ----- -0.339 0.079 1.001 RESID 54 (K): -2.207 -0.285 ----- -0.024 -0.478 0.072 RESID 55 (K): -0.307 0.008 ----- -2.466 -1.910 -0.154 RESID 56 (L): -2.443 -0.320 ----- -0.642 -1.136 0.591 RESID 57 (I): 0.844 -0.088 ----- -2.289 -2.058 0.210 RESID 58 (D): 1.629 -0.178 ----- -0.250 -0.716 0.099 RESID 59 (F): -1.037 -0.046 ----- -1.905 -3.146 0.413 RESID 60 (I): 3.225 -0.431 ----- 1.060 -0.335 0.336 RESID 61 (L): ----- -0.130 ----- -0.267 -2.249 ----- DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 53 Average Difference: 0.628 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 61 Average Difference: 0.130 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 60 Average Difference: 0.430 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 59 Average Difference: 0.845 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 53 Average Difference: -0.111 +/- 0.414 ppm