For BMRB entry 17634: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 123.670 -0.553 RESID 10 (A): HA 4.703 4.703 4.621 0.082 RESID 10 (A): CA 52.182 52.182 51.458 0.724 RESID 10 (A): CB 20.212 20.212 20.059 0.153 RESID 10 (A): H 8.252 8.252 8.342 -0.090 RESID 11 (T): N 111.991 111.991 112.990 -0.999 RESID 11 (T): HA 4.986 4.986 4.572 0.414 RESID 11 (T): CA 60.193 60.193 60.658 -0.465 RESID 11 (T): CB 72.529 72.529 71.247 1.282 RESID 11 (T): H 9.167 9.167 8.042 1.125 RESID 12 (M): N 120.487 120.487 122.284 -1.797 RESID 12 (M): HA 4.987 4.987 3.946 1.041 RESID 12 (M): CA 61.553 61.553 59.370 2.183 RESID 12 (M): CB 31.412 31.412 31.367 0.045 RESID 12 (M): H 9.975 9.975 8.338 1.637 RESID 13 (K): N 120.522 120.522 119.544 0.978 RESID 13 (K): HA 4.014 4.014 3.890 0.124 RESID 13 (K): CA 59.503 59.503 59.956 -0.453 RESID 13 (K): CB 31.759 31.759 31.932 -0.173 RESID 13 (K): H 8.249 8.249 8.098 0.151 RESID 14 (D): N 119.048 119.048 119.739 -0.691 RESID 14 (D): HA 4.436 4.436 4.390 0.046 RESID 14 (D): CA 57.917 57.917 57.106 0.811 RESID 14 (D): CB 41.312 41.312 40.257 1.055 RESID 14 (D): H 7.468 7.468 7.347 0.121 RESID 15 (V): N 119.215 119.215 120.397 -1.182 RESID 15 (V): HA 3.283 3.283 3.568 -0.285 RESID 15 (V): CA 66.190 66.190 66.626 -0.436 RESID 15 (V): CB 31.196 31.196 31.558 -0.362 RESID 15 (V): H 7.348 7.348 8.348 -1.000 RESID 16 (A): N 123.519 123.519 122.694 0.825 RESID 16 (A): HA 3.522 3.522 3.953 -0.431 RESID 16 (A): CA 55.722 55.722 55.334 0.388 RESID 16 (A): CB 18.193 18.193 17.979 0.214 RESID 16 (A): H 8.613 8.613 7.658 0.955 RESID 17 (L): N 116.821 116.821 118.665 -1.844 RESID 17 (L): HA 4.229 4.229 3.927 0.302 RESID 17 (L): CA 57.623 57.623 57.689 -0.066 RESID 17 (L): CB 42.225 42.225 41.902 0.323 RESID 17 (L): H 7.983 7.983 7.522 0.461 RESID 18 (K): N 118.736 118.736 118.948 -0.212 RESID 18 (K): HA 4.231 4.231 4.040 0.191 RESID 18 (K): CA 57.752 57.752 58.921 -1.169 RESID 18 (K): CB 32.371 32.371 32.771 -0.400 RESID 18 (K): H 7.283 7.283 7.845 -0.562 RESID 19 (A): N 119.015 119.015 119.518 -0.503 RESID 19 (A): HA 4.252 4.252 4.395 -0.143 RESID 19 (A): CA 52.361 52.361 52.212 0.149 RESID 19 (A): CB 19.463 19.463 19.216 0.247 RESID 19 (A): H 8.487 8.487 8.296 0.191 RESID 20 (K): N 116.342 116.342 116.226 0.116 RESID 20 (K): HA 4.016 4.016 3.963 0.053 RESID 20 (K): CA 57.243 57.243 57.243 -0.000 RESID 20 (K): CB 28.916 28.916 30.596 -1.680 RESID 20 (K): H 8.082 8.082 7.603 0.479 RESID 21 (V): N 110.142 110.142 118.873 -8.731 RESID 21 (V): HA 4.958 4.958 3.859 1.099 RESID 21 (V): CA 58.658 58.658 64.832 -6.174 RESID 21 (V): CB 35.556 35.556 32.323 3.233 RESID 21 (V): H 7.883 7.883 8.223 -0.340 RESID 22 (S): N 113.906 113.906 109.276 4.630 RESID 22 (S): HA 4.811 4.811 4.446 0.365 RESID 22 (S): CA 58.231 58.231 57.644 0.587 RESID 22 (S): CB 66.789 66.789 64.201 2.588 RESID 22 (S): H 8.595 8.595 7.674 0.921 RESID 23 (T): N 115.676 115.676 121.519 -5.843 RESID 23 (T): HA 3.606 3.606 3.969 -0.363 RESID 23 (T): CA 66.320 66.320 66.982 -0.662 RESID 23 (T): CB 67.336 67.336 68.751 -1.415 RESID 23 (T): H 9.089 9.089 8.617 0.472 RESID 24 (A): N 123.102 123.102 123.069 0.033 RESID 24 (A): HA 4.014 4.014 4.200 -0.186 RESID 24 (A): CA 55.265 55.265 55.045 0.219 RESID 24 (A): CB 20.094 20.094 18.209 1.885 RESID 24 (A): H 8.129 8.129 7.723 0.406 RESID 25 (T): N 116.321 116.321 113.641 2.680 RESID 25 (T): HA 4.039 4.039 3.889 0.150 RESID 25 (T): CA 65.349 65.349 65.722 -0.373 RESID 25 (T): CB 67.245 67.245 68.825 -1.580 RESID 25 (T): H 7.390 7.390 7.875 -0.485 RESID 26 (V): N 122.760 122.760 121.022 1.738 RESID 26 (V): HA 3.509 3.509 3.763 -0.254 RESID 26 (V): CA 67.336 67.336 65.346 1.990 RESID 26 (V): CB 31.198 31.198 30.907 0.291 RESID 26 (V): H 7.614 7.614 7.965 -0.351 RESID 27 (S): N 112.158 112.158 114.274 -2.116 RESID 27 (S): HA 4.065 4.065 4.203 -0.138 RESID 27 (S): CA 61.349 61.349 61.536 -0.187 RESID 27 (S): CB 63.624 63.624 63.057 0.567 RESID 27 (S): H 7.895 7.895 7.477 0.418 RESID 28 (R): N 116.779 116.779 120.656 -3.877 RESID 28 (R): HA 4.013 4.013 4.236 -0.223 RESID 28 (R): CA 59.427 59.427 58.380 1.047 RESID 28 (R): CB 30.996 30.996 30.024 0.972 RESID 28 (R): H 8.319 8.319 8.350 -0.031 RESID 29 (A): N 119.548 119.548 123.246 -3.698 RESID 29 (A): HA 3.746 3.746 4.140 -0.394 RESID 29 (A): CA 55.493 55.493 54.738 0.755 RESID 29 (A): CB 19.029 19.029 18.114 0.915 RESID 29 (A): H 8.902 8.902 7.972 0.930 RESID 30 (L): N 111.307 111.307 116.738 -5.431 RESID 30 (L): HA 4.424 4.424 4.264 0.160 RESID 30 (L): CA 56.208 56.208 56.566 -0.358 RESID 30 (L): CB 42.127 42.127 42.116 0.011 RESID 30 (L): H 7.700 7.700 7.510 0.190 RESID 31 (M): N 115.468 115.468 117.415 -1.947 RESID 31 (M): HA 4.825 4.825 4.448 0.377 RESID 31 (M): CA 55.300 55.300 57.033 -1.733 RESID 31 (M): CB 33.251 33.251 35.447 -2.196 RESID 31 (M): H 8.460 8.460 8.228 0.232 RESID 32 (N): N 119.569 119.569 117.013 2.556 RESID 32 (N): HA 5.169 5.169 5.092 0.077 RESID 32 (N): CA 51.669 51.669 52.318 -0.649 RESID 32 (N): CB 39.539 39.539 41.062 -1.523 RESID 32 (N): H 9.133 9.133 8.633 0.500 RESID 33 (P): CA 65.675 65.675 63.289 2.386 RESID 33 (P): CB 31.780 31.780 30.601 1.179 RESID 34 (D): N 117.175 117.175 120.540 -3.365 RESID 34 (D): HA 4.570 4.570 4.791 -0.221 RESID 34 (D): CA 56.236 56.236 53.712 2.524 RESID 34 (D): CB 40.220 40.220 42.442 -2.222 RESID 34 (D): H 8.434 8.434 8.264 0.170 RESID 35 (K): N 116.009 116.009 119.164 -3.155 RESID 35 (K): HA 4.442 4.442 4.420 0.022 RESID 35 (K): CA 55.712 55.712 56.435 -0.723 RESID 35 (K): CB 33.244 33.244 33.522 -0.278 RESID 35 (K): H 8.249 8.249 7.955 0.294 RESID 36 (V): N 117.508 117.508 119.202 -1.694 RESID 36 (V): HA 4.700 4.700 4.056 0.644 RESID 36 (V): CA 59.502 59.502 62.268 -2.766 RESID 36 (V): CB 34.664 34.664 31.891 2.773 RESID 36 (V): H 7.700 7.700 7.528 0.172 RESID 37 (S): N 122.108 122.108 121.753 0.355 RESID 37 (S): HA 4.569 4.569 4.351 0.217 RESID 37 (S): CA 58.772 58.772 58.337 0.435 RESID 37 (S): CB 64.477 64.477 64.279 0.198 RESID 37 (S): H 9.396 9.396 8.261 1.135 RESID 38 (Q): N 123.940 123.940 123.418 0.522 RESID 38 (Q): HA 3.928 3.928 3.958 -0.030 RESID 38 (Q): CA 60.110 60.110 59.936 0.174 RESID 38 (Q): CB 28.550 28.550 28.532 0.018 RESID 38 (Q): H 9.092 9.092 8.939 0.153 RESID 39 (A): N 120.401 120.401 121.217 -0.816 RESID 39 (A): HA 4.212 4.212 4.147 0.065 RESID 39 (A): CA 55.390 55.390 55.268 0.122 RESID 39 (A): CB 18.265 18.265 17.622 0.643 RESID 39 (A): H 8.751 8.751 8.511 0.240 RESID 40 (T): N 118.611 118.611 115.845 2.766 RESID 40 (T): HA 3.852 3.852 3.911 -0.059 RESID 40 (T): CA 66.035 66.035 66.445 -0.410 RESID 40 (T): CB 67.088 67.088 68.342 -1.254 RESID 40 (T): H 7.734 7.734 8.082 -0.348 RESID 41 (R): N 123.857 123.857 121.903 1.954 RESID 41 (R): HA 3.710 3.710 3.933 -0.223 RESID 41 (R): CA 61.076 61.076 59.853 1.223 RESID 41 (R): CB 30.000 30.000 30.129 -0.129 RESID 41 (R): H 9.001 9.001 8.795 0.206 RESID 42 (N): N 116.571 116.571 117.178 -0.607 RESID 42 (N): HA 4.543 4.543 4.504 0.039 RESID 42 (N): CA 56.507 56.507 55.728 0.779 RESID 42 (N): CB 38.438 38.438 38.283 0.155 RESID 42 (N): H 8.246 8.246 8.053 0.193 RESID 43 (R): N 120.250 120.250 120.411 -0.161 RESID 43 (R): HA 4.163 4.163 3.948 0.215 RESID 43 (R): CA 59.990 59.990 59.658 0.332 RESID 43 (R): CB 31.013 31.013 30.289 0.724 RESID 43 (R): H 7.768 7.768 7.496 0.272 RESID 44 (V): N 120.650 120.650 119.741 0.909 RESID 44 (V): HA 3.383 3.383 3.561 -0.178 RESID 44 (V): CA 67.364 67.364 67.046 0.318 RESID 44 (V): CB 31.349 31.349 31.377 -0.028 RESID 44 (V): H 8.491 8.491 8.519 -0.028 RESID 45 (E): N 120.047 120.047 119.759 0.288 RESID 45 (E): HA 3.877 3.877 3.954 -0.077 RESID 45 (E): CA 60.673 60.673 59.811 0.862 RESID 45 (E): CB 29.574 29.574 29.373 0.201 RESID 45 (E): H 8.735 8.735 8.059 0.676 RESID 46 (K): N 118.694 118.694 119.102 -0.408 RESID 46 (K): HA 4.065 4.065 4.108 -0.043 RESID 46 (K): CA 59.819 59.819 58.984 0.835 RESID 46 (K): CB 32.777 32.777 32.651 0.126 RESID 46 (K): H 7.872 7.872 7.531 0.341 RESID 47 (A): N 121.621 121.621 121.257 0.364 RESID 47 (A): HA 4.253 4.253 4.146 0.107 RESID 47 (A): CA 54.980 54.980 54.756 0.224 RESID 47 (A): CB 19.965 19.965 18.107 1.858 RESID 47 (A): H 7.783 7.783 8.513 -0.730 RESID 48 (A): N 119.361 119.361 120.983 -1.622 RESID 48 (A): HA 4.116 4.116 4.033 0.083 RESID 48 (A): CA 55.622 55.622 55.129 0.493 RESID 48 (A): CB 17.474 17.474 18.256 -0.782 RESID 48 (A): H 9.076 9.076 8.436 0.640 RESID 49 (R): N 118.174 118.174 118.146 0.028 RESID 49 (R): HA 4.324 4.324 4.033 0.291 RESID 49 (R): CA 59.181 59.181 58.921 0.260 RESID 49 (R): CB 30.215 30.215 30.245 -0.030 RESID 49 (R): H 7.892 7.892 7.621 0.271 RESID 50 (E): N 120.244 120.244 118.818 1.426 RESID 50 (E): HA 4.106 4.106 4.053 0.053 RESID 50 (E): CA 59.750 59.750 58.811 0.939 RESID 50 (E): CB 30.001 30.001 29.539 0.462 RESID 50 (E): H 8.139 8.139 7.831 0.308 RESID 51 (V): N 110.036 110.036 117.338 -7.302 RESID 51 (V): HA 4.458 4.458 3.963 0.495 RESID 51 (V): CA 61.387 61.387 64.004 -2.617 RESID 51 (V): CB 32.065 32.065 31.869 0.196 RESID 51 (V): H 8.009 8.009 7.749 0.260 RESID 52 (G): N 109.506 109.506 107.902 1.604 RESID 52 (G): CA 46.210 46.210 45.990 0.220 RESID 52 (G): H 7.667 7.667 7.162 0.505 RESID 53 (Y): N 121.583 121.583 119.456 2.127 RESID 53 (Y): HA 4.188 4.188 4.268 -0.080 RESID 53 (Y): CA 59.662 59.662 59.988 -0.326 RESID 53 (Y): CB 40.254 40.254 39.452 0.802 RESID 53 (Y): H 8.407 8.407 7.379 1.028 RESID 54 (L): N 127.249 127.249 128.183 -0.934 RESID 54 (L): HA 4.679 4.679 4.672 0.007 RESID 54 (L): CA 51.477 51.477 52.205 -0.728 RESID 54 (L): CB 43.457 43.457 43.679 -0.222 RESID 54 (L): H 7.384 7.384 7.426 -0.042 N HA C CA CB H RESID 11 (T): -0.999 0.414 ----- -0.465 1.282 1.125 RESID 12 (M): -1.797 1.041 ----- 2.183 0.045 1.637 RESID 13 (K): 0.978 0.124 ----- -0.453 -0.173 0.151 RESID 14 (D): -0.691 0.046 ----- 0.811 1.055 0.121 RESID 15 (V): -1.182 -0.285 ----- -0.436 -0.362 -1.000 RESID 16 (A): 0.825 -0.431 ----- 0.388 0.214 0.955 RESID 17 (L): -1.844 0.302 ----- -0.066 0.323 0.461 RESID 18 (K): -0.212 0.191 ----- -1.169 -0.400 -0.562 RESID 19 (A): -0.503 -0.143 ----- 0.149 0.247 0.191 RESID 20 (K): 0.116 0.053 ----- -0.000 -1.680 0.479 RESID 21 (V): -8.731 1.099 ----- -6.174 3.233 -0.340 RESID 22 (S): 4.630 0.365 ----- 0.587 2.588 0.921 RESID 23 (T): -5.843 -0.363 ----- -0.662 -1.415 0.472 RESID 24 (A): 0.033 -0.186 ----- 0.219 1.885 0.406 RESID 25 (T): 2.680 0.150 ----- -0.373 -1.580 -0.485 RESID 26 (V): 1.738 -0.254 ----- 1.990 0.291 -0.351 RESID 27 (S): -2.116 -0.138 ----- -0.187 0.567 0.418 RESID 28 (R): -3.877 -0.223 ----- 1.047 0.972 -0.031 RESID 29 (A): -3.698 -0.394 ----- 0.755 0.915 0.930 RESID 30 (L): -5.431 0.160 ----- -0.358 0.011 0.190 RESID 31 (M): -1.947 0.377 ----- -1.733 -2.196 0.232 RESID 32 (N): 2.556 0.077 ----- -0.649 -1.523 0.500 RESID 33 (P): ----- ----- ----- 2.386 1.179 ----- RESID 34 (D): -3.365 -0.221 ----- 2.524 -2.222 0.170 RESID 35 (K): -3.155 0.022 ----- -0.723 -0.278 0.294 RESID 36 (V): -1.694 0.644 ----- -2.766 2.773 0.172 RESID 37 (S): 0.355 0.217 ----- 0.435 0.198 1.135 RESID 38 (Q): 0.522 -0.030 ----- 0.174 0.018 0.153 RESID 39 (A): -0.816 0.065 ----- 0.122 0.643 0.240 RESID 40 (T): 2.766 -0.059 ----- -0.410 -1.254 -0.348 RESID 41 (R): 1.954 -0.223 ----- 1.223 -0.129 0.206 RESID 42 (N): -0.607 0.039 ----- 0.779 0.155 0.193 RESID 43 (R): -0.161 0.215 ----- 0.332 0.724 0.272 RESID 44 (V): 0.909 -0.178 ----- 0.318 -0.028 -0.028 RESID 45 (E): 0.288 -0.077 ----- 0.862 0.201 0.676 RESID 46 (K): -0.408 -0.043 ----- 0.835 0.126 0.341 RESID 47 (A): 0.364 0.107 ----- 0.224 1.858 -0.730 RESID 48 (A): -1.622 0.083 ----- 0.493 -0.782 0.640 RESID 49 (R): 0.028 0.291 ----- 0.260 -0.030 0.271 RESID 50 (E): 1.426 0.053 ----- 0.939 0.462 0.308 RESID 51 (V): -7.302 0.495 ----- -2.617 0.196 0.260 RESID 52 (G): 1.604 ----- ----- 0.220 ----- 0.505 RESID 53 (Y): 2.127 -0.080 ----- -0.326 0.802 1.028 RESID 54 (L): -0.934 0.007 ----- -0.728 -0.222 -0.042 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 44 Average Difference: 0.763 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 45 Average Difference: -0.089 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 45 Average Difference: -0.015 +/- 1.427 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 44 Average Difference: -0.201 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 44 Average Difference: -0.274 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 123.782 -0.665 RESID 10 (A): HA 4.703 4.703 4.504 0.199 RESID 10 (A): CA 52.182 52.182 51.344 0.838 RESID 10 (A): CB 20.212 20.212 20.044 0.168 RESID 10 (A): H 8.252 8.252 8.285 -0.033 RESID 11 (T): N 111.991 111.991 109.428 2.563 RESID 11 (T): HA 4.986 4.986 4.642 0.344 RESID 11 (T): CA 60.193 60.193 60.895 -0.702 RESID 11 (T): CB 72.529 72.529 71.993 0.536 RESID 11 (T): H 9.167 9.167 7.981 1.186 RESID 12 (M): N 120.487 120.487 123.089 -2.602 RESID 12 (M): HA 4.987 4.987 3.839 1.148 RESID 12 (M): CA 61.553 61.553 60.394 1.159 RESID 12 (M): CB 31.412 31.412 32.068 -0.656 RESID 12 (M): H 9.975 9.975 8.511 1.464 RESID 13 (K): N 120.522 120.522 116.690 3.832 RESID 13 (K): HA 4.014 4.014 3.888 0.126 RESID 13 (K): CA 59.503 59.503 59.927 -0.424 RESID 13 (K): CB 31.759 31.759 31.568 0.191 RESID 13 (K): H 8.249 8.249 8.066 0.183 RESID 14 (D): N 119.048 119.048 120.478 -1.430 RESID 14 (D): HA 4.436 4.436 4.414 0.022 RESID 14 (D): CA 57.917 57.917 56.905 1.012 RESID 14 (D): CB 41.312 41.312 40.486 0.826 RESID 14 (D): H 7.468 7.468 7.488 -0.020 RESID 15 (V): N 119.215 119.215 120.394 -1.179 RESID 15 (V): HA 3.283 3.283 3.612 -0.329 RESID 15 (V): CA 66.190 66.190 66.396 -0.206 RESID 15 (V): CB 31.196 31.196 31.171 0.025 RESID 15 (V): H 7.348 7.348 8.484 -1.136 RESID 16 (A): N 123.519 123.519 122.596 0.923 RESID 16 (A): HA 3.522 3.522 3.937 -0.415 RESID 16 (A): CA 55.722 55.722 55.652 0.070 RESID 16 (A): CB 18.193 18.193 17.954 0.239 RESID 16 (A): H 8.613 8.613 7.601 1.012 RESID 17 (L): N 116.821 116.821 118.616 -1.795 RESID 17 (L): HA 4.229 4.229 3.977 0.252 RESID 17 (L): CA 57.623 57.623 57.428 0.195 RESID 17 (L): CB 42.225 42.225 41.661 0.564 RESID 17 (L): H 7.983 7.983 7.538 0.445 RESID 18 (K): N 118.736 118.736 120.991 -2.255 RESID 18 (K): HA 4.231 4.231 4.038 0.193 RESID 18 (K): CA 57.752 57.752 58.919 -1.167 RESID 18 (K): CB 32.371 32.371 32.693 -0.322 RESID 18 (K): H 7.283 7.283 7.758 -0.475 RESID 19 (A): N 119.015 119.015 118.495 0.520 RESID 19 (A): HA 4.252 4.252 4.520 -0.268 RESID 19 (A): CA 52.361 52.361 50.841 1.520 RESID 19 (A): CB 19.463 19.463 18.934 0.529 RESID 19 (A): H 8.487 8.487 7.972 0.515 RESID 20 (K): N 116.342 116.342 117.364 -1.022 RESID 20 (K): HA 4.016 4.016 3.928 0.088 RESID 20 (K): CA 57.243 57.243 57.401 -0.159 RESID 20 (K): CB 28.916 28.916 30.753 -1.837 RESID 20 (K): H 8.082 8.082 7.470 0.612 RESID 21 (V): N 110.142 110.142 118.704 -8.562 RESID 21 (V): HA 4.958 4.958 3.815 1.143 RESID 21 (V): CA 58.658 58.658 65.241 -6.583 RESID 21 (V): CB 35.556 35.556 32.586 2.970 RESID 21 (V): H 7.883 7.883 8.209 -0.326 RESID 22 (S): N 113.906 113.906 109.582 4.324 RESID 22 (S): HA 4.811 4.811 4.427 0.384 RESID 22 (S): CA 58.231 58.231 57.648 0.584 RESID 22 (S): CB 66.789 66.789 64.512 2.277 RESID 22 (S): H 8.595 8.595 7.674 0.921 RESID 23 (T): N 115.676 115.676 117.064 -1.388 RESID 23 (T): HA 3.606 3.606 4.237 -0.631 RESID 23 (T): CA 66.320 66.320 64.710 1.610 RESID 23 (T): CB 67.336 67.336 68.769 -1.433 RESID 23 (T): H 9.089 9.089 8.505 0.584 RESID 24 (A): N 123.102 123.102 124.455 -1.353 RESID 24 (A): HA 4.014 4.014 4.257 -0.243 RESID 24 (A): CA 55.265 55.265 54.759 0.506 RESID 24 (A): CB 20.094 20.094 18.790 1.304 RESID 24 (A): H 8.129 8.129 7.786 0.343 RESID 25 (T): N 116.321 116.321 114.730 1.591 RESID 25 (T): HA 4.039 4.039 3.926 0.113 RESID 25 (T): CA 65.349 65.349 66.125 -0.776 RESID 25 (T): CB 67.245 67.245 68.372 -1.127 RESID 25 (T): H 7.390 7.390 7.955 -0.565 RESID 26 (V): N 122.760 122.760 120.158 2.602 RESID 26 (V): HA 3.509 3.509 3.714 -0.205 RESID 26 (V): CA 67.336 67.336 65.721 1.615 RESID 26 (V): CB 31.198 31.198 31.561 -0.363 RESID 26 (V): H 7.614 7.614 7.702 -0.088 RESID 27 (S): N 112.158 112.158 113.797 -1.639 RESID 27 (S): HA 4.065 4.065 4.283 -0.218 RESID 27 (S): CA 61.349 61.349 60.945 0.404 RESID 27 (S): CB 63.624 63.624 63.002 0.622 RESID 27 (S): H 7.895 7.895 7.448 0.447 RESID 28 (R): N 116.779 116.779 121.021 -4.242 RESID 28 (R): HA 4.013 4.013 4.285 -0.272 RESID 28 (R): CA 59.427 59.427 56.872 2.555 RESID 28 (R): CB 30.996 30.996 29.753 1.244 RESID 28 (R): H 8.319 8.319 8.176 0.143 RESID 29 (A): N 119.548 119.548 123.132 -3.584 RESID 29 (A): HA 3.746 3.746 4.144 -0.398 RESID 29 (A): CA 55.493 55.493 54.946 0.548 RESID 29 (A): CB 19.029 19.029 18.255 0.774 RESID 29 (A): H 8.902 8.902 8.056 0.846 RESID 30 (L): N 111.307 111.307 115.060 -3.753 RESID 30 (L): HA 4.424 4.424 4.357 0.067 RESID 30 (L): CA 56.208 56.208 56.108 0.100 RESID 30 (L): CB 42.127 42.127 41.920 0.207 RESID 30 (L): H 7.700 7.700 7.573 0.127 RESID 31 (M): N 115.468 115.468 118.082 -2.614 RESID 31 (M): HA 4.825 4.825 4.411 0.414 RESID 31 (M): CA 55.300 55.300 57.341 -2.041 RESID 31 (M): CB 33.251 33.251 35.158 -1.907 RESID 31 (M): H 8.460 8.460 8.048 0.412 RESID 32 (N): N 119.569 119.569 116.305 3.264 RESID 32 (N): HA 5.169 5.169 5.133 0.036 RESID 32 (N): CA 51.669 51.669 52.016 -0.347 RESID 32 (N): CB 39.539 39.539 40.550 -1.012 RESID 32 (N): H 9.133 9.133 8.403 0.730 RESID 33 (P): CA 65.675 65.675 62.850 2.825 RESID 33 (P): CB 31.780 31.780 30.732 1.048 RESID 34 (D): N 117.175 117.175 119.885 -2.710 RESID 34 (D): HA 4.570 4.570 4.829 -0.259 RESID 34 (D): CA 56.236 56.236 53.488 2.748 RESID 34 (D): CB 40.220 40.220 41.745 -1.525 RESID 34 (D): H 8.434 8.434 8.291 0.143 RESID 35 (K): N 116.009 116.009 119.630 -3.621 RESID 35 (K): HA 4.442 4.442 4.467 -0.025 RESID 35 (K): CA 55.712 55.712 55.665 0.047 RESID 35 (K): CB 33.244 33.244 33.777 -0.533 RESID 35 (K): H 8.249 8.249 8.215 0.034 RESID 36 (V): N 117.508 117.508 120.170 -2.662 RESID 36 (V): HA 4.700 4.700 4.191 0.509 RESID 36 (V): CA 59.502 59.502 61.028 -1.526 RESID 36 (V): CB 34.664 34.664 31.951 2.713 RESID 36 (V): H 7.700 7.700 7.609 0.091 RESID 37 (S): N 122.108 122.108 122.895 -0.787 RESID 37 (S): HA 4.569 4.569 4.325 0.244 RESID 37 (S): CA 58.772 58.772 58.550 0.222 RESID 37 (S): CB 64.477 64.477 64.428 0.049 RESID 37 (S): H 9.396 9.396 8.616 0.780 RESID 38 (Q): N 123.940 123.940 123.241 0.699 RESID 38 (Q): HA 3.928 3.928 3.940 -0.012 RESID 38 (Q): CA 60.110 60.110 59.854 0.256 RESID 38 (Q): CB 28.550 28.550 28.329 0.221 RESID 38 (Q): H 9.092 9.092 8.889 0.203 RESID 39 (A): N 120.401 120.401 120.173 0.228 RESID 39 (A): HA 4.212 4.212 4.187 0.025 RESID 39 (A): CA 55.390 55.390 55.574 -0.184 RESID 39 (A): CB 18.265 18.265 17.591 0.674 RESID 39 (A): H 8.751 8.751 8.419 0.332 RESID 40 (T): N 118.611 118.611 114.925 3.686 RESID 40 (T): HA 3.852 3.852 4.044 -0.192 RESID 40 (T): CA 66.035 66.035 65.727 0.308 RESID 40 (T): CB 67.088 67.088 68.209 -1.121 RESID 40 (T): H 7.734 7.734 7.973 -0.239 RESID 41 (R): N 123.857 123.857 122.113 1.744 RESID 41 (R): HA 3.710 3.710 4.007 -0.297 RESID 41 (R): CA 61.076 61.076 58.855 2.220 RESID 41 (R): CB 30.000 30.000 29.618 0.382 RESID 41 (R): H 9.001 9.001 8.687 0.314 RESID 42 (N): N 116.571 116.571 118.433 -1.862 RESID 42 (N): HA 4.543 4.543 4.477 0.066 RESID 42 (N): CA 56.507 56.507 56.363 0.144 RESID 42 (N): CB 38.438 38.438 38.139 0.299 RESID 42 (N): H 8.246 8.246 7.872 0.374 RESID 43 (R): N 120.250 120.250 119.876 0.374 RESID 43 (R): HA 4.163 4.163 4.090 0.073 RESID 43 (R): CA 59.990 59.990 58.878 1.112 RESID 43 (R): CB 31.013 31.013 29.876 1.137 RESID 43 (R): H 7.768 7.768 7.871 -0.103 RESID 44 (V): N 120.650 120.650 117.623 3.027 RESID 44 (V): HA 3.383 3.383 3.731 -0.348 RESID 44 (V): CA 67.364 67.364 66.234 1.130 RESID 44 (V): CB 31.349 31.349 30.671 0.678 RESID 44 (V): H 8.491 8.491 7.752 0.739 RESID 45 (E): N 120.047 120.047 120.807 -0.760 RESID 45 (E): HA 3.877 3.877 3.958 -0.081 RESID 45 (E): CA 60.673 60.673 59.632 1.042 RESID 45 (E): CB 29.574 29.574 29.280 0.293 RESID 45 (E): H 8.735 8.735 7.892 0.843 RESID 46 (K): N 118.694 118.694 118.900 -0.206 RESID 46 (K): HA 4.065 4.065 4.132 -0.067 RESID 46 (K): CA 59.819 59.819 58.993 0.826 RESID 46 (K): CB 32.777 32.777 32.660 0.117 RESID 46 (K): H 7.872 7.872 7.919 -0.047 RESID 47 (A): N 121.621 121.621 120.533 1.088 RESID 47 (A): HA 4.253 4.253 4.433 -0.180 RESID 47 (A): CA 54.980 54.980 54.310 0.670 RESID 47 (A): CB 19.965 19.965 18.331 1.634 RESID 47 (A): H 7.783 7.783 8.525 -0.742 RESID 48 (A): N 119.361 119.361 121.834 -2.473 RESID 48 (A): HA 4.116 4.116 4.110 0.006 RESID 48 (A): CA 55.622 55.622 54.986 0.637 RESID 48 (A): CB 17.474 17.474 18.310 -0.836 RESID 48 (A): H 9.076 9.076 8.438 0.638 RESID 49 (R): N 118.174 118.174 117.112 1.062 RESID 49 (R): HA 4.324 4.324 4.012 0.312 RESID 49 (R): CA 59.181 59.181 58.955 0.226 RESID 49 (R): CB 30.215 30.215 30.422 -0.207 RESID 49 (R): H 7.892 7.892 7.582 0.310 RESID 50 (E): N 120.244 120.244 117.667 2.577 RESID 50 (E): HA 4.106 4.106 4.098 0.008 RESID 50 (E): CA 59.750 59.750 58.581 1.169 RESID 50 (E): CB 30.001 30.001 29.780 0.221 RESID 50 (E): H 8.139 8.139 7.680 0.459 RESID 51 (V): N 110.036 110.036 117.611 -7.575 RESID 51 (V): HA 4.458 4.458 3.991 0.467 RESID 51 (V): CA 61.387 61.387 62.411 -1.024 RESID 51 (V): CB 32.065 32.065 31.915 0.150 RESID 51 (V): H 8.009 8.009 7.550 0.459 RESID 52 (G): N 109.506 109.506 108.728 0.778 RESID 52 (G): CA 46.210 46.210 46.174 0.036 RESID 52 (G): H 7.667 7.667 7.363 0.304 RESID 53 (Y): N 121.583 121.583 120.830 0.753 RESID 53 (Y): HA 4.188 4.188 4.389 -0.201 RESID 53 (Y): CA 59.662 59.662 59.289 0.373 RESID 53 (Y): CB 40.254 40.254 39.549 0.705 RESID 53 (Y): H 8.407 8.407 7.526 0.881 RESID 54 (L): N 127.249 127.249 127.366 -0.117 RESID 54 (L): HA 4.679 4.679 4.671 0.008 RESID 54 (L): CA 51.477 51.477 52.385 -0.908 RESID 54 (L): CB 43.457 43.457 43.481 -0.024 RESID 54 (L): H 7.384 7.384 7.630 -0.246 N HA C CA CB H RESID 11 (T): 2.563 0.344 ----- -0.702 0.536 1.186 RESID 12 (M): -2.602 1.148 ----- 1.159 -0.656 1.464 RESID 13 (K): 3.832 0.126 ----- -0.424 0.191 0.183 RESID 14 (D): -1.430 0.022 ----- 1.012 0.826 -0.020 RESID 15 (V): -1.179 -0.329 ----- -0.206 0.025 -1.136 RESID 16 (A): 0.923 -0.415 ----- 0.070 0.239 1.012 RESID 17 (L): -1.795 0.252 ----- 0.195 0.564 0.445 RESID 18 (K): -2.255 0.193 ----- -1.167 -0.322 -0.475 RESID 19 (A): 0.520 -0.268 ----- 1.520 0.529 0.515 RESID 20 (K): -1.022 0.088 ----- -0.159 -1.837 0.612 RESID 21 (V): -8.562 1.143 ----- -6.583 2.970 -0.326 RESID 22 (S): 4.324 0.384 ----- 0.584 2.277 0.921 RESID 23 (T): -1.388 -0.631 ----- 1.610 -1.433 0.584 RESID 24 (A): -1.353 -0.243 ----- 0.506 1.304 0.343 RESID 25 (T): 1.591 0.113 ----- -0.776 -1.127 -0.565 RESID 26 (V): 2.602 -0.205 ----- 1.615 -0.363 -0.088 RESID 27 (S): -1.639 -0.218 ----- 0.404 0.622 0.447 RESID 28 (R): -4.242 -0.272 ----- 2.555 1.244 0.143 RESID 29 (A): -3.584 -0.398 ----- 0.548 0.774 0.846 RESID 30 (L): -3.753 0.067 ----- 0.100 0.207 0.127 RESID 31 (M): -2.614 0.414 ----- -2.041 -1.907 0.412 RESID 32 (N): 3.264 0.036 ----- -0.347 -1.012 0.730 RESID 33 (P): ----- ----- ----- 2.825 1.048 ----- RESID 34 (D): -2.710 -0.259 ----- 2.748 -1.525 0.143 RESID 35 (K): -3.621 -0.025 ----- 0.047 -0.533 0.034 RESID 36 (V): -2.662 0.509 ----- -1.526 2.713 0.091 RESID 37 (S): -0.787 0.244 ----- 0.222 0.049 0.780 RESID 38 (Q): 0.699 -0.012 ----- 0.256 0.221 0.203 RESID 39 (A): 0.228 0.025 ----- -0.184 0.674 0.332 RESID 40 (T): 3.686 -0.192 ----- 0.308 -1.121 -0.239 RESID 41 (R): 1.744 -0.297 ----- 2.220 0.382 0.314 RESID 42 (N): -1.862 0.066 ----- 0.144 0.299 0.374 RESID 43 (R): 0.374 0.073 ----- 1.112 1.137 -0.103 RESID 44 (V): 3.027 -0.348 ----- 1.130 0.678 0.739 RESID 45 (E): -0.760 -0.081 ----- 1.042 0.293 0.843 RESID 46 (K): -0.206 -0.067 ----- 0.826 0.117 -0.047 RESID 47 (A): 1.088 -0.180 ----- 0.670 1.634 -0.742 RESID 48 (A): -2.473 0.006 ----- 0.637 -0.836 0.638 RESID 49 (R): 1.062 0.312 ----- 0.226 -0.207 0.310 RESID 50 (E): 2.577 0.008 ----- 1.169 0.221 0.459 RESID 51 (V): -7.575 0.467 ----- -1.024 0.150 0.459 RESID 52 (G): 0.778 ----- ----- 0.036 ----- 0.304 RESID 53 (Y): 0.753 -0.201 ----- 0.373 0.705 0.881 RESID 54 (L): -0.117 0.008 ----- -0.908 -0.024 -0.246 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 44 Average Difference: 0.573 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 45 Average Difference: -0.057 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 45 Average Difference: -0.281 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 44 Average Difference: -0.225 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 44 Average Difference: -0.292 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 123.184 -0.067 RESID 10 (A): HA 4.703 4.703 4.577 0.126 RESID 10 (A): CA 52.182 52.182 51.478 0.704 RESID 10 (A): CB 20.212 20.212 19.303 0.909 RESID 10 (A): H 8.252 8.252 8.408 -0.156 RESID 11 (T): N 111.991 111.991 119.818 -7.827 RESID 11 (T): HA 4.986 4.986 4.022 0.964 RESID 11 (T): CA 60.193 60.193 62.327 -2.134 RESID 11 (T): CB 72.529 72.529 69.943 2.586 RESID 11 (T): H 9.167 9.167 8.465 0.702 RESID 12 (M): N 120.487 120.487 124.293 -3.806 RESID 12 (M): HA 4.987 4.987 4.092 0.895 RESID 12 (M): CA 61.553 61.553 59.338 2.215 RESID 12 (M): CB 31.412 31.412 32.243 -0.831 RESID 12 (M): H 9.975 9.975 8.857 1.118 RESID 13 (K): N 120.522 120.522 119.131 1.391 RESID 13 (K): HA 4.014 4.014 3.939 0.075 RESID 13 (K): CA 59.503 59.503 59.843 -0.340 RESID 13 (K): CB 31.759 31.759 31.926 -0.167 RESID 13 (K): H 8.249 8.249 8.305 -0.056 RESID 14 (D): N 119.048 119.048 119.932 -0.884 RESID 14 (D): HA 4.436 4.436 4.401 0.035 RESID 14 (D): CA 57.917 57.917 56.849 1.068 RESID 14 (D): CB 41.312 41.312 40.456 0.856 RESID 14 (D): H 7.468 7.468 7.992 -0.524 RESID 15 (V): N 119.215 119.215 120.165 -0.950 RESID 15 (V): HA 3.283 3.283 3.565 -0.282 RESID 15 (V): CA 66.190 66.190 66.400 -0.210 RESID 15 (V): CB 31.196 31.196 31.601 -0.405 RESID 15 (V): H 7.348 7.348 7.698 -0.350 RESID 16 (A): N 123.519 123.519 121.977 1.542 RESID 16 (A): HA 3.522 3.522 3.965 -0.443 RESID 16 (A): CA 55.722 55.722 55.414 0.308 RESID 16 (A): CB 18.193 18.193 18.281 -0.088 RESID 16 (A): H 8.613 8.613 7.579 1.034 RESID 17 (L): N 116.821 116.821 119.024 -2.203 RESID 17 (L): HA 4.229 4.229 4.027 0.202 RESID 17 (L): CA 57.623 57.623 57.638 -0.015 RESID 17 (L): CB 42.225 42.225 42.047 0.178 RESID 17 (L): H 7.983 7.983 7.358 0.625 RESID 18 (K): N 118.736 118.736 118.837 -0.101 RESID 18 (K): HA 4.231 4.231 4.083 0.148 RESID 18 (K): CA 57.752 57.752 58.313 -0.561 RESID 18 (K): CB 32.371 32.371 33.048 -0.677 RESID 18 (K): H 7.283 7.283 7.694 -0.411 RESID 19 (A): N 119.015 119.015 119.064 -0.049 RESID 19 (A): HA 4.252 4.252 4.403 -0.151 RESID 19 (A): CA 52.361 52.361 51.419 0.942 RESID 19 (A): CB 19.463 19.463 19.218 0.245 RESID 19 (A): H 8.487 8.487 8.291 0.196 RESID 20 (K): N 116.342 116.342 117.355 -1.013 RESID 20 (K): HA 4.016 4.016 4.014 0.002 RESID 20 (K): CA 57.243 57.243 57.249 -0.006 RESID 20 (K): CB 28.916 28.916 30.379 -1.463 RESID 20 (K): H 8.082 8.082 7.590 0.492 RESID 21 (V): N 110.142 110.142 119.394 -9.252 RESID 21 (V): HA 4.958 4.958 3.937 1.021 RESID 21 (V): CA 58.658 58.658 64.325 -5.667 RESID 21 (V): CB 35.556 35.556 31.822 3.735 RESID 21 (V): H 7.883 7.883 7.958 -0.075 RESID 22 (S): N 113.906 113.906 110.532 3.374 RESID 22 (S): HA 4.811 4.811 4.545 0.266 RESID 22 (S): CA 58.231 58.231 57.879 0.352 RESID 22 (S): CB 66.789 66.789 64.226 2.563 RESID 22 (S): H 8.595 8.595 7.781 0.814 RESID 23 (T): N 115.676 115.676 116.743 -1.067 RESID 23 (T): HA 3.606 3.606 4.192 -0.586 RESID 23 (T): CA 66.320 66.320 64.865 1.455 RESID 23 (T): CB 67.336 67.336 69.014 -1.678 RESID 23 (T): H 9.089 9.089 8.250 0.839 RESID 24 (A): N 123.102 123.102 123.783 -0.681 RESID 24 (A): HA 4.014 4.014 4.324 -0.310 RESID 24 (A): CA 55.265 55.265 54.827 0.438 RESID 24 (A): CB 20.094 20.094 18.610 1.484 RESID 24 (A): H 8.129 8.129 7.930 0.199 RESID 25 (T): N 116.321 116.321 112.248 4.073 RESID 25 (T): HA 4.039 4.039 3.901 0.138 RESID 25 (T): CA 65.349 65.349 64.885 0.464 RESID 25 (T): CB 67.245 67.245 68.236 -0.990 RESID 25 (T): H 7.390 7.390 7.366 0.024 RESID 26 (V): N 122.760 122.760 120.892 1.868 RESID 26 (V): HA 3.509 3.509 3.743 -0.234 RESID 26 (V): CA 67.336 67.336 65.269 2.067 RESID 26 (V): CB 31.198 31.198 31.433 -0.235 RESID 26 (V): H 7.614 7.614 7.963 -0.349 RESID 27 (S): N 112.158 112.158 113.351 -1.193 RESID 27 (S): HA 4.065 4.065 4.307 -0.242 RESID 27 (S): CA 61.349 61.349 60.887 0.462 RESID 27 (S): CB 63.624 63.624 63.243 0.381 RESID 27 (S): H 7.895 7.895 7.495 0.400 RESID 28 (R): N 116.779 116.779 121.055 -4.276 RESID 28 (R): HA 4.013 4.013 4.307 -0.294 RESID 28 (R): CA 59.427 59.427 56.109 3.317 RESID 28 (R): CB 30.996 30.996 29.430 1.566 RESID 28 (R): H 8.319 8.319 8.257 0.062 RESID 29 (A): N 119.548 119.548 123.010 -3.462 RESID 29 (A): HA 3.746 3.746 4.156 -0.410 RESID 29 (A): CA 55.493 55.493 54.718 0.775 RESID 29 (A): CB 19.029 19.029 18.171 0.858 RESID 29 (A): H 8.902 8.902 8.436 0.466 RESID 30 (L): N 111.307 111.307 117.657 -6.350 RESID 30 (L): HA 4.424 4.424 4.349 0.075 RESID 30 (L): CA 56.208 56.208 56.653 -0.445 RESID 30 (L): CB 42.127 42.127 42.211 -0.084 RESID 30 (L): H 7.700 7.700 7.714 -0.014 RESID 31 (M): N 115.468 115.468 117.651 -2.183 RESID 31 (M): HA 4.825 4.825 4.431 0.394 RESID 31 (M): CA 55.300 55.300 56.980 -1.680 RESID 31 (M): CB 33.251 33.251 35.450 -2.199 RESID 31 (M): H 8.460 8.460 8.147 0.313 RESID 32 (N): N 119.569 119.569 116.727 2.842 RESID 32 (N): HA 5.169 5.169 5.119 0.050 RESID 32 (N): CA 51.669 51.669 52.563 -0.894 RESID 32 (N): CB 39.539 39.539 40.951 -1.412 RESID 32 (N): H 9.133 9.133 8.663 0.470 RESID 33 (P): CA 65.675 65.675 63.148 2.527 RESID 33 (P): CB 31.780 31.780 30.755 1.025 RESID 34 (D): N 117.175 117.175 121.308 -4.133 RESID 34 (D): HA 4.570 4.570 4.802 -0.232 RESID 34 (D): CA 56.236 56.236 53.813 2.423 RESID 34 (D): CB 40.220 40.220 42.371 -2.151 RESID 34 (D): H 8.434 8.434 8.245 0.189 RESID 35 (K): N 116.009 116.009 119.294 -3.285 RESID 35 (K): HA 4.442 4.442 4.490 -0.048 RESID 35 (K): CA 55.712 55.712 55.718 -0.005 RESID 35 (K): CB 33.244 33.244 33.505 -0.261 RESID 35 (K): H 8.249 8.249 8.402 -0.153 RESID 36 (V): N 117.508 117.508 122.215 -4.707 RESID 36 (V): HA 4.700 4.700 4.050 0.650 RESID 36 (V): CA 59.502 59.502 61.838 -2.336 RESID 36 (V): CB 34.664 34.664 32.108 2.556 RESID 36 (V): H 7.700 7.700 7.726 -0.026 RESID 37 (S): N 122.108 122.108 123.257 -1.149 RESID 37 (S): HA 4.569 4.569 4.301 0.268 RESID 37 (S): CA 58.772 58.772 59.270 -0.498 RESID 37 (S): CB 64.477 64.477 64.135 0.342 RESID 37 (S): H 9.396 9.396 8.843 0.553 RESID 38 (Q): N 123.940 123.940 124.256 -0.316 RESID 38 (Q): HA 3.928 3.928 3.881 0.047 RESID 38 (Q): CA 60.110 60.110 60.044 0.066 RESID 38 (Q): CB 28.550 28.550 28.636 -0.086 RESID 38 (Q): H 9.092 9.092 8.880 0.212 RESID 39 (A): N 120.401 120.401 120.739 -0.338 RESID 39 (A): HA 4.212 4.212 4.175 0.037 RESID 39 (A): CA 55.390 55.390 55.350 0.040 RESID 39 (A): CB 18.265 18.265 17.586 0.679 RESID 39 (A): H 8.751 8.751 8.474 0.277 RESID 40 (T): N 118.611 118.611 114.874 3.737 RESID 40 (T): HA 3.852 3.852 4.025 -0.173 RESID 40 (T): CA 66.035 66.035 65.830 0.205 RESID 40 (T): CB 67.088 67.088 68.024 -0.936 RESID 40 (T): H 7.734 7.734 8.150 -0.416 RESID 41 (R): N 123.857 123.857 122.358 1.499 RESID 41 (R): HA 3.710 3.710 4.036 -0.326 RESID 41 (R): CA 61.076 61.076 59.828 1.248 RESID 41 (R): CB 30.000 30.000 30.131 -0.131 RESID 41 (R): H 9.001 9.001 8.576 0.425 RESID 42 (N): N 116.571 116.571 117.618 -1.047 RESID 42 (N): HA 4.543 4.543 4.547 -0.004 RESID 42 (N): CA 56.507 56.507 55.538 0.969 RESID 42 (N): CB 38.438 38.438 38.260 0.179 RESID 42 (N): H 8.246 8.246 7.938 0.308 RESID 43 (R): N 120.250 120.250 119.980 0.270 RESID 43 (R): HA 4.163 4.163 4.066 0.098 RESID 43 (R): CA 59.990 59.990 59.415 0.575 RESID 43 (R): CB 31.013 31.013 30.291 0.722 RESID 43 (R): H 7.768 7.768 7.690 0.078 RESID 44 (V): N 120.650 120.650 120.075 0.575 RESID 44 (V): HA 3.383 3.383 3.640 -0.257 RESID 44 (V): CA 67.364 67.364 66.545 0.819 RESID 44 (V): CB 31.349 31.349 31.244 0.106 RESID 44 (V): H 8.491 8.491 8.030 0.461 RESID 45 (E): N 120.047 120.047 120.007 0.040 RESID 45 (E): HA 3.877 3.877 3.911 -0.034 RESID 45 (E): CA 60.673 60.673 59.922 0.751 RESID 45 (E): CB 29.574 29.574 29.426 0.148 RESID 45 (E): H 8.735 8.735 7.875 0.860 RESID 46 (K): N 118.694 118.694 118.509 0.185 RESID 46 (K): HA 4.065 4.065 4.097 -0.032 RESID 46 (K): CA 59.819 59.819 58.893 0.926 RESID 46 (K): CB 32.777 32.777 32.477 0.300 RESID 46 (K): H 7.872 7.872 7.556 0.316 RESID 47 (A): N 121.621 121.621 121.351 0.270 RESID 47 (A): HA 4.253 4.253 4.169 0.084 RESID 47 (A): CA 54.980 54.980 54.600 0.380 RESID 47 (A): CB 19.965 19.965 17.969 1.996 RESID 47 (A): H 7.783 7.783 8.252 -0.469 RESID 48 (A): N 119.361 119.361 121.466 -2.105 RESID 48 (A): HA 4.116 4.116 4.142 -0.026 RESID 48 (A): CA 55.622 55.622 54.601 1.021 RESID 48 (A): CB 17.474 17.474 18.484 -1.010 RESID 48 (A): H 9.076 9.076 7.967 1.109 RESID 49 (R): N 118.174 118.174 119.178 -1.004 RESID 49 (R): HA 4.324 4.324 4.073 0.251 RESID 49 (R): CA 59.181 59.181 59.182 -0.001 RESID 49 (R): CB 30.215 30.215 30.044 0.171 RESID 49 (R): H 7.892 7.892 7.703 0.189 RESID 50 (E): N 120.244 120.244 119.061 1.183 RESID 50 (E): HA 4.106 4.106 4.122 -0.016 RESID 50 (E): CA 59.750 59.750 59.059 0.692 RESID 50 (E): CB 30.001 30.001 29.488 0.513 RESID 50 (E): H 8.139 8.139 7.924 0.215 RESID 51 (V): N 110.036 110.036 111.988 -1.952 RESID 51 (V): HA 4.458 4.458 4.313 0.145 RESID 51 (V): CA 61.387 61.387 61.401 -0.014 RESID 51 (V): CB 32.065 32.065 31.130 0.935 RESID 51 (V): H 8.009 8.009 7.528 0.481 RESID 52 (G): N 109.506 109.506 109.745 -0.239 RESID 52 (G): CA 46.210 46.210 46.533 -0.323 RESID 52 (G): H 7.667 7.667 7.633 0.034 RESID 53 (Y): N 121.583 121.583 119.489 2.094 RESID 53 (Y): HA 4.188 4.188 4.721 -0.533 RESID 53 (Y): CA 59.662 59.662 56.945 2.717 RESID 53 (Y): CB 40.254 40.254 41.102 -0.848 RESID 53 (Y): H 8.407 8.407 7.646 0.761 RESID 54 (L): N 127.249 127.249 129.183 -1.934 RESID 54 (L): HA 4.679 4.679 4.556 0.123 RESID 54 (L): CA 51.477 51.477 52.592 -1.115 RESID 54 (L): CB 43.457 43.457 41.800 1.657 RESID 54 (L): H 7.384 7.384 7.940 -0.556 N HA C CA CB H RESID 11 (T): -7.827 0.964 ----- -2.134 2.586 0.702 RESID 12 (M): -3.806 0.895 ----- 2.215 -0.831 1.118 RESID 13 (K): 1.391 0.075 ----- -0.340 -0.167 -0.056 RESID 14 (D): -0.884 0.035 ----- 1.068 0.856 -0.524 RESID 15 (V): -0.950 -0.282 ----- -0.210 -0.405 -0.350 RESID 16 (A): 1.542 -0.443 ----- 0.308 -0.088 1.034 RESID 17 (L): -2.203 0.202 ----- -0.015 0.178 0.625 RESID 18 (K): -0.101 0.148 ----- -0.561 -0.677 -0.411 RESID 19 (A): -0.049 -0.151 ----- 0.942 0.245 0.196 RESID 20 (K): -1.013 0.002 ----- -0.006 -1.463 0.492 RESID 21 (V): -9.252 1.021 ----- -5.667 3.735 -0.075 RESID 22 (S): 3.374 0.266 ----- 0.352 2.563 0.814 RESID 23 (T): -1.067 -0.586 ----- 1.455 -1.678 0.839 RESID 24 (A): -0.681 -0.310 ----- 0.438 1.484 0.199 RESID 25 (T): 4.073 0.138 ----- 0.464 -0.990 0.024 RESID 26 (V): 1.868 -0.234 ----- 2.067 -0.235 -0.349 RESID 27 (S): -1.193 -0.242 ----- 0.462 0.381 0.400 RESID 28 (R): -4.276 -0.294 ----- 3.317 1.566 0.062 RESID 29 (A): -3.462 -0.410 ----- 0.775 0.858 0.466 RESID 30 (L): -6.350 0.075 ----- -0.445 -0.084 -0.014 RESID 31 (M): -2.183 0.394 ----- -1.680 -2.199 0.313 RESID 32 (N): 2.842 0.050 ----- -0.894 -1.412 0.470 RESID 33 (P): ----- ----- ----- 2.527 1.025 ----- RESID 34 (D): -4.133 -0.232 ----- 2.423 -2.151 0.189 RESID 35 (K): -3.285 -0.048 ----- -0.005 -0.261 -0.153 RESID 36 (V): -4.707 0.650 ----- -2.336 2.556 -0.026 RESID 37 (S): -1.149 0.268 ----- -0.498 0.342 0.553 RESID 38 (Q): -0.316 0.047 ----- 0.066 -0.086 0.212 RESID 39 (A): -0.338 0.037 ----- 0.040 0.679 0.277 RESID 40 (T): 3.737 -0.173 ----- 0.205 -0.936 -0.416 RESID 41 (R): 1.499 -0.326 ----- 1.248 -0.131 0.425 RESID 42 (N): -1.047 -0.004 ----- 0.969 0.179 0.308 RESID 43 (R): 0.270 0.098 ----- 0.575 0.722 0.078 RESID 44 (V): 0.575 -0.257 ----- 0.819 0.106 0.461 RESID 45 (E): 0.040 -0.034 ----- 0.751 0.148 0.860 RESID 46 (K): 0.185 -0.032 ----- 0.926 0.300 0.316 RESID 47 (A): 0.270 0.084 ----- 0.380 1.996 -0.469 RESID 48 (A): -2.105 -0.026 ----- 1.021 -1.010 1.109 RESID 49 (R): -1.004 0.251 ----- -0.001 0.171 0.189 RESID 50 (E): 1.183 -0.016 ----- 0.692 0.513 0.215 RESID 51 (V): -1.952 0.145 ----- -0.014 0.935 0.481 RESID 52 (G): -0.239 ----- ----- -0.323 ----- 0.034 RESID 53 (Y): 2.094 -0.533 ----- 2.717 -0.848 0.761 RESID 54 (L): -1.934 0.123 ----- -1.115 1.657 -0.556 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 44 Average Difference: 0.969 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 45 Average Difference: -0.050 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 45 Average Difference: -0.304 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 44 Average Difference: -0.251 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 44 Average Difference: -0.242 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 124.218 -1.101 RESID 10 (A): HA 4.703 4.703 4.631 0.072 RESID 10 (A): CA 52.182 52.182 51.472 0.709 RESID 10 (A): CB 20.212 20.212 19.849 0.363 RESID 10 (A): H 8.252 8.252 8.332 -0.080 RESID 11 (T): N 111.991 111.991 110.200 1.791 RESID 11 (T): HA 4.986 4.986 4.580 0.406 RESID 11 (T): CA 60.193 60.193 60.874 -0.681 RESID 11 (T): CB 72.529 72.529 71.598 0.931 RESID 11 (T): H 9.167 9.167 7.998 1.169 RESID 12 (M): N 120.487 120.487 121.633 -1.146 RESID 12 (M): HA 4.987 4.987 3.927 1.060 RESID 12 (M): CA 61.553 61.553 59.193 2.361 RESID 12 (M): CB 31.412 31.412 31.586 -0.174 RESID 12 (M): H 9.975 9.975 8.578 1.397 RESID 13 (K): N 120.522 120.522 118.709 1.813 RESID 13 (K): HA 4.014 4.014 3.953 0.061 RESID 13 (K): CA 59.503 59.503 59.824 -0.321 RESID 13 (K): CB 31.759 31.759 31.738 0.021 RESID 13 (K): H 8.249 8.249 8.090 0.159 RESID 14 (D): N 119.048 119.048 119.939 -0.891 RESID 14 (D): HA 4.436 4.436 4.412 0.024 RESID 14 (D): CA 57.917 57.917 56.722 1.195 RESID 14 (D): CB 41.312 41.312 40.569 0.743 RESID 14 (D): H 7.468 7.468 7.554 -0.086 RESID 15 (V): N 119.215 119.215 119.674 -0.459 RESID 15 (V): HA 3.283 3.283 3.627 -0.344 RESID 15 (V): CA 66.190 66.190 66.369 -0.179 RESID 15 (V): CB 31.196 31.196 31.180 0.016 RESID 15 (V): H 7.348 7.348 8.414 -1.066 RESID 16 (A): N 123.519 123.519 122.610 0.909 RESID 16 (A): HA 3.522 3.522 3.969 -0.447 RESID 16 (A): CA 55.722 55.722 55.195 0.527 RESID 16 (A): CB 18.193 18.193 18.033 0.160 RESID 16 (A): H 8.613 8.613 7.529 1.084 RESID 17 (L): N 116.821 116.821 118.324 -1.503 RESID 17 (L): HA 4.229 4.229 4.002 0.227 RESID 17 (L): CA 57.623 57.623 58.118 -0.495 RESID 17 (L): CB 42.225 42.225 41.860 0.365 RESID 17 (L): H 7.983 7.983 7.538 0.445 RESID 18 (K): N 118.736 118.736 120.264 -1.528 RESID 18 (K): HA 4.231 4.231 4.036 0.195 RESID 18 (K): CA 57.752 57.752 58.629 -0.877 RESID 18 (K): CB 32.371 32.371 32.398 -0.027 RESID 18 (K): H 7.283 7.283 7.553 -0.270 RESID 19 (A): N 119.015 119.015 118.688 0.327 RESID 19 (A): HA 4.252 4.252 4.440 -0.188 RESID 19 (A): CA 52.361 52.361 51.118 1.243 RESID 19 (A): CB 19.463 19.463 18.825 0.638 RESID 19 (A): H 8.487 8.487 7.645 0.842 RESID 20 (K): N 116.342 116.342 116.419 -0.077 RESID 20 (K): HA 4.016 4.016 3.913 0.103 RESID 20 (K): CA 57.243 57.243 57.623 -0.380 RESID 20 (K): CB 28.916 28.916 30.468 -1.552 RESID 20 (K): H 8.082 8.082 7.578 0.504 RESID 21 (V): N 110.142 110.142 117.156 -7.014 RESID 21 (V): HA 4.958 4.958 3.825 1.133 RESID 21 (V): CA 58.658 58.658 65.123 -6.465 RESID 21 (V): CB 35.556 35.556 32.997 2.559 RESID 21 (V): H 7.883 7.883 7.634 0.249 RESID 22 (S): N 113.906 113.906 108.469 5.437 RESID 22 (S): HA 4.811 4.811 4.435 0.376 RESID 22 (S): CA 58.231 58.231 57.596 0.635 RESID 22 (S): CB 66.789 66.789 64.920 1.869 RESID 22 (S): H 8.595 8.595 7.744 0.851 RESID 23 (T): N 115.676 115.676 116.661 -0.985 RESID 23 (T): HA 3.606 3.606 4.207 -0.601 RESID 23 (T): CA 66.320 66.320 64.652 1.668 RESID 23 (T): CB 67.336 67.336 68.837 -1.501 RESID 23 (T): H 9.089 9.089 8.648 0.441 RESID 24 (A): N 123.102 123.102 123.218 -0.116 RESID 24 (A): HA 4.014 4.014 4.310 -0.296 RESID 24 (A): CA 55.265 55.265 55.236 0.028 RESID 24 (A): CB 20.094 20.094 18.058 2.036 RESID 24 (A): H 8.129 8.129 8.110 0.019 RESID 25 (T): N 116.321 116.321 113.530 2.791 RESID 25 (T): HA 4.039 4.039 3.973 0.066 RESID 25 (T): CA 65.349 65.349 65.928 -0.579 RESID 25 (T): CB 67.245 67.245 68.147 -0.902 RESID 25 (T): H 7.390 7.390 7.920 -0.530 RESID 26 (V): N 122.760 122.760 120.539 2.221 RESID 26 (V): HA 3.509 3.509 3.784 -0.275 RESID 26 (V): CA 67.336 67.336 65.255 2.081 RESID 26 (V): CB 31.198 31.198 30.831 0.367 RESID 26 (V): H 7.614 7.614 7.645 -0.031 RESID 27 (S): N 112.158 112.158 113.354 -1.196 RESID 27 (S): HA 4.065 4.065 4.273 -0.208 RESID 27 (S): CA 61.349 61.349 60.738 0.611 RESID 27 (S): CB 63.624 63.624 63.012 0.612 RESID 27 (S): H 7.895 7.895 7.417 0.478 RESID 28 (R): N 116.779 116.779 121.824 -5.045 RESID 28 (R): HA 4.013 4.013 4.342 -0.329 RESID 28 (R): CA 59.427 59.427 57.492 1.935 RESID 28 (R): CB 30.996 30.996 29.701 1.295 RESID 28 (R): H 8.319 8.319 8.325 -0.006 RESID 29 (A): N 119.548 119.548 122.502 -2.954 RESID 29 (A): HA 3.746 3.746 4.218 -0.472 RESID 29 (A): CA 55.493 55.493 54.354 1.139 RESID 29 (A): CB 19.029 19.029 18.108 0.920 RESID 29 (A): H 8.902 8.902 8.125 0.777 RESID 30 (L): N 111.307 111.307 117.987 -6.680 RESID 30 (L): HA 4.424 4.424 4.272 0.152 RESID 30 (L): CA 56.208 56.208 56.578 -0.370 RESID 30 (L): CB 42.127 42.127 42.307 -0.180 RESID 30 (L): H 7.700 7.700 7.468 0.232 RESID 31 (M): N 115.468 115.468 115.720 -0.252 RESID 31 (M): HA 4.825 4.825 4.625 0.200 RESID 31 (M): CA 55.300 55.300 56.285 -0.985 RESID 31 (M): CB 33.251 33.251 35.569 -2.318 RESID 31 (M): H 8.460 8.460 7.700 0.760 RESID 32 (N): N 119.569 119.569 117.651 1.918 RESID 32 (N): HA 5.169 5.169 5.077 0.092 RESID 32 (N): CA 51.669 51.669 51.287 0.382 RESID 32 (N): CB 39.539 39.539 38.561 0.978 RESID 32 (N): H 9.133 9.133 8.810 0.323 RESID 33 (P): CA 65.675 65.675 62.645 3.030 RESID 33 (P): CB 31.780 31.780 30.335 1.444 RESID 34 (D): N 117.175 117.175 116.279 0.896 RESID 34 (D): HA 4.570 4.570 4.724 -0.154 RESID 34 (D): CA 56.236 56.236 53.170 3.066 RESID 34 (D): CB 40.220 40.220 40.817 -0.597 RESID 34 (D): H 8.434 8.434 8.226 0.208 RESID 35 (K): N 116.009 116.009 119.910 -3.901 RESID 35 (K): HA 4.442 4.442 4.360 0.082 RESID 35 (K): CA 55.712 55.712 56.291 -0.579 RESID 35 (K): CB 33.244 33.244 33.291 -0.047 RESID 35 (K): H 8.249 8.249 8.018 0.231 RESID 36 (V): N 117.508 117.508 117.394 0.114 RESID 36 (V): HA 4.700 4.700 4.108 0.592 RESID 36 (V): CA 59.502 59.502 61.841 -2.339 RESID 36 (V): CB 34.664 34.664 31.997 2.667 RESID 36 (V): H 7.700 7.700 7.485 0.215 RESID 37 (S): N 122.108 122.108 122.314 -0.206 RESID 37 (S): HA 4.569 4.569 4.428 0.141 RESID 37 (S): CA 58.772 58.772 57.871 0.901 RESID 37 (S): CB 64.477 64.477 64.341 0.136 RESID 37 (S): H 9.396 9.396 8.354 1.042 RESID 38 (Q): N 123.940 123.940 122.522 1.418 RESID 38 (Q): HA 3.928 3.928 3.961 -0.033 RESID 38 (Q): CA 60.110 60.110 59.924 0.186 RESID 38 (Q): CB 28.550 28.550 28.357 0.193 RESID 38 (Q): H 9.092 9.092 8.880 0.212 RESID 39 (A): N 120.401 120.401 120.630 -0.229 RESID 39 (A): HA 4.212 4.212 4.124 0.088 RESID 39 (A): CA 55.390 55.390 55.651 -0.261 RESID 39 (A): CB 18.265 18.265 17.783 0.482 RESID 39 (A): H 8.751 8.751 8.425 0.326 RESID 40 (T): N 118.611 118.611 115.376 3.235 RESID 40 (T): HA 3.852 3.852 3.978 -0.126 RESID 40 (T): CA 66.035 66.035 66.390 -0.355 RESID 40 (T): CB 67.088 67.088 68.403 -1.315 RESID 40 (T): H 7.734 7.734 8.045 -0.311 RESID 41 (R): N 123.857 123.857 121.698 2.159 RESID 41 (R): HA 3.710 3.710 3.923 -0.213 RESID 41 (R): CA 61.076 61.076 60.305 0.771 RESID 41 (R): CB 30.000 30.000 30.228 -0.228 RESID 41 (R): H 9.001 9.001 8.679 0.322 RESID 42 (N): N 116.571 116.571 118.241 -1.670 RESID 42 (N): HA 4.543 4.543 4.421 0.122 RESID 42 (N): CA 56.507 56.507 56.210 0.297 RESID 42 (N): CB 38.438 38.438 38.347 0.091 RESID 42 (N): H 8.246 8.246 7.916 0.330 RESID 43 (R): N 120.250 120.250 121.069 -0.819 RESID 43 (R): HA 4.163 4.163 4.050 0.113 RESID 43 (R): CA 59.990 59.990 59.459 0.531 RESID 43 (R): CB 31.013 31.013 30.313 0.700 RESID 43 (R): H 7.768 7.768 7.919 -0.151 RESID 44 (V): N 120.650 120.650 119.511 1.139 RESID 44 (V): HA 3.383 3.383 3.636 -0.253 RESID 44 (V): CA 67.364 67.364 66.582 0.782 RESID 44 (V): CB 31.349 31.349 31.288 0.061 RESID 44 (V): H 8.491 8.491 8.171 0.320 RESID 45 (E): N 120.047 120.047 119.703 0.344 RESID 45 (E): HA 3.877 3.877 3.965 -0.088 RESID 45 (E): CA 60.673 60.673 59.505 1.168 RESID 45 (E): CB 29.574 29.574 29.347 0.227 RESID 45 (E): H 8.735 8.735 8.053 0.682 RESID 46 (K): N 118.694 118.694 118.985 -0.291 RESID 46 (K): HA 4.065 4.065 4.074 -0.009 RESID 46 (K): CA 59.819 59.819 59.044 0.775 RESID 46 (K): CB 32.777 32.777 32.467 0.310 RESID 46 (K): H 7.872 7.872 7.694 0.178 RESID 47 (A): N 121.621 121.621 121.420 0.201 RESID 47 (A): HA 4.253 4.253 4.137 0.116 RESID 47 (A): CA 54.980 54.980 54.660 0.320 RESID 47 (A): CB 19.965 19.965 18.113 1.852 RESID 47 (A): H 7.783 7.783 8.274 -0.491 RESID 48 (A): N 119.361 119.361 120.972 -1.611 RESID 48 (A): HA 4.116 4.116 4.136 -0.020 RESID 48 (A): CA 55.622 55.622 54.835 0.787 RESID 48 (A): CB 17.474 17.474 18.360 -0.886 RESID 48 (A): H 9.076 9.076 7.820 1.256 RESID 49 (R): N 118.174 118.174 117.935 0.239 RESID 49 (R): HA 4.324 4.324 4.075 0.249 RESID 49 (R): CA 59.181 59.181 58.576 0.605 RESID 49 (R): CB 30.215 30.215 30.526 -0.311 RESID 49 (R): H 7.892 7.892 7.694 0.198 RESID 50 (E): N 120.244 120.244 117.080 3.164 RESID 50 (E): HA 4.106 4.106 4.107 -0.001 RESID 50 (E): CA 59.750 59.750 58.550 1.200 RESID 50 (E): CB 30.001 30.001 29.890 0.111 RESID 50 (E): H 8.139 8.139 8.150 -0.011 RESID 51 (V): N 110.036 110.036 117.583 -7.547 RESID 51 (V): HA 4.458 4.458 3.936 0.522 RESID 51 (V): CA 61.387 61.387 62.759 -1.372 RESID 51 (V): CB 32.065 32.065 32.415 -0.350 RESID 51 (V): H 8.009 8.009 7.620 0.389 RESID 52 (G): N 109.506 109.506 108.245 1.261 RESID 52 (G): CA 46.210 46.210 46.087 0.123 RESID 52 (G): H 7.667 7.667 7.361 0.306 RESID 53 (Y): N 121.583 121.583 120.296 1.287 RESID 53 (Y): HA 4.188 4.188 4.470 -0.282 RESID 53 (Y): CA 59.662 59.662 58.882 0.780 RESID 53 (Y): CB 40.254 40.254 39.685 0.569 RESID 53 (Y): H 8.407 8.407 7.532 0.875 RESID 54 (L): N 127.249 127.249 127.050 0.199 RESID 54 (L): HA 4.679 4.679 4.645 0.034 RESID 54 (L): CA 51.477 51.477 52.356 -0.879 RESID 54 (L): CB 43.457 43.457 43.267 0.189 RESID 54 (L): H 7.384 7.384 7.674 -0.290 N HA C CA CB H RESID 11 (T): 1.791 0.406 ----- -0.681 0.931 1.169 RESID 12 (M): -1.146 1.060 ----- 2.361 -0.174 1.397 RESID 13 (K): 1.813 0.061 ----- -0.321 0.021 0.159 RESID 14 (D): -0.891 0.024 ----- 1.195 0.743 -0.086 RESID 15 (V): -0.459 -0.344 ----- -0.179 0.016 -1.066 RESID 16 (A): 0.909 -0.447 ----- 0.527 0.160 1.084 RESID 17 (L): -1.503 0.227 ----- -0.495 0.365 0.445 RESID 18 (K): -1.528 0.195 ----- -0.877 -0.027 -0.270 RESID 19 (A): 0.327 -0.188 ----- 1.243 0.638 0.842 RESID 20 (K): -0.077 0.103 ----- -0.380 -1.552 0.504 RESID 21 (V): -7.014 1.133 ----- -6.465 2.559 0.249 RESID 22 (S): 5.437 0.376 ----- 0.635 1.869 0.851 RESID 23 (T): -0.985 -0.601 ----- 1.668 -1.501 0.441 RESID 24 (A): -0.116 -0.296 ----- 0.028 2.036 0.019 RESID 25 (T): 2.791 0.066 ----- -0.579 -0.902 -0.530 RESID 26 (V): 2.221 -0.275 ----- 2.081 0.367 -0.031 RESID 27 (S): -1.196 -0.208 ----- 0.611 0.612 0.478 RESID 28 (R): -5.045 -0.329 ----- 1.935 1.295 -0.006 RESID 29 (A): -2.954 -0.472 ----- 1.139 0.920 0.777 RESID 30 (L): -6.680 0.152 ----- -0.370 -0.180 0.232 RESID 31 (M): -0.252 0.200 ----- -0.985 -2.318 0.760 RESID 32 (N): 1.918 0.092 ----- 0.382 0.978 0.323 RESID 33 (P): ----- ----- ----- 3.030 1.444 ----- RESID 34 (D): 0.896 -0.154 ----- 3.066 -0.597 0.208 RESID 35 (K): -3.901 0.082 ----- -0.579 -0.047 0.231 RESID 36 (V): 0.114 0.592 ----- -2.339 2.667 0.215 RESID 37 (S): -0.206 0.141 ----- 0.901 0.136 1.042 RESID 38 (Q): 1.418 -0.033 ----- 0.186 0.193 0.212 RESID 39 (A): -0.229 0.088 ----- -0.261 0.482 0.326 RESID 40 (T): 3.235 -0.126 ----- -0.355 -1.315 -0.311 RESID 41 (R): 2.159 -0.213 ----- 0.771 -0.228 0.322 RESID 42 (N): -1.670 0.122 ----- 0.297 0.091 0.330 RESID 43 (R): -0.819 0.113 ----- 0.531 0.700 -0.151 RESID 44 (V): 1.139 -0.253 ----- 0.782 0.061 0.320 RESID 45 (E): 0.344 -0.088 ----- 1.168 0.227 0.682 RESID 46 (K): -0.291 -0.009 ----- 0.775 0.310 0.178 RESID 47 (A): 0.201 0.116 ----- 0.320 1.852 -0.491 RESID 48 (A): -1.611 -0.020 ----- 0.787 -0.886 1.256 RESID 49 (R): 0.239 0.249 ----- 0.605 -0.311 0.198 RESID 50 (E): 3.164 -0.001 ----- 1.200 0.111 -0.011 RESID 51 (V): -7.547 0.522 ----- -1.372 -0.350 0.389 RESID 52 (G): 1.261 ----- ----- 0.123 ----- 0.306 RESID 53 (Y): 1.287 -0.282 ----- 0.780 0.569 0.875 RESID 54 (L): 0.199 0.034 ----- -0.879 0.189 -0.290 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 44 Average Difference: 0.326 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 45 Average Difference: -0.062 +/- 0.351 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: 1.507 ppm Count: 45 Average Difference: -0.283 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 44 Average Difference: -0.284 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 44 Average Difference: -0.307 +/- 0.502 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 123.704 -0.587 RESID 10 (A): HA 4.703 4.703 4.584 0.119 RESID 10 (A): CA 52.182 52.182 51.417 0.765 RESID 10 (A): CB 20.212 20.212 20.044 0.168 RESID 10 (A): H 8.252 8.252 8.290 -0.038 RESID 11 (T): N 111.991 111.991 114.559 -2.568 RESID 11 (T): HA 4.986 4.986 4.534 0.452 RESID 11 (T): CA 60.193 60.193 61.950 -1.757 RESID 11 (T): CB 72.529 72.529 71.748 0.781 RESID 11 (T): H 9.167 9.167 8.157 1.010 RESID 12 (M): N 120.487 120.487 123.985 -3.498 RESID 12 (M): HA 4.987 4.987 3.995 0.992 RESID 12 (M): CA 61.553 61.553 59.816 1.737 RESID 12 (M): CB 31.412 31.412 31.383 0.029 RESID 12 (M): H 9.975 9.975 8.724 1.251 RESID 13 (K): N 120.522 120.522 118.347 2.175 RESID 13 (K): HA 4.014 4.014 3.990 0.024 RESID 13 (K): CA 59.503 59.503 59.593 -0.090 RESID 13 (K): CB 31.759 31.759 31.095 0.664 RESID 13 (K): H 8.249 8.249 8.330 -0.081 RESID 14 (D): N 119.048 119.048 119.522 -0.474 RESID 14 (D): HA 4.436 4.436 4.487 -0.051 RESID 14 (D): CA 57.917 57.917 56.611 1.306 RESID 14 (D): CB 41.312 41.312 40.419 0.893 RESID 14 (D): H 7.468 7.468 7.944 -0.475 RESID 15 (V): N 119.215 119.215 120.209 -0.994 RESID 15 (V): HA 3.283 3.283 3.589 -0.306 RESID 15 (V): CA 66.190 66.190 65.981 0.209 RESID 15 (V): CB 31.196 31.196 31.699 -0.503 RESID 15 (V): H 7.348 7.348 8.432 -1.084 RESID 16 (A): N 123.519 123.519 122.484 1.035 RESID 16 (A): HA 3.522 3.522 3.970 -0.448 RESID 16 (A): CA 55.722 55.722 55.214 0.508 RESID 16 (A): CB 18.193 18.193 18.070 0.123 RESID 16 (A): H 8.613 8.613 7.678 0.935 RESID 17 (L): N 116.821 116.821 117.192 -0.371 RESID 17 (L): HA 4.229 4.229 3.929 0.300 RESID 17 (L): CA 57.623 57.623 57.336 0.287 RESID 17 (L): CB 42.225 42.225 41.574 0.651 RESID 17 (L): H 7.983 7.983 7.651 0.332 RESID 18 (K): N 118.736 118.736 119.695 -0.959 RESID 18 (K): HA 4.231 4.231 4.052 0.179 RESID 18 (K): CA 57.752 57.752 58.487 -0.735 RESID 18 (K): CB 32.371 32.371 32.447 -0.076 RESID 18 (K): H 7.283 7.283 7.752 -0.469 RESID 19 (A): N 119.015 119.015 119.068 -0.053 RESID 19 (A): HA 4.252 4.252 4.456 -0.204 RESID 19 (A): CA 52.361 52.361 51.340 1.021 RESID 19 (A): CB 19.463 19.463 19.268 0.195 RESID 19 (A): H 8.487 8.487 7.593 0.894 RESID 20 (K): N 116.342 116.342 117.070 -0.728 RESID 20 (K): HA 4.016 4.016 3.966 0.050 RESID 20 (K): CA 57.243 57.243 57.507 -0.264 RESID 20 (K): CB 28.916 28.916 30.607 -1.691 RESID 20 (K): H 8.082 8.082 7.584 0.498 RESID 21 (V): N 110.142 110.142 114.470 -4.328 RESID 21 (V): HA 4.958 4.958 3.945 1.013 RESID 21 (V): CA 58.658 58.658 64.474 -5.816 RESID 21 (V): CB 35.556 35.556 32.325 3.231 RESID 21 (V): H 7.883 7.883 7.468 0.415 RESID 22 (S): N 113.906 113.906 111.432 2.474 RESID 22 (S): HA 4.811 4.811 4.501 0.310 RESID 22 (S): CA 58.231 58.231 58.005 0.225 RESID 22 (S): CB 66.789 66.789 63.986 2.804 RESID 22 (S): H 8.595 8.595 7.690 0.905 RESID 23 (T): N 115.676 115.676 121.770 -6.094 RESID 23 (T): HA 3.606 3.606 4.061 -0.455 RESID 23 (T): CA 66.320 66.320 66.104 0.216 RESID 23 (T): CB 67.336 67.336 68.787 -1.451 RESID 23 (T): H 9.089 9.089 8.585 0.504 RESID 24 (A): N 123.102 123.102 123.198 -0.096 RESID 24 (A): HA 4.014 4.014 4.330 -0.316 RESID 24 (A): CA 55.265 55.265 54.563 0.702 RESID 24 (A): CB 20.094 20.094 18.512 1.582 RESID 24 (A): H 8.129 8.129 7.644 0.485 RESID 25 (T): N 116.321 116.321 114.117 2.204 RESID 25 (T): HA 4.039 4.039 3.901 0.138 RESID 25 (T): CA 65.349 65.349 65.756 -0.407 RESID 25 (T): CB 67.245 67.245 68.851 -1.606 RESID 25 (T): H 7.390 7.390 7.635 -0.245 RESID 26 (V): N 122.760 122.760 121.089 1.671 RESID 26 (V): HA 3.509 3.509 3.638 -0.129 RESID 26 (V): CA 67.336 67.336 65.588 1.748 RESID 26 (V): CB 31.198 31.198 31.883 -0.685 RESID 26 (V): H 7.614 7.614 7.784 -0.170 RESID 27 (S): N 112.158 112.158 115.074 -2.916 RESID 27 (S): HA 4.065 4.065 4.219 -0.154 RESID 27 (S): CA 61.349 61.349 61.335 0.014 RESID 27 (S): CB 63.624 63.624 63.074 0.550 RESID 27 (S): H 7.895 7.895 7.585 0.310 RESID 28 (R): N 116.779 116.779 121.398 -4.619 RESID 28 (R): HA 4.013 4.013 4.266 -0.253 RESID 28 (R): CA 59.427 59.427 57.682 1.745 RESID 28 (R): CB 30.996 30.996 30.071 0.925 RESID 28 (R): H 8.319 8.319 8.170 0.149 RESID 29 (A): N 119.548 119.548 122.619 -3.071 RESID 29 (A): HA 3.746 3.746 4.174 -0.428 RESID 29 (A): CA 55.493 55.493 54.610 0.883 RESID 29 (A): CB 19.029 19.029 18.397 0.632 RESID 29 (A): H 8.902 8.902 8.499 0.403 RESID 30 (L): N 111.307 111.307 116.669 -5.362 RESID 30 (L): HA 4.424 4.424 4.299 0.125 RESID 30 (L): CA 56.208 56.208 56.271 -0.063 RESID 30 (L): CB 42.127 42.127 42.457 -0.330 RESID 30 (L): H 7.700 7.700 7.710 -0.010 RESID 31 (M): N 115.468 115.468 118.025 -2.557 RESID 31 (M): HA 4.825 4.825 4.424 0.401 RESID 31 (M): CA 55.300 55.300 57.222 -1.922 RESID 31 (M): CB 33.251 33.251 35.347 -2.096 RESID 31 (M): H 8.460 8.460 8.093 0.367 RESID 32 (N): N 119.569 119.569 116.920 2.649 RESID 32 (N): HA 5.169 5.169 5.098 0.071 RESID 32 (N): CA 51.669 51.669 52.171 -0.502 RESID 32 (N): CB 39.539 39.539 40.464 -0.925 RESID 32 (N): H 9.133 9.133 8.574 0.559 RESID 33 (P): CA 65.675 65.675 63.335 2.340 RESID 33 (P): CB 31.780 31.780 30.524 1.256 RESID 34 (D): N 117.175 117.175 119.369 -2.194 RESID 34 (D): HA 4.570 4.570 4.753 -0.183 RESID 34 (D): CA 56.236 56.236 54.533 1.703 RESID 34 (D): CB 40.220 40.220 41.795 -1.575 RESID 34 (D): H 8.434 8.434 8.255 0.179 RESID 35 (K): N 116.009 116.009 119.762 -3.753 RESID 35 (K): HA 4.442 4.442 4.461 -0.019 RESID 35 (K): CA 55.712 55.712 56.240 -0.528 RESID 35 (K): CB 33.244 33.244 33.397 -0.153 RESID 35 (K): H 8.249 8.249 8.168 0.081 RESID 36 (V): N 117.508 117.508 118.802 -1.294 RESID 36 (V): HA 4.700 4.700 4.175 0.525 RESID 36 (V): CA 59.502 59.502 61.907 -2.405 RESID 36 (V): CB 34.664 34.664 31.793 2.871 RESID 36 (V): H 7.700 7.700 7.572 0.128 RESID 37 (S): N 122.108 122.108 122.158 -0.050 RESID 37 (S): HA 4.569 4.569 4.351 0.218 RESID 37 (S): CA 58.772 58.772 58.014 0.758 RESID 37 (S): CB 64.477 64.477 64.175 0.302 RESID 37 (S): H 9.396 9.396 8.263 1.133 RESID 38 (Q): N 123.940 123.940 123.152 0.788 RESID 38 (Q): HA 3.928 3.928 3.914 0.014 RESID 38 (Q): CA 60.110 60.110 59.906 0.204 RESID 38 (Q): CB 28.550 28.550 28.405 0.145 RESID 38 (Q): H 9.092 9.092 8.886 0.206 RESID 39 (A): N 120.401 120.401 120.592 -0.191 RESID 39 (A): HA 4.212 4.212 4.142 0.070 RESID 39 (A): CA 55.390 55.390 55.511 -0.121 RESID 39 (A): CB 18.265 18.265 17.850 0.415 RESID 39 (A): H 8.751 8.751 8.404 0.347 RESID 40 (T): N 118.611 118.611 115.461 3.150 RESID 40 (T): HA 3.852 3.852 3.981 -0.129 RESID 40 (T): CA 66.035 66.035 66.525 -0.490 RESID 40 (T): CB 67.088 67.088 68.451 -1.363 RESID 40 (T): H 7.734 7.734 8.036 -0.302 RESID 41 (R): N 123.857 123.857 121.880 1.977 RESID 41 (R): HA 3.710 3.710 3.998 -0.288 RESID 41 (R): CA 61.076 61.076 59.829 1.247 RESID 41 (R): CB 30.000 30.000 30.246 -0.246 RESID 41 (R): H 9.001 9.001 8.671 0.330 RESID 42 (N): N 116.571 116.571 117.612 -1.041 RESID 42 (N): HA 4.543 4.543 4.516 0.027 RESID 42 (N): CA 56.507 56.507 56.025 0.482 RESID 42 (N): CB 38.438 38.438 38.382 0.056 RESID 42 (N): H 8.246 8.246 7.902 0.344 RESID 43 (R): N 120.250 120.250 120.102 0.148 RESID 43 (R): HA 4.163 4.163 4.046 0.117 RESID 43 (R): CA 59.990 59.990 59.455 0.535 RESID 43 (R): CB 31.013 31.013 30.288 0.725 RESID 43 (R): H 7.768 7.768 8.011 -0.243 RESID 44 (V): N 120.650 120.650 120.441 0.209 RESID 44 (V): HA 3.383 3.383 3.600 -0.217 RESID 44 (V): CA 67.364 67.364 66.358 1.006 RESID 44 (V): CB 31.349 31.349 31.245 0.104 RESID 44 (V): H 8.491 8.491 8.250 0.241 RESID 45 (E): N 120.047 120.047 119.240 0.807 RESID 45 (E): HA 3.877 3.877 3.976 -0.099 RESID 45 (E): CA 60.673 60.673 59.681 0.992 RESID 45 (E): CB 29.574 29.574 29.173 0.401 RESID 45 (E): H 8.735 8.735 8.025 0.710 RESID 46 (K): N 118.694 118.694 118.909 -0.215 RESID 46 (K): HA 4.065 4.065 4.137 -0.072 RESID 46 (K): CA 59.819 59.819 58.844 0.975 RESID 46 (K): CB 32.777 32.777 32.419 0.358 RESID 46 (K): H 7.872 7.872 7.769 0.103 RESID 47 (A): N 121.621 121.621 121.608 0.013 RESID 47 (A): HA 4.253 4.253 4.124 0.129 RESID 47 (A): CA 54.980 54.980 54.755 0.225 RESID 47 (A): CB 19.965 19.965 17.853 2.112 RESID 47 (A): H 7.783 7.783 8.208 -0.425 RESID 48 (A): N 119.361 119.361 120.963 -1.602 RESID 48 (A): HA 4.116 4.116 4.137 -0.021 RESID 48 (A): CA 55.622 55.622 54.877 0.746 RESID 48 (A): CB 17.474 17.474 18.315 -0.841 RESID 48 (A): H 9.076 9.076 7.768 1.308 RESID 49 (R): N 118.174 118.174 118.425 -0.251 RESID 49 (R): HA 4.324 4.324 4.110 0.214 RESID 49 (R): CA 59.181 59.181 58.728 0.453 RESID 49 (R): CB 30.215 30.215 30.285 -0.070 RESID 49 (R): H 7.892 7.892 7.592 0.300 RESID 50 (E): N 120.244 120.244 118.624 1.620 RESID 50 (E): HA 4.106 4.106 4.137 -0.031 RESID 50 (E): CA 59.750 59.750 58.795 0.954 RESID 50 (E): CB 30.001 30.001 29.717 0.284 RESID 50 (E): H 8.139 8.139 8.345 -0.206 RESID 51 (V): N 110.036 110.036 117.622 -7.586 RESID 51 (V): HA 4.458 4.458 3.987 0.471 RESID 51 (V): CA 61.387 61.387 62.597 -1.210 RESID 51 (V): CB 32.065 32.065 31.997 0.068 RESID 51 (V): H 8.009 8.009 7.601 0.408 RESID 52 (G): N 109.506 109.506 107.927 1.579 RESID 52 (G): CA 46.210 46.210 46.075 0.135 RESID 52 (G): H 7.667 7.667 7.246 0.421 RESID 53 (Y): N 121.583 121.583 121.277 0.306 RESID 53 (Y): HA 4.188 4.188 4.433 -0.245 RESID 53 (Y): CA 59.662 59.662 58.721 0.941 RESID 53 (Y): CB 40.254 40.254 39.185 1.069 RESID 53 (Y): H 8.407 8.407 7.546 0.861 RESID 54 (L): N 127.249 127.249 127.607 -0.358 RESID 54 (L): HA 4.679 4.679 4.530 0.149 RESID 54 (L): CA 51.477 51.477 52.443 -0.966 RESID 54 (L): CB 43.457 43.457 42.964 0.493 RESID 54 (L): H 7.384 7.384 8.005 -0.621 N HA C CA CB H RESID 11 (T): -2.568 0.452 ----- -1.757 0.781 1.010 RESID 12 (M): -3.498 0.992 ----- 1.737 0.029 1.251 RESID 13 (K): 2.175 0.024 ----- -0.090 0.664 -0.081 RESID 14 (D): -0.474 -0.051 ----- 1.306 0.893 -0.475 RESID 15 (V): -0.994 -0.306 ----- 0.209 -0.503 -1.084 RESID 16 (A): 1.035 -0.448 ----- 0.508 0.123 0.935 RESID 17 (L): -0.371 0.300 ----- 0.287 0.651 0.332 RESID 18 (K): -0.959 0.179 ----- -0.735 -0.076 -0.469 RESID 19 (A): -0.053 -0.204 ----- 1.021 0.195 0.894 RESID 20 (K): -0.728 0.050 ----- -0.264 -1.691 0.498 RESID 21 (V): -4.328 1.013 ----- -5.816 3.231 0.415 RESID 22 (S): 2.474 0.310 ----- 0.225 2.804 0.905 RESID 23 (T): -6.094 -0.455 ----- 0.216 -1.451 0.504 RESID 24 (A): -0.096 -0.316 ----- 0.702 1.582 0.485 RESID 25 (T): 2.204 0.138 ----- -0.407 -1.606 -0.245 RESID 26 (V): 1.671 -0.129 ----- 1.748 -0.685 -0.170 RESID 27 (S): -2.916 -0.154 ----- 0.014 0.550 0.310 RESID 28 (R): -4.619 -0.253 ----- 1.745 0.925 0.149 RESID 29 (A): -3.071 -0.428 ----- 0.883 0.632 0.403 RESID 30 (L): -5.362 0.125 ----- -0.063 -0.330 -0.010 RESID 31 (M): -2.557 0.401 ----- -1.922 -2.096 0.367 RESID 32 (N): 2.649 0.071 ----- -0.502 -0.925 0.559 RESID 33 (P): ----- ----- ----- 2.340 1.256 ----- RESID 34 (D): -2.194 -0.183 ----- 1.703 -1.575 0.179 RESID 35 (K): -3.753 -0.019 ----- -0.528 -0.153 0.081 RESID 36 (V): -1.294 0.525 ----- -2.405 2.871 0.128 RESID 37 (S): -0.050 0.218 ----- 0.758 0.302 1.133 RESID 38 (Q): 0.788 0.014 ----- 0.204 0.145 0.206 RESID 39 (A): -0.191 0.070 ----- -0.121 0.415 0.347 RESID 40 (T): 3.150 -0.129 ----- -0.490 -1.363 -0.302 RESID 41 (R): 1.977 -0.288 ----- 1.247 -0.246 0.330 RESID 42 (N): -1.041 0.027 ----- 0.482 0.056 0.344 RESID 43 (R): 0.148 0.117 ----- 0.535 0.725 -0.243 RESID 44 (V): 0.209 -0.217 ----- 1.006 0.104 0.241 RESID 45 (E): 0.807 -0.099 ----- 0.992 0.401 0.710 RESID 46 (K): -0.215 -0.072 ----- 0.975 0.358 0.103 RESID 47 (A): 0.013 0.129 ----- 0.225 2.112 -0.425 RESID 48 (A): -1.602 -0.021 ----- 0.746 -0.841 1.308 RESID 49 (R): -0.251 0.214 ----- 0.453 -0.070 0.300 RESID 50 (E): 1.620 -0.031 ----- 0.954 0.284 -0.206 RESID 51 (V): -7.586 0.471 ----- -1.210 0.068 0.408 RESID 52 (G): 1.579 ----- ----- 0.135 ----- 0.421 RESID 53 (Y): 0.306 -0.245 ----- 0.941 1.069 0.861 RESID 54 (L): -0.358 0.149 ----- -0.966 0.493 -0.621 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 44 Average Difference: 0.796 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 45 Average Difference: -0.064 +/- 0.326 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: 1.343 ppm Count: 45 Average Difference: -0.173 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 44 Average Difference: -0.234 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 44 Average Difference: -0.267 +/- 0.514 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 126.009 -2.892 RESID 10 (A): HA 4.703 4.703 4.590 0.113 RESID 10 (A): CA 52.182 52.182 51.509 0.673 RESID 10 (A): CB 20.212 20.212 20.442 -0.230 RESID 10 (A): H 8.252 8.252 8.308 -0.056 RESID 11 (T): N 111.991 111.991 110.557 1.434 RESID 11 (T): HA 4.986 4.986 4.740 0.246 RESID 11 (T): CA 60.193 60.193 60.240 -0.047 RESID 11 (T): CB 72.529 72.529 71.226 1.303 RESID 11 (T): H 9.167 9.167 7.926 1.241 RESID 12 (M): N 120.487 120.487 122.966 -2.479 RESID 12 (M): HA 4.987 4.987 3.864 1.123 RESID 12 (M): CA 61.553 61.553 60.070 1.483 RESID 12 (M): CB 31.412 31.412 32.057 -0.645 RESID 12 (M): H 9.975 9.975 8.521 1.454 RESID 13 (K): N 120.522 120.522 117.404 3.118 RESID 13 (K): HA 4.014 4.014 3.892 0.122 RESID 13 (K): CA 59.503 59.503 59.540 -0.037 RESID 13 (K): CB 31.759 31.759 32.055 -0.296 RESID 13 (K): H 8.249 8.249 8.238 0.011 RESID 14 (D): N 119.048 119.048 120.373 -1.325 RESID 14 (D): HA 4.436 4.436 4.423 0.013 RESID 14 (D): CA 57.917 57.917 56.989 0.929 RESID 14 (D): CB 41.312 41.312 40.528 0.784 RESID 14 (D): H 7.468 7.468 7.545 -0.077 RESID 15 (V): N 119.215 119.215 119.975 -0.760 RESID 15 (V): HA 3.283 3.283 3.640 -0.357 RESID 15 (V): CA 66.190 66.190 66.357 -0.167 RESID 15 (V): CB 31.196 31.196 31.135 0.061 RESID 15 (V): H 7.348 7.348 8.454 -1.106 RESID 16 (A): N 123.519 123.519 122.672 0.847 RESID 16 (A): HA 3.522 3.522 3.939 -0.417 RESID 16 (A): CA 55.722 55.722 55.361 0.361 RESID 16 (A): CB 18.193 18.193 18.017 0.176 RESID 16 (A): H 8.613 8.613 7.545 1.068 RESID 17 (L): N 116.821 116.821 118.441 -1.620 RESID 17 (L): HA 4.229 4.229 3.911 0.318 RESID 17 (L): CA 57.623 57.623 57.539 0.084 RESID 17 (L): CB 42.225 42.225 41.566 0.659 RESID 17 (L): H 7.983 7.983 7.643 0.340 RESID 18 (K): N 118.736 118.736 120.991 -2.255 RESID 18 (K): HA 4.231 4.231 4.009 0.222 RESID 18 (K): CA 57.752 57.752 59.017 -1.265 RESID 18 (K): CB 32.371 32.371 32.652 -0.281 RESID 18 (K): H 7.283 7.283 7.645 -0.362 RESID 19 (A): N 119.015 119.015 118.635 0.380 RESID 19 (A): HA 4.252 4.252 4.604 -0.352 RESID 19 (A): CA 52.361 52.361 51.046 1.315 RESID 19 (A): CB 19.463 19.463 19.290 0.173 RESID 19 (A): H 8.487 8.487 7.761 0.726 RESID 20 (K): N 116.342 116.342 116.283 0.059 RESID 20 (K): HA 4.016 4.016 3.907 0.109 RESID 20 (K): CA 57.243 57.243 57.424 -0.181 RESID 20 (K): CB 28.916 28.916 29.840 -0.924 RESID 20 (K): H 8.082 8.082 7.593 0.489 RESID 21 (V): N 110.142 110.142 117.782 -7.640 RESID 21 (V): HA 4.958 4.958 3.865 1.093 RESID 21 (V): CA 58.658 58.658 64.135 -5.476 RESID 21 (V): CB 35.556 35.556 32.852 2.704 RESID 21 (V): H 7.883 7.883 7.960 -0.077 RESID 22 (S): N 113.906 113.906 108.865 5.041 RESID 22 (S): HA 4.811 4.811 4.487 0.324 RESID 22 (S): CA 58.231 58.231 58.255 -0.024 RESID 22 (S): CB 66.789 66.789 65.164 1.625 RESID 22 (S): H 8.595 8.595 7.652 0.943 RESID 23 (T): N 115.676 115.676 121.238 -5.562 RESID 23 (T): HA 3.606 3.606 4.142 -0.536 RESID 23 (T): CA 66.320 66.320 66.016 0.303 RESID 23 (T): CB 67.336 67.336 68.761 -1.425 RESID 23 (T): H 9.089 9.089 8.574 0.515 RESID 24 (A): N 123.102 123.102 123.466 -0.364 RESID 24 (A): HA 4.014 4.014 4.307 -0.293 RESID 24 (A): CA 55.265 55.265 54.928 0.337 RESID 24 (A): CB 20.094 20.094 18.237 1.857 RESID 24 (A): H 8.129 8.129 7.603 0.526 RESID 25 (T): N 116.321 116.321 115.088 1.233 RESID 25 (T): HA 4.039 4.039 3.920 0.119 RESID 25 (T): CA 65.349 65.349 66.119 -0.770 RESID 25 (T): CB 67.245 67.245 68.256 -1.011 RESID 25 (T): H 7.390 7.390 8.113 -0.723 RESID 26 (V): N 122.760 122.760 120.417 2.343 RESID 26 (V): HA 3.509 3.509 3.614 -0.105 RESID 26 (V): CA 67.336 67.336 65.899 1.437 RESID 26 (V): CB 31.198 31.198 31.248 -0.050 RESID 26 (V): H 7.614 7.614 7.571 0.043 RESID 27 (S): N 112.158 112.158 115.034 -2.876 RESID 27 (S): HA 4.065 4.065 4.174 -0.109 RESID 27 (S): CA 61.349 61.349 61.056 0.292 RESID 27 (S): CB 63.624 63.624 63.007 0.617 RESID 27 (S): H 7.895 7.895 7.451 0.444 RESID 28 (R): N 116.779 116.779 120.599 -3.820 RESID 28 (R): HA 4.013 4.013 4.213 -0.200 RESID 28 (R): CA 59.427 59.427 58.179 1.248 RESID 28 (R): CB 30.996 30.996 30.170 0.826 RESID 28 (R): H 8.319 8.319 8.377 -0.058 RESID 29 (A): N 119.548 119.548 122.666 -3.118 RESID 29 (A): HA 3.746 3.746 4.312 -0.566 RESID 29 (A): CA 55.493 55.493 54.297 1.196 RESID 29 (A): CB 19.029 19.029 18.262 0.767 RESID 29 (A): H 8.902 8.902 7.829 1.073 RESID 30 (L): N 111.307 111.307 115.333 -4.026 RESID 30 (L): HA 4.424 4.424 4.152 0.272 RESID 30 (L): CA 56.208 56.208 57.576 -1.368 RESID 30 (L): CB 42.127 42.127 42.240 -0.113 RESID 30 (L): H 7.700 7.700 7.476 0.224 RESID 31 (M): N 115.468 115.468 116.985 -1.517 RESID 31 (M): HA 4.825 4.825 4.499 0.326 RESID 31 (M): CA 55.300 55.300 56.095 -0.795 RESID 31 (M): CB 33.251 33.251 35.554 -2.303 RESID 31 (M): H 8.460 8.460 8.027 0.433 RESID 32 (N): N 119.569 119.569 118.041 1.528 RESID 32 (N): HA 5.169 5.169 5.089 0.080 RESID 32 (N): CA 51.669 51.669 51.394 0.275 RESID 32 (N): CB 39.539 39.539 41.426 -1.887 RESID 32 (N): H 9.133 9.133 8.318 0.815 RESID 33 (P): CA 65.675 65.675 62.832 2.843 RESID 33 (P): CB 31.780 31.780 30.320 1.460 RESID 34 (D): N 117.175 117.175 118.089 -0.914 RESID 34 (D): HA 4.570 4.570 4.736 -0.166 RESID 34 (D): CA 56.236 56.236 53.328 2.908 RESID 34 (D): CB 40.220 40.220 40.672 -0.452 RESID 34 (D): H 8.434 8.434 8.151 0.283 RESID 35 (K): N 116.009 116.009 119.947 -3.938 RESID 35 (K): HA 4.442 4.442 4.362 0.080 RESID 35 (K): CA 55.712 55.712 56.350 -0.638 RESID 35 (K): CB 33.244 33.244 33.166 0.078 RESID 35 (K): H 8.249 8.249 8.237 0.012 RESID 36 (V): N 117.508 117.508 118.713 -1.205 RESID 36 (V): HA 4.700 4.700 4.086 0.614 RESID 36 (V): CA 59.502 59.502 62.055 -2.553 RESID 36 (V): CB 34.664 34.664 32.236 2.428 RESID 36 (V): H 7.700 7.700 7.423 0.277 RESID 37 (S): N 122.108 122.108 120.829 1.279 RESID 37 (S): HA 4.569 4.569 4.286 0.283 RESID 37 (S): CA 58.772 58.772 58.339 0.433 RESID 37 (S): CB 64.477 64.477 64.685 -0.208 RESID 37 (S): H 9.396 9.396 8.436 0.960 RESID 38 (Q): N 123.940 123.940 125.540 -1.600 RESID 38 (Q): HA 3.928 3.928 3.935 -0.007 RESID 38 (Q): CA 60.110 60.110 59.699 0.411 RESID 38 (Q): CB 28.550 28.550 28.628 -0.078 RESID 38 (Q): H 9.092 9.092 8.935 0.157 RESID 39 (A): N 120.401 120.401 121.098 -0.697 RESID 39 (A): HA 4.212 4.212 4.223 -0.011 RESID 39 (A): CA 55.390 55.390 55.486 -0.096 RESID 39 (A): CB 18.265 18.265 18.036 0.229 RESID 39 (A): H 8.751 8.751 8.065 0.686 RESID 40 (T): N 118.611 118.611 114.922 3.689 RESID 40 (T): HA 3.852 3.852 4.014 -0.162 RESID 40 (T): CA 66.035 66.035 66.177 -0.142 RESID 40 (T): CB 67.088 67.088 68.441 -1.353 RESID 40 (T): H 7.734 7.734 7.968 -0.234 RESID 41 (R): N 123.857 123.857 122.361 1.496 RESID 41 (R): HA 3.710 3.710 3.982 -0.272 RESID 41 (R): CA 61.076 61.076 59.923 1.153 RESID 41 (R): CB 30.000 30.000 30.180 -0.180 RESID 41 (R): H 9.001 9.001 8.652 0.348 RESID 42 (N): N 116.571 116.571 117.604 -1.033 RESID 42 (N): HA 4.543 4.543 4.526 0.017 RESID 42 (N): CA 56.507 56.507 55.976 0.531 RESID 42 (N): CB 38.438 38.438 38.302 0.136 RESID 42 (N): H 8.246 8.246 8.160 0.086 RESID 43 (R): N 120.250 120.250 120.116 0.134 RESID 43 (R): HA 4.163 4.163 4.091 0.072 RESID 43 (R): CA 59.990 59.990 58.830 1.160 RESID 43 (R): CB 31.013 31.013 30.005 1.008 RESID 43 (R): H 7.768 7.768 7.665 0.103 RESID 44 (V): N 120.650 120.650 120.432 0.218 RESID 44 (V): HA 3.383 3.383 3.550 -0.167 RESID 44 (V): CA 67.364 67.364 66.761 0.603 RESID 44 (V): CB 31.349 31.349 31.567 -0.218 RESID 44 (V): H 8.491 8.491 8.188 0.303 RESID 45 (E): N 120.047 120.047 119.864 0.183 RESID 45 (E): HA 3.877 3.877 3.891 -0.014 RESID 45 (E): CA 60.673 60.673 59.860 0.813 RESID 45 (E): CB 29.574 29.574 29.515 0.059 RESID 45 (E): H 8.735 8.735 7.782 0.953 RESID 46 (K): N 118.694 118.694 118.825 -0.131 RESID 46 (K): HA 4.065 4.065 4.122 -0.057 RESID 46 (K): CA 59.819 59.819 58.579 1.240 RESID 46 (K): CB 32.777 32.777 32.406 0.371 RESID 46 (K): H 7.872 7.872 7.554 0.318 RESID 47 (A): N 121.621 121.621 120.776 0.845 RESID 47 (A): HA 4.253 4.253 4.412 -0.159 RESID 47 (A): CA 54.980 54.980 54.412 0.568 RESID 47 (A): CB 19.965 19.965 18.203 1.762 RESID 47 (A): H 7.783 7.783 8.365 -0.582 RESID 48 (A): N 119.361 119.361 121.568 -2.207 RESID 48 (A): HA 4.116 4.116 4.048 0.068 RESID 48 (A): CA 55.622 55.622 55.266 0.356 RESID 48 (A): CB 17.474 17.474 18.270 -0.796 RESID 48 (A): H 9.076 9.076 8.343 0.733 RESID 49 (R): N 118.174 118.174 118.572 -0.398 RESID 49 (R): HA 4.324 4.324 4.102 0.222 RESID 49 (R): CA 59.181 59.181 58.702 0.479 RESID 49 (R): CB 30.215 30.215 29.929 0.286 RESID 49 (R): H 7.892 7.892 8.112 -0.220 RESID 50 (E): N 120.244 120.244 119.814 0.430 RESID 50 (E): HA 4.106 4.106 4.043 0.063 RESID 50 (E): CA 59.750 59.750 58.953 0.798 RESID 50 (E): CB 30.001 30.001 29.593 0.408 RESID 50 (E): H 8.139 8.139 7.849 0.290 RESID 51 (V): N 110.036 110.036 117.011 -6.975 RESID 51 (V): HA 4.458 4.458 4.004 0.454 RESID 51 (V): CA 61.387 61.387 62.056 -0.669 RESID 51 (V): CB 32.065 32.065 31.619 0.446 RESID 51 (V): H 8.009 8.009 7.501 0.508 RESID 52 (G): N 109.506 109.506 108.670 0.836 RESID 52 (G): CA 46.210 46.210 46.264 -0.054 RESID 52 (G): H 7.667 7.667 7.563 0.104 RESID 53 (Y): N 121.583 121.583 120.858 0.725 RESID 53 (Y): HA 4.188 4.188 4.351 -0.163 RESID 53 (Y): CA 59.662 59.662 59.364 0.298 RESID 53 (Y): CB 40.254 40.254 39.236 1.018 RESID 53 (Y): H 8.407 8.407 7.493 0.914 RESID 54 (L): N 127.249 127.249 127.636 -0.387 RESID 54 (L): HA 4.679 4.679 4.688 -0.009 RESID 54 (L): CA 51.477 51.477 52.491 -1.014 RESID 54 (L): CB 43.457 43.457 43.172 0.284 RESID 54 (L): H 7.384 7.384 7.851 -0.467 N HA C CA CB H RESID 11 (T): 1.434 0.246 ----- -0.047 1.303 1.241 RESID 12 (M): -2.479 1.123 ----- 1.483 -0.645 1.454 RESID 13 (K): 3.118 0.122 ----- -0.037 -0.296 0.011 RESID 14 (D): -1.325 0.013 ----- 0.929 0.784 -0.077 RESID 15 (V): -0.760 -0.357 ----- -0.167 0.061 -1.106 RESID 16 (A): 0.847 -0.417 ----- 0.361 0.176 1.068 RESID 17 (L): -1.620 0.318 ----- 0.084 0.659 0.340 RESID 18 (K): -2.255 0.222 ----- -1.265 -0.281 -0.362 RESID 19 (A): 0.380 -0.352 ----- 1.315 0.173 0.726 RESID 20 (K): 0.059 0.109 ----- -0.181 -0.924 0.489 RESID 21 (V): -7.640 1.093 ----- -5.476 2.704 -0.077 RESID 22 (S): 5.041 0.324 ----- -0.024 1.625 0.943 RESID 23 (T): -5.562 -0.536 ----- 0.303 -1.425 0.515 RESID 24 (A): -0.364 -0.293 ----- 0.337 1.857 0.526 RESID 25 (T): 1.233 0.119 ----- -0.770 -1.011 -0.723 RESID 26 (V): 2.343 -0.105 ----- 1.437 -0.050 0.043 RESID 27 (S): -2.876 -0.109 ----- 0.292 0.617 0.444 RESID 28 (R): -3.820 -0.200 ----- 1.248 0.826 -0.058 RESID 29 (A): -3.118 -0.566 ----- 1.196 0.767 1.073 RESID 30 (L): -4.026 0.272 ----- -1.368 -0.113 0.224 RESID 31 (M): -1.517 0.326 ----- -0.795 -2.303 0.433 RESID 32 (N): 1.528 0.080 ----- 0.275 -1.887 0.815 RESID 33 (P): ----- ----- ----- 2.843 1.460 ----- RESID 34 (D): -0.914 -0.166 ----- 2.908 -0.452 0.283 RESID 35 (K): -3.938 0.080 ----- -0.638 0.078 0.012 RESID 36 (V): -1.205 0.614 ----- -2.553 2.428 0.277 RESID 37 (S): 1.279 0.283 ----- 0.433 -0.208 0.960 RESID 38 (Q): -1.600 -0.007 ----- 0.411 -0.078 0.157 RESID 39 (A): -0.697 -0.011 ----- -0.096 0.229 0.686 RESID 40 (T): 3.689 -0.162 ----- -0.142 -1.353 -0.234 RESID 41 (R): 1.496 -0.272 ----- 1.153 -0.180 0.348 RESID 42 (N): -1.033 0.017 ----- 0.531 0.136 0.086 RESID 43 (R): 0.134 0.072 ----- 1.160 1.008 0.103 RESID 44 (V): 0.218 -0.167 ----- 0.603 -0.218 0.303 RESID 45 (E): 0.183 -0.014 ----- 0.813 0.059 0.953 RESID 46 (K): -0.131 -0.057 ----- 1.240 0.371 0.318 RESID 47 (A): 0.845 -0.159 ----- 0.568 1.762 -0.582 RESID 48 (A): -2.207 0.068 ----- 0.356 -0.796 0.733 RESID 49 (R): -0.398 0.222 ----- 0.479 0.286 -0.220 RESID 50 (E): 0.430 0.063 ----- 0.798 0.408 0.290 RESID 51 (V): -6.975 0.454 ----- -0.669 0.446 0.508 RESID 52 (G): 0.836 ----- ----- -0.054 ----- 0.104 RESID 53 (Y): 0.725 -0.163 ----- 0.298 1.018 0.914 RESID 54 (L): -0.387 -0.009 ----- -1.014 0.284 -0.467 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 44 Average Difference: 0.771 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 45 Average Difference: -0.070 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 45 Average Difference: -0.205 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 44 Average Difference: -0.206 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 44 Average Difference: -0.305 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 125.906 -2.789 RESID 10 (A): HA 4.703 4.703 4.511 0.192 RESID 10 (A): CA 52.182 52.182 51.584 0.598 RESID 10 (A): CB 20.212 20.212 20.108 0.104 RESID 10 (A): H 8.252 8.252 8.212 0.040 RESID 11 (T): N 111.991 111.991 109.053 2.938 RESID 11 (T): HA 4.986 4.986 4.557 0.429 RESID 11 (T): CA 60.193 60.193 61.568 -1.375 RESID 11 (T): CB 72.529 72.529 71.711 0.818 RESID 11 (T): H 9.167 9.167 8.035 1.132 RESID 12 (M): N 120.487 120.487 121.773 -1.286 RESID 12 (M): HA 4.987 4.987 3.797 1.190 RESID 12 (M): CA 61.553 61.553 60.450 1.103 RESID 12 (M): CB 31.412 31.412 31.889 -0.477 RESID 12 (M): H 9.975 9.975 8.513 1.462 RESID 13 (K): N 120.522 120.522 118.424 2.098 RESID 13 (K): HA 4.014 4.014 3.936 0.078 RESID 13 (K): CA 59.503 59.503 59.564 -0.061 RESID 13 (K): CB 31.759 31.759 31.785 -0.026 RESID 13 (K): H 8.249 8.249 8.193 0.056 RESID 14 (D): N 119.048 119.048 120.289 -1.241 RESID 14 (D): HA 4.436 4.436 4.412 0.024 RESID 14 (D): CA 57.917 57.917 57.032 0.885 RESID 14 (D): CB 41.312 41.312 40.515 0.797 RESID 14 (D): H 7.468 7.468 7.568 -0.100 RESID 15 (V): N 119.215 119.215 120.337 -1.122 RESID 15 (V): HA 3.283 3.283 3.626 -0.343 RESID 15 (V): CA 66.190 66.190 66.428 -0.238 RESID 15 (V): CB 31.196 31.196 31.194 0.002 RESID 15 (V): H 7.348 7.348 8.369 -1.021 RESID 16 (A): N 123.519 123.519 122.610 0.909 RESID 16 (A): HA 3.522 3.522 3.989 -0.467 RESID 16 (A): CA 55.722 55.722 55.484 0.238 RESID 16 (A): CB 18.193 18.193 18.033 0.160 RESID 16 (A): H 8.613 8.613 7.604 1.009 RESID 17 (L): N 116.821 116.821 119.119 -2.298 RESID 17 (L): HA 4.229 4.229 4.068 0.161 RESID 17 (L): CA 57.623 57.623 57.455 0.168 RESID 17 (L): CB 42.225 42.225 41.698 0.527 RESID 17 (L): H 7.983 7.983 7.322 0.661 RESID 18 (K): N 118.736 118.736 119.669 -0.933 RESID 18 (K): HA 4.231 4.231 4.087 0.144 RESID 18 (K): CA 57.752 57.752 58.663 -0.911 RESID 18 (K): CB 32.371 32.371 32.909 -0.538 RESID 18 (K): H 7.283 7.283 7.593 -0.310 RESID 19 (A): N 119.015 119.015 119.140 -0.125 RESID 19 (A): HA 4.252 4.252 4.420 -0.168 RESID 19 (A): CA 52.361 52.361 51.236 1.125 RESID 19 (A): CB 19.463 19.463 18.926 0.537 RESID 19 (A): H 8.487 8.487 8.070 0.417 RESID 20 (K): N 116.342 116.342 117.005 -0.663 RESID 20 (K): HA 4.016 4.016 3.954 0.062 RESID 20 (K): CA 57.243 57.243 57.337 -0.094 RESID 20 (K): CB 28.916 28.916 30.541 -1.625 RESID 20 (K): H 8.082 8.082 7.225 0.857 RESID 21 (V): N 110.142 110.142 118.612 -8.470 RESID 21 (V): HA 4.958 4.958 3.833 1.125 RESID 21 (V): CA 58.658 58.658 65.318 -6.660 RESID 21 (V): CB 35.556 35.556 32.468 3.088 RESID 21 (V): H 7.883 7.883 7.897 -0.014 RESID 22 (S): N 113.906 113.906 108.417 5.489 RESID 22 (S): HA 4.811 4.811 4.354 0.457 RESID 22 (S): CA 58.231 58.231 58.124 0.107 RESID 22 (S): CB 66.789 66.789 64.301 2.488 RESID 22 (S): H 8.595 8.595 7.569 1.026 RESID 23 (T): N 115.676 115.676 120.359 -4.683 RESID 23 (T): HA 3.606 3.606 4.128 -0.522 RESID 23 (T): CA 66.320 66.320 65.085 1.235 RESID 23 (T): CB 67.336 67.336 68.851 -1.515 RESID 23 (T): H 9.089 9.089 8.685 0.404 RESID 24 (A): N 123.102 123.102 123.237 -0.135 RESID 24 (A): HA 4.014 4.014 4.233 -0.219 RESID 24 (A): CA 55.265 55.265 55.085 0.180 RESID 24 (A): CB 20.094 20.094 18.547 1.547 RESID 24 (A): H 8.129 8.129 7.577 0.552 RESID 25 (T): N 116.321 116.321 114.711 1.610 RESID 25 (T): HA 4.039 4.039 3.896 0.143 RESID 25 (T): CA 65.349 65.349 65.841 -0.492 RESID 25 (T): CB 67.245 67.245 68.381 -1.136 RESID 25 (T): H 7.390 7.390 8.277 -0.887 RESID 26 (V): N 122.760 122.760 119.782 2.978 RESID 26 (V): HA 3.509 3.509 3.729 -0.220 RESID 26 (V): CA 67.336 67.336 65.460 1.875 RESID 26 (V): CB 31.198 31.198 31.223 -0.025 RESID 26 (V): H 7.614 7.614 7.782 -0.168 RESID 27 (S): N 112.158 112.158 113.956 -1.798 RESID 27 (S): HA 4.065 4.065 4.290 -0.225 RESID 27 (S): CA 61.349 61.349 61.152 0.197 RESID 27 (S): CB 63.624 63.624 63.159 0.465 RESID 27 (S): H 7.895 7.895 7.486 0.409 RESID 28 (R): N 116.779 116.779 121.512 -4.733 RESID 28 (R): HA 4.013 4.013 4.262 -0.249 RESID 28 (R): CA 59.427 59.427 58.299 1.128 RESID 28 (R): CB 30.996 30.996 30.128 0.868 RESID 28 (R): H 8.319 8.319 8.291 0.028 RESID 29 (A): N 119.548 119.548 122.438 -2.890 RESID 29 (A): HA 3.746 3.746 4.269 -0.523 RESID 29 (A): CA 55.493 55.493 54.490 1.003 RESID 29 (A): CB 19.029 19.029 18.392 0.637 RESID 29 (A): H 8.902 8.902 8.022 0.880 RESID 30 (L): N 111.307 111.307 117.693 -6.386 RESID 30 (L): HA 4.424 4.424 4.210 0.214 RESID 30 (L): CA 56.208 56.208 56.647 -0.439 RESID 30 (L): CB 42.127 42.127 42.153 -0.026 RESID 30 (L): H 7.700 7.700 7.493 0.207 RESID 31 (M): N 115.468 115.468 117.272 -1.804 RESID 31 (M): HA 4.825 4.825 4.467 0.358 RESID 31 (M): CA 55.300 55.300 56.739 -1.439 RESID 31 (M): CB 33.251 33.251 35.598 -2.347 RESID 31 (M): H 8.460 8.460 7.808 0.652 RESID 32 (N): N 119.569 119.569 116.785 2.784 RESID 32 (N): HA 5.169 5.169 5.118 0.051 RESID 32 (N): CA 51.669 51.669 52.847 -1.178 RESID 32 (N): CB 39.539 39.539 41.697 -2.158 RESID 32 (N): H 9.133 9.133 8.813 0.320 RESID 33 (P): CA 65.675 65.675 63.145 2.530 RESID 33 (P): CB 31.780 31.780 30.856 0.924 RESID 34 (D): N 117.175 117.175 121.793 -4.618 RESID 34 (D): HA 4.570 4.570 4.820 -0.250 RESID 34 (D): CA 56.236 56.236 53.566 2.670 RESID 34 (D): CB 40.220 40.220 42.339 -2.119 RESID 34 (D): H 8.434 8.434 8.175 0.259 RESID 35 (K): N 116.009 116.009 119.473 -3.464 RESID 35 (K): HA 4.442 4.442 4.496 -0.054 RESID 35 (K): CA 55.712 55.712 55.750 -0.038 RESID 35 (K): CB 33.244 33.244 33.568 -0.324 RESID 35 (K): H 8.249 8.249 8.442 -0.193 RESID 36 (V): N 117.508 117.508 120.037 -2.529 RESID 36 (V): HA 4.700 4.700 4.133 0.567 RESID 36 (V): CA 59.502 59.502 61.142 -1.640 RESID 36 (V): CB 34.664 34.664 32.219 2.445 RESID 36 (V): H 7.700 7.700 7.553 0.147 RESID 37 (S): N 122.108 122.108 122.701 -0.593 RESID 37 (S): HA 4.569 4.569 4.328 0.241 RESID 37 (S): CA 58.772 58.772 58.634 0.138 RESID 37 (S): CB 64.477 64.477 64.295 0.182 RESID 37 (S): H 9.396 9.396 8.654 0.742 RESID 38 (Q): N 123.940 123.940 123.794 0.146 RESID 38 (Q): HA 3.928 3.928 3.933 -0.005 RESID 38 (Q): CA 60.110 60.110 59.820 0.290 RESID 38 (Q): CB 28.550 28.550 28.629 -0.079 RESID 38 (Q): H 9.092 9.092 8.916 0.176 RESID 39 (A): N 120.401 120.401 120.525 -0.124 RESID 39 (A): HA 4.212 4.212 4.183 0.029 RESID 39 (A): CA 55.390 55.390 55.419 -0.029 RESID 39 (A): CB 18.265 18.265 17.800 0.465 RESID 39 (A): H 8.751 8.751 8.422 0.329 RESID 40 (T): N 118.611 118.611 115.349 3.262 RESID 40 (T): HA 3.852 3.852 4.043 -0.191 RESID 40 (T): CA 66.035 66.035 66.218 -0.183 RESID 40 (T): CB 67.088 67.088 68.252 -1.164 RESID 40 (T): H 7.734 7.734 8.026 -0.292 RESID 41 (R): N 123.857 123.857 122.014 1.843 RESID 41 (R): HA 3.710 3.710 4.026 -0.316 RESID 41 (R): CA 61.076 61.076 59.547 1.529 RESID 41 (R): CB 30.000 30.000 30.116 -0.116 RESID 41 (R): H 9.001 9.001 8.648 0.353 RESID 42 (N): N 116.571 116.571 117.958 -1.387 RESID 42 (N): HA 4.543 4.543 4.480 0.063 RESID 42 (N): CA 56.507 56.507 56.210 0.297 RESID 42 (N): CB 38.438 38.438 38.640 -0.202 RESID 42 (N): H 8.246 8.246 7.856 0.390 RESID 43 (R): N 120.250 120.250 120.672 -0.422 RESID 43 (R): HA 4.163 4.163 4.035 0.128 RESID 43 (R): CA 59.990 59.990 59.574 0.416 RESID 43 (R): CB 31.013 31.013 30.330 0.683 RESID 43 (R): H 7.768 7.768 7.676 0.092 RESID 44 (V): N 120.650 120.650 116.408 4.242 RESID 44 (V): HA 3.383 3.383 3.604 -0.221 RESID 44 (V): CA 67.364 67.364 66.102 1.262 RESID 44 (V): CB 31.349 31.349 31.314 0.035 RESID 44 (V): H 8.491 8.491 7.681 0.810 RESID 45 (E): N 120.047 120.047 120.579 -0.532 RESID 45 (E): HA 3.877 3.877 3.895 -0.018 RESID 45 (E): CA 60.673 60.673 59.713 0.960 RESID 45 (E): CB 29.574 29.574 29.418 0.156 RESID 45 (E): H 8.735 8.735 7.731 1.004 RESID 46 (K): N 118.694 118.694 118.792 -0.098 RESID 46 (K): HA 4.065 4.065 4.121 -0.056 RESID 46 (K): CA 59.819 59.819 58.925 0.894 RESID 46 (K): CB 32.777 32.777 32.626 0.151 RESID 46 (K): H 7.872 7.872 7.693 0.179 RESID 47 (A): N 121.621 121.621 120.622 0.999 RESID 47 (A): HA 4.253 4.253 4.414 -0.161 RESID 47 (A): CA 54.980 54.980 54.331 0.649 RESID 47 (A): CB 19.965 19.965 18.266 1.699 RESID 47 (A): H 7.783 7.783 8.276 -0.493 RESID 48 (A): N 119.361 119.361 121.435 -2.074 RESID 48 (A): HA 4.116 4.116 4.082 0.034 RESID 48 (A): CA 55.622 55.622 55.108 0.514 RESID 48 (A): CB 17.474 17.474 18.277 -0.803 RESID 48 (A): H 9.076 9.076 8.264 0.812 RESID 49 (R): N 118.174 118.174 118.633 -0.459 RESID 49 (R): HA 4.324 4.324 4.094 0.230 RESID 49 (R): CA 59.181 59.181 58.952 0.229 RESID 49 (R): CB 30.215 30.215 30.187 0.028 RESID 49 (R): H 7.892 7.892 7.878 0.014 RESID 50 (E): N 120.244 120.244 119.780 0.464 RESID 50 (E): HA 4.106 4.106 4.050 0.056 RESID 50 (E): CA 59.750 59.750 58.912 0.838 RESID 50 (E): CB 30.001 30.001 29.548 0.453 RESID 50 (E): H 8.139 8.139 7.844 0.295 RESID 51 (V): N 110.036 110.036 117.180 -7.144 RESID 51 (V): HA 4.458 4.458 3.990 0.468 RESID 51 (V): CA 61.387 61.387 62.196 -0.809 RESID 51 (V): CB 32.065 32.065 31.677 0.388 RESID 51 (V): H 8.009 8.009 7.464 0.545 RESID 52 (G): N 109.506 109.506 108.708 0.798 RESID 52 (G): CA 46.210 46.210 46.290 -0.080 RESID 52 (G): H 7.667 7.667 7.533 0.134 RESID 53 (Y): N 121.583 121.583 121.083 0.500 RESID 53 (Y): HA 4.188 4.188 4.408 -0.220 RESID 53 (Y): CA 59.662 59.662 59.145 0.517 RESID 53 (Y): CB 40.254 40.254 39.377 0.877 RESID 53 (Y): H 8.407 8.407 7.515 0.892 RESID 54 (L): N 127.249 127.249 127.752 -0.503 RESID 54 (L): HA 4.679 4.679 4.604 0.075 RESID 54 (L): CA 51.477 51.477 52.654 -1.177 RESID 54 (L): CB 43.457 43.457 42.996 0.461 RESID 54 (L): H 7.384 7.384 7.710 -0.326 N HA C CA CB H RESID 11 (T): 2.938 0.429 ----- -1.375 0.818 1.132 RESID 12 (M): -1.286 1.190 ----- 1.103 -0.477 1.462 RESID 13 (K): 2.098 0.078 ----- -0.061 -0.026 0.056 RESID 14 (D): -1.241 0.024 ----- 0.885 0.797 -0.100 RESID 15 (V): -1.122 -0.343 ----- -0.238 0.002 -1.021 RESID 16 (A): 0.909 -0.467 ----- 0.238 0.160 1.009 RESID 17 (L): -2.298 0.161 ----- 0.168 0.527 0.661 RESID 18 (K): -0.933 0.144 ----- -0.911 -0.538 -0.310 RESID 19 (A): -0.125 -0.168 ----- 1.125 0.537 0.417 RESID 20 (K): -0.663 0.062 ----- -0.094 -1.625 0.857 RESID 21 (V): -8.470 1.125 ----- -6.660 3.088 -0.014 RESID 22 (S): 5.489 0.457 ----- 0.107 2.488 1.026 RESID 23 (T): -4.683 -0.522 ----- 1.235 -1.515 0.404 RESID 24 (A): -0.135 -0.219 ----- 0.180 1.547 0.552 RESID 25 (T): 1.610 0.143 ----- -0.492 -1.136 -0.887 RESID 26 (V): 2.978 -0.220 ----- 1.875 -0.025 -0.168 RESID 27 (S): -1.798 -0.225 ----- 0.197 0.465 0.409 RESID 28 (R): -4.733 -0.249 ----- 1.128 0.868 0.028 RESID 29 (A): -2.890 -0.523 ----- 1.003 0.637 0.880 RESID 30 (L): -6.386 0.214 ----- -0.439 -0.026 0.207 RESID 31 (M): -1.804 0.358 ----- -1.439 -2.347 0.652 RESID 32 (N): 2.784 0.051 ----- -1.178 -2.158 0.320 RESID 33 (P): ----- ----- ----- 2.530 0.924 ----- RESID 34 (D): -4.618 -0.250 ----- 2.670 -2.119 0.259 RESID 35 (K): -3.464 -0.054 ----- -0.038 -0.324 -0.193 RESID 36 (V): -2.529 0.567 ----- -1.640 2.445 0.147 RESID 37 (S): -0.593 0.241 ----- 0.138 0.182 0.742 RESID 38 (Q): 0.146 -0.005 ----- 0.290 -0.079 0.176 RESID 39 (A): -0.124 0.029 ----- -0.029 0.465 0.329 RESID 40 (T): 3.262 -0.191 ----- -0.183 -1.164 -0.292 RESID 41 (R): 1.843 -0.316 ----- 1.529 -0.116 0.353 RESID 42 (N): -1.387 0.063 ----- 0.297 -0.202 0.390 RESID 43 (R): -0.422 0.128 ----- 0.416 0.683 0.092 RESID 44 (V): 4.242 -0.221 ----- 1.262 0.035 0.810 RESID 45 (E): -0.532 -0.018 ----- 0.960 0.156 1.004 RESID 46 (K): -0.098 -0.056 ----- 0.894 0.151 0.179 RESID 47 (A): 0.999 -0.161 ----- 0.649 1.699 -0.493 RESID 48 (A): -2.074 0.034 ----- 0.514 -0.803 0.812 RESID 49 (R): -0.459 0.230 ----- 0.229 0.028 0.014 RESID 50 (E): 0.464 0.056 ----- 0.838 0.453 0.295 RESID 51 (V): -7.144 0.468 ----- -0.809 0.388 0.545 RESID 52 (G): 0.798 ----- ----- -0.080 ----- 0.134 RESID 53 (Y): 0.500 -0.220 ----- 0.517 0.877 0.892 RESID 54 (L): -0.503 0.075 ----- -1.177 0.461 -0.326 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 44 Average Difference: 0.778 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 45 Average Difference: -0.066 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 45 Average Difference: -0.150 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 44 Average Difference: -0.143 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 44 Average Difference: -0.306 +/- 0.523 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 125.349 -2.232 RESID 10 (A): HA 4.703 4.703 4.430 0.273 RESID 10 (A): CA 52.182 52.182 51.715 0.467 RESID 10 (A): CB 20.212 20.212 19.583 0.629 RESID 10 (A): H 8.252 8.252 8.256 -0.004 RESID 11 (T): N 111.991 111.991 113.460 -1.469 RESID 11 (T): HA 4.986 4.986 4.357 0.629 RESID 11 (T): CA 60.193 60.193 62.128 -1.935 RESID 11 (T): CB 72.529 72.529 71.716 0.813 RESID 11 (T): H 9.167 9.167 8.137 1.030 RESID 12 (M): N 120.487 120.487 125.933 -5.446 RESID 12 (M): HA 4.987 4.987 3.978 1.009 RESID 12 (M): CA 61.553 61.553 59.748 1.805 RESID 12 (M): CB 31.412 31.412 32.847 -1.435 RESID 12 (M): H 9.975 9.975 8.725 1.250 RESID 13 (K): N 120.522 120.522 118.251 2.271 RESID 13 (K): HA 4.014 4.014 4.052 -0.038 RESID 13 (K): CA 59.503 59.503 59.385 0.118 RESID 13 (K): CB 31.759 31.759 31.908 -0.149 RESID 13 (K): H 8.249 8.249 8.110 0.139 RESID 14 (D): N 119.048 119.048 119.833 -0.785 RESID 14 (D): HA 4.436 4.436 4.396 0.040 RESID 14 (D): CA 57.917 57.917 56.945 0.972 RESID 14 (D): CB 41.312 41.312 40.277 1.035 RESID 14 (D): H 7.468 7.468 8.069 -0.601 RESID 15 (V): N 119.215 119.215 119.972 -0.757 RESID 15 (V): HA 3.283 3.283 3.573 -0.290 RESID 15 (V): CA 66.190 66.190 65.891 0.299 RESID 15 (V): CB 31.196 31.196 31.606 -0.410 RESID 15 (V): H 7.348 7.348 8.738 -1.390 RESID 16 (A): N 123.519 123.519 122.020 1.499 RESID 16 (A): HA 3.522 3.522 4.056 -0.534 RESID 16 (A): CA 55.722 55.722 55.232 0.490 RESID 16 (A): CB 18.193 18.193 17.883 0.310 RESID 16 (A): H 8.613 8.613 7.560 1.053 RESID 17 (L): N 116.821 116.821 118.985 -2.164 RESID 17 (L): HA 4.229 4.229 4.002 0.227 RESID 17 (L): CA 57.623 57.623 57.883 -0.259 RESID 17 (L): CB 42.225 42.225 41.953 0.272 RESID 17 (L): H 7.983 7.983 7.375 0.608 RESID 18 (K): N 118.736 118.736 119.631 -0.895 RESID 18 (K): HA 4.231 4.231 4.027 0.204 RESID 18 (K): CA 57.752 57.752 59.047 -1.296 RESID 18 (K): CB 32.371 32.371 32.522 -0.151 RESID 18 (K): H 7.283 7.283 7.735 -0.452 RESID 19 (A): N 119.015 119.015 119.203 -0.188 RESID 19 (A): HA 4.252 4.252 4.516 -0.264 RESID 19 (A): CA 52.361 52.361 51.146 1.215 RESID 19 (A): CB 19.463 19.463 18.672 0.791 RESID 19 (A): H 8.487 8.487 7.634 0.853 RESID 20 (K): N 116.342 116.342 115.506 0.836 RESID 20 (K): HA 4.016 4.016 3.871 0.145 RESID 20 (K): CA 57.243 57.243 57.581 -0.338 RESID 20 (K): CB 28.916 28.916 29.409 -0.493 RESID 20 (K): H 8.082 8.082 7.438 0.644 RESID 21 (V): N 110.142 110.142 118.829 -8.687 RESID 21 (V): HA 4.958 4.958 3.775 1.183 RESID 21 (V): CA 58.658 58.658 65.592 -6.934 RESID 21 (V): CB 35.556 35.556 32.335 3.221 RESID 21 (V): H 7.883 7.883 7.941 -0.058 RESID 22 (S): N 113.906 113.906 107.792 6.114 RESID 22 (S): HA 4.811 4.811 4.488 0.323 RESID 22 (S): CA 58.231 58.231 57.854 0.377 RESID 22 (S): CB 66.789 66.789 64.708 2.081 RESID 22 (S): H 8.595 8.595 7.704 0.891 RESID 23 (T): N 115.676 115.676 120.566 -4.890 RESID 23 (T): HA 3.606 3.606 4.119 -0.513 RESID 23 (T): CA 66.320 66.320 64.647 1.673 RESID 23 (T): CB 67.336 67.336 68.696 -1.360 RESID 23 (T): H 9.089 9.089 8.711 0.378 RESID 24 (A): N 123.102 123.102 123.189 -0.087 RESID 24 (A): HA 4.014 4.014 4.240 -0.226 RESID 24 (A): CA 55.265 55.265 54.865 0.400 RESID 24 (A): CB 20.094 20.094 18.604 1.490 RESID 24 (A): H 8.129 8.129 7.638 0.491 RESID 25 (T): N 116.321 116.321 114.275 2.046 RESID 25 (T): HA 4.039 4.039 3.867 0.172 RESID 25 (T): CA 65.349 65.349 65.949 -0.600 RESID 25 (T): CB 67.245 67.245 68.781 -1.536 RESID 25 (T): H 7.390 7.390 8.283 -0.893 RESID 26 (V): N 122.760 122.760 120.120 2.640 RESID 26 (V): HA 3.509 3.509 3.786 -0.277 RESID 26 (V): CA 67.336 67.336 65.046 2.290 RESID 26 (V): CB 31.198 31.198 31.131 0.067 RESID 26 (V): H 7.614 7.614 7.815 -0.201 RESID 27 (S): N 112.158 112.158 114.041 -1.883 RESID 27 (S): HA 4.065 4.065 4.261 -0.196 RESID 27 (S): CA 61.349 61.349 60.943 0.406 RESID 27 (S): CB 63.624 63.624 63.292 0.332 RESID 27 (S): H 7.895 7.895 7.436 0.459 RESID 28 (R): N 116.779 116.779 121.440 -4.661 RESID 28 (R): HA 4.013 4.013 4.204 -0.191 RESID 28 (R): CA 59.427 59.427 58.443 0.984 RESID 28 (R): CB 30.996 30.996 30.072 0.924 RESID 28 (R): H 8.319 8.319 8.433 -0.114 RESID 29 (A): N 119.548 119.548 122.554 -3.006 RESID 29 (A): HA 3.746 3.746 4.302 -0.556 RESID 29 (A): CA 55.493 55.493 54.473 1.020 RESID 29 (A): CB 19.029 19.029 18.284 0.745 RESID 29 (A): H 8.902 8.902 7.897 1.005 RESID 30 (L): N 111.307 111.307 118.301 -6.994 RESID 30 (L): HA 4.424 4.424 4.229 0.195 RESID 30 (L): CA 56.208 56.208 56.640 -0.432 RESID 30 (L): CB 42.127 42.127 42.339 -0.212 RESID 30 (L): H 7.700 7.700 7.574 0.126 RESID 31 (M): N 115.468 115.468 115.007 0.461 RESID 31 (M): HA 4.825 4.825 4.579 0.246 RESID 31 (M): CA 55.300 55.300 56.372 -1.072 RESID 31 (M): CB 33.251 33.251 35.928 -2.678 RESID 31 (M): H 8.460 8.460 8.055 0.405 RESID 32 (N): N 119.569 119.569 119.960 -0.391 RESID 32 (N): HA 5.169 5.169 5.238 -0.069 RESID 32 (N): CA 51.669 51.669 51.085 0.584 RESID 32 (N): CB 39.539 39.539 42.446 -2.907 RESID 32 (N): H 9.133 9.133 8.870 0.263 RESID 33 (P): CA 65.675 65.675 63.005 2.670 RESID 33 (P): CB 31.780 31.780 30.504 1.276 RESID 34 (D): N 117.175 117.175 118.940 -1.765 RESID 34 (D): HA 4.570 4.570 4.913 -0.343 RESID 34 (D): CA 56.236 56.236 54.388 1.849 RESID 34 (D): CB 40.220 40.220 41.860 -1.640 RESID 34 (D): H 8.434 8.434 8.216 0.218 RESID 35 (K): N 116.009 116.009 120.209 -4.200 RESID 35 (K): HA 4.442 4.442 4.361 0.081 RESID 35 (K): CA 55.712 55.712 56.439 -0.727 RESID 35 (K): CB 33.244 33.244 33.231 0.013 RESID 35 (K): H 8.249 8.249 8.079 0.170 RESID 36 (V): N 117.508 117.508 118.939 -1.431 RESID 36 (V): HA 4.700 4.700 4.092 0.608 RESID 36 (V): CA 59.502 59.502 61.469 -1.967 RESID 36 (V): CB 34.664 34.664 31.606 3.058 RESID 36 (V): H 7.700 7.700 7.501 0.199 RESID 37 (S): N 122.108 122.108 122.129 -0.021 RESID 37 (S): HA 4.569 4.569 4.300 0.269 RESID 37 (S): CA 58.772 58.772 58.230 0.541 RESID 37 (S): CB 64.477 64.477 64.666 -0.189 RESID 37 (S): H 9.396 9.396 8.421 0.975 RESID 38 (Q): N 123.940 123.940 121.767 2.173 RESID 38 (Q): HA 3.928 3.928 3.916 0.012 RESID 38 (Q): CA 60.110 60.110 59.916 0.194 RESID 38 (Q): CB 28.550 28.550 28.314 0.236 RESID 38 (Q): H 9.092 9.092 8.926 0.166 RESID 39 (A): N 120.401 120.401 121.692 -1.291 RESID 39 (A): HA 4.212 4.212 4.099 0.113 RESID 39 (A): CA 55.390 55.390 55.017 0.373 RESID 39 (A): CB 18.265 18.265 18.149 0.116 RESID 39 (A): H 8.751 8.751 7.784 0.967 RESID 40 (T): N 118.611 118.611 115.656 2.955 RESID 40 (T): HA 3.852 3.852 3.933 -0.081 RESID 40 (T): CA 66.035 66.035 66.622 -0.587 RESID 40 (T): CB 67.088 67.088 68.555 -1.467 RESID 40 (T): H 7.734 7.734 7.822 -0.088 RESID 41 (R): N 123.857 123.857 121.335 2.522 RESID 41 (R): HA 3.710 3.710 4.091 -0.381 RESID 41 (R): CA 61.076 61.076 59.302 1.774 RESID 41 (R): CB 30.000 30.000 29.798 0.202 RESID 41 (R): H 9.001 9.001 8.593 0.408 RESID 42 (N): N 116.571 116.571 118.472 -1.901 RESID 42 (N): HA 4.543 4.543 4.554 -0.011 RESID 42 (N): CA 56.507 56.507 55.675 0.832 RESID 42 (N): CB 38.438 38.438 38.599 -0.161 RESID 42 (N): H 8.246 8.246 7.857 0.389 RESID 43 (R): N 120.250 120.250 120.462 -0.212 RESID 43 (R): HA 4.163 4.163 4.046 0.117 RESID 43 (R): CA 59.990 59.990 59.469 0.520 RESID 43 (R): CB 31.013 31.013 30.333 0.680 RESID 43 (R): H 7.768 7.768 8.132 -0.364 RESID 44 (V): N 120.650 120.650 119.768 0.882 RESID 44 (V): HA 3.383 3.383 3.593 -0.210 RESID 44 (V): CA 67.364 67.364 66.039 1.325 RESID 44 (V): CB 31.349 31.349 31.659 -0.309 RESID 44 (V): H 8.491 8.491 8.203 0.288 RESID 45 (E): N 120.047 120.047 119.398 0.649 RESID 45 (E): HA 3.877 3.877 3.901 -0.024 RESID 45 (E): CA 60.673 60.673 59.774 0.899 RESID 45 (E): CB 29.574 29.574 29.334 0.240 RESID 45 (E): H 8.735 8.735 7.707 1.028 RESID 46 (K): N 118.694 118.694 118.848 -0.154 RESID 46 (K): HA 4.065 4.065 4.116 -0.051 RESID 46 (K): CA 59.819 59.819 58.918 0.901 RESID 46 (K): CB 32.777 32.777 32.615 0.162 RESID 46 (K): H 7.872 7.872 7.581 0.291 RESID 47 (A): N 121.621 121.621 120.558 1.063 RESID 47 (A): HA 4.253 4.253 4.176 0.077 RESID 47 (A): CA 54.980 54.980 54.505 0.475 RESID 47 (A): CB 19.965 19.965 18.232 1.733 RESID 47 (A): H 7.783 7.783 8.376 -0.593 RESID 48 (A): N 119.361 119.361 121.461 -2.100 RESID 48 (A): HA 4.116 4.116 4.126 -0.010 RESID 48 (A): CA 55.622 55.622 54.689 0.933 RESID 48 (A): CB 17.474 17.474 18.457 -0.983 RESID 48 (A): H 9.076 9.076 8.165 0.911 RESID 49 (R): N 118.174 118.174 119.149 -0.975 RESID 49 (R): HA 4.324 4.324 4.108 0.216 RESID 49 (R): CA 59.181 59.181 58.667 0.514 RESID 49 (R): CB 30.215 30.215 29.665 0.550 RESID 49 (R): H 7.892 7.892 7.745 0.147 RESID 50 (E): N 120.244 120.244 118.664 1.580 RESID 50 (E): HA 4.106 4.106 4.106 0.000 RESID 50 (E): CA 59.750 59.750 58.992 0.757 RESID 50 (E): CB 30.001 30.001 29.735 0.266 RESID 50 (E): H 8.139 8.139 7.732 0.407 RESID 51 (V): N 110.036 110.036 116.360 -6.324 RESID 51 (V): HA 4.458 4.458 4.073 0.385 RESID 51 (V): CA 61.387 61.387 62.293 -0.906 RESID 51 (V): CB 32.065 32.065 32.019 0.046 RESID 51 (V): H 8.009 8.009 7.395 0.614 RESID 52 (G): N 109.506 109.506 108.069 1.437 RESID 52 (G): CA 46.210 46.210 46.210 -0.000 RESID 52 (G): H 7.667 7.667 7.370 0.297 RESID 53 (Y): N 121.583 121.583 119.649 1.934 RESID 53 (Y): HA 4.188 4.188 4.720 -0.532 RESID 53 (Y): CA 59.662 59.662 57.188 2.474 RESID 53 (Y): CB 40.254 40.254 40.982 -0.728 RESID 53 (Y): H 8.407 8.407 7.556 0.851 RESID 54 (L): N 127.249 127.249 128.322 -1.073 RESID 54 (L): HA 4.679 4.679 4.812 -0.133 RESID 54 (L): CA 51.477 51.477 52.508 -1.031 RESID 54 (L): CB 43.457 43.457 42.572 0.885 RESID 54 (L): H 7.384 7.384 8.135 -0.751 N HA C CA CB H RESID 11 (T): -1.469 0.629 ----- -1.935 0.813 1.030 RESID 12 (M): -5.446 1.009 ----- 1.805 -1.435 1.250 RESID 13 (K): 2.271 -0.038 ----- 0.118 -0.149 0.139 RESID 14 (D): -0.785 0.040 ----- 0.972 1.035 -0.601 RESID 15 (V): -0.757 -0.290 ----- 0.299 -0.410 -1.390 RESID 16 (A): 1.499 -0.534 ----- 0.490 0.310 1.053 RESID 17 (L): -2.164 0.227 ----- -0.259 0.272 0.608 RESID 18 (K): -0.895 0.204 ----- -1.296 -0.151 -0.452 RESID 19 (A): -0.188 -0.264 ----- 1.215 0.791 0.853 RESID 20 (K): 0.836 0.145 ----- -0.338 -0.493 0.644 RESID 21 (V): -8.687 1.183 ----- -6.934 3.221 -0.058 RESID 22 (S): 6.114 0.323 ----- 0.377 2.081 0.891 RESID 23 (T): -4.890 -0.513 ----- 1.673 -1.360 0.378 RESID 24 (A): -0.087 -0.226 ----- 0.400 1.490 0.491 RESID 25 (T): 2.046 0.172 ----- -0.600 -1.536 -0.893 RESID 26 (V): 2.640 -0.277 ----- 2.290 0.067 -0.201 RESID 27 (S): -1.883 -0.196 ----- 0.406 0.332 0.459 RESID 28 (R): -4.661 -0.191 ----- 0.984 0.924 -0.114 RESID 29 (A): -3.006 -0.556 ----- 1.020 0.745 1.005 RESID 30 (L): -6.994 0.195 ----- -0.432 -0.212 0.126 RESID 31 (M): 0.461 0.246 ----- -1.072 -2.678 0.405 RESID 32 (N): -0.391 -0.069 ----- 0.584 -2.907 0.263 RESID 33 (P): ----- ----- ----- 2.670 1.276 ----- RESID 34 (D): -1.765 -0.343 ----- 1.849 -1.640 0.218 RESID 35 (K): -4.200 0.081 ----- -0.727 0.013 0.170 RESID 36 (V): -1.431 0.608 ----- -1.967 3.058 0.199 RESID 37 (S): -0.021 0.269 ----- 0.541 -0.189 0.975 RESID 38 (Q): 2.173 0.012 ----- 0.194 0.236 0.166 RESID 39 (A): -1.291 0.113 ----- 0.373 0.116 0.967 RESID 40 (T): 2.955 -0.081 ----- -0.587 -1.467 -0.088 RESID 41 (R): 2.522 -0.381 ----- 1.774 0.202 0.408 RESID 42 (N): -1.901 -0.011 ----- 0.832 -0.161 0.389 RESID 43 (R): -0.212 0.117 ----- 0.520 0.680 -0.364 RESID 44 (V): 0.882 -0.210 ----- 1.325 -0.309 0.288 RESID 45 (E): 0.649 -0.024 ----- 0.899 0.240 1.028 RESID 46 (K): -0.154 -0.051 ----- 0.901 0.162 0.291 RESID 47 (A): 1.063 0.077 ----- 0.475 1.733 -0.593 RESID 48 (A): -2.100 -0.010 ----- 0.933 -0.983 0.911 RESID 49 (R): -0.975 0.216 ----- 0.514 0.550 0.147 RESID 50 (E): 1.580 0.000 ----- 0.757 0.266 0.407 RESID 51 (V): -6.324 0.385 ----- -0.906 0.046 0.614 RESID 52 (G): 1.437 ----- ----- -0.000 ----- 0.297 RESID 53 (Y): 1.934 -0.532 ----- 2.474 -0.728 0.851 RESID 54 (L): -1.073 -0.133 ----- -1.031 0.885 -0.751 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 44 Average Difference: 0.794 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 45 Average Difference: -0.050 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 45 Average Difference: -0.268 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 44 Average Difference: -0.122 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 44 Average Difference: -0.282 +/- 0.583 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 124.307 -1.190 RESID 10 (A): HA 4.703 4.703 4.674 0.029 RESID 10 (A): CA 52.182 52.182 51.524 0.658 RESID 10 (A): CB 20.212 20.212 19.963 0.249 RESID 10 (A): H 8.252 8.252 8.326 -0.074 RESID 11 (T): N 111.991 111.991 109.918 2.073 RESID 11 (T): HA 4.986 4.986 4.415 0.571 RESID 11 (T): CA 60.193 60.193 61.279 -1.086 RESID 11 (T): CB 72.529 72.529 71.296 1.233 RESID 11 (T): H 9.167 9.167 7.974 1.193 RESID 12 (M): N 120.487 120.487 121.372 -0.885 RESID 12 (M): HA 4.987 4.987 3.983 1.004 RESID 12 (M): CA 61.553 61.553 58.798 2.755 RESID 12 (M): CB 31.412 31.412 30.974 0.438 RESID 12 (M): H 9.975 9.975 8.721 1.254 RESID 13 (K): N 120.522 120.522 118.665 1.857 RESID 13 (K): HA 4.014 4.014 3.994 0.020 RESID 13 (K): CA 59.503 59.503 59.501 0.002 RESID 13 (K): CB 31.759 31.759 32.000 -0.240 RESID 13 (K): H 8.249 8.249 8.206 0.043 RESID 14 (D): N 119.048 119.048 120.914 -1.866 RESID 14 (D): HA 4.436 4.436 4.424 0.012 RESID 14 (D): CA 57.917 57.917 56.857 1.060 RESID 14 (D): CB 41.312 41.312 40.582 0.730 RESID 14 (D): H 7.468 7.468 7.482 -0.014 RESID 15 (V): N 119.215 119.215 120.068 -0.853 RESID 15 (V): HA 3.283 3.283 3.589 -0.306 RESID 15 (V): CA 66.190 66.190 66.526 -0.336 RESID 15 (V): CB 31.196 31.196 31.607 -0.411 RESID 15 (V): H 7.348 7.348 8.492 -1.144 RESID 16 (A): N 123.519 123.519 122.278 1.241 RESID 16 (A): HA 3.522 3.522 3.923 -0.401 RESID 16 (A): CA 55.722 55.722 55.459 0.263 RESID 16 (A): CB 18.193 18.193 18.053 0.140 RESID 16 (A): H 8.613 8.613 7.557 1.056 RESID 17 (L): N 116.821 116.821 118.322 -1.501 RESID 17 (L): HA 4.229 4.229 4.013 0.216 RESID 17 (L): CA 57.623 57.623 57.927 -0.304 RESID 17 (L): CB 42.225 42.225 41.720 0.505 RESID 17 (L): H 7.983 7.983 7.446 0.537 RESID 18 (K): N 118.736 118.736 119.978 -1.242 RESID 18 (K): HA 4.231 4.231 4.036 0.195 RESID 18 (K): CA 57.752 57.752 58.846 -1.094 RESID 18 (K): CB 32.371 32.371 32.442 -0.071 RESID 18 (K): H 7.283 7.283 7.526 -0.243 RESID 19 (A): N 119.015 119.015 119.135 -0.120 RESID 19 (A): HA 4.252 4.252 4.359 -0.106 RESID 19 (A): CA 52.361 52.361 51.421 0.940 RESID 19 (A): CB 19.463 19.463 18.433 1.030 RESID 19 (A): H 8.487 8.487 7.680 0.807 RESID 20 (K): N 116.342 116.342 116.941 -0.599 RESID 20 (K): HA 4.016 4.016 3.985 0.031 RESID 20 (K): CA 57.243 57.243 57.493 -0.250 RESID 20 (K): CB 28.916 28.916 30.489 -1.573 RESID 20 (K): H 8.082 8.082 7.586 0.496 RESID 21 (V): N 110.142 110.142 117.768 -7.626 RESID 21 (V): HA 4.958 4.958 3.908 1.050 RESID 21 (V): CA 58.658 58.658 64.802 -6.144 RESID 21 (V): CB 35.556 35.556 32.831 2.725 RESID 21 (V): H 7.883 7.883 8.142 -0.259 RESID 22 (S): N 113.906 113.906 109.195 4.711 RESID 22 (S): HA 4.811 4.811 4.447 0.364 RESID 22 (S): CA 58.231 58.231 57.644 0.587 RESID 22 (S): CB 66.789 66.789 64.903 1.886 RESID 22 (S): H 8.595 8.595 7.714 0.881 RESID 23 (T): N 115.676 115.676 116.131 -0.455 RESID 23 (T): HA 3.606 3.606 4.127 -0.521 RESID 23 (T): CA 66.320 66.320 64.412 1.908 RESID 23 (T): CB 67.336 67.336 68.784 -1.448 RESID 23 (T): H 9.089 9.089 8.611 0.478 RESID 24 (A): N 123.102 123.102 123.029 0.073 RESID 24 (A): HA 4.014 4.014 4.287 -0.273 RESID 24 (A): CA 55.265 55.265 55.117 0.148 RESID 24 (A): CB 20.094 20.094 18.079 2.015 RESID 24 (A): H 8.129 8.129 8.094 0.035 RESID 25 (T): N 116.321 116.321 113.815 2.506 RESID 25 (T): HA 4.039 4.039 3.968 0.071 RESID 25 (T): CA 65.349 65.349 65.924 -0.575 RESID 25 (T): CB 67.245 67.245 68.039 -0.794 RESID 25 (T): H 7.390 7.390 8.038 -0.648 RESID 26 (V): N 122.760 122.760 119.970 2.790 RESID 26 (V): HA 3.509 3.509 3.695 -0.186 RESID 26 (V): CA 67.336 67.336 66.320 1.016 RESID 26 (V): CB 31.198 31.198 31.587 -0.389 RESID 26 (V): H 7.614 7.614 7.591 0.023 RESID 27 (S): N 112.158 112.158 114.725 -2.567 RESID 27 (S): HA 4.065 4.065 4.252 -0.187 RESID 27 (S): CA 61.349 61.349 61.089 0.260 RESID 27 (S): CB 63.624 63.624 62.990 0.634 RESID 27 (S): H 7.895 7.895 7.456 0.439 RESID 28 (R): N 116.779 116.779 120.372 -3.593 RESID 28 (R): HA 4.013 4.013 4.291 -0.278 RESID 28 (R): CA 59.427 59.427 57.527 1.900 RESID 28 (R): CB 30.996 30.996 30.412 0.584 RESID 28 (R): H 8.319 8.319 8.378 -0.059 RESID 29 (A): N 119.548 119.548 123.505 -3.957 RESID 29 (A): HA 3.746 3.746 4.100 -0.354 RESID 29 (A): CA 55.493 55.493 54.979 0.514 RESID 29 (A): CB 19.029 19.029 18.071 0.958 RESID 29 (A): H 8.902 8.902 8.542 0.360 RESID 30 (L): N 111.307 111.307 116.314 -5.007 RESID 30 (L): HA 4.424 4.424 3.980 0.444 RESID 30 (L): CA 56.208 56.208 56.894 -0.686 RESID 30 (L): CB 42.127 42.127 41.898 0.229 RESID 30 (L): H 7.700 7.700 7.747 -0.047 RESID 31 (M): N 115.468 115.468 116.155 -0.687 RESID 31 (M): HA 4.825 4.825 4.463 0.362 RESID 31 (M): CA 55.300 55.300 56.486 -1.186 RESID 31 (M): CB 33.251 33.251 35.612 -2.361 RESID 31 (M): H 8.460 8.460 8.032 0.428 RESID 32 (N): N 119.569 119.569 117.565 2.004 RESID 32 (N): HA 5.169 5.169 5.021 0.148 RESID 32 (N): CA 51.669 51.669 52.316 -0.646 RESID 32 (N): CB 39.539 39.539 40.859 -1.320 RESID 32 (N): H 9.133 9.133 8.584 0.549 RESID 33 (P): CA 65.675 65.675 62.918 2.757 RESID 33 (P): CB 31.780 31.780 30.941 0.839 RESID 34 (D): N 117.175 117.175 123.422 -6.247 RESID 34 (D): HA 4.570 4.570 4.590 -0.020 RESID 34 (D): CA 56.236 56.236 54.956 1.280 RESID 34 (D): CB 40.220 40.220 41.910 -1.690 RESID 34 (D): H 8.434 8.434 8.198 0.236 RESID 35 (K): N 116.009 116.009 119.518 -3.509 RESID 35 (K): HA 4.442 4.442 4.262 0.180 RESID 35 (K): CA 55.712 55.712 56.557 -0.845 RESID 35 (K): CB 33.244 33.244 32.841 0.403 RESID 35 (K): H 8.249 8.249 8.229 0.020 RESID 36 (V): N 117.508 117.508 119.524 -2.016 RESID 36 (V): HA 4.700 4.700 3.939 0.761 RESID 36 (V): CA 59.502 59.502 62.981 -3.479 RESID 36 (V): CB 34.664 34.664 32.098 2.566 RESID 36 (V): H 7.700 7.700 7.606 0.094 RESID 37 (S): N 122.108 122.108 123.172 -1.064 RESID 37 (S): HA 4.569 4.569 4.379 0.190 RESID 37 (S): CA 58.772 58.772 58.067 0.705 RESID 37 (S): CB 64.477 64.477 64.329 0.148 RESID 37 (S): H 9.396 9.396 8.391 1.005 RESID 38 (Q): N 123.940 123.940 123.433 0.507 RESID 38 (Q): HA 3.928 3.928 4.010 -0.082 RESID 38 (Q): CA 60.110 60.110 59.690 0.420 RESID 38 (Q): CB 28.550 28.550 28.380 0.170 RESID 38 (Q): H 9.092 9.092 8.922 0.170 RESID 39 (A): N 120.401 120.401 120.987 -0.586 RESID 39 (A): HA 4.212 4.212 4.175 0.037 RESID 39 (A): CA 55.390 55.390 55.569 -0.179 RESID 39 (A): CB 18.265 18.265 17.771 0.494 RESID 39 (A): H 8.751 8.751 8.448 0.303 RESID 40 (T): N 118.611 118.611 114.893 3.718 RESID 40 (T): HA 3.852 3.852 4.045 -0.193 RESID 40 (T): CA 66.035 66.035 65.781 0.254 RESID 40 (T): CB 67.088 67.088 68.267 -1.179 RESID 40 (T): H 7.734 7.734 8.006 -0.272 RESID 41 (R): N 123.857 123.857 122.248 1.609 RESID 41 (R): HA 3.710 3.710 3.976 -0.266 RESID 41 (R): CA 61.076 61.076 59.929 1.147 RESID 41 (R): CB 30.000 30.000 30.094 -0.094 RESID 41 (R): H 9.001 9.001 8.594 0.407 RESID 42 (N): N 116.571 116.571 117.734 -1.163 RESID 42 (N): HA 4.543 4.543 4.513 0.030 RESID 42 (N): CA 56.507 56.507 55.702 0.805 RESID 42 (N): CB 38.438 38.438 38.108 0.330 RESID 42 (N): H 8.246 8.246 7.921 0.325 RESID 43 (R): N 120.250 120.250 121.318 -1.068 RESID 43 (R): HA 4.163 4.163 4.002 0.161 RESID 43 (R): CA 59.990 59.990 59.535 0.455 RESID 43 (R): CB 31.013 31.013 30.159 0.854 RESID 43 (R): H 7.768 7.768 7.507 0.261 RESID 44 (V): N 120.650 120.650 119.683 0.967 RESID 44 (V): HA 3.383 3.383 3.503 -0.120 RESID 44 (V): CA 67.364 67.364 66.791 0.573 RESID 44 (V): CB 31.349 31.349 31.818 -0.469 RESID 44 (V): H 8.491 8.491 8.076 0.415 RESID 45 (E): N 120.047 120.047 119.395 0.652 RESID 45 (E): HA 3.877 3.877 3.932 -0.054 RESID 45 (E): CA 60.673 60.673 59.658 1.014 RESID 45 (E): CB 29.574 29.574 29.446 0.128 RESID 45 (E): H 8.735 8.735 7.806 0.929 RESID 46 (K): N 118.694 118.694 118.680 0.014 RESID 46 (K): HA 4.065 4.065 4.078 -0.013 RESID 46 (K): CA 59.819 59.819 58.940 0.879 RESID 46 (K): CB 32.777 32.777 32.421 0.356 RESID 46 (K): H 7.872 7.872 7.633 0.239 RESID 47 (A): N 121.621 121.621 120.463 1.158 RESID 47 (A): HA 4.253 4.253 4.162 0.091 RESID 47 (A): CA 54.980 54.980 54.554 0.426 RESID 47 (A): CB 19.965 19.965 18.254 1.711 RESID 47 (A): H 7.783 7.783 8.125 -0.342 RESID 48 (A): N 119.361 119.361 120.937 -1.576 RESID 48 (A): HA 4.116 4.116 4.134 -0.018 RESID 48 (A): CA 55.622 55.622 54.778 0.844 RESID 48 (A): CB 17.474 17.474 18.530 -1.056 RESID 48 (A): H 9.076 9.076 7.611 1.465 RESID 49 (R): N 118.174 118.174 118.605 -0.431 RESID 49 (R): HA 4.324 4.324 4.124 0.200 RESID 49 (R): CA 59.181 59.181 58.410 0.771 RESID 49 (R): CB 30.215 30.215 30.222 -0.007 RESID 49 (R): H 7.892 7.892 7.775 0.117 RESID 50 (E): N 120.244 120.244 117.943 2.301 RESID 50 (E): HA 4.106 4.106 4.106 0.000 RESID 50 (E): CA 59.750 59.750 58.510 1.240 RESID 50 (E): CB 30.001 30.001 29.823 0.178 RESID 50 (E): H 8.139 8.139 8.067 0.072 RESID 51 (V): N 110.036 110.036 117.715 -7.679 RESID 51 (V): HA 4.458 4.458 3.947 0.511 RESID 51 (V): CA 61.387 61.387 62.856 -1.469 RESID 51 (V): CB 32.065 32.065 32.282 -0.218 RESID 51 (V): H 8.009 8.009 7.830 0.179 RESID 52 (G): N 109.506 109.506 108.149 1.357 RESID 52 (G): CA 46.210 46.210 46.031 0.179 RESID 52 (G): H 7.667 7.667 7.408 0.259 RESID 53 (Y): N 121.583 121.583 120.424 1.159 RESID 53 (Y): HA 4.188 4.188 4.449 -0.261 RESID 53 (Y): CA 59.662 59.662 58.891 0.771 RESID 53 (Y): CB 40.254 40.254 39.100 1.154 RESID 53 (Y): H 8.407 8.407 7.899 0.508 RESID 54 (L): N 127.249 127.249 128.927 -1.678 RESID 54 (L): HA 4.679 4.679 4.652 0.027 RESID 54 (L): CA 51.477 51.477 52.385 -0.908 RESID 54 (L): CB 43.457 43.457 42.691 0.766 RESID 54 (L): H 7.384 7.384 7.969 -0.585 N HA C CA CB H RESID 11 (T): 2.073 0.571 ----- -1.086 1.233 1.193 RESID 12 (M): -0.885 1.004 ----- 2.755 0.438 1.254 RESID 13 (K): 1.857 0.020 ----- 0.002 -0.240 0.043 RESID 14 (D): -1.866 0.012 ----- 1.060 0.730 -0.014 RESID 15 (V): -0.853 -0.306 ----- -0.336 -0.411 -1.144 RESID 16 (A): 1.241 -0.401 ----- 0.263 0.140 1.056 RESID 17 (L): -1.501 0.216 ----- -0.304 0.505 0.537 RESID 18 (K): -1.242 0.195 ----- -1.094 -0.071 -0.243 RESID 19 (A): -0.120 -0.106 ----- 0.940 1.030 0.807 RESID 20 (K): -0.599 0.031 ----- -0.250 -1.573 0.496 RESID 21 (V): -7.626 1.050 ----- -6.144 2.725 -0.259 RESID 22 (S): 4.711 0.364 ----- 0.587 1.886 0.881 RESID 23 (T): -0.455 -0.521 ----- 1.908 -1.448 0.478 RESID 24 (A): 0.073 -0.273 ----- 0.148 2.015 0.035 RESID 25 (T): 2.506 0.071 ----- -0.575 -0.794 -0.648 RESID 26 (V): 2.790 -0.186 ----- 1.016 -0.389 0.023 RESID 27 (S): -2.567 -0.187 ----- 0.260 0.634 0.439 RESID 28 (R): -3.593 -0.278 ----- 1.900 0.584 -0.059 RESID 29 (A): -3.957 -0.354 ----- 0.514 0.958 0.360 RESID 30 (L): -5.007 0.444 ----- -0.686 0.229 -0.047 RESID 31 (M): -0.687 0.362 ----- -1.186 -2.361 0.428 RESID 32 (N): 2.004 0.148 ----- -0.646 -1.320 0.549 RESID 33 (P): ----- ----- ----- 2.757 0.839 ----- RESID 34 (D): -6.247 -0.020 ----- 1.280 -1.690 0.236 RESID 35 (K): -3.509 0.180 ----- -0.845 0.403 0.020 RESID 36 (V): -2.016 0.761 ----- -3.479 2.566 0.094 RESID 37 (S): -1.064 0.190 ----- 0.705 0.148 1.005 RESID 38 (Q): 0.507 -0.082 ----- 0.420 0.170 0.170 RESID 39 (A): -0.586 0.037 ----- -0.179 0.494 0.303 RESID 40 (T): 3.718 -0.193 ----- 0.254 -1.179 -0.272 RESID 41 (R): 1.609 -0.266 ----- 1.147 -0.094 0.407 RESID 42 (N): -1.163 0.030 ----- 0.805 0.330 0.325 RESID 43 (R): -1.068 0.161 ----- 0.455 0.854 0.261 RESID 44 (V): 0.967 -0.120 ----- 0.573 -0.469 0.415 RESID 45 (E): 0.652 -0.054 ----- 1.014 0.128 0.929 RESID 46 (K): 0.014 -0.013 ----- 0.879 0.356 0.239 RESID 47 (A): 1.158 0.091 ----- 0.426 1.711 -0.342 RESID 48 (A): -1.576 -0.018 ----- 0.844 -1.056 1.465 RESID 49 (R): -0.431 0.200 ----- 0.771 -0.007 0.117 RESID 50 (E): 2.301 0.000 ----- 1.240 0.178 0.072 RESID 51 (V): -7.679 0.511 ----- -1.469 -0.218 0.179 RESID 52 (G): 1.357 ----- ----- 0.179 ----- 0.259 RESID 53 (Y): 1.159 -0.261 ----- 0.771 1.154 0.508 RESID 54 (L): -1.678 0.027 ----- -0.908 0.766 -0.585 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 44 Average Difference: 0.647 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 45 Average Difference: -0.088 +/- 0.343 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: 1.460 ppm Count: 45 Average Difference: -0.163 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 44 Average Difference: -0.230 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 44 Average Difference: -0.270 +/- 0.516 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 126.417 -3.300 RESID 10 (A): HA 4.703 4.703 4.753 -0.050 RESID 10 (A): CA 52.182 52.182 51.250 0.932 RESID 10 (A): CB 20.212 20.212 20.838 -0.626 RESID 10 (A): H 8.252 8.252 8.464 -0.212 RESID 11 (T): N 111.991 111.991 119.509 -7.518 RESID 11 (T): HA 4.986 4.986 3.982 1.004 RESID 11 (T): CA 60.193 60.193 62.449 -2.256 RESID 11 (T): CB 72.529 72.529 69.629 2.900 RESID 11 (T): H 9.167 9.167 8.451 0.716 RESID 12 (M): N 120.487 120.487 121.399 -0.912 RESID 12 (M): HA 4.987 4.987 3.601 1.386 RESID 12 (M): CA 61.553 61.553 59.453 2.100 RESID 12 (M): CB 31.412 31.412 31.824 -0.412 RESID 12 (M): H 9.975 9.975 7.535 2.440 RESID 13 (K): N 120.522 120.522 119.282 1.240 RESID 13 (K): HA 4.014 4.014 3.941 0.073 RESID 13 (K): CA 59.503 59.503 59.355 0.148 RESID 13 (K): CB 31.759 31.759 31.759 -0.000 RESID 13 (K): H 8.249 8.249 7.905 0.344 RESID 14 (D): N 119.048 119.048 120.007 -0.959 RESID 14 (D): HA 4.436 4.436 4.403 0.033 RESID 14 (D): CA 57.917 57.917 56.946 0.971 RESID 14 (D): CB 41.312 41.312 40.355 0.957 RESID 14 (D): H 7.468 7.468 8.030 -0.562 RESID 15 (V): N 119.215 119.215 120.020 -0.805 RESID 15 (V): HA 3.283 3.283 3.613 -0.330 RESID 15 (V): CA 66.190 66.190 66.226 -0.036 RESID 15 (V): CB 31.196 31.196 31.226 -0.030 RESID 15 (V): H 7.348 7.348 7.953 -0.605 RESID 16 (A): N 123.519 123.519 121.712 1.807 RESID 16 (A): HA 3.522 3.522 4.044 -0.522 RESID 16 (A): CA 55.722 55.722 54.888 0.834 RESID 16 (A): CB 18.193 18.193 18.114 0.079 RESID 16 (A): H 8.613 8.613 7.492 1.121 RESID 17 (L): N 116.821 116.821 117.996 -1.175 RESID 17 (L): HA 4.229 4.229 3.913 0.316 RESID 17 (L): CA 57.623 57.623 57.889 -0.266 RESID 17 (L): CB 42.225 42.225 42.005 0.219 RESID 17 (L): H 7.983 7.983 7.529 0.454 RESID 18 (K): N 118.736 118.736 117.463 1.273 RESID 18 (K): HA 4.231 4.231 4.068 0.163 RESID 18 (K): CA 57.752 57.752 58.775 -1.023 RESID 18 (K): CB 32.371 32.371 32.634 -0.263 RESID 18 (K): H 7.283 7.283 7.414 -0.131 RESID 19 (A): N 119.015 119.015 119.620 -0.605 RESID 19 (A): HA 4.252 4.252 4.227 0.025 RESID 19 (A): CA 52.361 52.361 52.373 -0.012 RESID 19 (A): CB 19.463 19.463 18.427 1.036 RESID 19 (A): H 8.487 8.487 7.494 0.993 RESID 20 (K): N 116.342 116.342 114.767 1.575 RESID 20 (K): HA 4.016 4.016 3.930 0.086 RESID 20 (K): CA 57.243 57.243 57.511 -0.268 RESID 20 (K): CB 28.916 28.916 29.467 -0.551 RESID 20 (K): H 8.082 8.082 7.541 0.541 RESID 21 (V): N 110.142 110.142 119.661 -9.519 RESID 21 (V): HA 4.958 4.958 3.840 1.118 RESID 21 (V): CA 58.658 58.658 64.145 -5.487 RESID 21 (V): CB 35.556 35.556 31.894 3.662 RESID 21 (V): H 7.883 7.883 7.897 -0.014 RESID 22 (S): N 113.906 113.906 111.083 2.823 RESID 22 (S): HA 4.811 4.811 4.594 0.217 RESID 22 (S): CA 58.231 58.231 57.959 0.272 RESID 22 (S): CB 66.789 66.789 64.247 2.542 RESID 22 (S): H 8.595 8.595 7.755 0.840 RESID 23 (T): N 115.676 115.676 121.795 -6.119 RESID 23 (T): HA 3.606 3.606 4.023 -0.417 RESID 23 (T): CA 66.320 66.320 66.005 0.315 RESID 23 (T): CB 67.336 67.336 68.689 -1.353 RESID 23 (T): H 9.089 9.089 8.615 0.474 RESID 24 (A): N 123.102 123.102 123.768 -0.666 RESID 24 (A): HA 4.014 4.014 4.287 -0.273 RESID 24 (A): CA 55.265 55.265 55.044 0.221 RESID 24 (A): CB 20.094 20.094 18.421 1.673 RESID 24 (A): H 8.129 8.129 7.783 0.346 RESID 25 (T): N 116.321 116.321 111.536 4.785 RESID 25 (T): HA 4.039 4.039 4.057 -0.018 RESID 25 (T): CA 65.349 65.349 65.151 0.198 RESID 25 (T): CB 67.245 67.245 69.016 -1.771 RESID 25 (T): H 7.390 7.390 7.853 -0.463 RESID 26 (V): N 122.760 122.760 120.687 2.073 RESID 26 (V): HA 3.509 3.509 3.989 -0.480 RESID 26 (V): CA 67.336 67.336 65.742 1.594 RESID 26 (V): CB 31.198 31.198 31.579 -0.381 RESID 26 (V): H 7.614 7.614 8.276 -0.662 RESID 27 (S): N 112.158 112.158 114.699 -2.541 RESID 27 (S): HA 4.065 4.065 4.299 -0.234 RESID 27 (S): CA 61.349 61.349 60.345 1.004 RESID 27 (S): CB 63.624 63.624 62.572 1.052 RESID 27 (S): H 7.895 7.895 7.876 0.019 RESID 28 (R): N 116.779 116.779 120.177 -3.398 RESID 28 (R): HA 4.013 4.013 4.304 -0.291 RESID 28 (R): CA 59.427 59.427 57.429 1.998 RESID 28 (R): CB 30.996 30.996 30.021 0.975 RESID 28 (R): H 8.319 8.319 7.920 0.399 RESID 29 (A): N 119.548 119.548 122.081 -2.533 RESID 29 (A): HA 3.746 3.746 4.265 -0.519 RESID 29 (A): CA 55.493 55.493 54.434 1.059 RESID 29 (A): CB 19.029 19.029 18.098 0.931 RESID 29 (A): H 8.902 8.902 7.477 1.425 RESID 30 (L): N 111.307 111.307 116.609 -5.302 RESID 30 (L): HA 4.424 4.424 4.080 0.344 RESID 30 (L): CA 56.208 56.208 56.685 -0.477 RESID 30 (L): CB 42.127 42.127 42.016 0.111 RESID 30 (L): H 7.700 7.700 7.518 0.182 RESID 31 (M): N 115.468 115.468 116.625 -1.157 RESID 31 (M): HA 4.825 4.825 4.487 0.338 RESID 31 (M): CA 55.300 55.300 56.401 -1.101 RESID 31 (M): CB 33.251 33.251 35.679 -2.428 RESID 31 (M): H 8.460 8.460 7.914 0.546 RESID 32 (N): N 119.569 119.569 117.669 1.900 RESID 32 (N): HA 5.169 5.169 5.024 0.144 RESID 32 (N): CA 51.669 51.669 52.164 -0.495 RESID 32 (N): CB 39.539 39.539 41.617 -2.078 RESID 32 (N): H 9.133 9.133 8.746 0.387 RESID 33 (P): CA 65.675 65.675 63.303 2.372 RESID 33 (P): CB 31.780 31.780 30.778 1.002 RESID 34 (D): N 117.175 117.175 121.662 -4.487 RESID 34 (D): HA 4.570 4.570 4.852 -0.282 RESID 34 (D): CA 56.236 56.236 54.965 1.271 RESID 34 (D): CB 40.220 40.220 41.420 -1.200 RESID 34 (D): H 8.434 8.434 8.206 0.228 RESID 35 (K): N 116.009 116.009 119.873 -3.864 RESID 35 (K): HA 4.442 4.442 4.443 -0.001 RESID 35 (K): CA 55.712 55.712 56.168 -0.456 RESID 35 (K): CB 33.244 33.244 33.528 -0.284 RESID 35 (K): H 8.249 8.249 8.345 -0.096 RESID 36 (V): N 117.508 117.508 118.545 -1.037 RESID 36 (V): HA 4.700 4.700 4.087 0.613 RESID 36 (V): CA 59.502 59.502 62.144 -2.642 RESID 36 (V): CB 34.664 34.664 32.139 2.525 RESID 36 (V): H 7.700 7.700 7.810 -0.110 RESID 37 (S): N 122.108 122.108 122.042 0.066 RESID 37 (S): HA 4.569 4.569 4.255 0.314 RESID 37 (S): CA 58.772 58.772 58.715 0.057 RESID 37 (S): CB 64.477 64.477 63.967 0.510 RESID 37 (S): H 9.396 9.396 8.625 0.771 RESID 38 (Q): N 123.940 123.940 123.869 0.071 RESID 38 (Q): HA 3.928 3.928 3.925 0.003 RESID 38 (Q): CA 60.110 60.110 60.057 0.053 RESID 38 (Q): CB 28.550 28.550 28.320 0.230 RESID 38 (Q): H 9.092 9.092 8.898 0.194 RESID 39 (A): N 120.401 120.401 121.080 -0.679 RESID 39 (A): HA 4.212 4.212 4.189 0.023 RESID 39 (A): CA 55.390 55.390 55.628 -0.238 RESID 39 (A): CB 18.265 18.265 17.848 0.417 RESID 39 (A): H 8.751 8.751 8.326 0.425 RESID 40 (T): N 118.611 118.611 115.191 3.420 RESID 40 (T): HA 3.852 3.852 4.078 -0.226 RESID 40 (T): CA 66.035 66.035 65.729 0.306 RESID 40 (T): CB 67.088 67.088 68.222 -1.134 RESID 40 (T): H 7.734 7.734 8.026 -0.292 RESID 41 (R): N 123.857 123.857 122.407 1.450 RESID 41 (R): HA 3.710 3.710 4.008 -0.298 RESID 41 (R): CA 61.076 61.076 59.783 1.293 RESID 41 (R): CB 30.000 30.000 30.201 -0.201 RESID 41 (R): H 9.001 9.001 8.623 0.378 RESID 42 (N): N 116.571 116.571 117.648 -1.077 RESID 42 (N): HA 4.543 4.543 4.530 0.013 RESID 42 (N): CA 56.507 56.507 55.832 0.675 RESID 42 (N): CB 38.438 38.438 38.233 0.205 RESID 42 (N): H 8.246 8.246 7.957 0.289 RESID 43 (R): N 120.250 120.250 119.494 0.756 RESID 43 (R): HA 4.163 4.163 4.077 0.086 RESID 43 (R): CA 59.990 59.990 58.573 1.417 RESID 43 (R): CB 31.013 31.013 29.826 1.187 RESID 43 (R): H 7.768 7.768 7.653 0.115 RESID 44 (V): N 120.650 120.650 120.363 0.287 RESID 44 (V): HA 3.383 3.383 3.665 -0.282 RESID 44 (V): CA 67.364 67.364 66.607 0.757 RESID 44 (V): CB 31.349 31.349 31.238 0.111 RESID 44 (V): H 8.491 8.491 8.275 0.216 RESID 45 (E): N 120.047 120.047 119.608 0.439 RESID 45 (E): HA 3.877 3.877 3.975 -0.098 RESID 45 (E): CA 60.673 60.673 59.486 1.187 RESID 45 (E): CB 29.574 29.574 29.376 0.198 RESID 45 (E): H 8.735 8.735 7.814 0.921 RESID 46 (K): N 118.694 118.694 118.823 -0.129 RESID 46 (K): HA 4.065 4.065 4.154 -0.089 RESID 46 (K): CA 59.819 59.819 58.709 1.110 RESID 46 (K): CB 32.777 32.777 32.481 0.296 RESID 46 (K): H 7.872 7.872 7.536 0.336 RESID 47 (A): N 121.621 121.621 122.155 -0.534 RESID 47 (A): HA 4.253 4.253 4.319 -0.066 RESID 47 (A): CA 54.980 54.980 54.703 0.277 RESID 47 (A): CB 19.965 19.965 18.096 1.869 RESID 47 (A): H 7.783 7.783 8.308 -0.525 RESID 48 (A): N 119.361 119.361 121.597 -2.236 RESID 48 (A): HA 4.116 4.116 4.010 0.106 RESID 48 (A): CA 55.622 55.622 55.119 0.503 RESID 48 (A): CB 17.474 17.474 18.400 -0.926 RESID 48 (A): H 9.076 9.076 7.762 1.314 RESID 49 (R): N 118.174 118.174 119.547 -1.373 RESID 49 (R): HA 4.324 4.324 4.174 0.150 RESID 49 (R): CA 59.181 59.181 58.236 0.945 RESID 49 (R): CB 30.215 30.215 29.747 0.468 RESID 49 (R): H 7.892 7.892 7.922 -0.030 RESID 50 (E): N 120.244 120.244 120.829 -0.585 RESID 50 (E): HA 4.106 4.106 4.069 0.037 RESID 50 (E): CA 59.750 59.750 59.208 0.542 RESID 50 (E): CB 30.001 30.001 29.718 0.283 RESID 50 (E): H 8.139 8.139 8.556 -0.417 RESID 51 (V): N 110.036 110.036 117.329 -7.293 RESID 51 (V): HA 4.458 4.458 4.158 0.300 RESID 51 (V): CA 61.387 61.387 61.234 0.153 RESID 51 (V): CB 32.065 32.065 30.497 1.568 RESID 51 (V): H 8.009 8.009 7.515 0.494 RESID 52 (G): N 109.506 109.506 108.906 0.600 RESID 52 (G): CA 46.210 46.210 46.158 0.052 RESID 52 (G): H 7.667 7.667 7.767 -0.100 RESID 53 (Y): N 121.583 121.583 122.585 -1.002 RESID 53 (Y): HA 4.188 4.188 4.879 -0.691 RESID 53 (Y): CA 59.662 59.662 57.641 2.022 RESID 53 (Y): CB 40.254 40.254 42.515 -2.261 RESID 53 (Y): H 8.407 8.407 8.063 0.344 RESID 54 (L): N 127.249 127.249 124.804 2.445 RESID 54 (L): HA 4.679 4.679 4.611 0.068 RESID 54 (L): CA 51.477 51.477 52.613 -1.136 RESID 54 (L): CB 43.457 43.457 42.051 1.406 RESID 54 (L): H 7.384 7.384 7.345 0.039 N HA C CA CB H RESID 11 (T): -7.518 1.004 ----- -2.256 2.900 0.716 RESID 12 (M): -0.912 1.386 ----- 2.100 -0.412 2.440 RESID 13 (K): 1.240 0.073 ----- 0.148 -0.000 0.344 RESID 14 (D): -0.959 0.033 ----- 0.971 0.957 -0.562 RESID 15 (V): -0.805 -0.330 ----- -0.036 -0.030 -0.605 RESID 16 (A): 1.807 -0.522 ----- 0.834 0.079 1.121 RESID 17 (L): -1.175 0.316 ----- -0.266 0.219 0.454 RESID 18 (K): 1.273 0.163 ----- -1.023 -0.263 -0.131 RESID 19 (A): -0.605 0.025 ----- -0.012 1.036 0.993 RESID 20 (K): 1.575 0.086 ----- -0.268 -0.551 0.541 RESID 21 (V): -9.519 1.118 ----- -5.487 3.662 -0.014 RESID 22 (S): 2.823 0.217 ----- 0.272 2.542 0.840 RESID 23 (T): -6.119 -0.417 ----- 0.315 -1.353 0.474 RESID 24 (A): -0.666 -0.273 ----- 0.221 1.673 0.346 RESID 25 (T): 4.785 -0.018 ----- 0.198 -1.771 -0.463 RESID 26 (V): 2.073 -0.480 ----- 1.594 -0.381 -0.662 RESID 27 (S): -2.541 -0.234 ----- 1.004 1.052 0.019 RESID 28 (R): -3.398 -0.291 ----- 1.998 0.975 0.399 RESID 29 (A): -2.533 -0.519 ----- 1.059 0.931 1.425 RESID 30 (L): -5.302 0.344 ----- -0.477 0.111 0.182 RESID 31 (M): -1.157 0.338 ----- -1.101 -2.428 0.546 RESID 32 (N): 1.900 0.144 ----- -0.495 -2.078 0.387 RESID 33 (P): ----- ----- ----- 2.372 1.002 ----- RESID 34 (D): -4.487 -0.282 ----- 1.271 -1.200 0.228 RESID 35 (K): -3.864 -0.001 ----- -0.456 -0.284 -0.096 RESID 36 (V): -1.037 0.613 ----- -2.642 2.525 -0.110 RESID 37 (S): 0.066 0.314 ----- 0.057 0.510 0.771 RESID 38 (Q): 0.071 0.003 ----- 0.053 0.230 0.194 RESID 39 (A): -0.679 0.023 ----- -0.238 0.417 0.425 RESID 40 (T): 3.420 -0.226 ----- 0.306 -1.134 -0.292 RESID 41 (R): 1.450 -0.298 ----- 1.293 -0.201 0.378 RESID 42 (N): -1.077 0.013 ----- 0.675 0.205 0.289 RESID 43 (R): 0.756 0.086 ----- 1.417 1.187 0.115 RESID 44 (V): 0.287 -0.282 ----- 0.757 0.111 0.216 RESID 45 (E): 0.439 -0.098 ----- 1.187 0.198 0.921 RESID 46 (K): -0.129 -0.089 ----- 1.110 0.296 0.336 RESID 47 (A): -0.534 -0.066 ----- 0.277 1.869 -0.525 RESID 48 (A): -2.236 0.106 ----- 0.503 -0.926 1.314 RESID 49 (R): -1.373 0.150 ----- 0.945 0.468 -0.030 RESID 50 (E): -0.585 0.037 ----- 0.542 0.283 -0.417 RESID 51 (V): -7.293 0.300 ----- 0.153 1.568 0.494 RESID 52 (G): 0.600 ----- ----- 0.052 ----- -0.100 RESID 53 (Y): -1.002 -0.691 ----- 2.022 -2.261 0.344 RESID 54 (L): 2.445 0.068 ----- -1.136 1.406 0.039 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 44 Average Difference: 0.995 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 45 Average Difference: -0.060 +/- 0.414 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: 1.356 ppm Count: 45 Average Difference: -0.239 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 44 Average Difference: -0.284 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 44 Average Difference: -0.297 +/- 0.597 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (A): N 123.117 123.117 122.728 0.389 RESID 10 (A): HA 4.703 4.703 4.466 0.237 RESID 10 (A): CA 52.182 52.182 51.806 0.376 RESID 10 (A): CB 20.212 20.212 19.652 0.560 RESID 10 (A): H 8.252 8.252 8.307 -0.055 RESID 11 (T): N 111.991 111.991 114.248 -2.257 RESID 11 (T): HA 4.986 4.986 4.427 0.559 RESID 11 (T): CA 60.193 60.193 61.143 -0.950 RESID 11 (T): CB 72.529 72.529 71.416 1.113 RESID 11 (T): H 9.167 9.167 8.040 1.127 RESID 12 (M): N 120.487 120.487 123.638 -3.151 RESID 12 (M): HA 4.987 4.987 4.014 0.973 RESID 12 (M): CA 61.553 61.553 59.174 2.379 RESID 12 (M): CB 31.412 31.412 31.448 -0.036 RESID 12 (M): H 9.975 9.975 8.837 1.138 RESID 13 (K): N 120.522 120.522 118.977 1.545 RESID 13 (K): HA 4.014 4.014 3.963 0.051 RESID 13 (K): CA 59.503 59.503 59.956 -0.453 RESID 13 (K): CB 31.759 31.759 31.723 0.036 RESID 13 (K): H 8.249 8.249 8.418 -0.169 RESID 14 (D): N 119.048 119.048 119.955 -0.907 RESID 14 (D): HA 4.436 4.436 4.444 -0.008 RESID 14 (D): CA 57.917 57.917 56.998 0.919 RESID 14 (D): CB 41.312 41.312 40.174 1.138 RESID 14 (D): H 7.468 7.468 7.992 -0.524 RESID 15 (V): N 119.215 119.215 120.119 -0.904 RESID 15 (V): HA 3.283 3.283 3.559 -0.276 RESID 15 (V): CA 66.190 66.190 66.569 -0.378 RESID 15 (V): CB 31.196 31.196 31.066 0.130 RESID 15 (V): H 7.348 7.348 8.567 -1.219 RESID 16 (A): N 123.519 123.519 122.700 0.819 RESID 16 (A): HA 3.522 3.522 3.983 -0.461 RESID 16 (A): CA 55.722 55.722 55.293 0.429 RESID 16 (A): CB 18.193 18.193 18.033 0.160 RESID 16 (A): H 8.613 8.613 7.547 1.066 RESID 17 (L): N 116.821 116.821 119.205 -2.384 RESID 17 (L): HA 4.229 4.229 4.014 0.215 RESID 17 (L): CA 57.623 57.623 57.935 -0.312 RESID 17 (L): CB 42.225 42.225 41.913 0.312 RESID 17 (L): H 7.983 7.983 7.486 0.497 RESID 18 (K): N 118.736 118.736 120.511 -1.775 RESID 18 (K): HA 4.231 4.231 4.050 0.181 RESID 18 (K): CA 57.752 57.752 58.807 -1.055 RESID 18 (K): CB 32.371 32.371 32.753 -0.382 RESID 18 (K): H 7.283 7.283 7.778 -0.495 RESID 19 (A): N 119.015 119.015 119.384 -0.369 RESID 19 (A): HA 4.252 4.252 4.540 -0.288 RESID 19 (A): CA 52.361 52.361 51.164 1.197 RESID 19 (A): CB 19.463 19.463 18.707 0.756 RESID 19 (A): H 8.487 8.487 8.161 0.326 RESID 20 (K): N 116.342 116.342 116.125 0.217 RESID 20 (K): HA 4.016 4.016 3.877 0.139 RESID 20 (K): CA 57.243 57.243 57.859 -0.617 RESID 20 (K): CB 28.916 28.916 29.694 -0.778 RESID 20 (K): H 8.082 8.082 7.460 0.622 RESID 21 (V): N 110.142 110.142 117.915 -7.773 RESID 21 (V): HA 4.958 4.958 3.783 1.175 RESID 21 (V): CA 58.658 58.658 65.172 -6.514 RESID 21 (V): CB 35.556 35.556 32.336 3.220 RESID 21 (V): H 7.883 7.883 8.039 -0.156 RESID 22 (S): N 113.906 113.906 109.246 4.660 RESID 22 (S): HA 4.811 4.811 4.489 0.322 RESID 22 (S): CA 58.231 58.231 57.850 0.381 RESID 22 (S): CB 66.789 66.789 64.543 2.246 RESID 22 (S): H 8.595 8.595 7.704 0.891 RESID 23 (T): N 115.676 115.676 116.116 -0.440 RESID 23 (T): HA 3.606 3.606 4.198 -0.592 RESID 23 (T): CA 66.320 66.320 64.878 1.442 RESID 23 (T): CB 67.336 67.336 68.867 -1.531 RESID 23 (T): H 9.089 9.089 8.395 0.694 RESID 24 (A): N 123.102 123.102 123.632 -0.530 RESID 24 (A): HA 4.014 4.014 4.310 -0.296 RESID 24 (A): CA 55.265 55.265 54.815 0.450 RESID 24 (A): CB 20.094 20.094 18.414 1.680 RESID 24 (A): H 8.129 8.129 8.038 0.091 RESID 25 (T): N 116.321 116.321 112.578 3.743 RESID 25 (T): HA 4.039 4.039 3.877 0.162 RESID 25 (T): CA 65.349 65.349 65.180 0.169 RESID 25 (T): CB 67.245 67.245 68.248 -1.003 RESID 25 (T): H 7.390 7.390 7.540 -0.150 RESID 26 (V): N 122.760 122.760 120.125 2.635 RESID 26 (V): HA 3.509 3.509 3.718 -0.209 RESID 26 (V): CA 67.336 67.336 65.420 1.916 RESID 26 (V): CB 31.198 31.198 31.518 -0.320 RESID 26 (V): H 7.614 7.614 7.693 -0.079 RESID 27 (S): N 112.158 112.158 113.734 -1.576 RESID 27 (S): HA 4.065 4.065 4.277 -0.212 RESID 27 (S): CA 61.349 61.349 60.640 0.709 RESID 27 (S): CB 63.624 63.624 63.014 0.610 RESID 27 (S): H 7.895 7.895 7.428 0.467 RESID 28 (R): N 116.779 116.779 121.405 -4.626 RESID 28 (R): HA 4.013 4.013 4.250 -0.237 RESID 28 (R): CA 59.427 59.427 57.955 1.472 RESID 28 (R): CB 30.996 30.996 30.101 0.895 RESID 28 (R): H 8.319 8.319 8.256 0.063 RESID 29 (A): N 119.548 119.548 123.309 -3.761 RESID 29 (A): HA 3.746 3.746 4.157 -0.411 RESID 29 (A): CA 55.493 55.493 54.726 0.767 RESID 29 (A): CB 19.029 19.029 18.160 0.869 RESID 29 (A): H 8.902 8.902 8.175 0.727 RESID 30 (L): N 111.307 111.307 116.609 -5.302 RESID 30 (L): HA 4.424 4.424 4.265 0.159 RESID 30 (L): CA 56.208 56.208 56.033 0.175 RESID 30 (L): CB 42.127 42.127 42.210 -0.083 RESID 30 (L): H 7.700 7.700 7.548 0.152 RESID 31 (M): N 115.468 115.468 117.449 -1.981 RESID 31 (M): HA 4.825 4.825 4.525 0.300 RESID 31 (M): CA 55.300 55.300 55.982 -0.682 RESID 31 (M): CB 33.251 33.251 35.075 -1.824 RESID 31 (M): H 8.460 8.460 8.204 0.256 RESID 32 (N): N 119.569 119.569 117.512 2.057 RESID 32 (N): HA 5.169 5.169 5.073 0.096 RESID 32 (N): CA 51.669 51.669 52.399 -0.730 RESID 32 (N): CB 39.539 39.539 40.173 -0.634 RESID 32 (N): H 9.133 9.133 8.761 0.372 RESID 33 (P): CA 65.675 65.675 62.802 2.873 RESID 33 (P): CB 31.780 31.780 30.531 1.249 RESID 34 (D): N 117.175 117.175 120.584 -3.409 RESID 34 (D): HA 4.570 4.570 4.832 -0.262 RESID 34 (D): CA 56.236 56.236 53.871 2.365 RESID 34 (D): CB 40.220 40.220 41.567 -1.347 RESID 34 (D): H 8.434 8.434 8.158 0.276 RESID 35 (K): N 116.009 116.009 119.687 -3.678 RESID 35 (K): HA 4.442 4.442 4.452 -0.010 RESID 35 (K): CA 55.712 55.712 56.108 -0.396 RESID 35 (K): CB 33.244 33.244 33.317 -0.073 RESID 35 (K): H 8.249 8.249 8.135 0.114 RESID 36 (V): N 117.508 117.508 120.362 -2.854 RESID 36 (V): HA 4.700 4.700 4.159 0.541 RESID 36 (V): CA 59.502 59.502 61.517 -2.015 RESID 36 (V): CB 34.664 34.664 32.361 2.303 RESID 36 (V): H 7.700 7.700 7.590 0.110 RESID 37 (S): N 122.108 122.108 121.967 0.141 RESID 37 (S): HA 4.569 4.569 4.240 0.329 RESID 37 (S): CA 58.772 58.772 58.602 0.170 RESID 37 (S): CB 64.477 64.477 64.708 -0.231 RESID 37 (S): H 9.396 9.396 8.439 0.957 RESID 38 (Q): N 123.940 123.940 127.265 -3.325 RESID 38 (Q): HA 3.928 3.928 3.926 0.002 RESID 38 (Q): CA 60.110 60.110 59.729 0.381 RESID 38 (Q): CB 28.550 28.550 28.560 -0.010 RESID 38 (Q): H 9.092 9.092 8.907 0.185 RESID 39 (A): N 120.401 120.401 120.121 0.280 RESID 39 (A): HA 4.212 4.212 4.067 0.145 RESID 39 (A): CA 55.390 55.390 55.766 -0.376 RESID 39 (A): CB 18.265 18.265 17.566 0.699 RESID 39 (A): H 8.751 8.751 8.418 0.333 RESID 40 (T): N 118.611 118.611 114.994 3.617 RESID 40 (T): HA 3.852 3.852 3.993 -0.141 RESID 40 (T): CA 66.035 66.035 66.077 -0.042 RESID 40 (T): CB 67.088 67.088 67.957 -0.869 RESID 40 (T): H 7.734 7.734 8.165 -0.431 RESID 41 (R): N 123.857 123.857 122.191 1.666 RESID 41 (R): HA 3.710 3.710 4.015 -0.305 RESID 41 (R): CA 61.076 61.076 59.838 1.238 RESID 41 (R): CB 30.000 30.000 30.162 -0.162 RESID 41 (R): H 9.001 9.001 8.607 0.394 RESID 42 (N): N 116.571 116.571 117.901 -1.330 RESID 42 (N): HA 4.543 4.543 4.513 0.030 RESID 42 (N): CA 56.507 56.507 55.686 0.821 RESID 42 (N): CB 38.438 38.438 38.046 0.392 RESID 42 (N): H 8.246 8.246 8.102 0.144 RESID 43 (R): N 120.250 120.250 121.260 -1.010 RESID 43 (R): HA 4.163 4.163 4.131 0.032 RESID 43 (R): CA 59.990 59.990 58.772 1.218 RESID 43 (R): CB 31.013 31.013 29.999 1.014 RESID 43 (R): H 7.768 7.768 7.799 -0.031 RESID 44 (V): N 120.650 120.650 120.025 0.625 RESID 44 (V): HA 3.383 3.383 3.497 -0.114 RESID 44 (V): CA 67.364 67.364 66.930 0.434 RESID 44 (V): CB 31.349 31.349 31.604 -0.255 RESID 44 (V): H 8.491 8.491 7.882 0.609 RESID 45 (E): N 120.047 120.047 119.566 0.481 RESID 45 (E): HA 3.877 3.877 3.887 -0.010 RESID 45 (E): CA 60.673 60.673 59.906 0.767 RESID 45 (E): CB 29.574 29.574 29.394 0.180 RESID 45 (E): H 8.735 8.735 7.844 0.891 RESID 46 (K): N 118.694 118.694 118.863 -0.169 RESID 46 (K): HA 4.065 4.065 4.111 -0.046 RESID 46 (K): CA 59.819 59.819 58.984 0.835 RESID 46 (K): CB 32.777 32.777 32.588 0.189 RESID 46 (K): H 7.872 7.872 7.536 0.336 RESID 47 (A): N 121.621 121.621 120.611 1.010 RESID 47 (A): HA 4.253 4.253 4.395 -0.142 RESID 47 (A): CA 54.980 54.980 54.420 0.560 RESID 47 (A): CB 19.965 19.965 18.341 1.624 RESID 47 (A): H 7.783 7.783 8.293 -0.510 RESID 48 (A): N 119.361 119.361 121.772 -2.411 RESID 48 (A): HA 4.116 4.116 4.152 -0.036 RESID 48 (A): CA 55.622 55.622 54.801 0.821 RESID 48 (A): CB 17.474 17.474 18.580 -1.106 RESID 48 (A): H 9.076 9.076 8.432 0.644 RESID 49 (R): N 118.174 118.174 118.626 -0.452 RESID 49 (R): HA 4.324 4.324 4.011 0.313 RESID 49 (R): CA 59.181 59.181 59.558 -0.377 RESID 49 (R): CB 30.215 30.215 30.127 0.088 RESID 49 (R): H 7.892 7.892 7.786 0.106 RESID 50 (E): N 120.244 120.244 119.980 0.264 RESID 50 (E): HA 4.106 4.106 4.052 0.054 RESID 50 (E): CA 59.750 59.750 59.036 0.714 RESID 50 (E): CB 30.001 30.001 29.456 0.545 RESID 50 (E): H 8.139 8.139 7.740 0.399 RESID 51 (V): N 110.036 110.036 116.602 -6.566 RESID 51 (V): HA 4.458 4.458 4.033 0.425 RESID 51 (V): CA 61.387 61.387 62.108 -0.721 RESID 51 (V): CB 32.065 32.065 31.858 0.206 RESID 51 (V): H 8.009 8.009 7.419 0.590 RESID 52 (G): N 109.506 109.506 107.665 1.841 RESID 52 (G): CA 46.210 46.210 45.905 0.305 RESID 52 (G): H 7.667 7.667 7.634 0.033 RESID 53 (Y): N 121.583 121.583 119.705 1.878 RESID 53 (Y): HA 4.188 4.188 4.678 -0.490 RESID 53 (Y): CA 59.662 59.662 57.569 2.093 RESID 53 (Y): CB 40.254 40.254 41.916 -1.662 RESID 53 (Y): H 8.407 8.407 8.079 0.328 RESID 54 (L): N 127.249 127.249 117.158 10.091 RESID 54 (L): HA 4.679 4.679 4.962 -0.283 RESID 54 (L): CA 51.477 51.477 52.783 -1.306 RESID 54 (L): CB 43.457 43.457 41.389 2.068 RESID 54 (L): H 7.384 7.384 8.336 -0.952 N HA C CA CB H RESID 11 (T): -2.257 0.559 ----- -0.950 1.113 1.127 RESID 12 (M): -3.151 0.973 ----- 2.379 -0.036 1.138 RESID 13 (K): 1.545 0.051 ----- -0.453 0.036 -0.169 RESID 14 (D): -0.907 -0.008 ----- 0.919 1.138 -0.524 RESID 15 (V): -0.904 -0.276 ----- -0.378 0.130 -1.219 RESID 16 (A): 0.819 -0.461 ----- 0.429 0.160 1.066 RESID 17 (L): -2.384 0.215 ----- -0.312 0.312 0.497 RESID 18 (K): -1.775 0.181 ----- -1.055 -0.382 -0.495 RESID 19 (A): -0.369 -0.288 ----- 1.197 0.756 0.326 RESID 20 (K): 0.217 0.139 ----- -0.617 -0.778 0.622 RESID 21 (V): -7.773 1.175 ----- -6.514 3.220 -0.156 RESID 22 (S): 4.660 0.322 ----- 0.381 2.246 0.891 RESID 23 (T): -0.440 -0.592 ----- 1.442 -1.531 0.694 RESID 24 (A): -0.530 -0.296 ----- 0.450 1.680 0.091 RESID 25 (T): 3.743 0.162 ----- 0.169 -1.003 -0.150 RESID 26 (V): 2.635 -0.209 ----- 1.916 -0.320 -0.079 RESID 27 (S): -1.576 -0.212 ----- 0.709 0.610 0.467 RESID 28 (R): -4.626 -0.237 ----- 1.472 0.895 0.063 RESID 29 (A): -3.761 -0.411 ----- 0.767 0.869 0.727 RESID 30 (L): -5.302 0.159 ----- 0.175 -0.083 0.152 RESID 31 (M): -1.981 0.300 ----- -0.682 -1.824 0.256 RESID 32 (N): 2.057 0.096 ----- -0.730 -0.634 0.372 RESID 33 (P): ----- ----- ----- 2.873 1.249 ----- RESID 34 (D): -3.409 -0.262 ----- 2.365 -1.347 0.276 RESID 35 (K): -3.678 -0.010 ----- -0.396 -0.073 0.114 RESID 36 (V): -2.854 0.541 ----- -2.015 2.303 0.110 RESID 37 (S): 0.141 0.329 ----- 0.170 -0.231 0.957 RESID 38 (Q): -3.325 0.002 ----- 0.381 -0.010 0.185 RESID 39 (A): 0.280 0.145 ----- -0.376 0.699 0.333 RESID 40 (T): 3.617 -0.141 ----- -0.042 -0.869 -0.431 RESID 41 (R): 1.666 -0.305 ----- 1.238 -0.162 0.394 RESID 42 (N): -1.330 0.030 ----- 0.821 0.392 0.144 RESID 43 (R): -1.010 0.032 ----- 1.218 1.014 -0.031 RESID 44 (V): 0.625 -0.114 ----- 0.434 -0.255 0.609 RESID 45 (E): 0.481 -0.010 ----- 0.767 0.180 0.891 RESID 46 (K): -0.169 -0.046 ----- 0.835 0.189 0.336 RESID 47 (A): 1.010 -0.142 ----- 0.560 1.624 -0.510 RESID 48 (A): -2.411 -0.036 ----- 0.821 -1.106 0.644 RESID 49 (R): -0.452 0.313 ----- -0.377 0.088 0.106 RESID 50 (E): 0.264 0.054 ----- 0.714 0.545 0.399 RESID 51 (V): -6.566 0.425 ----- -0.721 0.206 0.590 RESID 52 (G): 1.841 ----- ----- 0.305 ----- 0.033 RESID 53 (Y): 1.878 -0.490 ----- 2.093 -1.662 0.328 RESID 54 (L): 10.091 -0.283 ----- -1.306 2.068 -0.952 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 44 Average Difference: 0.568 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 45 Average Difference: -0.054 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 45 Average Difference: -0.255 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 44 Average Difference: -0.272 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 44 Average Difference: -0.231 +/- 0.516 ppm