For BMRB entry 18946: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.868 -0.154 RESID 2 (C): C 173.194 173.194 172.934 0.260 RESID 2 (C): CA 54.527 54.527 57.732 -3.205 RESID 2 (C): CB 42.266 42.266 31.372 10.894 RESID 3 (N): N 118.989 118.989 117.902 1.087 RESID 3 (N): HA 5.231 5.231 5.032 0.199 RESID 3 (N): C 175.422 175.422 173.748 1.674 RESID 3 (N): CA 52.515 52.515 52.629 -0.114 RESID 3 (N): CB 39.858 39.858 41.723 -1.865 RESID 3 (N): H 9.165 9.165 8.509 0.656 RESID 4 (S): N 118.061 118.061 115.600 2.461 RESID 4 (S): HA 4.368 4.368 4.736 -0.368 RESID 4 (S): C 174.380 174.380 173.552 0.828 RESID 4 (S): CA 58.144 58.144 56.577 1.567 RESID 4 (S): CB 64.959 64.959 66.004 -1.045 RESID 4 (S): H 8.840 8.840 8.447 0.393 RESID 5 (K): N 123.179 123.179 121.048 2.131 RESID 5 (K): HA 3.793 3.793 4.010 -0.217 RESID 5 (K): C 176.787 176.787 177.952 -1.165 RESID 5 (K): CA 57.710 57.710 58.285 -0.575 RESID 5 (K): CB 32.685 32.685 32.649 0.036 RESID 5 (K): H 8.570 8.570 8.750 -0.180 RESID 6 (G): N 113.621 113.621 114.645 -1.024 RESID 6 (G): C 173.787 173.787 174.496 -0.709 RESID 6 (G): CA 44.885 44.885 45.793 -0.908 RESID 6 (G): H 9.218 9.218 8.658 0.560 RESID 7 (T): N 117.669 117.669 118.381 -0.712 RESID 7 (T): HA 4.470 4.470 4.716 -0.246 RESID 7 (T): C 175.386 175.386 172.475 2.911 RESID 7 (T): CA 61.528 61.528 60.092 1.436 RESID 7 (T): CB 70.004 70.004 69.776 0.228 RESID 7 (T): H 7.693 7.693 7.540 0.153 RESID 8 (P): HA 4.846 4.846 5.125 -0.279 RESID 8 (P): CA 63.715 63.715 62.292 1.423 RESID 8 (P): CB 32.544 32.544 32.258 0.286 RESID 9 (C): N 117.953 117.953 118.462 -0.509 RESID 9 (C): HA 4.981 4.981 4.832 0.149 RESID 9 (C): C 172.530 172.530 173.767 -1.237 RESID 9 (C): CA 53.720 53.720 57.169 -3.449 RESID 9 (C): CB 48.546 48.546 30.959 17.587 RESID 9 (C): H 8.053 8.053 8.633 -0.580 RESID 10 (T): N 113.269 113.269 113.637 -0.368 RESID 10 (T): HA 4.229 4.229 4.428 -0.199 RESID 10 (T): C 173.661 173.661 173.907 -0.246 RESID 10 (T): CA 63.650 63.650 62.844 0.806 RESID 10 (T): CB 70.040 70.040 69.511 0.529 RESID 10 (T): H 9.547 9.547 8.443 1.104 RESID 11 (N): N 120.288 120.288 118.165 2.123 RESID 11 (N): HA 4.844 4.844 4.880 -0.036 RESID 11 (N): C 174.703 174.703 175.163 -0.460 RESID 11 (N): CA 52.019 52.019 52.479 -0.460 RESID 11 (N): CB 42.021 42.021 41.526 0.495 RESID 11 (N): H 8.256 8.256 7.561 0.695 RESID 12 (A): N 124.008 124.008 123.374 0.634 RESID 12 (A): HA 3.605 3.605 4.041 -0.436 RESID 12 (A): C 178.484 178.484 179.086 -0.602 RESID 12 (A): CA 55.905 55.905 54.403 1.502 RESID 12 (A): CB 18.819 18.819 18.470 0.349 RESID 12 (A): H 8.720 8.720 8.681 0.039 RESID 13 (D): N 114.276 114.276 117.209 -2.933 RESID 13 (D): HA 4.361 4.361 4.337 0.024 RESID 13 (D): C 177.288 177.288 177.523 -0.235 RESID 13 (D): CA 55.785 55.785 56.938 -1.153 RESID 13 (D): CB 39.745 39.745 40.717 -0.972 RESID 13 (D): H 8.271 8.271 8.595 -0.324 RESID 14 (E): N 116.666 116.666 117.034 -0.368 RESID 14 (E): HA 4.214 4.214 4.182 0.032 RESID 14 (E): C 177.726 177.726 175.702 2.024 RESID 14 (E): CA 57.161 57.161 57.964 -0.803 RESID 14 (E): CB 31.897 31.897 29.927 1.970 RESID 14 (E): H 7.521 7.521 7.647 -0.126 RESID 15 (C): N 117.891 117.891 117.458 0.433 RESID 15 (C): HA 5.115 5.115 4.704 0.411 RESID 15 (C): C 176.361 176.361 176.641 -0.280 RESID 15 (C): CA 53.135 53.135 58.627 -5.492 RESID 15 (C): CB 38.011 38.011 27.232 10.779 RESID 15 (C): H 7.896 7.896 8.119 -0.223 RESID 16 (C): N 127.154 127.154 124.663 2.491 RESID 16 (C): HA 4.512 4.512 4.196 0.316 RESID 16 (C): C 176.428 176.428 176.431 -0.003 RESID 16 (C): CA 56.768 56.768 62.432 -5.664 RESID 16 (C): CB 38.457 38.457 26.701 11.757 RESID 16 (C): H 9.801 9.801 8.920 0.881 RESID 17 (G): N 107.375 107.375 105.712 1.663 RESID 17 (G): C 175.703 175.703 174.438 1.265 RESID 17 (G): CA 45.462 45.462 45.241 0.221 RESID 17 (G): H 9.092 9.092 8.357 0.735 RESID 18 (G): N 104.733 104.733 107.985 -3.252 RESID 18 (G): C 173.192 173.192 173.800 -0.608 RESID 18 (G): CA 45.942 45.942 44.909 1.033 RESID 18 (G): H 7.602 7.602 7.684 -0.082 RESID 19 (K): N 117.332 117.332 118.023 -0.691 RESID 19 (K): HA 4.611 4.611 4.431 0.180 RESID 19 (K): C 174.052 174.052 174.885 -0.833 RESID 19 (K): CA 54.913 54.913 55.346 -0.434 RESID 19 (K): CB 35.238 35.238 33.594 1.644 RESID 19 (K): H 7.561 7.561 8.043 -0.482 RESID 20 (C): N 124.545 124.545 121.249 3.296 RESID 20 (C): HA 4.888 4.888 5.170 -0.282 RESID 20 (C): C 172.653 172.653 173.889 -1.236 RESID 20 (C): CA 55.450 55.450 57.517 -2.067 RESID 20 (C): CB 41.038 41.038 26.163 14.875 RESID 20 (C): H 8.750 8.750 8.324 0.426 RESID 21 (A): N 129.652 129.652 131.079 -1.427 RESID 21 (A): HA 4.571 4.571 4.385 0.186 RESID 21 (A): C 176.192 176.192 174.735 1.457 RESID 21 (A): CA 51.185 51.185 51.443 -0.258 RESID 21 (A): CB 22.948 22.948 21.129 1.819 RESID 21 (A): H 8.425 8.425 8.783 -0.358 RESID 22 (Y): N 119.615 119.615 119.059 0.556 RESID 22 (Y): HA 4.586 4.586 4.838 -0.252 RESID 22 (Y): C 175.973 175.973 175.544 0.429 RESID 22 (Y): CA 59.127 59.127 55.958 3.169 RESID 22 (Y): CB 38.138 38.138 39.224 -1.086 RESID 22 (Y): H 8.260 8.260 7.809 0.451 RESID 23 (N): N 122.652 122.652 123.056 -0.404 RESID 23 (N): HA 4.662 4.662 5.042 -0.380 RESID 23 (N): C 175.296 175.296 173.985 1.311 RESID 23 (N): CA 53.357 53.357 53.439 -0.082 RESID 23 (N): CB 38.989 38.989 38.865 0.124 RESID 23 (N): H 8.761 8.761 9.115 -0.354 RESID 24 (V): N 120.619 120.619 121.116 -0.497 RESID 24 (V): HA 4.076 4.076 4.550 -0.474 RESID 24 (V): C 176.445 176.445 175.976 0.469 RESID 24 (V): CA 62.851 62.851 60.658 2.193 RESID 24 (V): CB 32.307 32.307 34.345 -2.038 RESID 24 (V): H 8.222 8.222 8.106 0.116 RESID 25 (W): N 122.870 122.870 122.089 0.781 RESID 25 (W): HA 4.477 4.477 4.922 -0.445 RESID 25 (W): C 176.192 176.192 175.592 0.600 RESID 25 (W): CA 58.344 58.344 57.486 0.858 RESID 25 (W): CB 28.650 28.650 29.733 -1.083 RESID 25 (W): H 7.974 7.974 8.006 -0.032 RESID 26 (N): N 117.371 117.371 118.757 -1.386 RESID 26 (N): HA 4.492 4.492 4.596 -0.104 RESID 26 (N): C 174.308 174.308 174.164 0.144 RESID 26 (N): CA 52.441 52.441 52.678 -0.237 RESID 26 (N): CB 37.444 37.444 38.584 -1.140 RESID 26 (N): H 7.619 7.619 7.289 0.330 RESID 27 (C): N 119.596 119.596 119.756 -0.160 RESID 27 (C): HA 4.592 4.592 4.544 0.048 RESID 27 (C): C 173.563 173.563 173.871 -0.308 RESID 27 (C): CA 56.965 56.965 56.984 -0.019 RESID 27 (C): CB 40.911 40.911 26.318 14.593 RESID 27 (C): H 7.747 7.747 7.687 0.060 RESID 28 (I): N 123.891 123.891 123.586 0.305 RESID 28 (I): HA 3.994 3.994 3.979 0.015 RESID 28 (I): C 176.495 176.495 176.484 0.011 RESID 28 (I): CA 61.032 61.032 62.025 -0.993 RESID 28 (I): CB 39.272 39.272 38.749 0.523 RESID 28 (I): H 8.296 8.296 7.690 0.606 RESID 29 (G): N 113.320 113.320 112.858 0.462 RESID 29 (G): C 174.844 174.844 174.866 -0.022 RESID 29 (G): CA 44.848 44.848 45.687 -0.839 RESID 29 (G): H 8.076 8.076 8.556 -0.480 RESID 30 (G): N 108.103 108.103 110.796 -2.693 RESID 30 (G): C 174.844 174.844 174.847 -0.003 RESID 30 (G): CA 46.215 46.215 44.277 1.938 RESID 30 (G): H 8.273 8.273 7.879 0.394 RESID 31 (G): N 109.158 109.158 107.555 1.603 RESID 31 (G): C 174.574 174.574 174.505 0.069 RESID 31 (G): CA 45.668 45.668 44.611 1.057 RESID 31 (G): H 8.457 8.457 8.165 0.292 RESID 32 (C): N 118.532 118.532 117.639 0.893 RESID 32 (C): HA 4.679 4.679 4.550 0.129 RESID 32 (C): C 174.111 174.111 174.443 -0.332 RESID 32 (C): CA 55.450 55.450 57.323 -1.873 RESID 32 (C): CB 42.316 42.316 29.398 12.918 RESID 32 (C): H 7.708 7.708 7.679 0.029 RESID 33 (S): N 117.584 117.584 117.750 -0.166 RESID 33 (S): HA 4.628 4.628 4.686 -0.058 RESID 33 (S): C 174.102 174.102 173.546 0.556 RESID 33 (S): CA 58.439 58.439 57.669 0.770 RESID 33 (S): CB 64.587 64.587 64.323 0.264 RESID 33 (S): H 8.559 8.559 8.509 0.050 RESID 34 (K): N 123.934 123.934 127.364 -3.430 RESID 34 (K): HA 4.162 4.162 4.476 -0.314 RESID 34 (K): C 177.288 177.288 176.194 1.094 RESID 34 (K): CA 57.327 57.327 56.640 0.687 RESID 34 (K): CB 34.576 34.576 32.948 1.628 RESID 34 (K): H 8.492 8.492 8.869 -0.377 RESID 35 (T): N 111.686 111.686 112.314 -0.628 RESID 35 (T): HA 5.011 5.011 5.112 -0.101 RESID 35 (T): C 175.979 175.979 174.215 1.764 RESID 35 (T): CA 60.111 60.111 60.084 0.027 RESID 35 (T): CB 74.169 74.169 71.759 2.410 RESID 35 (T): H 8.621 8.621 7.983 0.638 RESID 36 (C): N 120.499 120.499 120.010 0.489 RESID 36 (C): HA 5.365 5.365 5.206 0.159 RESID 36 (C): C 177.591 177.591 176.651 0.940 RESID 36 (C): CA 53.590 53.590 60.058 -6.468 RESID 36 (C): CB 36.183 36.183 29.138 7.045 RESID 36 (C): H 8.851 8.851 8.581 0.270 RESID 37 (G): N 112.382 112.382 110.600 1.782 RESID 37 (G): C 171.490 171.490 173.649 -2.159 RESID 37 (G): CA 45.204 45.204 45.477 -0.273 RESID 37 (G): H 8.725 8.725 8.513 0.212 N HA C CA CB H RESID 3 (N): 1.087 0.199 1.674 -0.114 -1.865 0.656 RESID 4 (S): 2.461 -0.368 0.828 1.567 -1.045 0.393 RESID 5 (K): 2.131 -0.217 -1.165 -0.575 0.036 -0.180 RESID 6 (G): -1.024 ----- -0.709 -0.908 ----- 0.560 RESID 7 (T): -0.712 -0.246 2.911 1.436 0.228 0.153 RESID 8 (P): ----- -0.279 ----- 1.423 0.286 ----- RESID 9 (C): -0.509 0.149 -1.237 -3.449 17.587 -0.580 RESID 10 (T): -0.368 -0.199 -0.246 0.806 0.529 1.104 RESID 11 (N): 2.123 -0.036 -0.460 -0.460 0.495 0.695 RESID 12 (A): 0.634 -0.436 -0.602 1.502 0.349 0.039 RESID 13 (D): -2.933 0.024 -0.235 -1.153 -0.972 -0.324 RESID 14 (E): -0.368 0.032 2.024 -0.803 1.970 -0.126 RESID 15 (C): 0.433 0.411 -0.280 -5.492 10.779 -0.223 RESID 16 (C): 2.491 0.316 -0.003 -5.664 11.757 0.881 RESID 17 (G): 1.663 ----- 1.265 0.221 ----- 0.735 RESID 18 (G): -3.252 ----- -0.608 1.033 ----- -0.082 RESID 19 (K): -0.691 0.180 -0.833 -0.434 1.644 -0.482 RESID 20 (C): 3.296 -0.282 -1.236 -2.067 14.875 0.426 RESID 21 (A): -1.427 0.186 1.457 -0.258 1.819 -0.358 RESID 22 (Y): 0.556 -0.252 0.429 3.169 -1.086 0.451 RESID 23 (N): -0.404 -0.380 1.311 -0.082 0.124 -0.354 RESID 24 (V): -0.497 -0.474 0.469 2.193 -2.038 0.116 RESID 25 (W): 0.781 -0.445 0.600 0.858 -1.083 -0.032 RESID 26 (N): -1.386 -0.104 0.144 -0.237 -1.140 0.330 RESID 27 (C): -0.160 0.048 -0.308 -0.019 14.593 0.060 RESID 28 (I): 0.305 0.015 0.011 -0.993 0.523 0.606 RESID 29 (G): 0.462 ----- -0.022 -0.839 ----- -0.480 RESID 30 (G): -2.693 ----- -0.003 1.938 ----- 0.394 RESID 31 (G): 1.603 ----- 0.069 1.057 ----- 0.292 RESID 32 (C): 0.893 0.129 -0.332 -1.873 12.918 0.029 RESID 33 (S): -0.166 -0.058 0.556 0.770 0.264 0.050 RESID 34 (K): -3.430 -0.314 1.094 0.687 1.628 -0.377 RESID 35 (T): -0.628 -0.101 1.764 0.027 2.410 0.638 RESID 36 (C): 0.489 0.159 0.940 -6.468 7.045 0.270 RESID 37 (G): 1.782 ----- -2.159 -0.273 ----- 0.212 DATA CS_STAT_INFO N RMS: 1.630 ppm Count: 34 Average Difference: -0.075 +/- 1.652 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 43 Average Difference: 0.013 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 35 Average Difference: -0.211 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 2.183 ppm Count: 36 Average Difference: 0.463 +/- 2.164 ppm DATA CS_STAT_INFO CB RMS: 6.863 ppm Count: 29 Average Difference: -3.570 +/- 5.965 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 34 Average Difference: -0.161 +/- 0.430 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.651 0.063 RESID 2 (C): C 173.194 173.194 172.996 0.198 RESID 2 (C): CA 54.527 54.527 58.390 -3.863 RESID 2 (C): CB 42.266 42.266 28.969 13.297 RESID 3 (N): N 118.989 118.989 118.510 0.479 RESID 3 (N): HA 5.231 5.231 5.044 0.187 RESID 3 (N): C 175.422 175.422 174.048 1.374 RESID 3 (N): CA 52.515 52.515 52.725 -0.210 RESID 3 (N): CB 39.858 39.858 42.030 -2.172 RESID 3 (N): H 9.165 9.165 8.478 0.687 RESID 4 (S): N 118.061 118.061 114.893 3.168 RESID 4 (S): HA 4.368 4.368 4.741 -0.373 RESID 4 (S): C 174.380 174.380 173.846 0.534 RESID 4 (S): CA 58.144 58.144 57.002 1.141 RESID 4 (S): CB 64.959 64.959 66.061 -1.102 RESID 4 (S): H 8.840 8.840 8.517 0.323 RESID 5 (K): N 123.179 123.179 122.199 0.980 RESID 5 (K): HA 3.793 3.793 3.852 -0.059 RESID 5 (K): C 176.787 176.787 177.747 -0.960 RESID 5 (K): CA 57.710 57.710 58.114 -0.404 RESID 5 (K): CB 32.685 32.685 32.592 0.093 RESID 5 (K): H 8.570 8.570 8.870 -0.300 RESID 6 (G): N 113.621 113.621 114.820 -1.199 RESID 6 (G): C 173.787 173.787 174.766 -0.979 RESID 6 (G): CA 44.885 44.885 45.569 -0.684 RESID 6 (G): H 9.218 9.218 8.586 0.632 RESID 7 (T): N 117.669 117.669 118.323 -0.654 RESID 7 (T): HA 4.470 4.470 4.767 -0.297 RESID 7 (T): C 175.386 175.386 172.514 2.872 RESID 7 (T): CA 61.528 61.528 60.067 1.461 RESID 7 (T): CB 70.004 70.004 69.855 0.149 RESID 7 (T): H 7.693 7.693 7.556 0.137 RESID 8 (P): HA 4.846 4.846 5.101 -0.255 RESID 8 (P): CA 63.715 63.715 62.379 1.336 RESID 8 (P): CB 32.544 32.544 32.251 0.293 RESID 9 (C): N 117.953 117.953 118.820 -0.867 RESID 9 (C): HA 4.981 4.981 4.786 0.195 RESID 9 (C): C 172.530 172.530 173.513 -0.983 RESID 9 (C): CA 53.720 53.720 57.251 -3.531 RESID 9 (C): CB 48.546 48.546 30.572 17.974 RESID 9 (C): H 8.053 8.053 8.448 -0.395 RESID 10 (T): N 113.269 113.269 113.810 -0.541 RESID 10 (T): HA 4.229 4.229 4.437 -0.208 RESID 10 (T): C 173.661 173.661 173.637 0.024 RESID 10 (T): CA 63.650 63.650 62.385 1.265 RESID 10 (T): CB 70.040 70.040 69.571 0.469 RESID 10 (T): H 9.547 9.547 8.482 1.065 RESID 11 (N): N 120.288 120.288 117.530 2.758 RESID 11 (N): HA 4.844 4.844 4.939 -0.095 RESID 11 (N): C 174.703 174.703 175.222 -0.519 RESID 11 (N): CA 52.019 52.019 52.560 -0.541 RESID 11 (N): CB 42.021 42.021 41.455 0.566 RESID 11 (N): H 8.256 8.256 7.547 0.709 RESID 12 (A): N 124.008 124.008 123.076 0.932 RESID 12 (A): HA 3.605 3.605 4.040 -0.435 RESID 12 (A): C 178.484 178.484 178.952 -0.468 RESID 12 (A): CA 55.905 55.905 54.405 1.500 RESID 12 (A): CB 18.819 18.819 18.402 0.417 RESID 12 (A): H 8.720 8.720 8.683 0.037 RESID 13 (D): N 114.276 114.276 117.406 -3.130 RESID 13 (D): HA 4.361 4.361 4.353 0.008 RESID 13 (D): C 177.288 177.288 177.444 -0.156 RESID 13 (D): CA 55.785 55.785 56.530 -0.745 RESID 13 (D): CB 39.745 39.745 40.476 -0.731 RESID 13 (D): H 8.271 8.271 8.596 -0.325 RESID 14 (E): N 116.666 116.666 117.210 -0.544 RESID 14 (E): HA 4.214 4.214 4.220 -0.006 RESID 14 (E): C 177.726 177.726 175.882 1.844 RESID 14 (E): CA 57.161 57.161 57.662 -0.501 RESID 14 (E): CB 31.897 31.897 29.939 1.958 RESID 14 (E): H 7.521 7.521 7.684 -0.163 RESID 15 (C): N 117.891 117.891 117.495 0.396 RESID 15 (C): HA 5.115 5.115 4.706 0.409 RESID 15 (C): C 176.361 176.361 176.635 -0.274 RESID 15 (C): CA 53.135 53.135 58.622 -5.487 RESID 15 (C): CB 38.011 38.011 27.263 10.748 RESID 15 (C): H 7.896 7.896 8.126 -0.230 RESID 16 (C): N 127.154 127.154 124.649 2.505 RESID 16 (C): HA 4.512 4.512 4.196 0.316 RESID 16 (C): C 176.428 176.428 176.443 -0.015 RESID 16 (C): CA 56.768 56.768 62.436 -5.668 RESID 16 (C): CB 38.457 38.457 26.696 11.761 RESID 16 (C): H 9.801 9.801 8.921 0.880 RESID 17 (G): N 107.375 107.375 105.749 1.626 RESID 17 (G): C 175.703 175.703 174.476 1.227 RESID 17 (G): CA 45.462 45.462 45.254 0.208 RESID 17 (G): H 9.092 9.092 8.356 0.736 RESID 18 (G): N 104.733 104.733 108.099 -3.366 RESID 18 (G): C 173.192 173.192 173.826 -0.634 RESID 18 (G): CA 45.942 45.942 44.935 1.007 RESID 18 (G): H 7.602 7.602 7.707 -0.105 RESID 19 (K): N 117.332 117.332 118.025 -0.693 RESID 19 (K): HA 4.611 4.611 4.463 0.148 RESID 19 (K): C 174.052 174.052 174.917 -0.865 RESID 19 (K): CA 54.913 54.913 55.349 -0.436 RESID 19 (K): CB 35.238 35.238 33.591 1.647 RESID 19 (K): H 7.561 7.561 8.077 -0.516 RESID 20 (C): N 124.545 124.545 121.573 2.972 RESID 20 (C): HA 4.888 4.888 5.247 -0.359 RESID 20 (C): C 172.653 172.653 173.539 -0.886 RESID 20 (C): CA 55.450 55.450 57.426 -1.976 RESID 20 (C): CB 41.038 41.038 26.702 14.336 RESID 20 (C): H 8.750 8.750 8.342 0.408 RESID 21 (A): N 129.652 129.652 130.751 -1.099 RESID 21 (A): HA 4.571 4.571 4.373 0.198 RESID 21 (A): C 176.192 176.192 174.667 1.525 RESID 21 (A): CA 51.185 51.185 51.573 -0.388 RESID 21 (A): CB 22.948 22.948 21.543 1.405 RESID 21 (A): H 8.425 8.425 8.792 -0.367 RESID 22 (Y): N 119.615 119.615 119.155 0.460 RESID 22 (Y): HA 4.586 4.586 4.842 -0.256 RESID 22 (Y): C 175.973 175.973 175.564 0.409 RESID 22 (Y): CA 59.127 59.127 55.963 3.164 RESID 22 (Y): CB 38.138 38.138 39.190 -1.052 RESID 22 (Y): H 8.260 8.260 7.813 0.447 RESID 23 (N): N 122.652 122.652 122.845 -0.193 RESID 23 (N): HA 4.662 4.662 5.034 -0.372 RESID 23 (N): C 175.296 175.296 173.947 1.349 RESID 23 (N): CA 53.357 53.357 53.363 -0.006 RESID 23 (N): CB 38.989 38.989 38.872 0.117 RESID 23 (N): H 8.761 8.761 9.060 -0.299 RESID 24 (V): N 120.619 120.619 121.182 -0.563 RESID 24 (V): HA 4.076 4.076 4.558 -0.482 RESID 24 (V): C 176.445 176.445 175.862 0.583 RESID 24 (V): CA 62.851 62.851 60.830 2.021 RESID 24 (V): CB 32.307 32.307 34.099 -1.792 RESID 24 (V): H 8.222 8.222 8.218 0.004 RESID 25 (W): N 122.870 122.870 122.346 0.524 RESID 25 (W): HA 4.477 4.477 4.962 -0.485 RESID 25 (W): C 176.192 176.192 175.639 0.553 RESID 25 (W): CA 58.344 58.344 57.480 0.864 RESID 25 (W): CB 28.650 28.650 29.637 -0.987 RESID 25 (W): H 7.974 7.974 8.044 -0.070 RESID 26 (N): N 117.371 117.371 118.771 -1.400 RESID 26 (N): HA 4.492 4.492 4.616 -0.124 RESID 26 (N): C 174.308 174.308 174.193 0.115 RESID 26 (N): CA 52.441 52.441 52.724 -0.283 RESID 26 (N): CB 37.444 37.444 38.679 -1.235 RESID 26 (N): H 7.619 7.619 7.314 0.305 RESID 27 (C): N 119.596 119.596 119.750 -0.154 RESID 27 (C): HA 4.592 4.592 4.551 0.041 RESID 27 (C): C 173.563 173.563 173.871 -0.308 RESID 27 (C): CA 56.965 56.965 56.996 -0.031 RESID 27 (C): CB 40.911 40.911 26.356 14.555 RESID 27 (C): H 7.747 7.747 7.693 0.054 RESID 28 (I): N 123.891 123.891 123.531 0.360 RESID 28 (I): HA 3.994 3.994 3.982 0.012 RESID 28 (I): C 176.495 176.495 176.503 -0.008 RESID 28 (I): CA 61.032 61.032 62.032 -1.000 RESID 28 (I): CB 39.272 39.272 38.742 0.530 RESID 28 (I): H 8.296 8.296 7.683 0.613 RESID 29 (G): N 113.320 113.320 112.874 0.446 RESID 29 (G): C 174.844 174.844 174.880 -0.036 RESID 29 (G): CA 44.848 44.848 45.696 -0.848 RESID 29 (G): H 8.076 8.076 8.564 -0.488 RESID 30 (G): N 108.103 108.103 110.768 -2.665 RESID 30 (G): C 174.844 174.844 174.844 0.000 RESID 30 (G): CA 46.215 46.215 44.290 1.925 RESID 30 (G): H 8.273 8.273 7.882 0.391 RESID 31 (G): N 109.158 109.158 107.251 1.907 RESID 31 (G): C 174.574 174.574 174.437 0.137 RESID 31 (G): CA 45.668 45.668 44.676 0.992 RESID 31 (G): H 8.457 8.457 8.157 0.300 RESID 32 (C): N 118.532 118.532 117.611 0.921 RESID 32 (C): HA 4.679 4.679 4.557 0.122 RESID 32 (C): C 174.111 174.111 174.432 -0.321 RESID 32 (C): CA 55.450 55.450 57.228 -1.778 RESID 32 (C): CB 42.316 42.316 29.643 12.673 RESID 32 (C): H 7.708 7.708 7.678 0.030 RESID 33 (S): N 117.584 117.584 117.626 -0.042 RESID 33 (S): HA 4.628 4.628 4.670 -0.042 RESID 33 (S): C 174.102 174.102 173.766 0.336 RESID 33 (S): CA 58.439 58.439 57.854 0.585 RESID 33 (S): CB 64.587 64.587 64.472 0.115 RESID 33 (S): H 8.559 8.559 8.485 0.074 RESID 34 (K): N 123.934 123.934 127.341 -3.407 RESID 34 (K): HA 4.162 4.162 4.485 -0.323 RESID 34 (K): C 177.288 177.288 176.134 1.154 RESID 34 (K): CA 57.327 57.327 56.569 0.758 RESID 34 (K): CB 34.576 34.576 33.328 1.248 RESID 34 (K): H 8.492 8.492 8.859 -0.367 RESID 35 (T): N 111.686 111.686 111.489 0.197 RESID 35 (T): HA 5.011 5.011 5.143 -0.132 RESID 35 (T): C 175.979 175.979 174.395 1.584 RESID 35 (T): CA 60.111 60.111 59.937 0.174 RESID 35 (T): CB 74.169 74.169 72.128 2.041 RESID 35 (T): H 8.621 8.621 7.929 0.692 RESID 36 (C): N 120.499 120.499 120.421 0.078 RESID 36 (C): HA 5.365 5.365 5.212 0.153 RESID 36 (C): C 177.591 177.591 176.688 0.903 RESID 36 (C): CA 53.590 53.590 60.023 -6.434 RESID 36 (C): CB 36.183 36.183 28.845 7.338 RESID 36 (C): H 8.851 8.851 8.612 0.239 RESID 37 (G): N 112.382 112.382 109.770 2.612 RESID 37 (G): C 171.490 171.490 172.766 -1.276 RESID 37 (G): CA 45.204 45.204 45.309 -0.105 RESID 37 (G): H 8.725 8.725 8.518 0.207 N HA C CA CB H RESID 3 (N): 0.479 0.187 1.374 -0.210 -2.172 0.687 RESID 4 (S): 3.168 -0.373 0.534 1.141 -1.102 0.323 RESID 5 (K): 0.980 -0.059 -0.960 -0.404 0.093 -0.300 RESID 6 (G): -1.199 ----- -0.979 -0.684 ----- 0.632 RESID 7 (T): -0.654 -0.297 2.872 1.461 0.149 0.137 RESID 8 (P): ----- -0.255 ----- 1.336 0.293 ----- RESID 9 (C): -0.867 0.195 -0.983 -3.531 17.974 -0.395 RESID 10 (T): -0.541 -0.208 0.024 1.265 0.469 1.065 RESID 11 (N): 2.758 -0.095 -0.519 -0.541 0.566 0.709 RESID 12 (A): 0.932 -0.435 -0.468 1.500 0.417 0.037 RESID 13 (D): -3.130 0.008 -0.156 -0.745 -0.731 -0.325 RESID 14 (E): -0.544 -0.006 1.844 -0.501 1.958 -0.163 RESID 15 (C): 0.396 0.409 -0.274 -5.487 10.748 -0.230 RESID 16 (C): 2.505 0.316 -0.015 -5.668 11.761 0.880 RESID 17 (G): 1.626 ----- 1.227 0.208 ----- 0.736 RESID 18 (G): -3.366 ----- -0.634 1.007 ----- -0.105 RESID 19 (K): -0.693 0.148 -0.865 -0.436 1.647 -0.516 RESID 20 (C): 2.972 -0.359 -0.886 -1.976 14.336 0.408 RESID 21 (A): -1.099 0.198 1.525 -0.388 1.405 -0.367 RESID 22 (Y): 0.460 -0.256 0.409 3.164 -1.052 0.447 RESID 23 (N): -0.193 -0.372 1.349 -0.006 0.117 -0.299 RESID 24 (V): -0.563 -0.482 0.583 2.021 -1.792 0.004 RESID 25 (W): 0.524 -0.485 0.553 0.864 -0.987 -0.070 RESID 26 (N): -1.400 -0.124 0.115 -0.283 -1.235 0.305 RESID 27 (C): -0.154 0.041 -0.308 -0.031 14.555 0.054 RESID 28 (I): 0.360 0.012 -0.008 -1.000 0.530 0.613 RESID 29 (G): 0.446 ----- -0.036 -0.848 ----- -0.488 RESID 30 (G): -2.665 ----- 0.000 1.925 ----- 0.391 RESID 31 (G): 1.907 ----- 0.137 0.992 ----- 0.300 RESID 32 (C): 0.921 0.122 -0.321 -1.778 12.673 0.030 RESID 33 (S): -0.042 -0.042 0.336 0.585 0.115 0.074 RESID 34 (K): -3.407 -0.323 1.154 0.758 1.248 -0.367 RESID 35 (T): 0.197 -0.132 1.584 0.174 2.041 0.692 RESID 36 (C): 0.078 0.153 0.903 -6.434 7.338 0.239 RESID 37 (G): 2.612 ----- -1.276 -0.105 ----- 0.207 DATA CS_STAT_INFO N RMS: 1.688 ppm Count: 34 Average Difference: -0.082 +/- 1.711 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 43 Average Difference: 0.015 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 35 Average Difference: -0.230 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 2.190 ppm Count: 36 Average Difference: 0.459 +/- 2.172 ppm DATA CS_STAT_INFO CB RMS: 6.983 ppm Count: 29 Average Difference: -3.609 +/- 6.084 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 34 Average Difference: -0.157 +/- 0.429 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.707 0.007 RESID 2 (C): C 173.194 173.194 172.724 0.470 RESID 2 (C): CA 54.527 54.527 58.561 -4.034 RESID 2 (C): CB 42.266 42.266 29.764 12.502 RESID 3 (N): N 118.989 118.989 118.639 0.350 RESID 3 (N): HA 5.231 5.231 5.075 0.156 RESID 3 (N): C 175.422 175.422 173.574 1.848 RESID 3 (N): CA 52.515 52.515 52.682 -0.167 RESID 3 (N): CB 39.858 39.858 42.179 -2.321 RESID 3 (N): H 9.165 9.165 8.541 0.624 RESID 4 (S): N 118.061 118.061 114.427 3.634 RESID 4 (S): HA 4.368 4.368 4.738 -0.370 RESID 4 (S): C 174.380 174.380 174.242 0.138 RESID 4 (S): CA 58.144 58.144 56.579 1.565 RESID 4 (S): CB 64.959 64.959 65.708 -0.749 RESID 4 (S): H 8.840 8.840 8.348 0.492 RESID 5 (K): N 123.179 123.179 122.884 0.295 RESID 5 (K): HA 3.793 3.793 3.862 -0.069 RESID 5 (K): C 176.787 176.787 177.632 -0.845 RESID 5 (K): CA 57.710 57.710 58.149 -0.439 RESID 5 (K): CB 32.685 32.685 32.405 0.280 RESID 5 (K): H 8.570 8.570 8.651 -0.081 RESID 6 (G): N 113.621 113.621 114.619 -0.998 RESID 6 (G): C 173.787 173.787 174.691 -0.904 RESID 6 (G): CA 44.885 44.885 45.433 -0.548 RESID 6 (G): H 9.218 9.218 8.510 0.708 RESID 7 (T): N 117.669 117.669 118.396 -0.727 RESID 7 (T): HA 4.470 4.470 4.711 -0.241 RESID 7 (T): C 175.386 175.386 172.454 2.932 RESID 7 (T): CA 61.528 61.528 60.081 1.447 RESID 7 (T): CB 70.004 70.004 69.761 0.243 RESID 7 (T): H 7.693 7.693 7.530 0.163 RESID 8 (P): HA 4.846 4.846 5.098 -0.252 RESID 8 (P): CA 63.715 63.715 62.240 1.475 RESID 8 (P): CB 32.544 32.544 32.218 0.326 RESID 9 (C): N 117.953 117.953 118.848 -0.895 RESID 9 (C): HA 4.981 4.981 4.871 0.110 RESID 9 (C): C 172.530 172.530 173.976 -1.446 RESID 9 (C): CA 53.720 53.720 57.173 -3.453 RESID 9 (C): CB 48.546 48.546 30.830 17.716 RESID 9 (C): H 8.053 8.053 8.343 -0.290 RESID 10 (T): N 113.269 113.269 113.804 -0.535 RESID 10 (T): HA 4.229 4.229 4.520 -0.291 RESID 10 (T): C 173.661 173.661 173.786 -0.125 RESID 10 (T): CA 63.650 63.650 62.104 1.546 RESID 10 (T): CB 70.040 70.040 69.106 0.934 RESID 10 (T): H 9.547 9.547 8.422 1.125 RESID 11 (N): N 120.288 120.288 117.816 2.472 RESID 11 (N): HA 4.844 4.844 4.895 -0.051 RESID 11 (N): C 174.703 174.703 174.806 -0.103 RESID 11 (N): CA 52.019 52.019 52.251 -0.232 RESID 11 (N): CB 42.021 42.021 40.928 1.093 RESID 11 (N): H 8.256 8.256 7.595 0.661 RESID 12 (A): N 124.008 124.008 123.159 0.849 RESID 12 (A): HA 3.605 3.605 4.045 -0.440 RESID 12 (A): C 178.484 178.484 178.927 -0.443 RESID 12 (A): CA 55.905 55.905 54.407 1.498 RESID 12 (A): CB 18.819 18.819 18.425 0.394 RESID 12 (A): H 8.720 8.720 8.683 0.037 RESID 13 (D): N 114.276 114.276 117.382 -3.106 RESID 13 (D): HA 4.361 4.361 4.348 0.013 RESID 13 (D): C 177.288 177.288 177.413 -0.125 RESID 13 (D): CA 55.785 55.785 56.566 -0.781 RESID 13 (D): CB 39.745 39.745 40.513 -0.768 RESID 13 (D): H 8.271 8.271 8.601 -0.330 RESID 14 (E): N 116.666 116.666 117.148 -0.482 RESID 14 (E): HA 4.214 4.214 4.201 0.013 RESID 14 (E): C 177.726 177.726 175.739 1.987 RESID 14 (E): CA 57.161 57.161 58.031 -0.870 RESID 14 (E): CB 31.897 31.897 29.996 1.901 RESID 14 (E): H 7.521 7.521 7.676 -0.155 RESID 15 (C): N 117.891 117.891 117.468 0.423 RESID 15 (C): HA 5.115 5.115 4.696 0.419 RESID 15 (C): C 176.361 176.361 176.661 -0.300 RESID 15 (C): CA 53.135 53.135 58.634 -5.499 RESID 15 (C): CB 38.011 38.011 27.194 10.817 RESID 15 (C): H 7.896 7.896 8.115 -0.219 RESID 16 (C): N 127.154 127.154 124.717 2.437 RESID 16 (C): HA 4.512 4.512 4.209 0.303 RESID 16 (C): C 176.428 176.428 176.615 -0.187 RESID 16 (C): CA 56.768 56.768 62.409 -5.641 RESID 16 (C): CB 38.457 38.457 26.574 11.883 RESID 16 (C): H 9.801 9.801 8.986 0.815 RESID 17 (G): N 107.375 107.375 106.243 1.132 RESID 17 (G): C 175.703 175.703 174.333 1.370 RESID 17 (G): CA 45.462 45.462 45.215 0.247 RESID 17 (G): H 9.092 9.092 7.861 1.231 RESID 18 (G): N 104.733 104.733 108.077 -3.344 RESID 18 (G): C 173.192 173.192 173.821 -0.629 RESID 18 (G): CA 45.942 45.942 44.953 0.989 RESID 18 (G): H 7.602 7.602 7.696 -0.094 RESID 19 (K): N 117.332 117.332 118.011 -0.679 RESID 19 (K): HA 4.611 4.611 4.470 0.141 RESID 19 (K): C 174.052 174.052 174.925 -0.873 RESID 19 (K): CA 54.913 54.913 55.337 -0.424 RESID 19 (K): CB 35.238 35.238 33.599 1.639 RESID 19 (K): H 7.561 7.561 8.078 -0.517 RESID 20 (C): N 124.545 124.545 121.441 3.104 RESID 20 (C): HA 4.888 4.888 5.263 -0.375 RESID 20 (C): C 172.653 172.653 173.722 -1.069 RESID 20 (C): CA 55.450 55.450 57.462 -2.013 RESID 20 (C): CB 41.038 41.038 26.701 14.337 RESID 20 (C): H 8.750 8.750 8.346 0.404 RESID 21 (A): N 129.652 129.652 131.181 -1.529 RESID 21 (A): HA 4.571 4.571 4.352 0.219 RESID 21 (A): C 176.192 176.192 173.983 2.209 RESID 21 (A): CA 51.185 51.185 51.648 -0.462 RESID 21 (A): CB 22.948 22.948 21.510 1.438 RESID 21 (A): H 8.425 8.425 8.827 -0.402 RESID 22 (Y): N 119.615 119.615 118.162 1.453 RESID 22 (Y): HA 4.586 4.586 4.887 -0.301 RESID 22 (Y): C 175.973 175.973 175.736 0.237 RESID 22 (Y): CA 59.127 59.127 55.754 3.373 RESID 22 (Y): CB 38.138 38.138 39.026 -0.888 RESID 22 (Y): H 8.260 8.260 7.756 0.504 RESID 23 (N): N 122.652 122.652 123.610 -0.958 RESID 23 (N): HA 4.662 4.662 4.989 -0.327 RESID 23 (N): C 175.296 175.296 173.928 1.368 RESID 23 (N): CA 53.357 53.357 53.358 -0.001 RESID 23 (N): CB 38.989 38.989 38.963 0.026 RESID 23 (N): H 8.761 8.761 9.136 -0.375 RESID 24 (V): N 120.619 120.619 121.747 -1.128 RESID 24 (V): HA 4.076 4.076 4.543 -0.467 RESID 24 (V): C 176.445 176.445 176.222 0.223 RESID 24 (V): CA 62.851 62.851 60.115 2.736 RESID 24 (V): CB 32.307 32.307 34.162 -1.855 RESID 24 (V): H 8.222 8.222 8.093 0.129 RESID 25 (W): N 122.870 122.870 123.089 -0.219 RESID 25 (W): HA 4.477 4.477 4.926 -0.449 RESID 25 (W): C 176.192 176.192 175.910 0.282 RESID 25 (W): CA 58.344 58.344 57.920 0.424 RESID 25 (W): CB 28.650 28.650 29.622 -0.972 RESID 25 (W): H 7.974 7.974 8.078 -0.104 RESID 26 (N): N 117.371 117.371 118.454 -1.083 RESID 26 (N): HA 4.492 4.492 4.521 -0.029 RESID 26 (N): C 174.308 174.308 175.113 -0.805 RESID 26 (N): CA 52.441 52.441 52.792 -0.351 RESID 26 (N): CB 37.444 37.444 38.200 -0.756 RESID 26 (N): H 7.619 7.619 7.286 0.333 RESID 27 (C): N 119.596 119.596 120.492 -0.896 RESID 27 (C): HA 4.592 4.592 4.444 0.148 RESID 27 (C): C 173.563 173.563 174.058 -0.495 RESID 27 (C): CA 56.965 56.965 57.067 -0.102 RESID 27 (C): CB 40.911 40.911 24.733 16.178 RESID 27 (C): H 7.747 7.747 7.764 -0.017 RESID 28 (I): N 123.891 123.891 122.435 1.456 RESID 28 (I): HA 3.994 3.994 3.961 0.033 RESID 28 (I): C 176.495 176.495 176.723 -0.228 RESID 28 (I): CA 61.032 61.032 62.095 -1.063 RESID 28 (I): CB 39.272 39.272 38.693 0.579 RESID 28 (I): H 8.296 8.296 7.127 1.169 RESID 29 (G): N 113.320 113.320 111.730 1.590 RESID 29 (G): C 174.844 174.844 174.882 -0.038 RESID 29 (G): CA 44.848 44.848 45.915 -1.067 RESID 29 (G): H 8.076 8.076 8.625 -0.549 RESID 30 (G): N 108.103 108.103 110.950 -2.847 RESID 30 (G): C 174.844 174.844 174.437 0.407 RESID 30 (G): CA 46.215 46.215 45.419 0.796 RESID 30 (G): H 8.273 8.273 8.009 0.264 RESID 31 (G): N 109.158 109.158 108.001 1.157 RESID 31 (G): C 174.574 174.574 174.553 0.021 RESID 31 (G): CA 45.668 45.668 44.859 0.809 RESID 31 (G): H 8.457 8.457 8.239 0.218 RESID 32 (C): N 118.532 118.532 117.773 0.759 RESID 32 (C): HA 4.679 4.679 4.440 0.239 RESID 32 (C): C 174.111 174.111 175.456 -1.345 RESID 32 (C): CA 55.450 55.450 56.957 -1.507 RESID 32 (C): CB 42.316 42.316 28.599 13.717 RESID 32 (C): H 7.708 7.708 7.699 0.009 RESID 33 (S): N 117.584 117.584 117.489 0.095 RESID 33 (S): HA 4.628 4.628 4.692 -0.064 RESID 33 (S): C 174.102 174.102 173.822 0.280 RESID 33 (S): CA 58.439 58.439 57.814 0.625 RESID 33 (S): CB 64.587 64.587 63.365 1.222 RESID 33 (S): H 8.559 8.559 8.547 0.012 RESID 34 (K): N 123.934 123.934 126.615 -2.681 RESID 34 (K): HA 4.162 4.162 4.474 -0.312 RESID 34 (K): C 177.288 177.288 176.133 1.155 RESID 34 (K): CA 57.327 57.327 56.855 0.472 RESID 34 (K): CB 34.576 34.576 33.197 1.379 RESID 34 (K): H 8.492 8.492 8.777 -0.285 RESID 35 (T): N 111.686 111.686 111.557 0.129 RESID 35 (T): HA 5.011 5.011 5.043 -0.032 RESID 35 (T): C 175.979 175.979 174.280 1.699 RESID 35 (T): CA 60.111 60.111 60.118 -0.007 RESID 35 (T): CB 74.169 74.169 71.677 2.492 RESID 35 (T): H 8.621 8.621 7.893 0.728 RESID 36 (C): N 120.499 120.499 120.643 -0.144 RESID 36 (C): HA 5.365 5.365 5.224 0.141 RESID 36 (C): C 177.591 177.591 176.582 1.009 RESID 36 (C): CA 53.590 53.590 59.833 -6.242 RESID 36 (C): CB 36.183 36.183 28.994 7.189 RESID 36 (C): H 8.851 8.851 8.558 0.293 RESID 37 (G): N 112.382 112.382 109.931 2.451 RESID 37 (G): C 171.490 171.490 173.375 -1.885 RESID 37 (G): CA 45.204 45.204 46.019 -0.815 RESID 37 (G): H 8.725 8.725 8.493 0.232 N HA C CA CB H RESID 3 (N): 0.350 0.156 1.848 -0.167 -2.321 0.624 RESID 4 (S): 3.634 -0.370 0.138 1.565 -0.749 0.492 RESID 5 (K): 0.295 -0.069 -0.845 -0.439 0.280 -0.081 RESID 6 (G): -0.998 ----- -0.904 -0.548 ----- 0.708 RESID 7 (T): -0.727 -0.241 2.932 1.447 0.243 0.163 RESID 8 (P): ----- -0.252 ----- 1.475 0.326 ----- RESID 9 (C): -0.895 0.110 -1.446 -3.453 17.716 -0.290 RESID 10 (T): -0.535 -0.291 -0.125 1.546 0.934 1.125 RESID 11 (N): 2.472 -0.051 -0.103 -0.232 1.093 0.661 RESID 12 (A): 0.849 -0.440 -0.443 1.498 0.394 0.037 RESID 13 (D): -3.106 0.013 -0.125 -0.781 -0.768 -0.330 RESID 14 (E): -0.482 0.013 1.987 -0.870 1.901 -0.155 RESID 15 (C): 0.423 0.419 -0.300 -5.499 10.817 -0.219 RESID 16 (C): 2.437 0.303 -0.187 -5.641 11.883 0.815 RESID 17 (G): 1.132 ----- 1.370 0.247 ----- 1.231 RESID 18 (G): -3.344 ----- -0.629 0.989 ----- -0.094 RESID 19 (K): -0.679 0.141 -0.873 -0.424 1.639 -0.517 RESID 20 (C): 3.104 -0.375 -1.069 -2.013 14.337 0.404 RESID 21 (A): -1.529 0.219 2.209 -0.462 1.438 -0.402 RESID 22 (Y): 1.453 -0.301 0.237 3.373 -0.888 0.504 RESID 23 (N): -0.958 -0.327 1.368 -0.001 0.026 -0.375 RESID 24 (V): -1.128 -0.467 0.223 2.736 -1.855 0.129 RESID 25 (W): -0.219 -0.449 0.282 0.424 -0.972 -0.104 RESID 26 (N): -1.083 -0.029 -0.805 -0.351 -0.756 0.333 RESID 27 (C): -0.896 0.148 -0.495 -0.102 16.178 -0.017 RESID 28 (I): 1.456 0.033 -0.228 -1.063 0.579 1.169 RESID 29 (G): 1.590 ----- -0.038 -1.067 ----- -0.549 RESID 30 (G): -2.847 ----- 0.407 0.796 ----- 0.264 RESID 31 (G): 1.157 ----- 0.021 0.809 ----- 0.218 RESID 32 (C): 0.759 0.239 -1.345 -1.507 13.717 0.009 RESID 33 (S): 0.095 -0.064 0.280 0.625 1.222 0.012 RESID 34 (K): -2.681 -0.312 1.155 0.472 1.379 -0.285 RESID 35 (T): 0.129 -0.032 1.699 -0.007 2.492 0.728 RESID 36 (C): -0.144 0.141 1.009 -6.242 7.189 0.293 RESID 37 (G): 2.451 ----- -1.885 -0.815 ----- 0.232 DATA CS_STAT_INFO N RMS: 1.698 ppm Count: 34 Average Difference: -0.045 +/- 1.723 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 43 Average Difference: 0.020 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 35 Average Difference: -0.165 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 2.200 ppm Count: 36 Average Difference: 0.492 +/- 2.175 ppm DATA CS_STAT_INFO CB RMS: 7.116 ppm Count: 29 Average Difference: -3.792 +/- 6.128 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 34 Average Difference: -0.198 +/- 0.482 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.552 0.162 RESID 2 (C): C 173.194 173.194 174.202 -1.008 RESID 2 (C): CA 54.527 54.527 58.115 -3.588 RESID 2 (C): CB 42.266 42.266 28.087 14.179 RESID 3 (N): N 118.989 118.989 118.457 0.532 RESID 3 (N): HA 5.231 5.231 5.047 0.184 RESID 3 (N): C 175.422 175.422 173.732 1.690 RESID 3 (N): CA 52.515 52.515 52.547 -0.032 RESID 3 (N): CB 39.858 39.858 41.948 -2.090 RESID 3 (N): H 9.165 9.165 8.408 0.757 RESID 4 (S): N 118.061 118.061 114.764 3.297 RESID 4 (S): HA 4.368 4.368 4.740 -0.372 RESID 4 (S): C 174.380 174.380 173.567 0.813 RESID 4 (S): CA 58.144 58.144 56.761 1.383 RESID 4 (S): CB 64.959 64.959 65.652 -0.693 RESID 4 (S): H 8.840 8.840 8.434 0.406 RESID 5 (K): N 123.179 123.179 121.723 1.456 RESID 5 (K): HA 3.793 3.793 3.958 -0.165 RESID 5 (K): C 176.787 176.787 177.902 -1.115 RESID 5 (K): CA 57.710 57.710 58.114 -0.404 RESID 5 (K): CB 32.685 32.685 32.478 0.207 RESID 5 (K): H 8.570 8.570 8.746 -0.176 RESID 6 (G): N 113.621 113.621 114.575 -0.954 RESID 6 (G): C 173.787 173.787 174.582 -0.795 RESID 6 (G): CA 44.885 44.885 45.706 -0.821 RESID 6 (G): H 9.218 9.218 8.611 0.607 RESID 7 (T): N 117.669 117.669 118.376 -0.707 RESID 7 (T): HA 4.470 4.470 4.711 -0.241 RESID 7 (T): C 175.386 175.386 172.471 2.915 RESID 7 (T): CA 61.528 61.528 60.103 1.425 RESID 7 (T): CB 70.004 70.004 69.760 0.244 RESID 7 (T): H 7.693 7.693 7.540 0.153 RESID 8 (P): HA 4.846 4.846 5.099 -0.253 RESID 8 (P): CA 63.715 63.715 62.264 1.451 RESID 8 (P): CB 32.544 32.544 32.169 0.375 RESID 9 (C): N 117.953 117.953 118.830 -0.877 RESID 9 (C): HA 4.981 4.981 4.848 0.133 RESID 9 (C): C 172.530 172.530 173.923 -1.393 RESID 9 (C): CA 53.720 53.720 57.110 -3.390 RESID 9 (C): CB 48.546 48.546 31.121 17.425 RESID 9 (C): H 8.053 8.053 8.417 -0.364 RESID 10 (T): N 113.269 113.269 113.833 -0.564 RESID 10 (T): HA 4.229 4.229 4.494 -0.265 RESID 10 (T): C 173.661 173.661 173.787 -0.126 RESID 10 (T): CA 63.650 63.650 62.650 1.000 RESID 10 (T): CB 70.040 70.040 69.609 0.431 RESID 10 (T): H 9.547 9.547 8.330 1.217 RESID 11 (N): N 120.288 120.288 118.323 1.965 RESID 11 (N): HA 4.844 4.844 4.907 -0.063 RESID 11 (N): C 174.703 174.703 175.145 -0.442 RESID 11 (N): CA 52.019 52.019 52.575 -0.556 RESID 11 (N): CB 42.021 42.021 41.610 0.411 RESID 11 (N): H 8.256 8.256 7.577 0.679 RESID 12 (A): N 124.008 124.008 123.339 0.669 RESID 12 (A): HA 3.605 3.605 4.079 -0.474 RESID 12 (A): C 178.484 178.484 178.470 0.014 RESID 12 (A): CA 55.905 55.905 54.282 1.623 RESID 12 (A): CB 18.819 18.819 18.344 0.475 RESID 12 (A): H 8.720 8.720 8.710 0.010 RESID 13 (D): N 114.276 114.276 117.326 -3.050 RESID 13 (D): HA 4.361 4.361 4.347 0.014 RESID 13 (D): C 177.288 177.288 177.576 -0.288 RESID 13 (D): CA 55.785 55.785 56.925 -1.139 RESID 13 (D): CB 39.745 39.745 39.866 -0.121 RESID 13 (D): H 8.271 8.271 8.672 -0.401 RESID 14 (E): N 116.666 116.666 117.206 -0.540 RESID 14 (E): HA 4.214 4.214 4.202 0.012 RESID 14 (E): C 177.726 177.726 175.840 1.886 RESID 14 (E): CA 57.161 57.161 57.943 -0.782 RESID 14 (E): CB 31.897 31.897 30.193 1.704 RESID 14 (E): H 7.521 7.521 7.699 -0.178 RESID 15 (C): N 117.891 117.891 117.441 0.450 RESID 15 (C): HA 5.115 5.115 4.702 0.413 RESID 15 (C): C 176.361 176.361 176.654 -0.293 RESID 15 (C): CA 53.135 53.135 58.636 -5.501 RESID 15 (C): CB 38.011 38.011 27.204 10.807 RESID 15 (C): H 7.896 7.896 8.105 -0.209 RESID 16 (C): N 127.154 127.154 124.669 2.485 RESID 16 (C): HA 4.512 4.512 4.195 0.317 RESID 16 (C): C 176.428 176.428 176.452 -0.024 RESID 16 (C): CA 56.768 56.768 62.445 -5.677 RESID 16 (C): CB 38.457 38.457 26.705 11.752 RESID 16 (C): H 9.801 9.801 8.920 0.881 RESID 17 (G): N 107.375 107.375 105.348 2.027 RESID 17 (G): C 175.703 175.703 174.402 1.301 RESID 17 (G): CA 45.462 45.462 44.928 0.534 RESID 17 (G): H 9.092 9.092 8.519 0.573 RESID 18 (G): N 104.733 104.733 108.058 -3.325 RESID 18 (G): C 173.192 173.192 174.124 -0.932 RESID 18 (G): CA 45.942 45.942 45.008 0.934 RESID 18 (G): H 7.602 7.602 7.740 -0.138 RESID 19 (K): N 117.332 117.332 118.017 -0.685 RESID 19 (K): HA 4.611 4.611 4.431 0.180 RESID 19 (K): C 174.052 174.052 174.876 -0.824 RESID 19 (K): CA 54.913 54.913 55.340 -0.427 RESID 19 (K): CB 35.238 35.238 33.602 1.636 RESID 19 (K): H 7.561 7.561 8.041 -0.480 RESID 20 (C): N 124.545 124.545 121.284 3.261 RESID 20 (C): HA 4.888 4.888 5.172 -0.284 RESID 20 (C): C 172.653 172.653 173.879 -1.226 RESID 20 (C): CA 55.450 55.450 57.508 -2.058 RESID 20 (C): CB 41.038 41.038 26.198 14.841 RESID 20 (C): H 8.750 8.750 8.326 0.424 RESID 21 (A): N 129.652 129.652 130.950 -1.298 RESID 21 (A): HA 4.571 4.571 4.353 0.218 RESID 21 (A): C 176.192 176.192 174.001 2.191 RESID 21 (A): CA 51.185 51.185 51.486 -0.301 RESID 21 (A): CB 22.948 22.948 21.241 1.707 RESID 21 (A): H 8.425 8.425 8.776 -0.351 RESID 22 (Y): N 119.615 119.615 117.506 2.109 RESID 22 (Y): HA 4.586 4.586 4.790 -0.204 RESID 22 (Y): C 175.973 175.973 175.783 0.190 RESID 22 (Y): CA 59.127 59.127 55.849 3.278 RESID 22 (Y): CB 38.138 38.138 39.120 -0.982 RESID 22 (Y): H 8.260 8.260 7.698 0.562 RESID 23 (N): N 122.652 122.652 123.580 -0.928 RESID 23 (N): HA 4.662 4.662 4.989 -0.327 RESID 23 (N): C 175.296 175.296 173.930 1.366 RESID 23 (N): CA 53.357 53.357 53.364 -0.007 RESID 23 (N): CB 38.989 38.989 38.958 0.031 RESID 23 (N): H 8.761 8.761 9.142 -0.381 RESID 24 (V): N 120.619 120.619 121.738 -1.119 RESID 24 (V): HA 4.076 4.076 4.545 -0.469 RESID 24 (V): C 176.445 176.445 176.217 0.228 RESID 24 (V): CA 62.851 62.851 60.122 2.729 RESID 24 (V): CB 32.307 32.307 34.161 -1.854 RESID 24 (V): H 8.222 8.222 8.094 0.128 RESID 25 (W): N 122.870 122.870 123.082 -0.212 RESID 25 (W): HA 4.477 4.477 4.927 -0.450 RESID 25 (W): C 176.192 176.192 175.899 0.293 RESID 25 (W): CA 58.344 58.344 57.913 0.431 RESID 25 (W): CB 28.650 28.650 29.620 -0.970 RESID 25 (W): H 7.974 7.974 8.086 -0.112 RESID 26 (N): N 117.371 117.371 118.464 -1.093 RESID 26 (N): HA 4.492 4.492 4.516 -0.024 RESID 26 (N): C 174.308 174.308 175.149 -0.841 RESID 26 (N): CA 52.441 52.441 52.800 -0.359 RESID 26 (N): CB 37.444 37.444 38.206 -0.762 RESID 26 (N): H 7.619 7.619 7.290 0.329 RESID 27 (C): N 119.596 119.596 120.512 -0.916 RESID 27 (C): HA 4.592 4.592 4.438 0.154 RESID 27 (C): C 173.563 173.563 174.071 -0.508 RESID 27 (C): CA 56.965 56.965 57.096 -0.131 RESID 27 (C): CB 40.911 40.911 24.697 16.214 RESID 27 (C): H 7.747 7.747 7.769 -0.022 RESID 28 (I): N 123.891 123.891 122.401 1.490 RESID 28 (I): HA 3.994 3.994 3.956 0.038 RESID 28 (I): C 176.495 176.495 176.716 -0.221 RESID 28 (I): CA 61.032 61.032 62.108 -1.075 RESID 28 (I): CB 39.272 39.272 38.695 0.577 RESID 28 (I): H 8.296 8.296 7.121 1.175 RESID 29 (G): N 113.320 113.320 111.777 1.543 RESID 29 (G): C 174.844 174.844 174.881 -0.037 RESID 29 (G): CA 44.848 44.848 45.906 -1.058 RESID 29 (G): H 8.076 8.076 8.621 -0.545 RESID 30 (G): N 108.103 108.103 110.916 -2.813 RESID 30 (G): C 174.844 174.844 174.433 0.411 RESID 30 (G): CA 46.215 46.215 45.438 0.777 RESID 30 (G): H 8.273 8.273 8.015 0.258 RESID 31 (G): N 109.158 109.158 107.477 1.681 RESID 31 (G): C 174.574 174.574 174.656 -0.082 RESID 31 (G): CA 45.668 45.668 44.895 0.773 RESID 31 (G): H 8.457 8.457 8.115 0.342 RESID 32 (C): N 118.532 118.532 118.264 0.268 RESID 32 (C): HA 4.679 4.679 4.429 0.250 RESID 32 (C): C 174.111 174.111 175.381 -1.270 RESID 32 (C): CA 55.450 55.450 57.500 -2.050 RESID 32 (C): CB 42.316 42.316 28.789 13.527 RESID 32 (C): H 7.708 7.708 7.690 0.018 RESID 33 (S): N 117.584 117.584 117.556 0.028 RESID 33 (S): HA 4.628 4.628 4.652 -0.024 RESID 33 (S): C 174.102 174.102 173.719 0.383 RESID 33 (S): CA 58.439 58.439 57.898 0.541 RESID 33 (S): CB 64.587 64.587 63.795 0.792 RESID 33 (S): H 8.559 8.559 8.572 -0.013 RESID 34 (K): N 123.934 123.934 126.979 -3.045 RESID 34 (K): HA 4.162 4.162 4.448 -0.286 RESID 34 (K): C 177.288 177.288 176.132 1.156 RESID 34 (K): CA 57.327 57.327 56.444 0.883 RESID 34 (K): CB 34.576 34.576 33.223 1.353 RESID 34 (K): H 8.492 8.492 8.764 -0.272 RESID 35 (T): N 111.686 111.686 111.104 0.582 RESID 35 (T): HA 5.011 5.011 5.127 -0.116 RESID 35 (T): C 175.979 175.979 174.245 1.734 RESID 35 (T): CA 60.111 60.111 59.940 0.171 RESID 35 (T): CB 74.169 74.169 72.052 2.117 RESID 35 (T): H 8.621 8.621 7.882 0.739 RESID 36 (C): N 120.499 120.499 120.283 0.216 RESID 36 (C): HA 5.365 5.365 5.223 0.142 RESID 36 (C): C 177.591 177.591 176.671 0.920 RESID 36 (C): CA 53.590 53.590 60.096 -6.506 RESID 36 (C): CB 36.183 36.183 28.983 7.200 RESID 36 (C): H 8.851 8.851 8.624 0.227 RESID 37 (G): N 112.382 112.382 110.640 1.742 RESID 37 (G): C 171.490 171.490 173.662 -2.172 RESID 37 (G): CA 45.204 45.204 45.462 -0.258 RESID 37 (G): H 8.725 8.725 8.514 0.211 N HA C CA CB H RESID 3 (N): 0.532 0.184 1.690 -0.032 -2.090 0.757 RESID 4 (S): 3.297 -0.372 0.813 1.383 -0.693 0.406 RESID 5 (K): 1.456 -0.165 -1.115 -0.404 0.207 -0.176 RESID 6 (G): -0.954 ----- -0.795 -0.821 ----- 0.607 RESID 7 (T): -0.707 -0.241 2.915 1.425 0.244 0.153 RESID 8 (P): ----- -0.253 ----- 1.451 0.375 ----- RESID 9 (C): -0.877 0.133 -1.393 -3.390 17.425 -0.364 RESID 10 (T): -0.564 -0.265 -0.126 1.000 0.431 1.217 RESID 11 (N): 1.965 -0.063 -0.442 -0.556 0.411 0.679 RESID 12 (A): 0.669 -0.474 0.014 1.623 0.475 0.010 RESID 13 (D): -3.050 0.014 -0.288 -1.139 -0.121 -0.401 RESID 14 (E): -0.540 0.012 1.886 -0.782 1.704 -0.178 RESID 15 (C): 0.450 0.413 -0.293 -5.501 10.807 -0.209 RESID 16 (C): 2.485 0.317 -0.024 -5.677 11.752 0.881 RESID 17 (G): 2.027 ----- 1.301 0.534 ----- 0.573 RESID 18 (G): -3.325 ----- -0.932 0.934 ----- -0.138 RESID 19 (K): -0.685 0.180 -0.824 -0.427 1.636 -0.480 RESID 20 (C): 3.261 -0.284 -1.226 -2.058 14.841 0.424 RESID 21 (A): -1.298 0.218 2.191 -0.301 1.707 -0.351 RESID 22 (Y): 2.109 -0.204 0.190 3.278 -0.982 0.562 RESID 23 (N): -0.928 -0.327 1.366 -0.007 0.031 -0.381 RESID 24 (V): -1.119 -0.469 0.228 2.729 -1.854 0.128 RESID 25 (W): -0.212 -0.450 0.293 0.431 -0.970 -0.112 RESID 26 (N): -1.093 -0.024 -0.841 -0.359 -0.762 0.329 RESID 27 (C): -0.916 0.154 -0.508 -0.131 16.214 -0.022 RESID 28 (I): 1.490 0.038 -0.221 -1.075 0.577 1.175 RESID 29 (G): 1.543 ----- -0.037 -1.058 ----- -0.545 RESID 30 (G): -2.813 ----- 0.411 0.777 ----- 0.258 RESID 31 (G): 1.681 ----- -0.082 0.773 ----- 0.342 RESID 32 (C): 0.268 0.250 -1.270 -2.050 13.527 0.018 RESID 33 (S): 0.028 -0.024 0.383 0.541 0.792 -0.013 RESID 34 (K): -3.045 -0.286 1.156 0.883 1.353 -0.272 RESID 35 (T): 0.582 -0.116 1.734 0.171 2.117 0.739 RESID 36 (C): 0.216 0.142 0.920 -6.506 7.200 0.227 RESID 37 (G): 1.742 ----- -2.172 -0.258 ----- 0.211 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 34 Average Difference: -0.108 +/- 1.744 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 43 Average Difference: 0.007 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 35 Average Difference: -0.111 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 2.204 ppm Count: 36 Average Difference: 0.505 +/- 2.176 ppm DATA CS_STAT_INFO CB RMS: 7.204 ppm Count: 29 Average Difference: -3.811 +/- 6.221 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 34 Average Difference: -0.178 +/- 0.468 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.877 -0.163 RESID 2 (C): C 173.194 173.194 173.883 -0.689 RESID 2 (C): CA 54.527 54.527 57.721 -3.194 RESID 2 (C): CB 42.266 42.266 30.531 11.735 RESID 3 (N): N 118.989 118.989 118.112 0.877 RESID 3 (N): HA 5.231 5.231 4.997 0.234 RESID 3 (N): C 175.422 175.422 173.905 1.517 RESID 3 (N): CA 52.515 52.515 52.636 -0.121 RESID 3 (N): CB 39.858 39.858 41.989 -2.131 RESID 3 (N): H 9.165 9.165 8.413 0.752 RESID 4 (S): N 118.061 118.061 115.143 2.918 RESID 4 (S): HA 4.368 4.368 4.666 -0.298 RESID 4 (S): C 174.380 174.380 173.857 0.523 RESID 4 (S): CA 58.144 58.144 56.999 1.145 RESID 4 (S): CB 64.959 64.959 65.521 -0.562 RESID 4 (S): H 8.840 8.840 8.590 0.250 RESID 5 (K): N 123.179 123.179 122.572 0.607 RESID 5 (K): HA 3.793 3.793 3.932 -0.139 RESID 5 (K): C 176.787 176.787 177.580 -0.793 RESID 5 (K): CA 57.710 57.710 58.130 -0.420 RESID 5 (K): CB 32.685 32.685 32.336 0.349 RESID 5 (K): H 8.570 8.570 8.864 -0.294 RESID 6 (G): N 113.621 113.621 115.034 -1.413 RESID 6 (G): C 173.787 173.787 174.481 -0.694 RESID 6 (G): CA 44.885 44.885 45.491 -0.606 RESID 6 (G): H 9.218 9.218 8.605 0.613 RESID 7 (T): N 117.669 117.669 118.625 -0.956 RESID 7 (T): HA 4.470 4.470 4.724 -0.254 RESID 7 (T): C 175.386 175.386 172.458 2.928 RESID 7 (T): CA 61.528 61.528 60.129 1.399 RESID 7 (T): CB 70.004 70.004 69.750 0.254 RESID 7 (T): H 7.693 7.693 7.541 0.152 RESID 8 (P): HA 4.846 4.846 5.043 -0.197 RESID 8 (P): CA 63.715 63.715 62.310 1.405 RESID 8 (P): CB 32.544 32.544 32.565 -0.021 RESID 9 (C): N 117.953 117.953 117.747 0.206 RESID 9 (C): HA 4.981 4.981 4.837 0.144 RESID 9 (C): C 172.530 172.530 173.672 -1.142 RESID 9 (C): CA 53.720 53.720 57.067 -3.347 RESID 9 (C): CB 48.546 48.546 30.386 18.160 RESID 9 (C): H 8.053 8.053 8.832 -0.779 RESID 10 (T): N 113.269 113.269 114.540 -1.271 RESID 10 (T): HA 4.229 4.229 4.651 -0.422 RESID 10 (T): C 173.661 173.661 173.887 -0.226 RESID 10 (T): CA 63.650 63.650 62.201 1.449 RESID 10 (T): CB 70.040 70.040 70.030 0.010 RESID 10 (T): H 9.547 9.547 8.448 1.099 RESID 11 (N): N 120.288 120.288 117.994 2.294 RESID 11 (N): HA 4.844 4.844 4.917 -0.073 RESID 11 (N): C 174.703 174.703 175.264 -0.561 RESID 11 (N): CA 52.019 52.019 52.511 -0.492 RESID 11 (N): CB 42.021 42.021 41.595 0.426 RESID 11 (N): H 8.256 8.256 7.531 0.725 RESID 12 (A): N 124.008 124.008 123.246 0.762 RESID 12 (A): HA 3.605 3.605 4.047 -0.442 RESID 12 (A): C 178.484 178.484 178.860 -0.376 RESID 12 (A): CA 55.905 55.905 54.441 1.464 RESID 12 (A): CB 18.819 18.819 18.357 0.462 RESID 12 (A): H 8.720 8.720 8.695 0.025 RESID 13 (D): N 114.276 114.276 117.004 -2.728 RESID 13 (D): HA 4.361 4.361 4.382 -0.021 RESID 13 (D): C 177.288 177.288 177.102 0.186 RESID 13 (D): CA 55.785 55.785 56.216 -0.431 RESID 13 (D): CB 39.745 39.745 40.435 -0.690 RESID 13 (D): H 8.271 8.271 8.690 -0.419 RESID 14 (E): N 116.666 116.666 117.045 -0.379 RESID 14 (E): HA 4.214 4.214 4.281 -0.067 RESID 14 (E): C 177.726 177.726 175.613 2.113 RESID 14 (E): CA 57.161 57.161 56.956 0.205 RESID 14 (E): CB 31.897 31.897 29.856 2.041 RESID 14 (E): H 7.521 7.521 7.535 -0.014 RESID 15 (C): N 117.891 117.891 117.952 -0.061 RESID 15 (C): HA 5.115 5.115 4.951 0.164 RESID 15 (C): C 176.361 176.361 176.680 -0.319 RESID 15 (C): CA 53.135 53.135 58.632 -5.497 RESID 15 (C): CB 38.011 38.011 27.462 10.549 RESID 15 (C): H 7.896 7.896 8.254 -0.358 RESID 16 (C): N 127.154 127.154 124.309 2.845 RESID 16 (C): HA 4.512 4.512 4.209 0.303 RESID 16 (C): C 176.428 176.428 176.423 0.005 RESID 16 (C): CA 56.768 56.768 62.106 -5.338 RESID 16 (C): CB 38.457 38.457 26.487 11.970 RESID 16 (C): H 9.801 9.801 9.229 0.572 RESID 17 (G): N 107.375 107.375 105.513 1.862 RESID 17 (G): C 175.703 175.703 174.596 1.107 RESID 17 (G): CA 45.462 45.462 45.174 0.288 RESID 17 (G): H 9.092 9.092 8.239 0.853 RESID 18 (G): N 104.733 104.733 108.260 -3.527 RESID 18 (G): C 173.192 173.192 173.862 -0.670 RESID 18 (G): CA 45.942 45.942 45.063 0.879 RESID 18 (G): H 7.602 7.602 7.720 -0.118 RESID 19 (K): N 117.332 117.332 117.943 -0.611 RESID 19 (K): HA 4.611 4.611 4.460 0.151 RESID 19 (K): C 174.052 174.052 174.990 -0.938 RESID 19 (K): CA 54.913 54.913 55.242 -0.329 RESID 19 (K): CB 35.238 35.238 33.601 1.637 RESID 19 (K): H 7.561 7.561 8.065 -0.504 RESID 20 (C): N 124.545 124.545 121.334 3.211 RESID 20 (C): HA 4.888 4.888 5.067 -0.179 RESID 20 (C): C 172.653 172.653 173.902 -1.249 RESID 20 (C): CA 55.450 55.450 57.546 -2.096 RESID 20 (C): CB 41.038 41.038 25.960 15.078 RESID 20 (C): H 8.750 8.750 8.371 0.379 RESID 21 (A): N 129.652 129.652 130.949 -1.297 RESID 21 (A): HA 4.571 4.571 4.383 0.188 RESID 21 (A): C 176.192 176.192 174.705 1.487 RESID 21 (A): CA 51.185 51.185 51.422 -0.237 RESID 21 (A): CB 22.948 22.948 21.152 1.796 RESID 21 (A): H 8.425 8.425 8.755 -0.330 RESID 22 (Y): N 119.615 119.615 119.042 0.573 RESID 22 (Y): HA 4.586 4.586 4.866 -0.280 RESID 22 (Y): C 175.973 175.973 175.543 0.430 RESID 22 (Y): CA 59.127 59.127 55.850 3.277 RESID 22 (Y): CB 38.138 38.138 39.298 -1.160 RESID 22 (Y): H 8.260 8.260 7.786 0.474 RESID 23 (N): N 122.652 122.652 122.706 -0.054 RESID 23 (N): HA 4.662 4.662 4.999 -0.337 RESID 23 (N): C 175.296 175.296 173.990 1.306 RESID 23 (N): CA 53.357 53.357 53.307 0.050 RESID 23 (N): CB 38.989 38.989 39.059 -0.070 RESID 23 (N): H 8.761 8.761 9.063 -0.302 RESID 24 (V): N 120.619 120.619 122.580 -1.961 RESID 24 (V): HA 4.076 4.076 4.533 -0.457 RESID 24 (V): C 176.445 176.445 176.206 0.239 RESID 24 (V): CA 62.851 62.851 59.991 2.860 RESID 24 (V): CB 32.307 32.307 34.205 -1.898 RESID 24 (V): H 8.222 8.222 8.160 0.062 RESID 25 (W): N 122.870 122.870 122.578 0.292 RESID 25 (W): HA 4.477 4.477 4.907 -0.430 RESID 25 (W): C 176.192 176.192 175.834 0.358 RESID 25 (W): CA 58.344 58.344 57.840 0.504 RESID 25 (W): CB 28.650 28.650 29.745 -1.095 RESID 25 (W): H 7.974 7.974 8.110 -0.136 RESID 26 (N): N 117.371 117.371 118.900 -1.529 RESID 26 (N): HA 4.492 4.492 4.576 -0.084 RESID 26 (N): C 174.308 174.308 173.875 0.433 RESID 26 (N): CA 52.441 52.441 52.720 -0.279 RESID 26 (N): CB 37.444 37.444 38.289 -0.845 RESID 26 (N): H 7.619 7.619 7.248 0.371 RESID 27 (C): N 119.596 119.596 119.022 0.574 RESID 27 (C): HA 4.592 4.592 4.564 0.028 RESID 27 (C): C 173.563 173.563 174.872 -1.309 RESID 27 (C): CA 56.965 56.965 57.313 -0.348 RESID 27 (C): CB 40.911 40.911 26.327 14.584 RESID 27 (C): H 7.747 7.747 7.665 0.082 RESID 28 (I): N 123.891 123.891 122.482 1.409 RESID 28 (I): HA 3.994 3.994 4.116 -0.122 RESID 28 (I): C 176.495 176.495 176.763 -0.268 RESID 28 (I): CA 61.032 61.032 62.294 -1.262 RESID 28 (I): CB 39.272 39.272 38.329 0.943 RESID 28 (I): H 8.296 8.296 8.109 0.187 RESID 29 (G): N 113.320 113.320 107.494 5.826 RESID 29 (G): C 174.844 174.844 174.114 0.730 RESID 29 (G): CA 44.848 44.848 44.954 -0.106 RESID 29 (G): H 8.076 8.076 7.671 0.405 RESID 30 (G): N 108.103 108.103 110.752 -2.649 RESID 30 (G): C 174.844 174.844 175.221 -0.377 RESID 30 (G): CA 46.215 46.215 45.496 0.719 RESID 30 (G): H 8.273 8.273 8.286 -0.013 RESID 31 (G): N 109.158 109.158 107.963 1.195 RESID 31 (G): C 174.574 174.574 174.956 -0.382 RESID 31 (G): CA 45.668 45.668 44.952 0.716 RESID 31 (G): H 8.457 8.457 8.208 0.249 RESID 32 (C): N 118.532 118.532 117.412 1.120 RESID 32 (C): HA 4.679 4.679 4.199 0.480 RESID 32 (C): C 174.111 174.111 175.399 -1.288 RESID 32 (C): CA 55.450 55.450 57.615 -2.165 RESID 32 (C): CB 42.316 42.316 27.984 14.332 RESID 32 (C): H 7.708 7.708 7.759 -0.051 RESID 33 (S): N 117.584 117.584 117.696 -0.112 RESID 33 (S): HA 4.628 4.628 4.647 -0.020 RESID 33 (S): C 174.102 174.102 173.553 0.549 RESID 33 (S): CA 58.439 58.439 57.901 0.538 RESID 33 (S): CB 64.587 64.587 64.028 0.559 RESID 33 (S): H 8.559 8.559 8.467 0.092 RESID 34 (K): N 123.934 123.934 126.994 -3.060 RESID 34 (K): HA 4.162 4.162 4.478 -0.316 RESID 34 (K): C 177.288 177.288 176.029 1.259 RESID 34 (K): CA 57.327 57.327 56.828 0.499 RESID 34 (K): CB 34.576 34.576 33.024 1.552 RESID 34 (K): H 8.492 8.492 8.851 -0.359 RESID 35 (T): N 111.686 111.686 113.122 -1.436 RESID 35 (T): HA 5.011 5.011 5.053 -0.042 RESID 35 (T): C 175.979 175.979 174.466 1.513 RESID 35 (T): CA 60.111 60.111 59.996 0.115 RESID 35 (T): CB 74.169 74.169 71.514 2.655 RESID 35 (T): H 8.621 8.621 8.054 0.567 RESID 36 (C): N 120.499 120.499 120.736 -0.237 RESID 36 (C): HA 5.365 5.365 5.194 0.171 RESID 36 (C): C 177.591 177.591 176.729 0.862 RESID 36 (C): CA 53.590 53.590 59.941 -6.351 RESID 36 (C): CB 36.183 36.183 28.861 7.322 RESID 36 (C): H 8.851 8.851 8.527 0.324 RESID 37 (G): N 112.382 112.382 110.785 1.597 RESID 37 (G): C 171.490 171.490 173.410 -1.920 RESID 37 (G): CA 45.204 45.204 45.359 -0.155 RESID 37 (G): H 8.725 8.725 8.543 0.182 N HA C CA CB H RESID 3 (N): 0.877 0.234 1.517 -0.121 -2.131 0.752 RESID 4 (S): 2.918 -0.298 0.523 1.145 -0.562 0.250 RESID 5 (K): 0.607 -0.139 -0.793 -0.420 0.349 -0.294 RESID 6 (G): -1.413 ----- -0.694 -0.606 ----- 0.613 RESID 7 (T): -0.956 -0.254 2.928 1.399 0.254 0.152 RESID 8 (P): ----- -0.197 ----- 1.405 -0.021 ----- RESID 9 (C): 0.206 0.144 -1.142 -3.347 18.160 -0.779 RESID 10 (T): -1.271 -0.422 -0.226 1.449 0.010 1.099 RESID 11 (N): 2.294 -0.073 -0.561 -0.492 0.426 0.725 RESID 12 (A): 0.762 -0.442 -0.376 1.464 0.462 0.025 RESID 13 (D): -2.728 -0.021 0.186 -0.431 -0.690 -0.419 RESID 14 (E): -0.379 -0.067 2.113 0.205 2.041 -0.014 RESID 15 (C): -0.061 0.164 -0.319 -5.497 10.549 -0.358 RESID 16 (C): 2.845 0.303 0.005 -5.338 11.970 0.572 RESID 17 (G): 1.862 ----- 1.107 0.288 ----- 0.853 RESID 18 (G): -3.527 ----- -0.670 0.879 ----- -0.118 RESID 19 (K): -0.611 0.151 -0.938 -0.329 1.637 -0.504 RESID 20 (C): 3.211 -0.179 -1.249 -2.096 15.078 0.379 RESID 21 (A): -1.297 0.188 1.487 -0.237 1.796 -0.330 RESID 22 (Y): 0.573 -0.280 0.430 3.277 -1.160 0.474 RESID 23 (N): -0.054 -0.337 1.306 0.050 -0.070 -0.302 RESID 24 (V): -1.961 -0.457 0.239 2.860 -1.898 0.062 RESID 25 (W): 0.292 -0.430 0.358 0.504 -1.095 -0.136 RESID 26 (N): -1.529 -0.084 0.433 -0.279 -0.845 0.371 RESID 27 (C): 0.574 0.028 -1.309 -0.348 14.584 0.082 RESID 28 (I): 1.409 -0.122 -0.268 -1.262 0.943 0.187 RESID 29 (G): 5.826 ----- 0.730 -0.106 ----- 0.405 RESID 30 (G): -2.649 ----- -0.377 0.719 ----- -0.013 RESID 31 (G): 1.195 ----- -0.382 0.716 ----- 0.249 RESID 32 (C): 1.120 0.480 -1.288 -2.165 14.332 -0.051 RESID 33 (S): -0.112 -0.020 0.549 0.538 0.559 0.092 RESID 34 (K): -3.060 -0.316 1.259 0.499 1.552 -0.359 RESID 35 (T): -1.436 -0.042 1.513 0.115 2.655 0.567 RESID 36 (C): -0.237 0.171 0.862 -6.351 7.322 0.324 RESID 37 (G): 1.597 ----- -1.920 -0.155 ----- 0.182 DATA CS_STAT_INFO N RMS: 1.960 ppm Count: 34 Average Difference: -0.144 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 43 Average Difference: 0.034 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 35 Average Difference: -0.124 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 2.132 ppm Count: 36 Average Difference: 0.424 +/- 2.119 ppm DATA CS_STAT_INFO CB RMS: 7.082 ppm Count: 29 Average Difference: -3.722 +/- 6.132 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 34 Average Difference: -0.139 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.824 -0.110 RESID 2 (C): C 173.194 173.194 172.924 0.270 RESID 2 (C): CA 54.527 54.527 57.324 -2.797 RESID 2 (C): CB 42.266 42.266 30.849 11.417 RESID 3 (N): N 118.989 118.989 118.016 0.973 RESID 3 (N): HA 5.231 5.231 5.032 0.199 RESID 3 (N): C 175.422 175.422 173.628 1.794 RESID 3 (N): CA 52.515 52.515 52.693 -0.178 RESID 3 (N): CB 39.858 39.858 41.679 -1.821 RESID 3 (N): H 9.165 9.165 8.506 0.659 RESID 4 (S): N 118.061 118.061 114.845 3.216 RESID 4 (S): HA 4.368 4.368 4.734 -0.366 RESID 4 (S): C 174.380 174.380 173.862 0.518 RESID 4 (S): CA 58.144 58.144 56.915 1.229 RESID 4 (S): CB 64.959 64.959 65.665 -0.706 RESID 4 (S): H 8.840 8.840 8.388 0.452 RESID 5 (K): N 123.179 123.179 122.214 0.965 RESID 5 (K): HA 3.793 3.793 4.071 -0.278 RESID 5 (K): C 176.787 176.787 177.576 -0.789 RESID 5 (K): CA 57.710 57.710 58.197 -0.487 RESID 5 (K): CB 32.685 32.685 32.274 0.411 RESID 5 (K): H 8.570 8.570 8.745 -0.175 RESID 6 (G): N 113.621 113.621 114.823 -1.202 RESID 6 (G): C 173.787 173.787 174.569 -0.782 RESID 6 (G): CA 44.885 44.885 45.341 -0.456 RESID 6 (G): H 9.218 9.218 8.572 0.646 RESID 7 (T): N 117.669 117.669 118.361 -0.692 RESID 7 (T): HA 4.470 4.470 4.692 -0.222 RESID 7 (T): C 175.386 175.386 172.382 3.004 RESID 7 (T): CA 61.528 61.528 59.462 2.066 RESID 7 (T): CB 70.004 70.004 69.894 0.110 RESID 7 (T): H 7.693 7.693 7.542 0.151 RESID 8 (P): HA 4.846 4.846 5.054 -0.208 RESID 8 (P): CA 63.715 63.715 62.592 1.123 RESID 8 (P): CB 32.544 32.544 32.200 0.344 RESID 9 (C): N 117.953 117.953 118.640 -0.687 RESID 9 (C): HA 4.981 4.981 4.871 0.110 RESID 9 (C): C 172.530 172.530 173.737 -1.207 RESID 9 (C): CA 53.720 53.720 57.213 -3.493 RESID 9 (C): CB 48.546 48.546 30.708 17.838 RESID 9 (C): H 8.053 8.053 8.791 -0.738 RESID 10 (T): N 113.269 113.269 113.825 -0.556 RESID 10 (T): HA 4.229 4.229 4.368 -0.139 RESID 10 (T): C 173.661 173.661 173.987 -0.326 RESID 10 (T): CA 63.650 63.650 62.371 1.279 RESID 10 (T): CB 70.040 70.040 69.281 0.759 RESID 10 (T): H 9.547 9.547 8.394 1.153 RESID 11 (N): N 120.288 120.288 117.774 2.514 RESID 11 (N): HA 4.844 4.844 4.967 -0.123 RESID 11 (N): C 174.703 174.703 174.989 -0.286 RESID 11 (N): CA 52.019 52.019 52.635 -0.616 RESID 11 (N): CB 42.021 42.021 41.425 0.596 RESID 11 (N): H 8.256 8.256 7.600 0.656 RESID 12 (A): N 124.008 124.008 123.330 0.678 RESID 12 (A): HA 3.605 3.605 4.077 -0.472 RESID 12 (A): C 178.484 178.484 178.448 0.036 RESID 12 (A): CA 55.905 55.905 54.297 1.608 RESID 12 (A): CB 18.819 18.819 18.416 0.403 RESID 12 (A): H 8.720 8.720 8.695 0.025 RESID 13 (D): N 114.276 114.276 117.406 -3.130 RESID 13 (D): HA 4.361 4.361 4.356 0.005 RESID 13 (D): C 177.288 177.288 177.580 -0.292 RESID 13 (D): CA 55.785 55.785 56.684 -0.898 RESID 13 (D): CB 39.745 39.745 39.839 -0.094 RESID 13 (D): H 8.271 8.271 8.658 -0.387 RESID 14 (E): N 116.666 116.666 117.147 -0.481 RESID 14 (E): HA 4.214 4.214 4.204 0.010 RESID 14 (E): C 177.726 177.726 175.776 1.950 RESID 14 (E): CA 57.161 57.161 57.842 -0.681 RESID 14 (E): CB 31.897 31.897 30.077 1.820 RESID 14 (E): H 7.521 7.521 7.691 -0.170 RESID 15 (C): N 117.891 117.891 117.542 0.349 RESID 15 (C): HA 5.115 5.115 4.696 0.419 RESID 15 (C): C 176.361 176.361 176.698 -0.337 RESID 15 (C): CA 53.135 53.135 58.668 -5.533 RESID 15 (C): CB 38.011 38.011 27.108 10.903 RESID 15 (C): H 7.896 7.896 8.102 -0.206 RESID 16 (C): N 127.154 127.154 124.907 2.247 RESID 16 (C): HA 4.512 4.512 4.212 0.300 RESID 16 (C): C 176.428 176.428 176.511 -0.083 RESID 16 (C): CA 56.768 56.768 62.377 -5.609 RESID 16 (C): CB 38.457 38.457 26.639 11.818 RESID 16 (C): H 9.801 9.801 8.990 0.811 RESID 17 (G): N 107.375 107.375 106.093 1.282 RESID 17 (G): C 175.703 175.703 174.306 1.397 RESID 17 (G): CA 45.462 45.462 45.233 0.229 RESID 17 (G): H 9.092 9.092 8.098 0.994 RESID 18 (G): N 104.733 104.733 108.010 -3.277 RESID 18 (G): C 173.192 173.192 173.787 -0.595 RESID 18 (G): CA 45.942 45.942 44.917 1.025 RESID 18 (G): H 7.602 7.602 7.663 -0.061 RESID 19 (K): N 117.332 117.332 118.009 -0.677 RESID 19 (K): HA 4.611 4.611 4.424 0.187 RESID 19 (K): C 174.052 174.052 174.889 -0.837 RESID 19 (K): CA 54.913 54.913 55.316 -0.403 RESID 19 (K): CB 35.238 35.238 33.565 1.673 RESID 19 (K): H 7.561 7.561 8.044 -0.483 RESID 20 (C): N 124.545 124.545 121.425 3.120 RESID 20 (C): HA 4.888 4.888 5.196 -0.308 RESID 20 (C): C 172.653 172.653 173.594 -0.941 RESID 20 (C): CA 55.450 55.450 57.439 -1.989 RESID 20 (C): CB 41.038 41.038 26.350 14.688 RESID 20 (C): H 8.750 8.750 8.301 0.449 RESID 21 (A): N 129.652 129.652 130.490 -0.838 RESID 21 (A): HA 4.571 4.571 4.364 0.207 RESID 21 (A): C 176.192 176.192 174.765 1.427 RESID 21 (A): CA 51.185 51.185 51.428 -0.243 RESID 21 (A): CB 22.948 22.948 21.103 1.845 RESID 21 (A): H 8.425 8.425 8.768 -0.343 RESID 22 (Y): N 119.615 119.615 119.300 0.315 RESID 22 (Y): HA 4.586 4.586 4.802 -0.216 RESID 22 (Y): C 175.973 175.973 175.551 0.422 RESID 22 (Y): CA 59.127 59.127 56.067 3.060 RESID 22 (Y): CB 38.138 38.138 39.200 -1.062 RESID 22 (Y): H 8.260 8.260 7.838 0.422 RESID 23 (N): N 122.652 122.652 122.705 -0.053 RESID 23 (N): HA 4.662 4.662 5.043 -0.381 RESID 23 (N): C 175.296 175.296 173.980 1.316 RESID 23 (N): CA 53.357 53.357 53.433 -0.076 RESID 23 (N): CB 38.989 38.989 38.868 0.121 RESID 23 (N): H 8.761 8.761 9.101 -0.340 RESID 24 (V): N 120.619 120.619 121.012 -0.393 RESID 24 (V): HA 4.076 4.076 4.539 -0.463 RESID 24 (V): C 176.445 176.445 175.848 0.597 RESID 24 (V): CA 62.851 62.851 60.709 2.142 RESID 24 (V): CB 32.307 32.307 34.363 -2.056 RESID 24 (V): H 8.222 8.222 8.106 0.116 RESID 25 (W): N 122.870 122.870 120.958 1.912 RESID 25 (W): HA 4.477 4.477 4.981 -0.504 RESID 25 (W): C 176.192 176.192 175.913 0.279 RESID 25 (W): CA 58.344 58.344 57.343 1.001 RESID 25 (W): CB 28.650 28.650 30.192 -1.542 RESID 25 (W): H 7.974 7.974 7.794 0.180 RESID 26 (N): N 117.371 117.371 117.890 -0.519 RESID 26 (N): HA 4.492 4.492 4.631 -0.139 RESID 26 (N): C 174.308 174.308 173.758 0.550 RESID 26 (N): CA 52.441 52.441 52.791 -0.350 RESID 26 (N): CB 37.444 37.444 38.937 -1.493 RESID 26 (N): H 7.619 7.619 7.389 0.230 RESID 27 (C): N 119.596 119.596 119.747 -0.151 RESID 27 (C): HA 4.592 4.592 4.537 0.055 RESID 27 (C): C 173.563 173.563 173.785 -0.222 RESID 27 (C): CA 56.965 56.965 56.972 -0.007 RESID 27 (C): CB 40.911 40.911 26.171 14.740 RESID 27 (C): H 7.747 7.747 7.765 -0.018 RESID 28 (I): N 123.891 123.891 124.194 -0.303 RESID 28 (I): HA 3.994 3.994 3.990 0.004 RESID 28 (I): C 176.495 176.495 176.710 -0.215 RESID 28 (I): CA 61.032 61.032 60.479 0.553 RESID 28 (I): CB 39.272 39.272 38.302 0.970 RESID 28 (I): H 8.296 8.296 7.854 0.442 RESID 29 (G): N 113.320 113.320 111.765 1.555 RESID 29 (G): C 174.844 174.844 174.235 0.609 RESID 29 (G): CA 44.848 44.848 45.688 -0.840 RESID 29 (G): H 8.076 8.076 8.572 -0.496 RESID 30 (G): N 108.103 108.103 111.308 -3.205 RESID 30 (G): C 174.844 174.844 174.735 0.109 RESID 30 (G): CA 46.215 46.215 44.441 1.774 RESID 30 (G): H 8.273 8.273 7.961 0.312 RESID 31 (G): N 109.158 109.158 109.948 -0.790 RESID 31 (G): C 174.574 174.574 173.866 0.708 RESID 31 (G): CA 45.668 45.668 44.517 1.151 RESID 31 (G): H 8.457 8.457 8.182 0.275 RESID 32 (C): N 118.532 118.532 117.878 0.654 RESID 32 (C): HA 4.679 4.679 4.577 0.102 RESID 32 (C): C 174.111 174.111 174.326 -0.215 RESID 32 (C): CA 55.450 55.450 57.056 -1.607 RESID 32 (C): CB 42.316 42.316 29.657 12.659 RESID 32 (C): H 7.708 7.708 7.816 -0.108 RESID 33 (S): N 117.584 117.584 117.276 0.308 RESID 33 (S): HA 4.628 4.628 4.688 -0.060 RESID 33 (S): C 174.102 174.102 173.553 0.549 RESID 33 (S): CA 58.439 58.439 57.871 0.568 RESID 33 (S): CB 64.587 64.587 64.558 0.029 RESID 33 (S): H 8.559 8.559 8.525 0.034 RESID 34 (K): N 123.934 123.934 126.805 -2.871 RESID 34 (K): HA 4.162 4.162 4.470 -0.308 RESID 34 (K): C 177.288 177.288 176.246 1.042 RESID 34 (K): CA 57.327 57.327 56.639 0.688 RESID 34 (K): CB 34.576 34.576 33.043 1.533 RESID 34 (K): H 8.492 8.492 8.825 -0.333 RESID 35 (T): N 111.686 111.686 112.585 -0.899 RESID 35 (T): HA 5.011 5.011 5.133 -0.122 RESID 35 (T): C 175.979 175.979 174.260 1.719 RESID 35 (T): CA 60.111 60.111 60.059 0.052 RESID 35 (T): CB 74.169 74.169 71.766 2.403 RESID 35 (T): H 8.621 8.621 7.905 0.716 RESID 36 (C): N 120.499 120.499 119.848 0.651 RESID 36 (C): HA 5.365 5.365 5.188 0.177 RESID 36 (C): C 177.591 177.591 176.626 0.965 RESID 36 (C): CA 53.590 53.590 60.092 -6.502 RESID 36 (C): CB 36.183 36.183 29.121 7.062 RESID 36 (C): H 8.851 8.851 8.694 0.157 RESID 37 (G): N 112.382 112.382 110.334 2.048 RESID 37 (G): C 171.490 171.490 173.638 -2.148 RESID 37 (G): CA 45.204 45.204 45.465 -0.261 RESID 37 (G): H 8.725 8.725 8.506 0.219 N HA C CA CB H RESID 3 (N): 0.973 0.199 1.794 -0.178 -1.821 0.659 RESID 4 (S): 3.216 -0.366 0.518 1.229 -0.706 0.452 RESID 5 (K): 0.965 -0.278 -0.789 -0.487 0.411 -0.175 RESID 6 (G): -1.202 ----- -0.782 -0.456 ----- 0.646 RESID 7 (T): -0.692 -0.222 3.004 2.066 0.110 0.151 RESID 8 (P): ----- -0.208 ----- 1.123 0.344 ----- RESID 9 (C): -0.687 0.110 -1.207 -3.493 17.838 -0.738 RESID 10 (T): -0.556 -0.139 -0.326 1.279 0.759 1.153 RESID 11 (N): 2.514 -0.123 -0.286 -0.616 0.596 0.656 RESID 12 (A): 0.678 -0.472 0.036 1.608 0.403 0.025 RESID 13 (D): -3.130 0.005 -0.292 -0.898 -0.094 -0.387 RESID 14 (E): -0.481 0.010 1.950 -0.681 1.820 -0.170 RESID 15 (C): 0.349 0.419 -0.337 -5.533 10.903 -0.206 RESID 16 (C): 2.247 0.300 -0.083 -5.609 11.818 0.811 RESID 17 (G): 1.282 ----- 1.397 0.229 ----- 0.994 RESID 18 (G): -3.277 ----- -0.595 1.025 ----- -0.061 RESID 19 (K): -0.677 0.187 -0.837 -0.403 1.673 -0.483 RESID 20 (C): 3.120 -0.308 -0.941 -1.989 14.688 0.449 RESID 21 (A): -0.838 0.207 1.427 -0.243 1.845 -0.343 RESID 22 (Y): 0.315 -0.216 0.422 3.060 -1.062 0.422 RESID 23 (N): -0.053 -0.381 1.316 -0.076 0.121 -0.340 RESID 24 (V): -0.393 -0.463 0.597 2.142 -2.056 0.116 RESID 25 (W): 1.912 -0.504 0.279 1.001 -1.542 0.180 RESID 26 (N): -0.519 -0.139 0.550 -0.350 -1.493 0.230 RESID 27 (C): -0.151 0.055 -0.222 -0.007 14.740 -0.018 RESID 28 (I): -0.303 0.004 -0.215 0.553 0.970 0.442 RESID 29 (G): 1.555 ----- 0.609 -0.840 ----- -0.496 RESID 30 (G): -3.205 ----- 0.109 1.774 ----- 0.312 RESID 31 (G): -0.790 ----- 0.708 1.151 ----- 0.275 RESID 32 (C): 0.654 0.102 -0.215 -1.607 12.659 -0.108 RESID 33 (S): 0.308 -0.060 0.549 0.568 0.029 0.034 RESID 34 (K): -2.871 -0.308 1.042 0.688 1.533 -0.333 RESID 35 (T): -0.899 -0.122 1.719 0.052 2.403 0.716 RESID 36 (C): 0.651 0.177 0.965 -6.502 7.062 0.157 RESID 37 (G): 2.048 ----- -2.148 -0.261 ----- 0.219 DATA CS_STAT_INFO N RMS: 1.645 ppm Count: 34 Average Difference: -0.061 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 43 Average Difference: 0.021 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 35 Average Difference: -0.285 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 2.154 ppm Count: 36 Average Difference: 0.374 +/- 2.152 ppm DATA CS_STAT_INFO CB RMS: 6.908 ppm Count: 29 Average Difference: -3.633 +/- 5.980 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 34 Average Difference: -0.154 +/- 0.452 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.825 -0.111 RESID 2 (C): C 173.194 173.194 173.892 -0.698 RESID 2 (C): CA 54.527 54.527 58.016 -3.489 RESID 2 (C): CB 42.266 42.266 30.015 12.251 RESID 3 (N): N 118.989 118.989 118.066 0.923 RESID 3 (N): HA 5.231 5.231 5.020 0.211 RESID 3 (N): C 175.422 175.422 174.023 1.399 RESID 3 (N): CA 52.515 52.515 52.720 -0.205 RESID 3 (N): CB 39.858 39.858 42.171 -2.313 RESID 3 (N): H 9.165 9.165 8.462 0.703 RESID 4 (S): N 118.061 118.061 115.109 2.952 RESID 4 (S): HA 4.368 4.368 4.763 -0.395 RESID 4 (S): C 174.380 174.380 173.753 0.627 RESID 4 (S): CA 58.144 58.144 56.907 1.238 RESID 4 (S): CB 64.959 64.959 66.011 -1.052 RESID 4 (S): H 8.840 8.840 8.495 0.345 RESID 5 (K): N 123.179 123.179 122.159 1.020 RESID 5 (K): HA 3.793 3.793 3.911 -0.118 RESID 5 (K): C 176.787 176.787 177.850 -1.063 RESID 5 (K): CA 57.710 57.710 58.274 -0.564 RESID 5 (K): CB 32.685 32.685 32.584 0.101 RESID 5 (K): H 8.570 8.570 8.719 -0.149 RESID 6 (G): N 113.621 113.621 114.460 -0.839 RESID 6 (G): C 173.787 173.787 174.663 -0.876 RESID 6 (G): CA 44.885 44.885 45.420 -0.535 RESID 6 (G): H 9.218 9.218 8.569 0.649 RESID 7 (T): N 117.669 117.669 118.310 -0.641 RESID 7 (T): HA 4.470 4.470 4.688 -0.218 RESID 7 (T): C 175.386 175.386 172.394 2.992 RESID 7 (T): CA 61.528 61.528 59.456 2.071 RESID 7 (T): CB 70.004 70.004 69.902 0.102 RESID 7 (T): H 7.693 7.693 7.530 0.163 RESID 8 (P): HA 4.846 4.846 5.086 -0.240 RESID 8 (P): CA 63.715 63.715 62.537 1.178 RESID 8 (P): CB 32.544 32.544 32.243 0.301 RESID 9 (C): N 117.953 117.953 118.347 -0.394 RESID 9 (C): HA 4.981 4.981 4.827 0.154 RESID 9 (C): C 172.530 172.530 173.657 -1.127 RESID 9 (C): CA 53.720 53.720 57.224 -3.504 RESID 9 (C): CB 48.546 48.546 30.752 17.794 RESID 9 (C): H 8.053 8.053 8.733 -0.680 RESID 10 (T): N 113.269 113.269 113.749 -0.480 RESID 10 (T): HA 4.229 4.229 4.508 -0.279 RESID 10 (T): C 173.661 173.661 173.758 -0.097 RESID 10 (T): CA 63.650 63.650 62.411 1.239 RESID 10 (T): CB 70.040 70.040 69.499 0.541 RESID 10 (T): H 9.547 9.547 8.375 1.172 RESID 11 (N): N 120.288 120.288 118.228 2.060 RESID 11 (N): HA 4.844 4.844 4.868 -0.024 RESID 11 (N): C 174.703 174.703 175.175 -0.472 RESID 11 (N): CA 52.019 52.019 52.308 -0.289 RESID 11 (N): CB 42.021 42.021 41.381 0.640 RESID 11 (N): H 8.256 8.256 7.596 0.660 RESID 12 (A): N 124.008 124.008 123.444 0.564 RESID 12 (A): HA 3.605 3.605 4.066 -0.461 RESID 12 (A): C 178.484 178.484 178.717 -0.233 RESID 12 (A): CA 55.905 55.905 54.394 1.511 RESID 12 (A): CB 18.819 18.819 18.450 0.369 RESID 12 (A): H 8.720 8.720 8.701 0.019 RESID 13 (D): N 114.276 114.276 117.505 -3.229 RESID 13 (D): HA 4.361 4.361 4.344 0.017 RESID 13 (D): C 177.288 177.288 177.636 -0.348 RESID 13 (D): CA 55.785 55.785 57.235 -1.450 RESID 13 (D): CB 39.745 39.745 40.244 -0.499 RESID 13 (D): H 8.271 8.271 8.630 -0.359 RESID 14 (E): N 116.666 116.666 117.260 -0.594 RESID 14 (E): HA 4.214 4.214 4.197 0.017 RESID 14 (E): C 177.726 177.726 175.766 1.960 RESID 14 (E): CA 57.161 57.161 57.806 -0.645 RESID 14 (E): CB 31.897 31.897 30.000 1.897 RESID 14 (E): H 7.521 7.521 7.669 -0.148 RESID 15 (C): N 117.891 117.891 117.499 0.392 RESID 15 (C): HA 5.115 5.115 4.705 0.410 RESID 15 (C): C 176.361 176.361 176.650 -0.289 RESID 15 (C): CA 53.135 53.135 58.637 -5.502 RESID 15 (C): CB 38.011 38.011 27.209 10.802 RESID 15 (C): H 7.896 7.896 8.116 -0.220 RESID 16 (C): N 127.154 127.154 124.722 2.432 RESID 16 (C): HA 4.512 4.512 4.199 0.313 RESID 16 (C): C 176.428 176.428 176.502 -0.074 RESID 16 (C): CA 56.768 56.768 62.361 -5.593 RESID 16 (C): CB 38.457 38.457 26.692 11.765 RESID 16 (C): H 9.801 9.801 9.010 0.791 RESID 17 (G): N 107.375 107.375 106.065 1.310 RESID 17 (G): C 175.703 175.703 174.341 1.362 RESID 17 (G): CA 45.462 45.462 45.309 0.153 RESID 17 (G): H 9.092 9.092 7.959 1.133 RESID 18 (G): N 104.733 104.733 107.980 -3.247 RESID 18 (G): C 173.192 173.192 173.777 -0.585 RESID 18 (G): CA 45.942 45.942 44.914 1.028 RESID 18 (G): H 7.602 7.602 7.697 -0.095 RESID 19 (K): N 117.332 117.332 117.983 -0.651 RESID 19 (K): HA 4.611 4.611 4.427 0.184 RESID 19 (K): C 174.052 174.052 174.864 -0.812 RESID 19 (K): CA 54.913 54.913 55.311 -0.398 RESID 19 (K): CB 35.238 35.238 33.579 1.659 RESID 19 (K): H 7.561 7.561 8.040 -0.479 RESID 20 (C): N 124.545 124.545 121.669 2.876 RESID 20 (C): HA 4.888 4.888 5.272 -0.384 RESID 20 (C): C 172.653 172.653 173.608 -0.955 RESID 20 (C): CA 55.450 55.450 57.353 -1.903 RESID 20 (C): CB 41.038 41.038 26.527 14.511 RESID 20 (C): H 8.750 8.750 8.333 0.417 RESID 21 (A): N 129.652 129.652 130.736 -1.084 RESID 21 (A): HA 4.571 4.571 4.384 0.187 RESID 21 (A): C 176.192 176.192 174.564 1.628 RESID 21 (A): CA 51.185 51.185 51.502 -0.317 RESID 21 (A): CB 22.948 22.948 21.382 1.566 RESID 21 (A): H 8.425 8.425 8.782 -0.357 RESID 22 (Y): N 119.615 119.615 118.859 0.756 RESID 22 (Y): HA 4.586 4.586 4.866 -0.280 RESID 22 (Y): C 175.973 175.973 175.498 0.475 RESID 22 (Y): CA 59.127 59.127 55.916 3.211 RESID 22 (Y): CB 38.138 38.138 39.291 -1.153 RESID 22 (Y): H 8.260 8.260 7.783 0.477 RESID 23 (N): N 122.652 122.652 122.534 0.118 RESID 23 (N): HA 4.662 4.662 5.033 -0.371 RESID 23 (N): C 175.296 175.296 173.987 1.309 RESID 23 (N): CA 53.357 53.357 53.295 0.061 RESID 23 (N): CB 38.989 38.989 39.018 -0.029 RESID 23 (N): H 8.761 8.761 8.974 -0.213 RESID 24 (V): N 120.619 120.619 121.877 -1.258 RESID 24 (V): HA 4.076 4.076 4.567 -0.491 RESID 24 (V): C 176.445 176.445 176.342 0.103 RESID 24 (V): CA 62.851 62.851 60.699 2.152 RESID 24 (V): CB 32.307 32.307 34.232 -1.925 RESID 24 (V): H 8.222 8.222 8.283 -0.061 RESID 25 (W): N 122.870 122.870 122.473 0.397 RESID 25 (W): HA 4.477 4.477 4.894 -0.417 RESID 25 (W): C 176.192 176.192 175.917 0.275 RESID 25 (W): CA 58.344 58.344 58.375 -0.031 RESID 25 (W): CB 28.650 28.650 29.565 -0.915 RESID 25 (W): H 7.974 7.974 8.191 -0.217 RESID 26 (N): N 117.371 117.371 118.489 -1.118 RESID 26 (N): HA 4.492 4.492 4.570 -0.078 RESID 26 (N): C 174.308 174.308 174.902 -0.594 RESID 26 (N): CA 52.441 52.441 52.936 -0.495 RESID 26 (N): CB 37.444 37.444 38.716 -1.272 RESID 26 (N): H 7.619 7.619 7.223 0.396 RESID 27 (C): N 119.596 119.596 120.430 -0.834 RESID 27 (C): HA 4.592 4.592 4.482 0.110 RESID 27 (C): C 173.563 173.563 175.239 -1.676 RESID 27 (C): CA 56.965 56.965 57.267 -0.302 RESID 27 (C): CB 40.911 40.911 24.810 16.101 RESID 27 (C): H 7.747 7.747 7.964 -0.217 RESID 28 (I): N 123.891 123.891 122.040 1.851 RESID 28 (I): HA 3.994 3.994 3.995 -0.001 RESID 28 (I): C 176.495 176.495 176.597 -0.102 RESID 28 (I): CA 61.032 61.032 63.364 -2.332 RESID 28 (I): CB 39.272 39.272 38.570 0.702 RESID 28 (I): H 8.296 8.296 7.288 1.008 RESID 29 (G): N 113.320 113.320 106.857 6.463 RESID 29 (G): C 174.844 174.844 174.204 0.640 RESID 29 (G): CA 44.848 44.848 44.879 -0.031 RESID 29 (G): H 8.076 8.076 7.807 0.269 RESID 30 (G): N 108.103 108.103 110.922 -2.819 RESID 30 (G): C 174.844 174.844 175.164 -0.320 RESID 30 (G): CA 46.215 46.215 45.527 0.688 RESID 30 (G): H 8.273 8.273 8.155 0.118 RESID 31 (G): N 109.158 109.158 107.887 1.271 RESID 31 (G): C 174.574 174.574 174.832 -0.258 RESID 31 (G): CA 45.668 45.668 45.072 0.596 RESID 31 (G): H 8.457 8.457 8.290 0.167 RESID 32 (C): N 118.532 118.532 116.848 1.684 RESID 32 (C): HA 4.679 4.679 4.160 0.519 RESID 32 (C): C 174.111 174.111 175.421 -1.310 RESID 32 (C): CA 55.450 55.450 57.865 -2.415 RESID 32 (C): CB 42.316 42.316 27.893 14.423 RESID 32 (C): H 7.708 7.708 7.554 0.154 RESID 33 (S): N 117.584 117.584 117.419 0.165 RESID 33 (S): HA 4.628 4.628 4.612 0.016 RESID 33 (S): C 174.102 174.102 173.352 0.750 RESID 33 (S): CA 58.439 58.439 57.764 0.674 RESID 33 (S): CB 64.587 64.587 63.798 0.789 RESID 33 (S): H 8.559 8.559 8.461 0.098 RESID 34 (K): N 123.934 123.934 127.422 -3.488 RESID 34 (K): HA 4.162 4.162 4.465 -0.303 RESID 34 (K): C 177.288 177.288 176.109 1.179 RESID 34 (K): CA 57.327 57.327 56.541 0.786 RESID 34 (K): CB 34.576 34.576 33.108 1.468 RESID 34 (K): H 8.492 8.492 8.872 -0.380 RESID 35 (T): N 111.686 111.686 112.300 -0.614 RESID 35 (T): HA 5.011 5.011 5.164 -0.153 RESID 35 (T): C 175.979 175.979 174.435 1.544 RESID 35 (T): CA 60.111 60.111 59.951 0.160 RESID 35 (T): CB 74.169 74.169 72.001 2.167 RESID 35 (T): H 8.621 8.621 8.083 0.538 RESID 36 (C): N 120.499 120.499 120.322 0.177 RESID 36 (C): HA 5.365 5.365 5.255 0.110 RESID 36 (C): C 177.591 177.591 176.744 0.847 RESID 36 (C): CA 53.590 53.590 59.929 -6.339 RESID 36 (C): CB 36.183 36.183 28.998 7.185 RESID 36 (C): H 8.851 8.851 8.567 0.284 RESID 37 (G): N 112.382 112.382 109.940 2.442 RESID 37 (G): C 171.490 171.490 173.346 -1.856 RESID 37 (G): CA 45.204 45.204 45.631 -0.427 RESID 37 (G): H 8.725 8.725 8.545 0.180 N HA C CA CB H RESID 3 (N): 0.923 0.211 1.399 -0.205 -2.313 0.703 RESID 4 (S): 2.952 -0.395 0.627 1.238 -1.052 0.345 RESID 5 (K): 1.020 -0.118 -1.063 -0.564 0.101 -0.149 RESID 6 (G): -0.839 ----- -0.876 -0.535 ----- 0.649 RESID 7 (T): -0.641 -0.218 2.992 2.071 0.102 0.163 RESID 8 (P): ----- -0.240 ----- 1.178 0.301 ----- RESID 9 (C): -0.394 0.154 -1.127 -3.504 17.794 -0.680 RESID 10 (T): -0.480 -0.279 -0.097 1.239 0.541 1.172 RESID 11 (N): 2.060 -0.024 -0.472 -0.289 0.640 0.660 RESID 12 (A): 0.564 -0.461 -0.233 1.511 0.369 0.019 RESID 13 (D): -3.229 0.017 -0.348 -1.450 -0.499 -0.359 RESID 14 (E): -0.594 0.017 1.960 -0.645 1.897 -0.148 RESID 15 (C): 0.392 0.410 -0.289 -5.502 10.802 -0.220 RESID 16 (C): 2.432 0.313 -0.074 -5.593 11.765 0.791 RESID 17 (G): 1.310 ----- 1.362 0.153 ----- 1.133 RESID 18 (G): -3.247 ----- -0.585 1.028 ----- -0.095 RESID 19 (K): -0.651 0.184 -0.812 -0.398 1.659 -0.479 RESID 20 (C): 2.876 -0.384 -0.955 -1.903 14.511 0.417 RESID 21 (A): -1.084 0.187 1.628 -0.317 1.566 -0.357 RESID 22 (Y): 0.756 -0.280 0.475 3.211 -1.153 0.477 RESID 23 (N): 0.118 -0.371 1.309 0.061 -0.029 -0.213 RESID 24 (V): -1.258 -0.491 0.103 2.152 -1.925 -0.061 RESID 25 (W): 0.397 -0.417 0.275 -0.031 -0.915 -0.217 RESID 26 (N): -1.118 -0.078 -0.594 -0.495 -1.272 0.396 RESID 27 (C): -0.834 0.110 -1.676 -0.302 16.101 -0.217 RESID 28 (I): 1.851 -0.001 -0.102 -2.332 0.702 1.008 RESID 29 (G): 6.463 ----- 0.640 -0.031 ----- 0.269 RESID 30 (G): -2.819 ----- -0.320 0.688 ----- 0.118 RESID 31 (G): 1.271 ----- -0.258 0.596 ----- 0.167 RESID 32 (C): 1.684 0.519 -1.310 -2.415 14.423 0.154 RESID 33 (S): 0.165 0.016 0.750 0.674 0.789 0.098 RESID 34 (K): -3.488 -0.303 1.179 0.786 1.468 -0.380 RESID 35 (T): -0.614 -0.153 1.544 0.160 2.167 0.538 RESID 36 (C): 0.177 0.110 0.847 -6.339 7.185 0.284 RESID 37 (G): 2.442 ----- -1.856 -0.427 ----- 0.180 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 34 Average Difference: -0.252 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 43 Average Difference: 0.018 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 35 Average Difference: -0.096 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 2.199 ppm Count: 36 Average Difference: 0.556 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 7.151 ppm Count: 29 Average Difference: -3.723 +/- 6.214 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 34 Average Difference: -0.181 +/- 0.465 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.687 0.027 RESID 2 (C): C 173.194 173.194 172.869 0.325 RESID 2 (C): CA 54.527 54.527 58.682 -4.155 RESID 2 (C): CB 42.266 42.266 29.134 13.132 RESID 3 (N): N 118.989 118.989 118.124 0.865 RESID 3 (N): HA 5.231 5.231 5.032 0.199 RESID 3 (N): C 175.422 175.422 173.667 1.755 RESID 3 (N): CA 52.515 52.515 52.632 -0.117 RESID 3 (N): CB 39.858 39.858 41.807 -1.949 RESID 3 (N): H 9.165 9.165 8.560 0.605 RESID 4 (S): N 118.061 118.061 114.757 3.304 RESID 4 (S): HA 4.368 4.368 4.738 -0.370 RESID 4 (S): C 174.380 174.380 173.932 0.448 RESID 4 (S): CA 58.144 58.144 56.729 1.415 RESID 4 (S): CB 64.959 64.959 65.923 -0.964 RESID 4 (S): H 8.840 8.840 8.463 0.377 RESID 5 (K): N 123.179 123.179 122.770 0.409 RESID 5 (K): HA 3.793 3.793 3.888 -0.095 RESID 5 (K): C 176.787 176.787 177.646 -0.859 RESID 5 (K): CA 57.710 57.710 58.234 -0.524 RESID 5 (K): CB 32.685 32.685 32.530 0.155 RESID 5 (K): H 8.570 8.570 8.927 -0.357 RESID 6 (G): N 113.621 113.621 115.357 -1.736 RESID 6 (G): C 173.787 173.787 174.772 -0.985 RESID 6 (G): CA 44.885 44.885 45.250 -0.365 RESID 6 (G): H 9.218 9.218 8.594 0.624 RESID 7 (T): N 117.669 117.669 118.462 -0.793 RESID 7 (T): HA 4.470 4.470 4.775 -0.305 RESID 7 (T): C 175.386 175.386 172.499 2.887 RESID 7 (T): CA 61.528 61.528 60.077 1.451 RESID 7 (T): CB 70.004 70.004 69.879 0.125 RESID 7 (T): H 7.693 7.693 7.590 0.103 RESID 8 (P): HA 4.846 4.846 5.095 -0.249 RESID 8 (P): CA 63.715 63.715 62.386 1.329 RESID 8 (P): CB 32.544 32.544 32.266 0.278 RESID 9 (C): N 117.953 117.953 118.586 -0.633 RESID 9 (C): HA 4.981 4.981 4.779 0.202 RESID 9 (C): C 172.530 172.530 173.525 -0.995 RESID 9 (C): CA 53.720 53.720 57.186 -3.466 RESID 9 (C): CB 48.546 48.546 30.663 17.883 RESID 9 (C): H 8.053 8.053 8.627 -0.574 RESID 10 (T): N 113.269 113.269 114.220 -0.951 RESID 10 (T): HA 4.229 4.229 4.533 -0.304 RESID 10 (T): C 173.661 173.661 173.998 -0.337 RESID 10 (T): CA 63.650 63.650 62.181 1.469 RESID 10 (T): CB 70.040 70.040 69.393 0.647 RESID 10 (T): H 9.547 9.547 8.412 1.135 RESID 11 (N): N 120.288 120.288 118.070 2.218 RESID 11 (N): HA 4.844 4.844 4.888 -0.043 RESID 11 (N): C 174.703 174.703 175.248 -0.545 RESID 11 (N): CA 52.019 52.019 52.372 -0.353 RESID 11 (N): CB 42.021 42.021 41.467 0.554 RESID 11 (N): H 8.256 8.256 7.616 0.640 RESID 12 (A): N 124.008 124.008 123.314 0.694 RESID 12 (A): HA 3.605 3.605 4.093 -0.487 RESID 12 (A): C 178.484 178.484 178.672 -0.188 RESID 12 (A): CA 55.905 55.905 54.283 1.622 RESID 12 (A): CB 18.819 18.819 18.358 0.461 RESID 12 (A): H 8.720 8.720 8.723 -0.003 RESID 13 (D): N 114.276 114.276 117.148 -2.872 RESID 13 (D): HA 4.361 4.361 4.350 0.011 RESID 13 (D): C 177.288 177.288 177.427 -0.139 RESID 13 (D): CA 55.785 55.785 57.224 -1.439 RESID 13 (D): CB 39.745 39.745 40.194 -0.450 RESID 13 (D): H 8.271 8.271 8.630 -0.359 RESID 14 (E): N 116.666 116.666 117.015 -0.349 RESID 14 (E): HA 4.214 4.214 4.227 -0.013 RESID 14 (E): C 177.726 177.726 175.851 1.875 RESID 14 (E): CA 57.161 57.161 57.601 -0.440 RESID 14 (E): CB 31.897 31.897 30.114 1.783 RESID 14 (E): H 7.521 7.521 7.705 -0.184 RESID 15 (C): N 117.891 117.891 117.526 0.365 RESID 15 (C): HA 5.115 5.115 4.705 0.410 RESID 15 (C): C 176.361 176.361 176.655 -0.294 RESID 15 (C): CA 53.135 53.135 58.654 -5.519 RESID 15 (C): CB 38.011 38.011 27.178 10.833 RESID 15 (C): H 7.896 7.896 8.123 -0.227 RESID 16 (C): N 127.154 127.154 124.668 2.486 RESID 16 (C): HA 4.512 4.512 4.195 0.317 RESID 16 (C): C 176.428 176.428 176.424 0.004 RESID 16 (C): CA 56.768 56.768 62.431 -5.663 RESID 16 (C): CB 38.457 38.457 26.702 11.755 RESID 16 (C): H 9.801 9.801 8.917 0.884 RESID 17 (G): N 107.375 107.375 105.057 2.318 RESID 17 (G): C 175.703 175.703 174.513 1.190 RESID 17 (G): CA 45.462 45.462 45.032 0.430 RESID 17 (G): H 9.092 9.092 8.534 0.558 RESID 18 (G): N 104.733 104.733 108.212 -3.479 RESID 18 (G): C 173.192 173.192 173.968 -0.776 RESID 18 (G): CA 45.942 45.942 45.118 0.824 RESID 18 (G): H 7.602 7.602 7.789 -0.187 RESID 19 (K): N 117.332 117.332 118.018 -0.686 RESID 19 (K): HA 4.611 4.611 4.460 0.151 RESID 19 (K): C 174.052 174.052 174.919 -0.867 RESID 19 (K): CA 54.913 54.913 55.333 -0.420 RESID 19 (K): CB 35.238 35.238 33.584 1.654 RESID 19 (K): H 7.561 7.561 8.076 -0.515 RESID 20 (C): N 124.545 124.545 121.271 3.274 RESID 20 (C): HA 4.888 4.888 5.231 -0.343 RESID 20 (C): C 172.653 172.653 173.913 -1.260 RESID 20 (C): CA 55.450 55.450 57.525 -2.075 RESID 20 (C): CB 41.038 41.038 26.144 14.894 RESID 20 (C): H 8.750 8.750 8.332 0.418 RESID 21 (A): N 129.652 129.652 130.556 -0.904 RESID 21 (A): HA 4.571 4.571 4.394 0.177 RESID 21 (A): C 176.192 176.192 174.911 1.281 RESID 21 (A): CA 51.185 51.185 51.702 -0.517 RESID 21 (A): CB 22.948 22.948 20.896 2.052 RESID 21 (A): H 8.425 8.425 8.785 -0.360 RESID 22 (Y): N 119.615 119.615 120.419 -0.804 RESID 22 (Y): HA 4.586 4.586 4.806 -0.220 RESID 22 (Y): C 175.973 175.973 175.210 0.763 RESID 22 (Y): CA 59.127 59.127 55.818 3.309 RESID 22 (Y): CB 38.138 38.138 38.954 -0.816 RESID 22 (Y): H 8.260 8.260 7.848 0.412 RESID 23 (N): N 122.652 122.652 122.205 0.447 RESID 23 (N): HA 4.662 4.662 5.058 -0.396 RESID 23 (N): C 175.296 175.296 174.111 1.185 RESID 23 (N): CA 53.357 53.357 53.143 0.214 RESID 23 (N): CB 38.989 38.989 39.010 -0.021 RESID 23 (N): H 8.761 8.761 8.904 -0.143 RESID 24 (V): N 120.619 120.619 121.588 -0.969 RESID 24 (V): HA 4.076 4.076 4.433 -0.357 RESID 24 (V): C 176.445 176.445 175.818 0.627 RESID 24 (V): CA 62.851 62.851 61.047 1.804 RESID 24 (V): CB 32.307 32.307 34.349 -2.042 RESID 24 (V): H 8.222 8.222 8.447 -0.225 RESID 25 (W): N 122.870 122.870 123.612 -0.742 RESID 25 (W): HA 4.477 4.477 4.834 -0.357 RESID 25 (W): C 176.192 176.192 175.630 0.562 RESID 25 (W): CA 58.344 58.344 58.321 0.023 RESID 25 (W): CB 28.650 28.650 29.532 -0.882 RESID 25 (W): H 7.974 7.974 8.200 -0.226 RESID 26 (N): N 117.371 117.371 118.257 -0.886 RESID 26 (N): HA 4.492 4.492 4.573 -0.081 RESID 26 (N): C 174.308 174.308 174.498 -0.190 RESID 26 (N): CA 52.441 52.441 52.962 -0.521 RESID 26 (N): CB 37.444 37.444 38.645 -1.201 RESID 26 (N): H 7.619 7.619 7.239 0.380 RESID 27 (C): N 119.596 119.596 119.859 -0.263 RESID 27 (C): HA 4.592 4.592 4.574 0.018 RESID 27 (C): C 173.563 173.563 174.930 -1.367 RESID 27 (C): CA 56.965 56.965 56.940 0.026 RESID 27 (C): CB 40.911 40.911 25.162 15.749 RESID 27 (C): H 7.747 7.747 7.793 -0.046 RESID 28 (I): N 123.891 123.891 122.100 1.791 RESID 28 (I): HA 3.994 3.994 4.135 -0.141 RESID 28 (I): C 176.495 176.495 176.224 0.271 RESID 28 (I): CA 61.032 61.032 62.784 -1.752 RESID 28 (I): CB 39.272 39.272 38.750 0.522 RESID 28 (I): H 8.296 8.296 7.720 0.576 RESID 29 (G): N 113.320 113.320 106.756 6.564 RESID 29 (G): C 174.844 174.844 174.224 0.620 RESID 29 (G): CA 44.848 44.848 44.990 -0.142 RESID 29 (G): H 8.076 8.076 7.829 0.247 RESID 30 (G): N 108.103 108.103 111.277 -3.174 RESID 30 (G): C 174.844 174.844 175.015 -0.171 RESID 30 (G): CA 46.215 46.215 45.505 0.710 RESID 30 (G): H 8.273 8.273 8.318 -0.045 RESID 31 (G): N 109.158 109.158 107.860 1.298 RESID 31 (G): C 174.574 174.574 174.831 -0.257 RESID 31 (G): CA 45.668 45.668 44.920 0.748 RESID 31 (G): H 8.457 8.457 8.240 0.217 RESID 32 (C): N 118.532 118.532 117.005 1.527 RESID 32 (C): HA 4.679 4.679 4.211 0.468 RESID 32 (C): C 174.111 174.111 175.311 -1.200 RESID 32 (C): CA 55.450 55.450 57.735 -2.285 RESID 32 (C): CB 42.316 42.316 27.968 14.348 RESID 32 (C): H 7.708 7.708 7.612 0.096 RESID 33 (S): N 117.584 117.584 117.441 0.143 RESID 33 (S): HA 4.628 4.628 4.644 -0.016 RESID 33 (S): C 174.102 174.102 173.536 0.566 RESID 33 (S): CA 58.439 58.439 57.500 0.939 RESID 33 (S): CB 64.587 64.587 63.965 0.622 RESID 33 (S): H 8.559 8.559 8.424 0.135 RESID 34 (K): N 123.934 123.934 127.543 -3.609 RESID 34 (K): HA 4.162 4.162 4.477 -0.315 RESID 34 (K): C 177.288 177.288 176.158 1.130 RESID 34 (K): CA 57.327 57.327 56.813 0.514 RESID 34 (K): CB 34.576 34.576 33.099 1.477 RESID 34 (K): H 8.492 8.492 8.887 -0.395 RESID 35 (T): N 111.686 111.686 112.616 -0.930 RESID 35 (T): HA 5.011 5.011 5.086 -0.075 RESID 35 (T): C 175.979 175.979 174.375 1.604 RESID 35 (T): CA 60.111 60.111 60.007 0.104 RESID 35 (T): CB 74.169 74.169 71.650 2.519 RESID 35 (T): H 8.621 8.621 7.985 0.636 RESID 36 (C): N 120.499 120.499 120.424 0.075 RESID 36 (C): HA 5.365 5.365 5.221 0.144 RESID 36 (C): C 177.591 177.591 176.720 0.871 RESID 36 (C): CA 53.590 53.590 59.799 -6.209 RESID 36 (C): CB 36.183 36.183 29.024 7.159 RESID 36 (C): H 8.851 8.851 8.520 0.331 RESID 37 (G): N 112.382 112.382 110.592 1.790 RESID 37 (G): C 171.490 171.490 173.406 -1.916 RESID 37 (G): CA 45.204 45.204 45.361 -0.157 RESID 37 (G): H 8.725 8.725 8.553 0.172 N HA C CA CB H RESID 3 (N): 0.865 0.199 1.755 -0.117 -1.949 0.605 RESID 4 (S): 3.304 -0.370 0.448 1.415 -0.964 0.377 RESID 5 (K): 0.409 -0.095 -0.859 -0.524 0.155 -0.357 RESID 6 (G): -1.736 ----- -0.985 -0.365 ----- 0.624 RESID 7 (T): -0.793 -0.305 2.887 1.451 0.125 0.103 RESID 8 (P): ----- -0.249 ----- 1.329 0.278 ----- RESID 9 (C): -0.633 0.202 -0.995 -3.466 17.883 -0.574 RESID 10 (T): -0.951 -0.304 -0.337 1.469 0.647 1.135 RESID 11 (N): 2.218 -0.043 -0.545 -0.353 0.554 0.640 RESID 12 (A): 0.694 -0.487 -0.188 1.622 0.461 -0.003 RESID 13 (D): -2.872 0.011 -0.139 -1.439 -0.450 -0.359 RESID 14 (E): -0.349 -0.013 1.875 -0.440 1.783 -0.184 RESID 15 (C): 0.365 0.410 -0.294 -5.519 10.833 -0.227 RESID 16 (C): 2.486 0.317 0.004 -5.663 11.755 0.884 RESID 17 (G): 2.318 ----- 1.190 0.430 ----- 0.558 RESID 18 (G): -3.479 ----- -0.776 0.824 ----- -0.187 RESID 19 (K): -0.686 0.151 -0.867 -0.420 1.654 -0.515 RESID 20 (C): 3.274 -0.343 -1.260 -2.075 14.894 0.418 RESID 21 (A): -0.904 0.177 1.281 -0.517 2.052 -0.360 RESID 22 (Y): -0.804 -0.220 0.763 3.309 -0.816 0.412 RESID 23 (N): 0.447 -0.396 1.185 0.214 -0.021 -0.143 RESID 24 (V): -0.969 -0.357 0.627 1.804 -2.042 -0.225 RESID 25 (W): -0.742 -0.357 0.562 0.023 -0.882 -0.226 RESID 26 (N): -0.886 -0.081 -0.190 -0.521 -1.201 0.380 RESID 27 (C): -0.263 0.018 -1.367 0.026 15.749 -0.046 RESID 28 (I): 1.791 -0.141 0.271 -1.752 0.522 0.576 RESID 29 (G): 6.564 ----- 0.620 -0.142 ----- 0.247 RESID 30 (G): -3.174 ----- -0.171 0.710 ----- -0.045 RESID 31 (G): 1.298 ----- -0.257 0.748 ----- 0.217 RESID 32 (C): 1.527 0.468 -1.200 -2.285 14.348 0.096 RESID 33 (S): 0.143 -0.016 0.566 0.939 0.622 0.135 RESID 34 (K): -3.609 -0.315 1.130 0.514 1.477 -0.395 RESID 35 (T): -0.930 -0.075 1.604 0.104 2.519 0.636 RESID 36 (C): 0.075 0.144 0.871 -6.209 7.159 0.331 RESID 37 (G): 1.790 ----- -1.916 -0.157 ----- 0.172 DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 34 Average Difference: -0.170 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 43 Average Difference: 0.025 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 35 Average Difference: -0.161 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 2.202 ppm Count: 36 Average Difference: 0.533 +/- 2.167 ppm DATA CS_STAT_INFO CB RMS: 7.209 ppm Count: 29 Average Difference: -3.803 +/- 6.233 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 34 Average Difference: -0.138 +/- 0.424 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.698 0.016 RESID 2 (C): C 173.194 173.194 172.943 0.251 RESID 2 (C): CA 54.527 54.527 58.593 -4.066 RESID 2 (C): CB 42.266 42.266 29.520 12.746 RESID 3 (N): N 118.989 118.989 118.829 0.160 RESID 3 (N): HA 5.231 5.231 5.095 0.136 RESID 3 (N): C 175.422 175.422 173.686 1.736 RESID 3 (N): CA 52.515 52.515 52.630 -0.115 RESID 3 (N): CB 39.858 39.858 41.950 -2.092 RESID 3 (N): H 9.165 9.165 8.494 0.671 RESID 4 (S): N 118.061 118.061 114.219 3.842 RESID 4 (S): HA 4.368 4.368 4.742 -0.374 RESID 4 (S): C 174.380 174.380 173.859 0.521 RESID 4 (S): CA 58.144 58.144 56.578 1.566 RESID 4 (S): CB 64.959 64.959 65.490 -0.531 RESID 4 (S): H 8.840 8.840 8.570 0.270 RESID 5 (K): N 123.179 123.179 122.362 0.817 RESID 5 (K): HA 3.793 3.793 3.951 -0.158 RESID 5 (K): C 176.787 176.787 177.769 -0.982 RESID 5 (K): CA 57.710 57.710 58.196 -0.486 RESID 5 (K): CB 32.685 32.685 32.110 0.575 RESID 5 (K): H 8.570 8.570 8.742 -0.172 RESID 6 (G): N 113.621 113.621 114.643 -1.022 RESID 6 (G): C 173.787 173.787 174.535 -0.748 RESID 6 (G): CA 44.885 44.885 45.417 -0.532 RESID 6 (G): H 9.218 9.218 8.568 0.650 RESID 7 (T): N 117.669 117.669 118.459 -0.790 RESID 7 (T): HA 4.470 4.470 4.687 -0.217 RESID 7 (T): C 175.386 175.386 172.372 3.014 RESID 7 (T): CA 61.528 61.528 59.466 2.062 RESID 7 (T): CB 70.004 70.004 69.881 0.123 RESID 7 (T): H 7.693 7.693 7.520 0.173 RESID 8 (P): HA 4.846 4.846 5.038 -0.192 RESID 8 (P): CA 63.715 63.715 62.583 1.132 RESID 8 (P): CB 32.544 32.544 32.240 0.304 RESID 9 (C): N 117.953 117.953 117.598 0.355 RESID 9 (C): HA 4.981 4.981 4.910 0.071 RESID 9 (C): C 172.530 172.530 173.953 -1.423 RESID 9 (C): CA 53.720 53.720 57.119 -3.399 RESID 9 (C): CB 48.546 48.546 31.633 16.913 RESID 9 (C): H 8.053 8.053 8.886 -0.833 RESID 10 (T): N 113.269 113.269 114.657 -1.388 RESID 10 (T): HA 4.229 4.229 4.485 -0.256 RESID 10 (T): C 173.661 173.661 173.956 -0.295 RESID 10 (T): CA 63.650 63.650 62.923 0.727 RESID 10 (T): CB 70.040 70.040 70.033 0.007 RESID 10 (T): H 9.547 9.547 9.041 0.506 RESID 11 (N): N 120.288 120.288 118.026 2.262 RESID 11 (N): HA 4.844 4.844 4.912 -0.068 RESID 11 (N): C 174.703 174.703 175.089 -0.386 RESID 11 (N): CA 52.019 52.019 52.588 -0.569 RESID 11 (N): CB 42.021 42.021 41.603 0.418 RESID 11 (N): H 8.256 8.256 7.551 0.705 RESID 12 (A): N 124.008 124.008 122.849 1.159 RESID 12 (A): HA 3.605 3.605 4.053 -0.448 RESID 12 (A): C 178.484 178.484 178.940 -0.456 RESID 12 (A): CA 55.905 55.905 54.344 1.561 RESID 12 (A): CB 18.819 18.819 18.366 0.453 RESID 12 (A): H 8.720 8.720 8.669 0.051 RESID 13 (D): N 114.276 114.276 117.497 -3.221 RESID 13 (D): HA 4.361 4.361 4.375 -0.014 RESID 13 (D): C 177.288 177.288 177.437 -0.149 RESID 13 (D): CA 55.785 55.785 56.486 -0.701 RESID 13 (D): CB 39.745 39.745 40.374 -0.629 RESID 13 (D): H 8.271 8.271 8.662 -0.391 RESID 14 (E): N 116.666 116.666 117.114 -0.448 RESID 14 (E): HA 4.214 4.214 4.145 0.069 RESID 14 (E): C 177.726 177.726 175.757 1.969 RESID 14 (E): CA 57.161 57.161 57.929 -0.768 RESID 14 (E): CB 31.897 31.897 30.103 1.794 RESID 14 (E): H 7.521 7.521 7.620 -0.099 RESID 15 (C): N 117.891 117.891 117.269 0.622 RESID 15 (C): HA 5.115 5.115 4.712 0.403 RESID 15 (C): C 176.361 176.361 176.541 -0.180 RESID 15 (C): CA 53.135 53.135 58.635 -5.500 RESID 15 (C): CB 38.011 38.011 27.163 10.848 RESID 15 (C): H 7.896 7.896 8.107 -0.211 RESID 16 (C): N 127.154 127.154 124.663 2.491 RESID 16 (C): HA 4.512 4.512 4.196 0.316 RESID 16 (C): C 176.428 176.428 176.403 0.025 RESID 16 (C): CA 56.768 56.768 62.435 -5.667 RESID 16 (C): CB 38.457 38.457 26.703 11.754 RESID 16 (C): H 9.801 9.801 8.919 0.882 RESID 17 (G): N 107.375 107.375 105.033 2.342 RESID 17 (G): C 175.703 175.703 174.349 1.354 RESID 17 (G): CA 45.462 45.462 44.956 0.506 RESID 17 (G): H 9.092 9.092 8.547 0.545 RESID 18 (G): N 104.733 104.733 108.199 -3.466 RESID 18 (G): C 173.192 173.192 173.996 -0.804 RESID 18 (G): CA 45.942 45.942 45.126 0.816 RESID 18 (G): H 7.602 7.602 7.787 -0.185 RESID 19 (K): N 117.332 117.332 118.043 -0.711 RESID 19 (K): HA 4.611 4.611 4.464 0.147 RESID 19 (K): C 174.052 174.052 174.910 -0.858 RESID 19 (K): CA 54.913 54.913 55.346 -0.434 RESID 19 (K): CB 35.238 35.238 33.614 1.624 RESID 19 (K): H 7.561 7.561 8.078 -0.517 RESID 20 (C): N 124.545 124.545 121.460 3.085 RESID 20 (C): HA 4.888 4.888 5.313 -0.425 RESID 20 (C): C 172.653 172.653 173.581 -0.928 RESID 20 (C): CA 55.450 55.450 57.403 -1.953 RESID 20 (C): CB 41.038 41.038 26.709 14.329 RESID 20 (C): H 8.750 8.750 8.311 0.439 RESID 21 (A): N 129.652 129.652 130.691 -1.039 RESID 21 (A): HA 4.571 4.571 4.376 0.195 RESID 21 (A): C 176.192 176.192 174.625 1.567 RESID 21 (A): CA 51.185 51.185 51.550 -0.365 RESID 21 (A): CB 22.948 22.948 21.419 1.529 RESID 21 (A): H 8.425 8.425 8.841 -0.416 RESID 22 (Y): N 119.615 119.615 119.070 0.545 RESID 22 (Y): HA 4.586 4.586 4.853 -0.267 RESID 22 (Y): C 175.973 175.973 175.529 0.444 RESID 22 (Y): CA 59.127 59.127 55.960 3.167 RESID 22 (Y): CB 38.138 38.138 39.239 -1.101 RESID 22 (Y): H 8.260 8.260 7.810 0.450 RESID 23 (N): N 122.652 122.652 122.564 0.088 RESID 23 (N): HA 4.662 4.662 5.060 -0.398 RESID 23 (N): C 175.296 175.296 174.354 0.942 RESID 23 (N): CA 53.357 53.357 53.226 0.131 RESID 23 (N): CB 38.989 38.989 39.288 -0.300 RESID 23 (N): H 8.761 8.761 9.002 -0.241 RESID 24 (V): N 120.619 120.619 121.120 -0.501 RESID 24 (V): HA 4.076 4.076 4.501 -0.425 RESID 24 (V): C 176.445 176.445 175.861 0.584 RESID 24 (V): CA 62.851 62.851 61.132 1.719 RESID 24 (V): CB 32.307 32.307 34.808 -2.501 RESID 24 (V): H 8.222 8.222 8.182 0.040 RESID 25 (W): N 122.870 122.870 121.825 1.045 RESID 25 (W): HA 4.477 4.477 4.864 -0.387 RESID 25 (W): C 176.192 176.192 175.781 0.411 RESID 25 (W): CA 58.344 58.344 57.082 1.262 RESID 25 (W): CB 28.650 28.650 29.728 -1.078 RESID 25 (W): H 7.974 7.974 8.032 -0.058 RESID 26 (N): N 117.371 117.371 117.520 -0.149 RESID 26 (N): HA 4.492 4.492 4.653 -0.161 RESID 26 (N): C 174.308 174.308 174.065 0.243 RESID 26 (N): CA 52.441 52.441 52.670 -0.229 RESID 26 (N): CB 37.444 37.444 38.681 -1.237 RESID 26 (N): H 7.619 7.619 7.229 0.390 RESID 27 (C): N 119.596 119.596 118.964 0.632 RESID 27 (C): HA 4.592 4.592 4.522 0.070 RESID 27 (C): C 173.563 173.563 173.454 0.109 RESID 27 (C): CA 56.965 56.965 57.758 -0.793 RESID 27 (C): CB 40.911 40.911 26.776 14.135 RESID 27 (C): H 7.747 7.747 7.505 0.242 RESID 28 (I): N 123.891 123.891 122.568 1.323 RESID 28 (I): HA 3.994 3.994 4.018 -0.024 RESID 28 (I): C 176.495 176.495 176.585 -0.090 RESID 28 (I): CA 61.032 61.032 61.950 -0.918 RESID 28 (I): CB 39.272 39.272 38.612 0.660 RESID 28 (I): H 8.296 8.296 7.605 0.691 RESID 29 (G): N 113.320 113.320 112.060 1.260 RESID 29 (G): C 174.844 174.844 174.936 -0.092 RESID 29 (G): CA 44.848 44.848 45.648 -0.800 RESID 29 (G): H 8.076 8.076 8.544 -0.468 RESID 30 (G): N 108.103 108.103 110.719 -2.616 RESID 30 (G): C 174.844 174.844 174.861 -0.017 RESID 30 (G): CA 46.215 46.215 44.278 1.937 RESID 30 (G): H 8.273 8.273 7.889 0.384 RESID 31 (G): N 109.158 109.158 106.597 2.561 RESID 31 (G): C 174.574 174.574 174.659 -0.085 RESID 31 (G): CA 45.668 45.668 45.400 0.268 RESID 31 (G): H 8.457 8.457 8.624 -0.167 RESID 32 (C): N 118.532 118.532 118.716 -0.184 RESID 32 (C): HA 4.679 4.679 4.657 0.022 RESID 32 (C): C 174.111 174.111 174.275 -0.164 RESID 32 (C): CA 55.450 55.450 57.312 -1.861 RESID 32 (C): CB 42.316 42.316 29.765 12.551 RESID 32 (C): H 7.708 7.708 7.762 -0.054 RESID 33 (S): N 117.584 117.584 118.417 -0.833 RESID 33 (S): HA 4.628 4.628 4.680 -0.052 RESID 33 (S): C 174.102 174.102 173.528 0.574 RESID 33 (S): CA 58.439 58.439 57.882 0.557 RESID 33 (S): CB 64.587 64.587 64.398 0.189 RESID 33 (S): H 8.559 8.559 8.471 0.088 RESID 34 (K): N 123.934 123.934 126.919 -2.985 RESID 34 (K): HA 4.162 4.162 4.452 -0.290 RESID 34 (K): C 177.288 177.288 176.317 0.971 RESID 34 (K): CA 57.327 57.327 56.704 0.623 RESID 34 (K): CB 34.576 34.576 33.120 1.456 RESID 34 (K): H 8.492 8.492 8.806 -0.314 RESID 35 (T): N 111.686 111.686 112.454 -0.768 RESID 35 (T): HA 5.011 5.011 5.121 -0.110 RESID 35 (T): C 175.979 175.979 174.213 1.766 RESID 35 (T): CA 60.111 60.111 60.036 0.075 RESID 35 (T): CB 74.169 74.169 71.809 2.360 RESID 35 (T): H 8.621 8.621 8.058 0.563 RESID 36 (C): N 120.499 120.499 119.710 0.789 RESID 36 (C): HA 5.365 5.365 5.200 0.165 RESID 36 (C): C 177.591 177.591 176.532 1.059 RESID 36 (C): CA 53.590 53.590 60.024 -6.434 RESID 36 (C): CB 36.183 36.183 29.152 7.031 RESID 36 (C): H 8.851 8.851 8.673 0.178 RESID 37 (G): N 112.382 112.382 110.007 2.375 RESID 37 (G): C 171.490 171.490 173.343 -1.853 RESID 37 (G): CA 45.204 45.204 45.309 -0.105 RESID 37 (G): H 8.725 8.725 8.538 0.187 N HA C CA CB H RESID 3 (N): 0.160 0.136 1.736 -0.115 -2.092 0.671 RESID 4 (S): 3.842 -0.374 0.521 1.566 -0.531 0.270 RESID 5 (K): 0.817 -0.158 -0.982 -0.486 0.575 -0.172 RESID 6 (G): -1.022 ----- -0.748 -0.532 ----- 0.650 RESID 7 (T): -0.790 -0.217 3.014 2.062 0.123 0.173 RESID 8 (P): ----- -0.192 ----- 1.132 0.304 ----- RESID 9 (C): 0.355 0.071 -1.423 -3.399 16.913 -0.833 RESID 10 (T): -1.388 -0.256 -0.295 0.727 0.007 0.506 RESID 11 (N): 2.262 -0.068 -0.386 -0.569 0.418 0.705 RESID 12 (A): 1.159 -0.448 -0.456 1.561 0.453 0.051 RESID 13 (D): -3.221 -0.014 -0.149 -0.701 -0.629 -0.391 RESID 14 (E): -0.448 0.069 1.969 -0.768 1.794 -0.099 RESID 15 (C): 0.622 0.403 -0.180 -5.500 10.848 -0.211 RESID 16 (C): 2.491 0.316 0.025 -5.667 11.754 0.882 RESID 17 (G): 2.342 ----- 1.354 0.506 ----- 0.545 RESID 18 (G): -3.466 ----- -0.804 0.816 ----- -0.185 RESID 19 (K): -0.711 0.147 -0.858 -0.434 1.624 -0.517 RESID 20 (C): 3.085 -0.425 -0.928 -1.953 14.329 0.439 RESID 21 (A): -1.039 0.195 1.567 -0.365 1.529 -0.416 RESID 22 (Y): 0.545 -0.267 0.444 3.167 -1.101 0.450 RESID 23 (N): 0.088 -0.398 0.942 0.131 -0.300 -0.241 RESID 24 (V): -0.501 -0.425 0.584 1.719 -2.501 0.040 RESID 25 (W): 1.045 -0.387 0.411 1.262 -1.078 -0.058 RESID 26 (N): -0.149 -0.161 0.243 -0.229 -1.237 0.390 RESID 27 (C): 0.632 0.070 0.109 -0.793 14.135 0.242 RESID 28 (I): 1.323 -0.024 -0.090 -0.918 0.660 0.691 RESID 29 (G): 1.260 ----- -0.092 -0.800 ----- -0.468 RESID 30 (G): -2.616 ----- -0.017 1.937 ----- 0.384 RESID 31 (G): 2.561 ----- -0.085 0.268 ----- -0.167 RESID 32 (C): -0.184 0.022 -0.164 -1.861 12.551 -0.054 RESID 33 (S): -0.833 -0.052 0.574 0.557 0.189 0.088 RESID 34 (K): -2.985 -0.290 0.971 0.623 1.456 -0.314 RESID 35 (T): -0.768 -0.110 1.766 0.075 2.360 0.563 RESID 36 (C): 0.789 0.165 1.059 -6.434 7.031 0.178 RESID 37 (G): 2.375 ----- -1.853 -0.105 ----- 0.187 DATA CS_STAT_INFO N RMS: 1.772 ppm Count: 34 Average Difference: -0.224 +/- 1.784 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 43 Average Difference: 0.026 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 35 Average Difference: -0.229 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 2.202 ppm Count: 36 Average Difference: 0.489 +/- 2.178 ppm DATA CS_STAT_INFO CB RMS: 6.820 ppm Count: 29 Average Difference: -3.529 +/- 5.940 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 34 Average Difference: -0.117 +/- 0.419 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.766 -0.052 RESID 2 (C): C 173.194 173.194 173.320 -0.126 RESID 2 (C): CA 54.527 54.527 57.719 -3.192 RESID 2 (C): CB 42.266 42.266 30.706 11.560 RESID 3 (N): N 118.989 118.989 118.305 0.684 RESID 3 (N): HA 5.231 5.231 5.014 0.217 RESID 3 (N): C 175.422 175.422 174.185 1.237 RESID 3 (N): CA 52.515 52.515 52.648 -0.133 RESID 3 (N): CB 39.858 39.858 41.514 -1.656 RESID 3 (N): H 9.165 9.165 8.399 0.766 RESID 4 (S): N 118.061 118.061 114.371 3.690 RESID 4 (S): HA 4.368 4.368 4.776 -0.408 RESID 4 (S): C 174.380 174.380 174.343 0.037 RESID 4 (S): CA 58.144 58.144 56.703 1.441 RESID 4 (S): CB 64.959 64.959 65.834 -0.875 RESID 4 (S): H 8.840 8.840 8.405 0.435 RESID 5 (K): N 123.179 123.179 122.004 1.175 RESID 5 (K): HA 3.793 3.793 3.925 -0.132 RESID 5 (K): C 176.787 176.787 177.660 -0.873 RESID 5 (K): CA 57.710 57.710 57.957 -0.247 RESID 5 (K): CB 32.685 32.685 32.449 0.236 RESID 5 (K): H 8.570 8.570 8.837 -0.267 RESID 6 (G): N 113.621 113.621 115.383 -1.762 RESID 6 (G): C 173.787 173.787 174.776 -0.989 RESID 6 (G): CA 44.885 44.885 45.232 -0.347 RESID 6 (G): H 9.218 9.218 8.597 0.621 RESID 7 (T): N 117.669 117.669 118.526 -0.857 RESID 7 (T): HA 4.470 4.470 4.777 -0.307 RESID 7 (T): C 175.386 175.386 172.495 2.891 RESID 7 (T): CA 61.528 61.528 60.093 1.435 RESID 7 (T): CB 70.004 70.004 69.885 0.118 RESID 7 (T): H 7.693 7.693 7.594 0.099 RESID 8 (P): HA 4.846 4.846 5.076 -0.230 RESID 8 (P): CA 63.715 63.715 62.413 1.302 RESID 8 (P): CB 32.544 32.544 32.296 0.248 RESID 9 (C): N 117.953 117.953 118.321 -0.368 RESID 9 (C): HA 4.981 4.981 4.825 0.156 RESID 9 (C): C 172.530 172.530 173.679 -1.149 RESID 9 (C): CA 53.720 53.720 57.228 -3.509 RESID 9 (C): CB 48.546 48.546 30.833 17.713 RESID 9 (C): H 8.053 8.053 8.817 -0.764 RESID 10 (T): N 113.269 113.269 113.779 -0.510 RESID 10 (T): HA 4.229 4.229 4.426 -0.197 RESID 10 (T): C 173.661 173.661 173.831 -0.170 RESID 10 (T): CA 63.650 63.650 62.961 0.689 RESID 10 (T): CB 70.040 70.040 69.479 0.561 RESID 10 (T): H 9.547 9.547 8.415 1.132 RESID 11 (N): N 120.288 120.288 117.997 2.291 RESID 11 (N): HA 4.844 4.844 4.905 -0.061 RESID 11 (N): C 174.703 174.703 175.126 -0.423 RESID 11 (N): CA 52.019 52.019 52.553 -0.534 RESID 11 (N): CB 42.021 42.021 41.545 0.476 RESID 11 (N): H 8.256 8.256 7.562 0.694 RESID 12 (A): N 124.008 124.008 123.198 0.810 RESID 12 (A): HA 3.605 3.605 4.100 -0.495 RESID 12 (A): C 178.484 178.484 178.642 -0.158 RESID 12 (A): CA 55.905 55.905 54.262 1.643 RESID 12 (A): CB 18.819 18.819 18.373 0.446 RESID 12 (A): H 8.720 8.720 8.717 0.003 RESID 13 (D): N 114.276 114.276 117.141 -2.865 RESID 13 (D): HA 4.361 4.361 4.353 0.008 RESID 13 (D): C 177.288 177.288 177.411 -0.123 RESID 13 (D): CA 55.785 55.785 57.199 -1.414 RESID 13 (D): CB 39.745 39.745 40.174 -0.429 RESID 13 (D): H 8.271 8.271 8.637 -0.366 RESID 14 (E): N 116.666 116.666 116.997 -0.331 RESID 14 (E): HA 4.214 4.214 4.229 -0.015 RESID 14 (E): C 177.726 177.726 175.778 1.948 RESID 14 (E): CA 57.161 57.161 57.546 -0.385 RESID 14 (E): CB 31.897 31.897 30.063 1.834 RESID 14 (E): H 7.521 7.521 7.681 -0.160 RESID 15 (C): N 117.891 117.891 117.559 0.332 RESID 15 (C): HA 5.115 5.115 4.710 0.405 RESID 15 (C): C 176.361 176.361 176.642 -0.281 RESID 15 (C): CA 53.135 53.135 58.653 -5.518 RESID 15 (C): CB 38.011 38.011 27.190 10.821 RESID 15 (C): H 7.896 7.896 8.154 -0.258 RESID 16 (C): N 127.154 127.154 124.659 2.495 RESID 16 (C): HA 4.512 4.512 4.194 0.318 RESID 16 (C): C 176.428 176.428 176.406 0.022 RESID 16 (C): CA 56.768 56.768 62.424 -5.656 RESID 16 (C): CB 38.457 38.457 26.703 11.754 RESID 16 (C): H 9.801 9.801 8.921 0.880 RESID 17 (G): N 107.375 107.375 105.655 1.720 RESID 17 (G): C 175.703 175.703 174.465 1.238 RESID 17 (G): CA 45.462 45.462 45.258 0.204 RESID 17 (G): H 9.092 9.092 8.344 0.748 RESID 18 (G): N 104.733 104.733 108.104 -3.371 RESID 18 (G): C 173.192 173.192 173.823 -0.631 RESID 18 (G): CA 45.942 45.942 44.946 0.997 RESID 18 (G): H 7.602 7.602 7.696 -0.094 RESID 19 (K): N 117.332 117.332 118.023 -0.691 RESID 19 (K): HA 4.611 4.611 4.461 0.150 RESID 19 (K): C 174.052 174.052 174.922 -0.870 RESID 19 (K): CA 54.913 54.913 55.340 -0.427 RESID 19 (K): CB 35.238 35.238 33.599 1.639 RESID 19 (K): H 7.561 7.561 8.078 -0.517 RESID 20 (C): N 124.545 124.545 121.543 3.002 RESID 20 (C): HA 4.888 4.888 5.325 -0.437 RESID 20 (C): C 172.653 172.653 173.597 -0.944 RESID 20 (C): CA 55.450 55.450 57.408 -1.958 RESID 20 (C): CB 41.038 41.038 26.709 14.329 RESID 20 (C): H 8.750 8.750 8.327 0.423 RESID 21 (A): N 129.652 129.652 130.962 -1.310 RESID 21 (A): HA 4.571 4.571 4.384 0.187 RESID 21 (A): C 176.192 176.192 173.968 2.224 RESID 21 (A): CA 51.185 51.185 51.615 -0.430 RESID 21 (A): CB 22.948 22.948 21.524 1.424 RESID 21 (A): H 8.425 8.425 8.864 -0.439 RESID 22 (Y): N 119.615 119.615 118.258 1.357 RESID 22 (Y): HA 4.586 4.586 4.921 -0.335 RESID 22 (Y): C 175.973 175.973 175.637 0.336 RESID 22 (Y): CA 59.127 59.127 55.657 3.470 RESID 22 (Y): CB 38.138 38.138 39.107 -0.969 RESID 22 (Y): H 8.260 8.260 7.739 0.521 RESID 23 (N): N 122.652 122.652 122.628 0.024 RESID 23 (N): HA 4.662 4.662 5.045 -0.383 RESID 23 (N): C 175.296 175.296 173.948 1.348 RESID 23 (N): CA 53.357 53.357 53.353 0.004 RESID 23 (N): CB 38.989 38.989 38.886 0.103 RESID 23 (N): H 8.761 8.761 9.032 -0.271 RESID 24 (V): N 120.619 120.619 121.082 -0.463 RESID 24 (V): HA 4.076 4.076 4.558 -0.482 RESID 24 (V): C 176.445 176.445 175.714 0.731 RESID 24 (V): CA 62.851 62.851 60.821 2.030 RESID 24 (V): CB 32.307 32.307 34.032 -1.725 RESID 24 (V): H 8.222 8.222 8.251 -0.029 RESID 25 (W): N 122.870 122.870 120.855 2.015 RESID 25 (W): HA 4.477 4.477 4.894 -0.417 RESID 25 (W): C 176.192 176.192 175.984 0.208 RESID 25 (W): CA 58.344 58.344 57.099 1.245 RESID 25 (W): CB 28.650 28.650 29.877 -1.226 RESID 25 (W): H 7.974 7.974 8.124 -0.150 RESID 26 (N): N 117.371 117.371 117.419 -0.048 RESID 26 (N): HA 4.492 4.492 4.644 -0.152 RESID 26 (N): C 174.308 174.308 174.134 0.174 RESID 26 (N): CA 52.441 52.441 52.590 -0.149 RESID 26 (N): CB 37.444 37.444 38.820 -1.376 RESID 26 (N): H 7.619 7.619 7.385 0.234 RESID 27 (C): N 119.596 119.596 119.771 -0.175 RESID 27 (C): HA 4.592 4.592 4.536 0.056 RESID 27 (C): C 173.563 173.563 173.869 -0.306 RESID 27 (C): CA 56.965 56.965 56.904 0.061 RESID 27 (C): CB 40.911 40.911 26.038 14.873 RESID 27 (C): H 7.747 7.747 7.747 -0.000 RESID 28 (I): N 123.891 123.891 124.241 -0.350 RESID 28 (I): HA 3.994 3.994 3.988 0.006 RESID 28 (I): C 176.495 176.495 176.701 -0.206 RESID 28 (I): CA 61.032 61.032 60.524 0.508 RESID 28 (I): CB 39.272 39.272 38.250 1.022 RESID 28 (I): H 8.296 8.296 7.861 0.435 RESID 29 (G): N 113.320 113.320 112.138 1.182 RESID 29 (G): C 174.844 174.844 174.363 0.481 RESID 29 (G): CA 44.848 44.848 45.583 -0.735 RESID 29 (G): H 8.076 8.076 8.553 -0.477 RESID 30 (G): N 108.103 108.103 110.715 -2.612 RESID 30 (G): C 174.844 174.844 174.905 -0.061 RESID 30 (G): CA 46.215 46.215 44.147 2.068 RESID 30 (G): H 8.273 8.273 7.943 0.330 RESID 31 (G): N 109.158 109.158 107.477 1.681 RESID 31 (G): C 174.574 174.574 174.474 0.100 RESID 31 (G): CA 45.668 45.668 44.742 0.926 RESID 31 (G): H 8.457 8.457 8.174 0.283 RESID 32 (C): N 118.532 118.532 118.430 0.102 RESID 32 (C): HA 4.679 4.679 4.597 0.082 RESID 32 (C): C 174.111 174.111 174.293 -0.182 RESID 32 (C): CA 55.450 55.450 57.058 -1.608 RESID 32 (C): CB 42.316 42.316 29.214 13.102 RESID 32 (C): H 7.708 7.708 7.918 -0.210 RESID 33 (S): N 117.584 117.584 117.906 -0.322 RESID 33 (S): HA 4.628 4.628 4.664 -0.036 RESID 33 (S): C 174.102 174.102 173.369 0.733 RESID 33 (S): CA 58.439 58.439 58.047 0.392 RESID 33 (S): CB 64.587 64.587 64.835 -0.248 RESID 33 (S): H 8.559 8.559 8.523 0.036 RESID 34 (K): N 123.934 123.934 127.065 -3.131 RESID 34 (K): HA 4.162 4.162 4.365 -0.203 RESID 34 (K): C 177.288 177.288 175.821 1.467 RESID 34 (K): CA 57.327 57.327 57.048 0.279 RESID 34 (K): CB 34.576 34.576 33.195 1.381 RESID 34 (K): H 8.492 8.492 8.899 -0.407 RESID 35 (T): N 111.686 111.686 112.318 -0.632 RESID 35 (T): HA 5.011 5.011 5.153 -0.142 RESID 35 (T): C 175.979 175.979 174.421 1.558 RESID 35 (T): CA 60.111 60.111 60.125 -0.014 RESID 35 (T): CB 74.169 74.169 72.048 2.121 RESID 35 (T): H 8.621 8.621 8.028 0.593 RESID 36 (C): N 120.499 120.499 120.324 0.175 RESID 36 (C): HA 5.365 5.365 5.233 0.132 RESID 36 (C): C 177.591 177.591 176.707 0.884 RESID 36 (C): CA 53.590 53.590 59.921 -6.331 RESID 36 (C): CB 36.183 36.183 28.906 7.277 RESID 36 (C): H 8.851 8.851 8.545 0.306 RESID 37 (G): N 112.382 112.382 110.667 1.715 RESID 37 (G): C 171.490 171.490 173.347 -1.857 RESID 37 (G): CA 45.204 45.204 45.381 -0.177 RESID 37 (G): H 8.725 8.725 8.557 0.168 N HA C CA CB H RESID 3 (N): 0.684 0.217 1.237 -0.133 -1.656 0.766 RESID 4 (S): 3.690 -0.408 0.037 1.441 -0.875 0.435 RESID 5 (K): 1.175 -0.132 -0.873 -0.247 0.236 -0.267 RESID 6 (G): -1.762 ----- -0.989 -0.347 ----- 0.621 RESID 7 (T): -0.857 -0.307 2.891 1.435 0.118 0.099 RESID 8 (P): ----- -0.230 ----- 1.302 0.248 ----- RESID 9 (C): -0.368 0.156 -1.149 -3.509 17.713 -0.764 RESID 10 (T): -0.510 -0.197 -0.170 0.689 0.561 1.132 RESID 11 (N): 2.291 -0.061 -0.423 -0.534 0.476 0.694 RESID 12 (A): 0.810 -0.495 -0.158 1.643 0.446 0.003 RESID 13 (D): -2.865 0.008 -0.123 -1.414 -0.429 -0.366 RESID 14 (E): -0.331 -0.015 1.948 -0.385 1.834 -0.160 RESID 15 (C): 0.332 0.405 -0.281 -5.518 10.821 -0.258 RESID 16 (C): 2.495 0.318 0.022 -5.656 11.754 0.880 RESID 17 (G): 1.720 ----- 1.238 0.204 ----- 0.748 RESID 18 (G): -3.371 ----- -0.631 0.997 ----- -0.094 RESID 19 (K): -0.691 0.150 -0.870 -0.427 1.639 -0.517 RESID 20 (C): 3.002 -0.437 -0.944 -1.958 14.329 0.423 RESID 21 (A): -1.310 0.187 2.224 -0.430 1.424 -0.439 RESID 22 (Y): 1.357 -0.335 0.336 3.470 -0.969 0.521 RESID 23 (N): 0.024 -0.383 1.348 0.004 0.103 -0.271 RESID 24 (V): -0.463 -0.482 0.731 2.030 -1.725 -0.029 RESID 25 (W): 2.015 -0.417 0.208 1.245 -1.226 -0.150 RESID 26 (N): -0.048 -0.152 0.174 -0.149 -1.376 0.234 RESID 27 (C): -0.175 0.056 -0.306 0.061 14.873 -0.000 RESID 28 (I): -0.350 0.006 -0.206 0.508 1.022 0.435 RESID 29 (G): 1.182 ----- 0.481 -0.735 ----- -0.477 RESID 30 (G): -2.612 ----- -0.061 2.068 ----- 0.330 RESID 31 (G): 1.681 ----- 0.100 0.926 ----- 0.283 RESID 32 (C): 0.102 0.082 -0.182 -1.608 13.102 -0.210 RESID 33 (S): -0.322 -0.036 0.733 0.392 -0.248 0.036 RESID 34 (K): -3.131 -0.203 1.467 0.279 1.381 -0.407 RESID 35 (T): -0.632 -0.142 1.558 -0.014 2.121 0.593 RESID 36 (C): 0.175 0.132 0.884 -6.331 7.277 0.306 RESID 37 (G): 1.715 ----- -1.857 -0.177 ----- 0.168 DATA CS_STAT_INFO N RMS: 1.684 ppm Count: 34 Average Difference: -0.137 +/- 1.703 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 43 Average Difference: 0.023 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 35 Average Difference: -0.236 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 2.163 ppm Count: 36 Average Difference: 0.391 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 6.901 ppm Count: 29 Average Difference: -3.605 +/- 5.989 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 34 Average Difference: -0.126 +/- 0.460 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.858 -0.144 RESID 2 (C): C 173.194 173.194 173.276 -0.082 RESID 2 (C): CA 54.527 54.527 57.278 -2.751 RESID 2 (C): CB 42.266 42.266 30.431 11.835 RESID 3 (N): N 118.989 118.989 117.789 1.200 RESID 3 (N): HA 5.231 5.231 5.009 0.222 RESID 3 (N): C 175.422 175.422 173.552 1.870 RESID 3 (N): CA 52.515 52.515 52.802 -0.287 RESID 3 (N): CB 39.858 39.858 42.026 -2.168 RESID 3 (N): H 9.165 9.165 8.478 0.687 RESID 4 (S): N 118.061 118.061 115.445 2.616 RESID 4 (S): HA 4.368 4.368 4.712 -0.344 RESID 4 (S): C 174.380 174.380 173.401 0.979 RESID 4 (S): CA 58.144 58.144 56.907 1.238 RESID 4 (S): CB 64.959 64.959 65.692 -0.733 RESID 4 (S): H 8.840 8.840 8.426 0.414 RESID 5 (K): N 123.179 123.179 121.486 1.693 RESID 5 (K): HA 3.793 3.793 3.960 -0.167 RESID 5 (K): C 176.787 176.787 178.101 -1.314 RESID 5 (K): CA 57.710 57.710 58.325 -0.615 RESID 5 (K): CB 32.685 32.685 32.634 0.051 RESID 5 (K): H 8.570 8.570 8.725 -0.155 RESID 6 (G): N 113.621 113.621 114.860 -1.239 RESID 6 (G): C 173.787 173.787 174.548 -0.761 RESID 6 (G): CA 44.885 44.885 45.672 -0.787 RESID 6 (G): H 9.218 9.218 8.629 0.589 RESID 7 (T): N 117.669 117.669 118.229 -0.560 RESID 7 (T): HA 4.470 4.470 4.710 -0.240 RESID 7 (T): C 175.386 175.386 172.477 2.909 RESID 7 (T): CA 61.528 61.528 60.052 1.476 RESID 7 (T): CB 70.004 70.004 69.818 0.186 RESID 7 (T): H 7.693 7.693 7.542 0.151 RESID 8 (P): HA 4.846 4.846 5.116 -0.270 RESID 8 (P): CA 63.715 63.715 62.282 1.433 RESID 8 (P): CB 32.544 32.544 32.308 0.236 RESID 9 (C): N 117.953 117.953 118.417 -0.464 RESID 9 (C): HA 4.981 4.981 4.871 0.110 RESID 9 (C): C 172.530 172.530 173.808 -1.278 RESID 9 (C): CA 53.720 53.720 57.245 -3.525 RESID 9 (C): CB 48.546 48.546 31.489 17.057 RESID 9 (C): H 8.053 8.053 8.675 -0.622 RESID 10 (T): N 113.269 113.269 114.506 -1.237 RESID 10 (T): HA 4.229 4.229 4.624 -0.395 RESID 10 (T): C 173.661 173.661 173.828 -0.167 RESID 10 (T): CA 63.650 63.650 62.511 1.139 RESID 10 (T): CB 70.040 70.040 70.184 -0.144 RESID 10 (T): H 9.547 9.547 8.664 0.883 RESID 11 (N): N 120.288 120.288 118.229 2.059 RESID 11 (N): HA 4.844 4.844 4.904 -0.060 RESID 11 (N): C 174.703 174.703 175.102 -0.399 RESID 11 (N): CA 52.019 52.019 52.580 -0.561 RESID 11 (N): CB 42.021 42.021 41.638 0.383 RESID 11 (N): H 8.256 8.256 7.537 0.719 RESID 12 (A): N 124.008 124.008 123.188 0.820 RESID 12 (A): HA 3.605 3.605 4.085 -0.480 RESID 12 (A): C 178.484 178.484 178.678 -0.194 RESID 12 (A): CA 55.905 55.905 54.296 1.609 RESID 12 (A): CB 18.819 18.819 18.336 0.483 RESID 12 (A): H 8.720 8.720 8.708 0.012 RESID 13 (D): N 114.276 114.276 117.186 -2.910 RESID 13 (D): HA 4.361 4.361 4.370 -0.009 RESID 13 (D): C 177.288 177.288 177.517 -0.229 RESID 13 (D): CA 55.785 55.785 57.172 -1.387 RESID 13 (D): CB 39.745 39.745 40.250 -0.505 RESID 13 (D): H 8.271 8.271 8.696 -0.425 RESID 14 (E): N 116.666 116.666 117.104 -0.438 RESID 14 (E): HA 4.214 4.214 4.150 0.064 RESID 14 (E): C 177.726 177.726 175.740 1.986 RESID 14 (E): CA 57.161 57.161 57.927 -0.766 RESID 14 (E): CB 31.897 31.897 30.089 1.808 RESID 14 (E): H 7.521 7.521 7.629 -0.108 RESID 15 (C): N 117.891 117.891 117.299 0.592 RESID 15 (C): HA 5.115 5.115 4.693 0.422 RESID 15 (C): C 176.361 176.361 176.632 -0.271 RESID 15 (C): CA 53.135 53.135 58.748 -5.614 RESID 15 (C): CB 38.011 38.011 27.086 10.925 RESID 15 (C): H 7.896 7.896 8.061 -0.165 RESID 16 (C): N 127.154 127.154 124.563 2.591 RESID 16 (C): HA 4.512 4.512 4.198 0.314 RESID 16 (C): C 176.428 176.428 176.413 0.015 RESID 16 (C): CA 56.768 56.768 62.450 -5.682 RESID 16 (C): CB 38.457 38.457 26.683 11.774 RESID 16 (C): H 9.801 9.801 8.902 0.899 RESID 17 (G): N 107.375 107.375 105.520 1.855 RESID 17 (G): C 175.703 175.703 174.494 1.209 RESID 17 (G): CA 45.462 45.462 45.281 0.181 RESID 17 (G): H 9.092 9.092 8.325 0.767 RESID 18 (G): N 104.733 104.733 108.036 -3.303 RESID 18 (G): C 173.192 173.192 173.822 -0.630 RESID 18 (G): CA 45.942 45.942 44.945 0.997 RESID 18 (G): H 7.602 7.602 7.680 -0.078 RESID 19 (K): N 117.332 117.332 118.047 -0.715 RESID 19 (K): HA 4.611 4.611 4.449 0.162 RESID 19 (K): C 174.052 174.052 174.917 -0.865 RESID 19 (K): CA 54.913 54.913 55.333 -0.420 RESID 19 (K): CB 35.238 35.238 33.585 1.653 RESID 19 (K): H 7.561 7.561 8.059 -0.498 RESID 20 (C): N 124.545 124.545 121.420 3.125 RESID 20 (C): HA 4.888 4.888 5.266 -0.378 RESID 20 (C): C 172.653 172.653 173.821 -1.168 RESID 20 (C): CA 55.450 55.450 57.405 -1.955 RESID 20 (C): CB 41.038 41.038 26.177 14.861 RESID 20 (C): H 8.750 8.750 8.332 0.418 RESID 21 (A): N 129.652 129.652 129.771 -0.119 RESID 21 (A): HA 4.571 4.571 4.392 0.179 RESID 21 (A): C 176.192 176.192 174.201 1.991 RESID 21 (A): CA 51.185 51.185 51.725 -0.540 RESID 21 (A): CB 22.948 22.948 21.034 1.914 RESID 21 (A): H 8.425 8.425 8.813 -0.388 RESID 22 (Y): N 119.615 119.615 118.928 0.687 RESID 22 (Y): HA 4.586 4.586 4.869 -0.283 RESID 22 (Y): C 175.973 175.973 175.498 0.475 RESID 22 (Y): CA 59.127 59.127 55.390 3.737 RESID 22 (Y): CB 38.138 38.138 38.877 -0.739 RESID 22 (Y): H 8.260 8.260 7.782 0.478 RESID 23 (N): N 122.652 122.652 122.198 0.454 RESID 23 (N): HA 4.662 4.662 5.045 -0.383 RESID 23 (N): C 175.296 175.296 173.988 1.308 RESID 23 (N): CA 53.357 53.357 53.280 0.077 RESID 23 (N): CB 38.989 38.989 39.067 -0.078 RESID 23 (N): H 8.761 8.761 8.942 -0.181 RESID 24 (V): N 120.619 120.619 121.801 -1.182 RESID 24 (V): HA 4.076 4.076 4.562 -0.486 RESID 24 (V): C 176.445 176.445 176.044 0.401 RESID 24 (V): CA 62.851 62.851 60.804 2.047 RESID 24 (V): CB 32.307 32.307 34.351 -2.044 RESID 24 (V): H 8.222 8.222 8.346 -0.124 RESID 25 (W): N 122.870 122.870 122.624 0.246 RESID 25 (W): HA 4.477 4.477 4.908 -0.431 RESID 25 (W): C 176.192 176.192 175.748 0.444 RESID 25 (W): CA 58.344 58.344 58.117 0.227 RESID 25 (W): CB 28.650 28.650 29.629 -0.979 RESID 25 (W): H 7.974 7.974 8.185 -0.211 RESID 26 (N): N 117.371 117.371 118.235 -0.864 RESID 26 (N): HA 4.492 4.492 4.556 -0.064 RESID 26 (N): C 174.308 174.308 174.255 0.053 RESID 26 (N): CA 52.441 52.441 52.827 -0.386 RESID 26 (N): CB 37.444 37.444 38.514 -1.070 RESID 26 (N): H 7.619 7.619 7.224 0.395 RESID 27 (C): N 119.596 119.596 119.361 0.235 RESID 27 (C): HA 4.592 4.592 4.586 0.006 RESID 27 (C): C 173.563 173.563 174.696 -1.133 RESID 27 (C): CA 56.965 56.965 57.073 -0.108 RESID 27 (C): CB 40.911 40.911 25.871 15.040 RESID 27 (C): H 7.747 7.747 7.699 0.048 RESID 28 (I): N 123.891 123.891 122.682 1.209 RESID 28 (I): HA 3.994 3.994 4.118 -0.124 RESID 28 (I): C 176.495 176.495 176.529 -0.034 RESID 28 (I): CA 61.032 61.032 62.839 -1.807 RESID 28 (I): CB 39.272 39.272 38.239 1.033 RESID 28 (I): H 8.296 8.296 8.051 0.245 RESID 29 (G): N 113.320 113.320 103.465 9.855 RESID 29 (G): C 174.844 174.844 174.426 0.418 RESID 29 (G): CA 44.848 44.848 44.194 0.654 RESID 29 (G): H 8.076 8.076 7.693 0.383 RESID 30 (G): N 108.103 108.103 108.182 -0.079 RESID 30 (G): C 174.844 174.844 174.965 -0.121 RESID 30 (G): CA 46.215 46.215 45.259 0.956 RESID 30 (G): H 8.273 8.273 8.670 -0.397 RESID 31 (G): N 109.158 109.158 107.726 1.432 RESID 31 (G): C 174.574 174.574 175.101 -0.527 RESID 31 (G): CA 45.668 45.668 44.628 1.040 RESID 31 (G): H 8.457 8.457 8.244 0.213 RESID 32 (C): N 118.532 118.532 117.740 0.792 RESID 32 (C): HA 4.679 4.679 4.315 0.364 RESID 32 (C): C 174.111 174.111 175.613 -1.502 RESID 32 (C): CA 55.450 55.450 57.509 -2.059 RESID 32 (C): CB 42.316 42.316 27.696 14.620 RESID 32 (C): H 7.708 7.708 7.816 -0.108 RESID 33 (S): N 117.584 117.584 117.285 0.299 RESID 33 (S): HA 4.628 4.628 4.641 -0.013 RESID 33 (S): C 174.102 174.102 173.313 0.789 RESID 33 (S): CA 58.439 58.439 57.835 0.604 RESID 33 (S): CB 64.587 64.587 63.739 0.848 RESID 33 (S): H 8.559 8.559 8.461 0.098 RESID 34 (K): N 123.934 123.934 127.117 -3.183 RESID 34 (K): HA 4.162 4.162 4.460 -0.298 RESID 34 (K): C 177.288 177.288 176.191 1.097 RESID 34 (K): CA 57.327 57.327 56.775 0.552 RESID 34 (K): CB 34.576 34.576 32.998 1.578 RESID 34 (K): H 8.492 8.492 8.844 -0.352 RESID 35 (T): N 111.686 111.686 113.338 -1.652 RESID 35 (T): HA 5.011 5.011 5.089 -0.078 RESID 35 (T): C 175.979 175.979 174.295 1.684 RESID 35 (T): CA 60.111 60.111 59.718 0.393 RESID 35 (T): CB 74.169 74.169 71.356 2.813 RESID 35 (T): H 8.621 8.621 8.069 0.552 RESID 36 (C): N 120.499 120.499 120.103 0.396 RESID 36 (C): HA 5.365 5.365 5.258 0.107 RESID 36 (C): C 177.591 177.591 176.595 0.996 RESID 36 (C): CA 53.590 53.590 59.725 -6.135 RESID 36 (C): CB 36.183 36.183 29.418 6.766 RESID 36 (C): H 8.851 8.851 8.487 0.364 RESID 37 (G): N 112.382 112.382 110.411 1.971 RESID 37 (G): C 171.490 171.490 173.661 -2.171 RESID 37 (G): CA 45.204 45.204 45.889 -0.685 RESID 37 (G): H 8.725 8.725 8.401 0.324 N HA C CA CB H RESID 3 (N): 1.200 0.222 1.870 -0.287 -2.168 0.687 RESID 4 (S): 2.616 -0.344 0.979 1.238 -0.733 0.414 RESID 5 (K): 1.693 -0.167 -1.314 -0.615 0.051 -0.155 RESID 6 (G): -1.239 ----- -0.761 -0.787 ----- 0.589 RESID 7 (T): -0.560 -0.240 2.909 1.476 0.186 0.151 RESID 8 (P): ----- -0.270 ----- 1.433 0.236 ----- RESID 9 (C): -0.464 0.110 -1.278 -3.525 17.057 -0.622 RESID 10 (T): -1.237 -0.395 -0.167 1.139 -0.144 0.883 RESID 11 (N): 2.059 -0.060 -0.399 -0.561 0.383 0.719 RESID 12 (A): 0.820 -0.480 -0.194 1.609 0.483 0.012 RESID 13 (D): -2.910 -0.009 -0.229 -1.387 -0.505 -0.425 RESID 14 (E): -0.438 0.064 1.986 -0.766 1.808 -0.108 RESID 15 (C): 0.592 0.422 -0.271 -5.614 10.925 -0.165 RESID 16 (C): 2.591 0.314 0.015 -5.682 11.774 0.899 RESID 17 (G): 1.855 ----- 1.209 0.181 ----- 0.767 RESID 18 (G): -3.303 ----- -0.630 0.997 ----- -0.078 RESID 19 (K): -0.715 0.162 -0.865 -0.420 1.653 -0.498 RESID 20 (C): 3.125 -0.378 -1.168 -1.955 14.861 0.418 RESID 21 (A): -0.119 0.179 1.991 -0.540 1.914 -0.388 RESID 22 (Y): 0.687 -0.283 0.475 3.737 -0.739 0.478 RESID 23 (N): 0.454 -0.383 1.308 0.077 -0.078 -0.181 RESID 24 (V): -1.182 -0.486 0.401 2.047 -2.044 -0.124 RESID 25 (W): 0.246 -0.431 0.444 0.227 -0.979 -0.211 RESID 26 (N): -0.864 -0.064 0.053 -0.386 -1.070 0.395 RESID 27 (C): 0.235 0.006 -1.133 -0.108 15.040 0.048 RESID 28 (I): 1.209 -0.124 -0.034 -1.807 1.033 0.245 RESID 29 (G): 9.855 ----- 0.418 0.654 ----- 0.383 RESID 30 (G): -0.079 ----- -0.121 0.956 ----- -0.397 RESID 31 (G): 1.432 ----- -0.527 1.040 ----- 0.213 RESID 32 (C): 0.792 0.364 -1.502 -2.059 14.620 -0.108 RESID 33 (S): 0.299 -0.013 0.789 0.604 0.848 0.098 RESID 34 (K): -3.183 -0.298 1.097 0.552 1.578 -0.352 RESID 35 (T): -1.652 -0.078 1.684 0.393 2.813 0.552 RESID 36 (C): 0.396 0.107 0.996 -6.135 6.766 0.364 RESID 37 (G): 1.971 ----- -2.171 -0.685 ----- 0.324 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 34 Average Difference: -0.476 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 43 Average Difference: 0.053 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 35 Average Difference: -0.165 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 2.172 ppm Count: 36 Average Difference: 0.492 +/- 2.146 ppm DATA CS_STAT_INFO CB RMS: 7.023 ppm Count: 29 Average Difference: -3.704 +/- 6.072 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 34 Average Difference: -0.142 +/- 0.419 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.671 0.043 RESID 2 (C): C 173.194 173.194 173.037 0.157 RESID 2 (C): CA 54.527 54.527 58.259 -3.732 RESID 2 (C): CB 42.266 42.266 29.005 13.261 RESID 3 (N): N 118.989 118.989 117.948 1.041 RESID 3 (N): HA 5.231 5.231 5.004 0.227 RESID 3 (N): C 175.422 175.422 173.962 1.460 RESID 3 (N): CA 52.515 52.515 52.760 -0.245 RESID 3 (N): CB 39.858 39.858 41.933 -2.075 RESID 3 (N): H 9.165 9.165 8.466 0.699 RESID 4 (S): N 118.061 118.061 115.410 2.651 RESID 4 (S): HA 4.368 4.368 4.692 -0.324 RESID 4 (S): C 174.380 174.380 173.295 1.085 RESID 4 (S): CA 58.144 58.144 56.704 1.440 RESID 4 (S): CB 64.959 64.959 65.815 -0.856 RESID 4 (S): H 8.840 8.840 8.526 0.314 RESID 5 (K): N 123.179 123.179 122.570 0.609 RESID 5 (K): HA 3.793 3.793 3.935 -0.142 RESID 5 (K): C 176.787 176.787 177.572 -0.785 RESID 5 (K): CA 57.710 57.710 58.522 -0.812 RESID 5 (K): CB 32.685 32.685 32.389 0.296 RESID 5 (K): H 8.570 8.570 8.726 -0.156 RESID 6 (G): N 113.621 113.621 114.735 -1.114 RESID 6 (G): C 173.787 173.787 174.630 -0.843 RESID 6 (G): CA 44.885 44.885 45.513 -0.628 RESID 6 (G): H 9.218 9.218 8.564 0.654 RESID 7 (T): N 117.669 117.669 118.509 -0.840 RESID 7 (T): HA 4.470 4.470 4.716 -0.246 RESID 7 (T): C 175.386 175.386 172.455 2.931 RESID 7 (T): CA 61.528 61.528 60.107 1.421 RESID 7 (T): CB 70.004 70.004 69.763 0.241 RESID 7 (T): H 7.693 7.693 7.531 0.162 RESID 8 (P): HA 4.846 4.846 5.080 -0.234 RESID 8 (P): CA 63.715 63.715 62.347 1.368 RESID 8 (P): CB 32.544 32.544 32.266 0.278 RESID 9 (C): N 117.953 117.953 119.042 -1.089 RESID 9 (C): HA 4.981 4.981 4.815 0.166 RESID 9 (C): C 172.530 172.530 173.422 -0.892 RESID 9 (C): CA 53.720 53.720 57.195 -3.475 RESID 9 (C): CB 48.546 48.546 30.562 17.984 RESID 9 (C): H 8.053 8.053 8.695 -0.642 RESID 10 (T): N 113.269 113.269 113.876 -0.607 RESID 10 (T): HA 4.229 4.229 4.446 -0.217 RESID 10 (T): C 173.661 173.661 173.734 -0.073 RESID 10 (T): CA 63.650 63.650 62.490 1.160 RESID 10 (T): CB 70.040 70.040 69.535 0.505 RESID 10 (T): H 9.547 9.547 8.481 1.066 RESID 11 (N): N 120.288 120.288 117.609 2.679 RESID 11 (N): HA 4.844 4.844 4.960 -0.116 RESID 11 (N): C 174.703 174.703 175.225 -0.522 RESID 11 (N): CA 52.019 52.019 52.588 -0.569 RESID 11 (N): CB 42.021 42.021 41.503 0.518 RESID 11 (N): H 8.256 8.256 7.567 0.689 RESID 12 (A): N 124.008 124.008 123.212 0.796 RESID 12 (A): HA 3.605 3.605 4.049 -0.444 RESID 12 (A): C 178.484 178.484 179.030 -0.546 RESID 12 (A): CA 55.905 55.905 54.397 1.508 RESID 12 (A): CB 18.819 18.819 18.462 0.357 RESID 12 (A): H 8.720 8.720 8.679 0.041 RESID 13 (D): N 114.276 114.276 117.195 -2.919 RESID 13 (D): HA 4.361 4.361 4.350 0.011 RESID 13 (D): C 177.288 177.288 177.463 -0.175 RESID 13 (D): CA 55.785 55.785 56.688 -0.903 RESID 13 (D): CB 39.745 39.745 40.641 -0.896 RESID 13 (D): H 8.271 8.271 8.586 -0.315 RESID 14 (E): N 116.666 116.666 117.037 -0.371 RESID 14 (E): HA 4.214 4.214 4.225 -0.011 RESID 14 (E): C 177.726 177.726 175.806 1.920 RESID 14 (E): CA 57.161 57.161 57.376 -0.215 RESID 14 (E): CB 31.897 31.897 29.802 2.095 RESID 14 (E): H 7.521 7.521 7.679 -0.158 RESID 15 (C): N 117.891 117.891 117.571 0.320 RESID 15 (C): HA 5.115 5.115 4.705 0.410 RESID 15 (C): C 176.361 176.361 176.648 -0.287 RESID 15 (C): CA 53.135 53.135 58.668 -5.533 RESID 15 (C): CB 38.011 38.011 27.208 10.803 RESID 15 (C): H 7.896 7.896 8.126 -0.230 RESID 16 (C): N 127.154 127.154 124.667 2.487 RESID 16 (C): HA 4.512 4.512 4.200 0.312 RESID 16 (C): C 176.428 176.428 176.563 -0.135 RESID 16 (C): CA 56.768 56.768 62.350 -5.582 RESID 16 (C): CB 38.457 38.457 26.630 11.827 RESID 16 (C): H 9.801 9.801 9.000 0.801 RESID 17 (G): N 107.375 107.375 105.676 1.699 RESID 17 (G): C 175.703 175.703 174.393 1.310 RESID 17 (G): CA 45.462 45.462 44.928 0.534 RESID 17 (G): H 9.092 9.092 7.865 1.227 RESID 18 (G): N 104.733 104.733 108.380 -3.647 RESID 18 (G): C 173.192 173.192 174.210 -1.018 RESID 18 (G): CA 45.942 45.942 45.071 0.871 RESID 18 (G): H 7.602 7.602 7.798 -0.196 RESID 19 (K): N 117.332 117.332 118.012 -0.680 RESID 19 (K): HA 4.611 4.611 4.467 0.144 RESID 19 (K): C 174.052 174.052 174.924 -0.872 RESID 19 (K): CA 54.913 54.913 55.342 -0.429 RESID 19 (K): CB 35.238 35.238 33.617 1.621 RESID 19 (K): H 7.561 7.561 8.080 -0.519 RESID 20 (C): N 124.545 124.545 121.450 3.095 RESID 20 (C): HA 4.888 4.888 5.289 -0.401 RESID 20 (C): C 172.653 172.653 173.634 -0.981 RESID 20 (C): CA 55.450 55.450 57.404 -1.954 RESID 20 (C): CB 41.038 41.038 26.541 14.497 RESID 20 (C): H 8.750 8.750 8.324 0.426 RESID 21 (A): N 129.652 129.652 130.830 -1.178 RESID 21 (A): HA 4.571 4.571 4.377 0.194 RESID 21 (A): C 176.192 176.192 173.921 2.271 RESID 21 (A): CA 51.185 51.185 51.568 -0.383 RESID 21 (A): CB 22.948 22.948 21.366 1.581 RESID 21 (A): H 8.425 8.425 8.861 -0.436 RESID 22 (Y): N 119.615 119.615 118.036 1.579 RESID 22 (Y): HA 4.586 4.586 4.918 -0.332 RESID 22 (Y): C 175.973 175.973 175.627 0.346 RESID 22 (Y): CA 59.127 59.127 55.645 3.482 RESID 22 (Y): CB 38.138 38.138 39.172 -1.034 RESID 22 (Y): H 8.260 8.260 7.717 0.543 RESID 23 (N): N 122.652 122.652 122.940 -0.288 RESID 23 (N): HA 4.662 4.662 5.008 -0.346 RESID 23 (N): C 175.296 175.296 173.946 1.350 RESID 23 (N): CA 53.357 53.357 53.330 0.027 RESID 23 (N): CB 38.989 38.989 39.116 -0.127 RESID 23 (N): H 8.761 8.761 9.081 -0.320 RESID 24 (V): N 120.619 120.619 121.982 -1.363 RESID 24 (V): HA 4.076 4.076 4.521 -0.445 RESID 24 (V): C 176.445 176.445 176.033 0.412 RESID 24 (V): CA 62.851 62.851 60.208 2.643 RESID 24 (V): CB 32.307 32.307 33.871 -1.564 RESID 24 (V): H 8.222 8.222 8.170 0.052 RESID 25 (W): N 122.870 122.870 121.364 1.506 RESID 25 (W): HA 4.477 4.477 4.885 -0.408 RESID 25 (W): C 176.192 176.192 175.872 0.320 RESID 25 (W): CA 58.344 58.344 57.040 1.304 RESID 25 (W): CB 28.650 28.650 29.960 -1.310 RESID 25 (W): H 7.974 7.974 8.141 -0.167 RESID 26 (N): N 117.371 117.371 117.184 0.187 RESID 26 (N): HA 4.492 4.492 4.604 -0.112 RESID 26 (N): C 174.308 174.308 173.953 0.355 RESID 26 (N): CA 52.441 52.441 52.597 -0.156 RESID 26 (N): CB 37.444 37.444 38.875 -1.431 RESID 26 (N): H 7.619 7.619 7.418 0.201 RESID 27 (C): N 119.596 119.596 119.604 -0.008 RESID 27 (C): HA 4.592 4.592 4.536 0.056 RESID 27 (C): C 173.563 173.563 173.825 -0.262 RESID 27 (C): CA 56.965 56.965 57.031 -0.066 RESID 27 (C): CB 40.911 40.911 26.242 14.669 RESID 27 (C): H 7.747 7.747 7.749 -0.002 RESID 28 (I): N 123.891 123.891 124.152 -0.261 RESID 28 (I): HA 3.994 3.994 3.986 0.008 RESID 28 (I): C 176.495 176.495 176.713 -0.218 RESID 28 (I): CA 61.032 61.032 60.493 0.539 RESID 28 (I): CB 39.272 39.272 38.282 0.990 RESID 28 (I): H 8.296 8.296 7.823 0.473 RESID 29 (G): N 113.320 113.320 111.663 1.657 RESID 29 (G): C 174.844 174.844 174.305 0.539 RESID 29 (G): CA 44.848 44.848 45.633 -0.785 RESID 29 (G): H 8.076 8.076 8.563 -0.487 RESID 30 (G): N 108.103 108.103 111.235 -3.132 RESID 30 (G): C 174.844 174.844 174.720 0.124 RESID 30 (G): CA 46.215 46.215 44.440 1.776 RESID 30 (G): H 8.273 8.273 8.021 0.252 RESID 31 (G): N 109.158 109.158 107.809 1.349 RESID 31 (G): C 174.574 174.574 174.140 0.434 RESID 31 (G): CA 45.668 45.668 44.676 0.992 RESID 31 (G): H 8.457 8.457 7.918 0.539 RESID 32 (C): N 118.532 118.532 118.527 0.005 RESID 32 (C): HA 4.679 4.679 4.685 -0.006 RESID 32 (C): C 174.111 174.111 174.150 -0.039 RESID 32 (C): CA 55.450 55.450 57.461 -2.011 RESID 32 (C): CB 42.316 42.316 29.541 12.775 RESID 32 (C): H 7.708 7.708 7.755 -0.047 RESID 33 (S): N 117.584 117.584 117.573 0.011 RESID 33 (S): HA 4.628 4.628 4.691 -0.063 RESID 33 (S): C 174.102 174.102 173.421 0.681 RESID 33 (S): CA 58.439 58.439 57.834 0.605 RESID 33 (S): CB 64.587 64.587 64.934 -0.347 RESID 33 (S): H 8.559 8.559 8.488 0.071 RESID 34 (K): N 123.934 123.934 126.610 -2.676 RESID 34 (K): HA 4.162 4.162 4.478 -0.316 RESID 34 (K): C 177.288 177.288 175.980 1.308 RESID 34 (K): CA 57.327 57.327 56.634 0.693 RESID 34 (K): CB 34.576 34.576 33.148 1.428 RESID 34 (K): H 8.492 8.492 8.833 -0.341 RESID 35 (T): N 111.686 111.686 112.403 -0.717 RESID 35 (T): HA 5.011 5.011 5.172 -0.161 RESID 35 (T): C 175.979 175.979 174.454 1.525 RESID 35 (T): CA 60.111 60.111 60.128 -0.017 RESID 35 (T): CB 74.169 74.169 72.028 2.142 RESID 35 (T): H 8.621 8.621 8.066 0.555 RESID 36 (C): N 120.499 120.499 120.280 0.219 RESID 36 (C): HA 5.365 5.365 5.223 0.142 RESID 36 (C): C 177.591 177.591 176.695 0.896 RESID 36 (C): CA 53.590 53.590 59.937 -6.347 RESID 36 (C): CB 36.183 36.183 28.977 7.206 RESID 36 (C): H 8.851 8.851 8.580 0.271 RESID 37 (G): N 112.382 112.382 110.258 2.124 RESID 37 (G): C 171.490 171.490 173.321 -1.831 RESID 37 (G): CA 45.204 45.204 45.309 -0.105 RESID 37 (G): H 8.725 8.725 8.563 0.162 N HA C CA CB H RESID 3 (N): 1.041 0.227 1.460 -0.245 -2.075 0.699 RESID 4 (S): 2.651 -0.324 1.085 1.440 -0.856 0.314 RESID 5 (K): 0.609 -0.142 -0.785 -0.812 0.296 -0.156 RESID 6 (G): -1.114 ----- -0.843 -0.628 ----- 0.654 RESID 7 (T): -0.840 -0.246 2.931 1.421 0.241 0.162 RESID 8 (P): ----- -0.234 ----- 1.368 0.278 ----- RESID 9 (C): -1.089 0.166 -0.892 -3.475 17.984 -0.642 RESID 10 (T): -0.607 -0.217 -0.073 1.160 0.505 1.066 RESID 11 (N): 2.679 -0.116 -0.522 -0.569 0.518 0.689 RESID 12 (A): 0.796 -0.444 -0.546 1.508 0.357 0.041 RESID 13 (D): -2.919 0.011 -0.175 -0.903 -0.896 -0.315 RESID 14 (E): -0.371 -0.011 1.920 -0.215 2.095 -0.158 RESID 15 (C): 0.320 0.410 -0.287 -5.533 10.803 -0.230 RESID 16 (C): 2.487 0.312 -0.135 -5.582 11.827 0.801 RESID 17 (G): 1.699 ----- 1.310 0.534 ----- 1.227 RESID 18 (G): -3.647 ----- -1.018 0.871 ----- -0.196 RESID 19 (K): -0.680 0.144 -0.872 -0.429 1.621 -0.519 RESID 20 (C): 3.095 -0.401 -0.981 -1.954 14.497 0.426 RESID 21 (A): -1.178 0.194 2.271 -0.383 1.581 -0.436 RESID 22 (Y): 1.579 -0.332 0.346 3.482 -1.034 0.543 RESID 23 (N): -0.288 -0.346 1.350 0.027 -0.127 -0.320 RESID 24 (V): -1.363 -0.445 0.412 2.643 -1.564 0.052 RESID 25 (W): 1.506 -0.408 0.320 1.304 -1.310 -0.167 RESID 26 (N): 0.187 -0.112 0.355 -0.156 -1.431 0.201 RESID 27 (C): -0.008 0.056 -0.262 -0.066 14.669 -0.002 RESID 28 (I): -0.261 0.008 -0.218 0.539 0.990 0.473 RESID 29 (G): 1.657 ----- 0.539 -0.785 ----- -0.487 RESID 30 (G): -3.132 ----- 0.124 1.776 ----- 0.252 RESID 31 (G): 1.349 ----- 0.434 0.992 ----- 0.539 RESID 32 (C): 0.005 -0.006 -0.039 -2.011 12.775 -0.047 RESID 33 (S): 0.011 -0.063 0.681 0.605 -0.347 0.071 RESID 34 (K): -2.676 -0.316 1.308 0.693 1.428 -0.341 RESID 35 (T): -0.717 -0.161 1.525 -0.017 2.142 0.555 RESID 36 (C): 0.219 0.142 0.896 -6.347 7.206 0.271 RESID 37 (G): 2.124 ----- -1.831 -0.105 ----- 0.162 DATA CS_STAT_INFO N RMS: 1.678 ppm Count: 34 Average Difference: -0.092 +/- 1.701 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 43 Average Difference: 0.029 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 35 Average Difference: -0.284 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 2.211 ppm Count: 36 Average Difference: 0.377 +/- 2.209 ppm DATA CS_STAT_INFO CB RMS: 7.016 ppm Count: 29 Average Difference: -3.636 +/- 6.107 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 34 Average Difference: -0.152 +/- 0.464 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.508 0.206 RESID 2 (C): C 173.194 173.194 174.429 -1.235 RESID 2 (C): CA 54.527 54.527 57.822 -3.295 RESID 2 (C): CB 42.266 42.266 27.884 14.382 RESID 3 (N): N 118.989 118.989 118.195 0.794 RESID 3 (N): HA 5.231 5.231 4.944 0.287 RESID 3 (N): C 175.422 175.422 173.998 1.424 RESID 3 (N): CA 52.515 52.515 52.606 -0.091 RESID 3 (N): CB 39.858 39.858 42.480 -2.622 RESID 3 (N): H 9.165 9.165 8.368 0.797 RESID 4 (S): N 118.061 118.061 115.393 2.668 RESID 4 (S): HA 4.368 4.368 4.726 -0.357 RESID 4 (S): C 174.380 174.380 173.631 0.749 RESID 4 (S): CA 58.144 58.144 56.763 1.381 RESID 4 (S): CB 64.959 64.959 66.075 -1.115 RESID 4 (S): H 8.840 8.840 8.516 0.324 RESID 5 (K): N 123.179 123.179 122.738 0.441 RESID 5 (K): HA 3.793 3.793 3.931 -0.138 RESID 5 (K): C 176.787 176.787 177.618 -0.831 RESID 5 (K): CA 57.710 57.710 58.541 -0.831 RESID 5 (K): CB 32.685 32.685 32.339 0.346 RESID 5 (K): H 8.570 8.570 8.721 -0.151 RESID 6 (G): N 113.621 113.621 114.929 -1.308 RESID 6 (G): C 173.787 173.787 174.632 -0.845 RESID 6 (G): CA 44.885 44.885 45.385 -0.500 RESID 6 (G): H 9.218 9.218 8.563 0.655 RESID 7 (T): N 117.669 117.669 118.565 -0.896 RESID 7 (T): HA 4.470 4.470 4.721 -0.251 RESID 7 (T): C 175.386 175.386 172.449 2.937 RESID 7 (T): CA 61.528 61.528 60.106 1.422 RESID 7 (T): CB 70.004 70.004 69.769 0.235 RESID 7 (T): H 7.693 7.693 7.539 0.154 RESID 8 (P): HA 4.846 4.846 5.080 -0.234 RESID 8 (P): CA 63.715 63.715 62.336 1.379 RESID 8 (P): CB 32.544 32.544 32.299 0.245 RESID 9 (C): N 117.953 117.953 118.218 -0.265 RESID 9 (C): HA 4.981 4.981 4.978 0.003 RESID 9 (C): C 172.530 172.530 173.843 -1.313 RESID 9 (C): CA 53.720 53.720 56.951 -3.231 RESID 9 (C): CB 48.546 48.546 31.498 17.048 RESID 9 (C): H 8.053 8.053 8.820 -0.767 RESID 10 (T): N 113.269 113.269 114.942 -1.673 RESID 10 (T): HA 4.229 4.229 4.550 -0.321 RESID 10 (T): C 173.661 173.661 173.772 -0.111 RESID 10 (T): CA 63.650 63.650 62.306 1.345 RESID 10 (T): CB 70.040 70.040 69.996 0.044 RESID 10 (T): H 9.547 9.547 8.579 0.968 RESID 11 (N): N 120.288 120.288 117.759 2.529 RESID 11 (N): HA 4.844 4.844 4.908 -0.064 RESID 11 (N): C 174.703 174.703 175.250 -0.547 RESID 11 (N): CA 52.019 52.019 52.505 -0.486 RESID 11 (N): CB 42.021 42.021 41.565 0.456 RESID 11 (N): H 8.256 8.256 7.524 0.732 RESID 12 (A): N 124.008 124.008 123.650 0.358 RESID 12 (A): HA 3.605 3.605 4.081 -0.476 RESID 12 (A): C 178.484 178.484 178.820 -0.336 RESID 12 (A): CA 55.905 55.905 54.419 1.486 RESID 12 (A): CB 18.819 18.819 18.470 0.349 RESID 12 (A): H 8.720 8.720 8.717 0.003 RESID 13 (D): N 114.276 114.276 117.547 -3.271 RESID 13 (D): HA 4.361 4.361 4.351 0.010 RESID 13 (D): C 177.288 177.288 177.597 -0.309 RESID 13 (D): CA 55.785 55.785 57.508 -1.723 RESID 13 (D): CB 39.745 39.745 40.488 -0.743 RESID 13 (D): H 8.271 8.271 8.669 -0.398 RESID 14 (E): N 116.666 116.666 117.462 -0.796 RESID 14 (E): HA 4.214 4.214 4.145 0.069 RESID 14 (E): C 177.726 177.726 175.739 1.987 RESID 14 (E): CA 57.161 57.161 57.848 -0.687 RESID 14 (E): CB 31.897 31.897 30.177 1.720 RESID 14 (E): H 7.521 7.521 7.635 -0.114 RESID 15 (C): N 117.891 117.891 117.242 0.649 RESID 15 (C): HA 5.115 5.115 4.714 0.401 RESID 15 (C): C 176.361 176.361 176.528 -0.167 RESID 15 (C): CA 53.135 53.135 58.626 -5.490 RESID 15 (C): CB 38.011 38.011 27.208 10.803 RESID 15 (C): H 7.896 7.896 8.118 -0.222 RESID 16 (C): N 127.154 127.154 124.686 2.468 RESID 16 (C): HA 4.512 4.512 4.207 0.305 RESID 16 (C): C 176.428 176.428 176.591 -0.163 RESID 16 (C): CA 56.768 56.768 62.376 -5.608 RESID 16 (C): CB 38.457 38.457 26.601 11.856 RESID 16 (C): H 9.801 9.801 9.000 0.801 RESID 17 (G): N 107.375 107.375 105.391 1.984 RESID 17 (G): C 175.703 175.703 174.136 1.567 RESID 17 (G): CA 45.462 45.462 45.008 0.454 RESID 17 (G): H 9.092 9.092 7.827 1.265 RESID 18 (G): N 104.733 104.733 108.217 -3.484 RESID 18 (G): C 173.192 173.192 174.050 -0.858 RESID 18 (G): CA 45.942 45.942 45.112 0.830 RESID 18 (G): H 7.602 7.602 7.787 -0.185 RESID 19 (K): N 117.332 117.332 118.031 -0.699 RESID 19 (K): HA 4.611 4.611 4.466 0.145 RESID 19 (K): C 174.052 174.052 174.916 -0.864 RESID 19 (K): CA 54.913 54.913 55.356 -0.443 RESID 19 (K): CB 35.238 35.238 33.613 1.625 RESID 19 (K): H 7.561 7.561 8.079 -0.518 RESID 20 (C): N 124.545 124.545 121.548 2.997 RESID 20 (C): HA 4.888 4.888 5.321 -0.433 RESID 20 (C): C 172.653 172.653 173.603 -0.950 RESID 20 (C): CA 55.450 55.450 57.364 -1.914 RESID 20 (C): CB 41.038 41.038 26.579 14.459 RESID 20 (C): H 8.750 8.750 8.330 0.420 RESID 21 (A): N 129.652 129.652 130.781 -1.129 RESID 21 (A): HA 4.571 4.571 4.382 0.189 RESID 21 (A): C 176.192 176.192 174.679 1.513 RESID 21 (A): CA 51.185 51.185 51.515 -0.330 RESID 21 (A): CB 22.948 22.948 21.429 1.519 RESID 21 (A): H 8.425 8.425 8.785 -0.360 RESID 22 (Y): N 119.615 119.615 119.342 0.273 RESID 22 (Y): HA 4.586 4.586 4.813 -0.227 RESID 22 (Y): C 175.973 175.973 175.478 0.495 RESID 22 (Y): CA 59.127 59.127 55.992 3.135 RESID 22 (Y): CB 38.138 38.138 39.198 -1.060 RESID 22 (Y): H 8.260 8.260 7.805 0.455 RESID 23 (N): N 122.652 122.652 122.236 0.416 RESID 23 (N): HA 4.662 4.662 5.080 -0.418 RESID 23 (N): C 175.296 175.296 174.333 0.963 RESID 23 (N): CA 53.357 53.357 53.166 0.191 RESID 23 (N): CB 38.989 38.989 39.153 -0.164 RESID 23 (N): H 8.761 8.761 8.904 -0.143 RESID 24 (V): N 120.619 120.619 120.947 -0.328 RESID 24 (V): HA 4.076 4.076 4.522 -0.446 RESID 24 (V): C 176.445 176.445 175.611 0.834 RESID 24 (V): CA 62.851 62.851 61.022 1.829 RESID 24 (V): CB 32.307 32.307 34.375 -2.068 RESID 24 (V): H 8.222 8.222 8.370 -0.148 RESID 25 (W): N 122.870 122.870 120.847 2.023 RESID 25 (W): HA 4.477 4.477 4.899 -0.422 RESID 25 (W): C 176.192 176.192 175.915 0.277 RESID 25 (W): CA 58.344 58.344 57.061 1.283 RESID 25 (W): CB 28.650 28.650 29.878 -1.228 RESID 25 (W): H 7.974 7.974 8.121 -0.147 RESID 26 (N): N 117.371 117.371 117.291 0.080 RESID 26 (N): HA 4.492 4.492 4.648 -0.156 RESID 26 (N): C 174.308 174.308 174.030 0.278 RESID 26 (N): CA 52.441 52.441 52.650 -0.209 RESID 26 (N): CB 37.444 37.444 39.009 -1.565 RESID 26 (N): H 7.619 7.619 7.438 0.181 RESID 27 (C): N 119.596 119.596 120.602 -1.006 RESID 27 (C): HA 4.592 4.592 4.535 0.057 RESID 27 (C): C 173.563 173.563 173.874 -0.311 RESID 27 (C): CA 56.965 56.965 56.979 -0.014 RESID 27 (C): CB 40.911 40.911 26.360 14.551 RESID 27 (C): H 7.747 7.747 7.709 0.038 RESID 28 (I): N 123.891 123.891 125.024 -1.133 RESID 28 (I): HA 3.994 3.994 3.971 0.023 RESID 28 (I): C 176.495 176.495 176.708 -0.213 RESID 28 (I): CA 61.032 61.032 60.187 0.845 RESID 28 (I): CB 39.272 39.272 38.163 1.109 RESID 28 (I): H 8.296 8.296 7.886 0.410 RESID 29 (G): N 113.320 113.320 112.576 0.744 RESID 29 (G): C 174.844 174.844 174.237 0.607 RESID 29 (G): CA 44.848 44.848 45.560 -0.712 RESID 29 (G): H 8.076 8.076 8.592 -0.516 RESID 30 (G): N 108.103 108.103 110.748 -2.645 RESID 30 (G): C 174.844 174.844 175.005 -0.161 RESID 30 (G): CA 46.215 46.215 44.208 2.007 RESID 30 (G): H 8.273 8.273 7.893 0.380 RESID 31 (G): N 109.158 109.158 108.781 0.377 RESID 31 (G): C 174.574 174.574 174.833 -0.259 RESID 31 (G): CA 45.668 45.668 44.907 0.761 RESID 31 (G): H 8.457 8.457 8.303 0.154 RESID 32 (C): N 118.532 118.532 119.009 -0.477 RESID 32 (C): HA 4.679 4.679 4.414 0.265 RESID 32 (C): C 174.111 174.111 175.048 -0.937 RESID 32 (C): CA 55.450 55.450 58.529 -3.079 RESID 32 (C): CB 42.316 42.316 28.080 14.236 RESID 32 (C): H 7.708 7.708 8.044 -0.336 RESID 33 (S): N 117.584 117.584 117.381 0.203 RESID 33 (S): HA 4.628 4.628 4.639 -0.011 RESID 33 (S): C 174.102 174.102 173.353 0.749 RESID 33 (S): CA 58.439 58.439 57.880 0.559 RESID 33 (S): CB 64.587 64.587 64.803 -0.216 RESID 33 (S): H 8.559 8.559 8.501 0.059 RESID 34 (K): N 123.934 123.934 127.053 -3.119 RESID 34 (K): HA 4.162 4.162 4.423 -0.261 RESID 34 (K): C 177.288 177.288 176.349 0.939 RESID 34 (K): CA 57.327 57.327 56.823 0.504 RESID 34 (K): CB 34.576 34.576 33.002 1.574 RESID 34 (K): H 8.492 8.492 8.808 -0.316 RESID 35 (T): N 111.686 111.686 112.572 -0.886 RESID 35 (T): HA 5.011 5.011 5.126 -0.115 RESID 35 (T): C 175.979 175.979 174.212 1.767 RESID 35 (T): CA 60.111 60.111 60.004 0.107 RESID 35 (T): CB 74.169 74.169 71.760 2.409 RESID 35 (T): H 8.621 8.621 7.954 0.667 RESID 36 (C): N 120.499 120.499 119.750 0.749 RESID 36 (C): HA 5.365 5.365 5.199 0.166 RESID 36 (C): C 177.591 177.591 176.610 0.981 RESID 36 (C): CA 53.590 53.590 60.009 -6.419 RESID 36 (C): CB 36.183 36.183 29.108 7.075 RESID 36 (C): H 8.851 8.851 8.547 0.304 RESID 37 (G): N 112.382 112.382 110.460 1.922 RESID 37 (G): C 171.490 171.490 173.342 -1.852 RESID 37 (G): CA 45.204 45.204 45.343 -0.139 RESID 37 (G): H 8.725 8.725 8.557 0.168 N HA C CA CB H RESID 3 (N): 0.794 0.287 1.424 -0.091 -2.622 0.797 RESID 4 (S): 2.668 -0.357 0.749 1.381 -1.115 0.324 RESID 5 (K): 0.441 -0.138 -0.831 -0.831 0.346 -0.151 RESID 6 (G): -1.308 ----- -0.845 -0.500 ----- 0.655 RESID 7 (T): -0.896 -0.251 2.937 1.422 0.235 0.154 RESID 8 (P): ----- -0.234 ----- 1.379 0.245 ----- RESID 9 (C): -0.265 0.003 -1.313 -3.231 17.048 -0.767 RESID 10 (T): -1.673 -0.321 -0.111 1.345 0.044 0.968 RESID 11 (N): 2.529 -0.064 -0.547 -0.486 0.456 0.732 RESID 12 (A): 0.358 -0.476 -0.336 1.486 0.349 0.003 RESID 13 (D): -3.271 0.010 -0.309 -1.723 -0.743 -0.398 RESID 14 (E): -0.796 0.069 1.987 -0.687 1.720 -0.114 RESID 15 (C): 0.649 0.401 -0.167 -5.490 10.803 -0.222 RESID 16 (C): 2.468 0.305 -0.163 -5.608 11.856 0.801 RESID 17 (G): 1.984 ----- 1.567 0.454 ----- 1.265 RESID 18 (G): -3.484 ----- -0.858 0.830 ----- -0.185 RESID 19 (K): -0.699 0.145 -0.864 -0.443 1.625 -0.518 RESID 20 (C): 2.997 -0.433 -0.950 -1.914 14.459 0.420 RESID 21 (A): -1.129 0.189 1.513 -0.330 1.519 -0.360 RESID 22 (Y): 0.273 -0.227 0.495 3.135 -1.060 0.455 RESID 23 (N): 0.416 -0.418 0.963 0.191 -0.164 -0.143 RESID 24 (V): -0.328 -0.446 0.834 1.829 -2.068 -0.148 RESID 25 (W): 2.023 -0.422 0.277 1.283 -1.228 -0.147 RESID 26 (N): 0.080 -0.156 0.278 -0.209 -1.565 0.181 RESID 27 (C): -1.006 0.057 -0.311 -0.014 14.551 0.038 RESID 28 (I): -1.133 0.023 -0.213 0.845 1.109 0.410 RESID 29 (G): 0.744 ----- 0.607 -0.712 ----- -0.516 RESID 30 (G): -2.645 ----- -0.161 2.007 ----- 0.380 RESID 31 (G): 0.377 ----- -0.259 0.761 ----- 0.154 RESID 32 (C): -0.477 0.265 -0.937 -3.079 14.236 -0.336 RESID 33 (S): 0.203 -0.011 0.749 0.559 -0.216 0.059 RESID 34 (K): -3.119 -0.261 0.939 0.504 1.574 -0.316 RESID 35 (T): -0.886 -0.115 1.767 0.107 2.409 0.667 RESID 36 (C): 0.749 0.166 0.981 -6.419 7.075 0.304 RESID 37 (G): 1.922 ----- -1.852 -0.139 ----- 0.168 DATA CS_STAT_INFO N RMS: 1.663 ppm Count: 34 Average Difference: 0.042 +/- 1.687 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 43 Average Difference: 0.012 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 35 Average Difference: -0.166 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 2.200 ppm Count: 36 Average Difference: 0.436 +/- 2.187 ppm DATA CS_STAT_INFO CB RMS: 7.106 ppm Count: 29 Average Difference: -3.630 +/- 6.217 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 34 Average Difference: -0.136 +/- 0.474 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.716 -0.002 RESID 2 (C): C 173.194 173.194 172.830 0.364 RESID 2 (C): CA 54.527 54.527 58.563 -4.036 RESID 2 (C): CB 42.266 42.266 29.835 12.431 RESID 3 (N): N 118.989 118.989 118.602 0.387 RESID 3 (N): HA 5.231 5.231 5.069 0.162 RESID 3 (N): C 175.422 175.422 173.714 1.708 RESID 3 (N): CA 52.515 52.515 52.646 -0.131 RESID 3 (N): CB 39.858 39.858 41.912 -2.054 RESID 3 (N): H 9.165 9.165 8.496 0.669 RESID 4 (S): N 118.061 118.061 114.819 3.242 RESID 4 (S): HA 4.368 4.368 4.769 -0.401 RESID 4 (S): C 174.380 174.380 173.895 0.485 RESID 4 (S): CA 58.144 58.144 56.958 1.187 RESID 4 (S): CB 64.959 64.959 66.022 -1.063 RESID 4 (S): H 8.840 8.840 8.552 0.288 RESID 5 (K): N 123.179 123.179 122.195 0.984 RESID 5 (K): HA 3.793 3.793 3.925 -0.132 RESID 5 (K): C 176.787 176.787 177.650 -0.863 RESID 5 (K): CA 57.710 57.710 58.384 -0.674 RESID 5 (K): CB 32.685 32.685 32.455 0.230 RESID 5 (K): H 8.570 8.570 8.746 -0.176 RESID 6 (G): N 113.621 113.621 114.843 -1.222 RESID 6 (G): C 173.787 173.787 174.633 -0.846 RESID 6 (G): CA 44.885 44.885 45.443 -0.558 RESID 6 (G): H 9.218 9.218 8.567 0.651 RESID 7 (T): N 117.669 117.669 118.484 -0.815 RESID 7 (T): HA 4.470 4.470 4.718 -0.248 RESID 7 (T): C 175.386 175.386 172.456 2.930 RESID 7 (T): CA 61.528 61.528 60.092 1.436 RESID 7 (T): CB 70.004 70.004 69.782 0.222 RESID 7 (T): H 7.693 7.693 7.538 0.155 RESID 8 (P): HA 4.846 4.846 4.997 -0.151 RESID 8 (P): CA 63.715 63.715 62.332 1.383 RESID 8 (P): CB 32.544 32.544 32.504 0.040 RESID 9 (C): N 117.953 117.953 118.066 -0.113 RESID 9 (C): HA 4.981 4.981 4.892 0.089 RESID 9 (C): C 172.530 172.530 173.584 -1.054 RESID 9 (C): CA 53.720 53.720 57.096 -3.376 RESID 9 (C): CB 48.546 48.546 30.279 18.267 RESID 9 (C): H 8.053 8.053 8.903 -0.850 RESID 10 (T): N 113.269 113.269 114.373 -1.104 RESID 10 (T): HA 4.229 4.229 4.490 -0.261 RESID 10 (T): C 173.661 173.661 173.907 -0.246 RESID 10 (T): CA 63.650 63.650 62.478 1.172 RESID 10 (T): CB 70.040 70.040 69.841 0.199 RESID 10 (T): H 9.547 9.547 9.112 0.435 RESID 11 (N): N 120.288 120.288 117.442 2.846 RESID 11 (N): HA 4.844 4.844 4.942 -0.098 RESID 11 (N): C 174.703 174.703 175.022 -0.319 RESID 11 (N): CA 52.019 52.019 52.525 -0.506 RESID 11 (N): CB 42.021 42.021 41.384 0.637 RESID 11 (N): H 8.256 8.256 7.538 0.718 RESID 12 (A): N 124.008 124.008 123.187 0.821 RESID 12 (A): HA 3.605 3.605 4.050 -0.445 RESID 12 (A): C 178.484 178.484 179.043 -0.559 RESID 12 (A): CA 55.905 55.905 54.427 1.478 RESID 12 (A): CB 18.819 18.819 18.412 0.407 RESID 12 (A): H 8.720 8.720 8.685 0.035 RESID 13 (D): N 114.276 114.276 117.398 -3.122 RESID 13 (D): HA 4.361 4.361 4.365 -0.004 RESID 13 (D): C 177.288 177.288 177.482 -0.194 RESID 13 (D): CA 55.785 55.785 56.637 -0.852 RESID 13 (D): CB 39.745 39.745 40.568 -0.823 RESID 13 (D): H 8.271 8.271 8.652 -0.381 RESID 14 (E): N 116.666 116.666 117.108 -0.442 RESID 14 (E): HA 4.214 4.214 4.144 0.070 RESID 14 (E): C 177.726 177.726 175.755 1.971 RESID 14 (E): CA 57.161 57.161 57.966 -0.805 RESID 14 (E): CB 31.897 31.897 30.105 1.792 RESID 14 (E): H 7.521 7.521 7.618 -0.097 RESID 15 (C): N 117.891 117.891 117.212 0.679 RESID 15 (C): HA 5.115 5.115 4.716 0.399 RESID 15 (C): C 176.361 176.361 176.527 -0.166 RESID 15 (C): CA 53.135 53.135 58.613 -5.478 RESID 15 (C): CB 38.011 38.011 27.235 10.775 RESID 15 (C): H 7.896 7.896 8.112 -0.216 RESID 16 (C): N 127.154 127.154 124.630 2.524 RESID 16 (C): HA 4.512 4.512 4.197 0.315 RESID 16 (C): C 176.428 176.428 176.448 -0.020 RESID 16 (C): CA 56.768 56.768 62.452 -5.684 RESID 16 (C): CB 38.457 38.457 26.695 11.762 RESID 16 (C): H 9.801 9.801 8.926 0.875 RESID 17 (G): N 107.375 107.375 105.056 2.319 RESID 17 (G): C 175.703 175.703 174.192 1.511 RESID 17 (G): CA 45.462 45.462 45.021 0.441 RESID 17 (G): H 9.092 9.092 8.565 0.527 RESID 18 (G): N 104.733 104.733 108.118 -3.385 RESID 18 (G): C 173.192 173.192 173.920 -0.728 RESID 18 (G): CA 45.942 45.942 45.185 0.757 RESID 18 (G): H 7.602 7.602 7.804 -0.202 RESID 19 (K): N 117.332 117.332 118.047 -0.715 RESID 19 (K): HA 4.611 4.611 4.458 0.153 RESID 19 (K): C 174.052 174.052 174.908 -0.856 RESID 19 (K): CA 54.913 54.913 55.353 -0.441 RESID 19 (K): CB 35.238 35.238 33.603 1.635 RESID 19 (K): H 7.561 7.561 8.078 -0.517 RESID 20 (C): N 124.545 124.545 121.512 3.033 RESID 20 (C): HA 4.888 4.888 5.313 -0.425 RESID 20 (C): C 172.653 172.653 173.741 -1.088 RESID 20 (C): CA 55.450 55.450 57.328 -1.878 RESID 20 (C): CB 41.038 41.038 26.338 14.700 RESID 20 (C): H 8.750 8.750 8.341 0.409 RESID 21 (A): N 129.652 129.652 130.851 -1.199 RESID 21 (A): HA 4.571 4.571 4.396 0.175 RESID 21 (A): C 176.192 176.192 174.759 1.433 RESID 21 (A): CA 51.185 51.185 51.453 -0.268 RESID 21 (A): CB 22.948 22.948 21.275 1.673 RESID 21 (A): H 8.425 8.425 8.779 -0.354 RESID 22 (Y): N 119.615 119.615 119.495 0.120 RESID 22 (Y): HA 4.586 4.586 4.804 -0.218 RESID 22 (Y): C 175.973 175.973 175.525 0.448 RESID 22 (Y): CA 59.127 59.127 56.054 3.073 RESID 22 (Y): CB 38.138 38.138 39.161 -1.023 RESID 22 (Y): H 8.260 8.260 7.854 0.406 RESID 23 (N): N 122.652 122.652 123.130 -0.478 RESID 23 (N): HA 4.662 4.662 5.045 -0.383 RESID 23 (N): C 175.296 175.296 173.997 1.299 RESID 23 (N): CA 53.357 53.357 53.425 -0.068 RESID 23 (N): CB 38.989 38.989 38.871 0.118 RESID 23 (N): H 8.761 8.761 9.102 -0.341 RESID 24 (V): N 120.619 120.619 121.048 -0.429 RESID 24 (V): HA 4.076 4.076 4.559 -0.483 RESID 24 (V): C 176.445 176.445 176.007 0.438 RESID 24 (V): CA 62.851 62.851 60.669 2.182 RESID 24 (V): CB 32.307 32.307 34.404 -2.097 RESID 24 (V): H 8.222 8.222 8.170 0.052 RESID 25 (W): N 122.870 122.870 121.647 1.223 RESID 25 (W): HA 4.477 4.477 4.910 -0.433 RESID 25 (W): C 176.192 176.192 175.955 0.237 RESID 25 (W): CA 58.344 58.344 57.322 1.022 RESID 25 (W): CB 28.650 28.650 29.652 -1.002 RESID 25 (W): H 7.974 7.974 8.145 -0.171 RESID 26 (N): N 117.371 117.371 118.153 -0.782 RESID 26 (N): HA 4.492 4.492 4.530 -0.038 RESID 26 (N): C 174.308 174.308 174.981 -0.673 RESID 26 (N): CA 52.441 52.441 52.564 -0.123 RESID 26 (N): CB 37.444 37.444 38.365 -0.921 RESID 26 (N): H 7.619 7.619 7.269 0.350 RESID 27 (C): N 119.596 119.596 120.759 -1.163 RESID 27 (C): HA 4.592 4.592 4.508 0.084 RESID 27 (C): C 173.563 173.563 174.099 -0.536 RESID 27 (C): CA 56.965 56.965 56.589 0.376 RESID 27 (C): CB 40.911 40.911 25.160 15.751 RESID 27 (C): H 7.747 7.747 7.860 -0.113 RESID 28 (I): N 123.891 123.891 122.937 0.954 RESID 28 (I): HA 3.994 3.994 3.946 0.048 RESID 28 (I): C 176.495 176.495 176.567 -0.072 RESID 28 (I): CA 61.032 61.032 62.039 -1.008 RESID 28 (I): CB 39.272 39.272 38.699 0.573 RESID 28 (I): H 8.296 8.296 7.158 1.138 RESID 29 (G): N 113.320 113.320 111.947 1.373 RESID 29 (G): C 174.844 174.844 174.985 -0.141 RESID 29 (G): CA 44.848 44.848 45.710 -0.862 RESID 29 (G): H 8.076 8.076 8.521 -0.445 RESID 30 (G): N 108.103 108.103 110.067 -1.964 RESID 30 (G): C 174.844 174.844 174.406 0.438 RESID 30 (G): CA 46.215 46.215 45.278 0.937 RESID 30 (G): H 8.273 8.273 8.081 0.192 RESID 31 (G): N 109.158 109.158 106.675 2.483 RESID 31 (G): C 174.574 174.574 174.403 0.171 RESID 31 (G): CA 45.668 45.668 44.438 1.230 RESID 31 (G): H 8.457 8.457 8.121 0.336 RESID 32 (C): N 118.532 118.532 118.056 0.476 RESID 32 (C): HA 4.679 4.679 4.613 0.066 RESID 32 (C): C 174.111 174.111 174.269 -0.158 RESID 32 (C): CA 55.450 55.450 57.434 -1.984 RESID 32 (C): CB 42.316 42.316 29.116 13.200 RESID 32 (C): H 7.708 7.708 7.784 -0.076 RESID 33 (S): N 117.584 117.584 118.309 -0.725 RESID 33 (S): HA 4.628 4.628 4.623 0.005 RESID 33 (S): C 174.102 174.102 173.429 0.673 RESID 33 (S): CA 58.439 58.439 58.118 0.321 RESID 33 (S): CB 64.587 64.587 65.148 -0.561 RESID 33 (S): H 8.559 8.559 8.516 0.043 RESID 34 (K): N 123.934 123.934 127.479 -3.545 RESID 34 (K): HA 4.162 4.162 4.421 -0.259 RESID 34 (K): C 177.288 177.288 176.070 1.218 RESID 34 (K): CA 57.327 57.327 56.965 0.362 RESID 34 (K): CB 34.576 34.576 33.105 1.471 RESID 34 (K): H 8.492 8.492 8.813 -0.321 RESID 35 (T): N 111.686 111.686 112.585 -0.899 RESID 35 (T): HA 5.011 5.011 5.139 -0.128 RESID 35 (T): C 175.979 175.979 174.483 1.496 RESID 35 (T): CA 60.111 60.111 60.374 -0.263 RESID 35 (T): CB 74.169 74.169 71.910 2.259 RESID 35 (T): H 8.621 8.621 7.861 0.760 RESID 36 (C): N 120.499 120.499 120.409 0.090 RESID 36 (C): HA 5.365 5.365 5.234 0.131 RESID 36 (C): C 177.591 177.591 176.761 0.830 RESID 36 (C): CA 53.590 53.590 59.844 -6.254 RESID 36 (C): CB 36.183 36.183 29.035 7.148 RESID 36 (C): H 8.851 8.851 8.525 0.326 RESID 37 (G): N 112.382 112.382 110.464 1.918 RESID 37 (G): C 171.490 171.490 173.421 -1.931 RESID 37 (G): CA 45.204 45.204 45.391 -0.187 RESID 37 (G): H 8.725 8.725 8.547 0.178 N HA C CA CB H RESID 3 (N): 0.387 0.162 1.708 -0.131 -2.054 0.669 RESID 4 (S): 3.242 -0.401 0.485 1.187 -1.063 0.288 RESID 5 (K): 0.984 -0.132 -0.863 -0.674 0.230 -0.176 RESID 6 (G): -1.222 ----- -0.846 -0.558 ----- 0.651 RESID 7 (T): -0.815 -0.248 2.930 1.436 0.222 0.155 RESID 8 (P): ----- -0.151 ----- 1.383 0.040 ----- RESID 9 (C): -0.113 0.089 -1.054 -3.376 18.267 -0.850 RESID 10 (T): -1.104 -0.261 -0.246 1.172 0.199 0.435 RESID 11 (N): 2.846 -0.098 -0.319 -0.506 0.637 0.718 RESID 12 (A): 0.821 -0.445 -0.559 1.478 0.407 0.035 RESID 13 (D): -3.122 -0.004 -0.194 -0.852 -0.823 -0.381 RESID 14 (E): -0.442 0.070 1.971 -0.805 1.792 -0.097 RESID 15 (C): 0.679 0.399 -0.166 -5.478 10.775 -0.216 RESID 16 (C): 2.524 0.315 -0.020 -5.684 11.762 0.875 RESID 17 (G): 2.319 ----- 1.511 0.441 ----- 0.527 RESID 18 (G): -3.385 ----- -0.728 0.757 ----- -0.202 RESID 19 (K): -0.715 0.153 -0.856 -0.441 1.635 -0.517 RESID 20 (C): 3.033 -0.425 -1.088 -1.878 14.700 0.409 RESID 21 (A): -1.199 0.175 1.433 -0.268 1.673 -0.354 RESID 22 (Y): 0.120 -0.218 0.448 3.073 -1.023 0.406 RESID 23 (N): -0.478 -0.383 1.299 -0.068 0.118 -0.341 RESID 24 (V): -0.429 -0.483 0.438 2.182 -2.097 0.052 RESID 25 (W): 1.223 -0.433 0.237 1.022 -1.002 -0.171 RESID 26 (N): -0.782 -0.038 -0.673 -0.123 -0.921 0.350 RESID 27 (C): -1.163 0.084 -0.536 0.376 15.751 -0.113 RESID 28 (I): 0.954 0.048 -0.072 -1.008 0.573 1.138 RESID 29 (G): 1.373 ----- -0.141 -0.862 ----- -0.445 RESID 30 (G): -1.964 ----- 0.438 0.937 ----- 0.192 RESID 31 (G): 2.483 ----- 0.171 1.230 ----- 0.336 RESID 32 (C): 0.476 0.066 -0.158 -1.984 13.200 -0.076 RESID 33 (S): -0.725 0.005 0.673 0.321 -0.561 0.043 RESID 34 (K): -3.545 -0.259 1.218 0.362 1.471 -0.321 RESID 35 (T): -0.899 -0.128 1.496 -0.263 2.259 0.760 RESID 36 (C): 0.090 0.131 0.830 -6.254 7.148 0.326 RESID 37 (G): 1.918 ----- -1.931 -0.187 ----- 0.178 DATA CS_STAT_INFO N RMS: 1.741 ppm Count: 34 Average Difference: -0.099 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 43 Average Difference: 0.010 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 35 Average Difference: -0.206 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 2.166 ppm Count: 36 Average Difference: 0.502 +/- 2.137 ppm DATA CS_STAT_INFO CB RMS: 7.102 ppm Count: 29 Average Difference: -3.647 +/- 6.203 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 34 Average Difference: -0.126 +/- 0.449 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.786 -0.072 RESID 2 (C): C 173.194 173.194 172.849 0.345 RESID 2 (C): CA 54.527 54.527 58.533 -4.006 RESID 2 (C): CB 42.266 42.266 29.598 12.668 RESID 3 (N): N 118.989 118.989 118.382 0.607 RESID 3 (N): HA 5.231 5.231 5.050 0.181 RESID 3 (N): C 175.422 175.422 173.593 1.829 RESID 3 (N): CA 52.515 52.515 52.710 -0.195 RESID 3 (N): CB 39.858 39.858 41.832 -1.974 RESID 3 (N): H 9.165 9.165 8.523 0.642 RESID 4 (S): N 118.061 118.061 115.209 2.852 RESID 4 (S): HA 4.368 4.368 4.697 -0.329 RESID 4 (S): C 174.380 174.380 173.320 1.060 RESID 4 (S): CA 58.144 58.144 56.652 1.492 RESID 4 (S): CB 64.959 64.959 65.581 -0.622 RESID 4 (S): H 8.840 8.840 8.370 0.470 RESID 5 (K): N 123.179 123.179 122.192 0.987 RESID 5 (K): HA 3.793 3.793 3.936 -0.143 RESID 5 (K): C 176.787 176.787 177.833 -1.046 RESID 5 (K): CA 57.710 57.710 58.446 -0.736 RESID 5 (K): CB 32.685 32.685 32.531 0.154 RESID 5 (K): H 8.570 8.570 8.726 -0.156 RESID 6 (G): N 113.621 113.621 114.964 -1.343 RESID 6 (G): C 173.787 173.787 174.836 -1.049 RESID 6 (G): CA 44.885 44.885 45.321 -0.436 RESID 6 (G): H 9.218 9.218 8.562 0.656 RESID 7 (T): N 117.669 117.669 118.166 -0.497 RESID 7 (T): HA 4.470 4.470 4.766 -0.296 RESID 7 (T): C 175.386 175.386 172.516 2.870 RESID 7 (T): CA 61.528 61.528 60.042 1.486 RESID 7 (T): CB 70.004 70.004 69.907 0.097 RESID 7 (T): H 7.693 7.693 7.584 0.109 RESID 8 (P): HA 4.846 4.846 5.099 -0.253 RESID 8 (P): CA 63.715 63.715 62.385 1.330 RESID 8 (P): CB 32.544 32.544 32.181 0.363 RESID 9 (C): N 117.953 117.953 119.558 -1.605 RESID 9 (C): HA 4.981 4.981 4.879 0.102 RESID 9 (C): C 172.530 172.530 174.165 -1.635 RESID 9 (C): CA 53.720 53.720 57.179 -3.459 RESID 9 (C): CB 48.546 48.546 31.013 17.533 RESID 9 (C): H 8.053 8.053 8.568 -0.515 RESID 10 (T): N 113.269 113.269 113.474 -0.205 RESID 10 (T): HA 4.229 4.229 4.563 -0.334 RESID 10 (T): C 173.661 173.661 174.088 -0.427 RESID 10 (T): CA 63.650 63.650 62.156 1.494 RESID 10 (T): CB 70.040 70.040 69.504 0.536 RESID 10 (T): H 9.547 9.547 8.581 0.966 RESID 11 (N): N 120.288 120.288 118.537 1.751 RESID 11 (N): HA 4.844 4.844 4.876 -0.032 RESID 11 (N): C 174.703 174.703 175.217 -0.514 RESID 11 (N): CA 52.019 52.019 52.225 -0.206 RESID 11 (N): CB 42.021 42.021 41.499 0.522 RESID 11 (N): H 8.256 8.256 7.657 0.599 RESID 12 (A): N 124.008 124.008 123.343 0.665 RESID 12 (A): HA 3.605 3.605 4.053 -0.448 RESID 12 (A): C 178.484 178.484 178.218 0.266 RESID 12 (A): CA 55.905 55.905 54.473 1.432 RESID 12 (A): CB 18.819 18.819 18.408 0.411 RESID 12 (A): H 8.720 8.720 8.724 -0.004 RESID 13 (D): N 114.276 114.276 115.886 -1.610 RESID 13 (D): HA 4.361 4.361 4.325 0.036 RESID 13 (D): C 177.288 177.288 177.451 -0.163 RESID 13 (D): CA 55.785 55.785 56.398 -0.613 RESID 13 (D): CB 39.745 39.745 39.630 0.115 RESID 13 (D): H 8.271 8.271 8.625 -0.354 RESID 14 (E): N 116.666 116.666 117.896 -1.230 RESID 14 (E): HA 4.214 4.214 4.242 -0.028 RESID 14 (E): C 177.726 177.726 175.739 1.987 RESID 14 (E): CA 57.161 57.161 57.706 -0.545 RESID 14 (E): CB 31.897 31.897 30.042 1.855 RESID 14 (E): H 7.521 7.521 7.678 -0.157 RESID 15 (C): N 117.891 117.891 117.511 0.380 RESID 15 (C): HA 5.115 5.115 4.708 0.407 RESID 15 (C): C 176.361 176.361 176.649 -0.288 RESID 15 (C): CA 53.135 53.135 58.617 -5.481 RESID 15 (C): CB 38.011 38.011 27.272 10.739 RESID 15 (C): H 7.896 7.896 8.147 -0.251 RESID 16 (C): N 127.154 127.154 124.548 2.606 RESID 16 (C): HA 4.512 4.512 4.194 0.318 RESID 16 (C): C 176.428 176.428 176.444 -0.016 RESID 16 (C): CA 56.768 56.768 62.452 -5.684 RESID 16 (C): CB 38.457 38.457 26.697 11.760 RESID 16 (C): H 9.801 9.801 8.925 0.876 RESID 17 (G): N 107.375 107.375 105.629 1.746 RESID 17 (G): C 175.703 175.703 174.505 1.198 RESID 17 (G): CA 45.462 45.462 45.275 0.187 RESID 17 (G): H 9.092 9.092 8.341 0.751 RESID 18 (G): N 104.733 104.733 108.989 -4.256 RESID 18 (G): C 173.192 173.192 173.936 -0.744 RESID 18 (G): CA 45.942 45.942 44.861 1.081 RESID 18 (G): H 7.602 7.602 7.706 -0.104 RESID 19 (K): N 117.332 117.332 118.905 -1.573 RESID 19 (K): HA 4.611 4.611 4.448 0.163 RESID 19 (K): C 174.052 174.052 174.809 -0.757 RESID 19 (K): CA 54.913 54.913 55.263 -0.350 RESID 19 (K): CB 35.238 35.238 33.408 1.830 RESID 19 (K): H 7.561 7.561 8.200 -0.639 RESID 20 (C): N 124.545 124.545 121.679 2.866 RESID 20 (C): HA 4.888 4.888 5.180 -0.292 RESID 20 (C): C 172.653 172.653 173.900 -1.247 RESID 20 (C): CA 55.450 55.450 57.647 -2.197 RESID 20 (C): CB 41.038 41.038 25.961 15.077 RESID 20 (C): H 8.750 8.750 8.307 0.443 RESID 21 (A): N 129.652 129.652 131.008 -1.356 RESID 21 (A): HA 4.571 4.571 4.378 0.193 RESID 21 (A): C 176.192 176.192 174.669 1.523 RESID 21 (A): CA 51.185 51.185 51.436 -0.251 RESID 21 (A): CB 22.948 22.948 21.074 1.874 RESID 21 (A): H 8.425 8.425 8.789 -0.364 RESID 22 (Y): N 119.615 119.615 118.779 0.836 RESID 22 (Y): HA 4.586 4.586 4.856 -0.270 RESID 22 (Y): C 175.973 175.973 175.528 0.445 RESID 22 (Y): CA 59.127 59.127 55.919 3.208 RESID 22 (Y): CB 38.138 38.138 39.262 -1.124 RESID 22 (Y): H 8.260 8.260 7.773 0.487 RESID 23 (N): N 122.652 122.652 122.673 -0.021 RESID 23 (N): HA 4.662 4.662 5.045 -0.383 RESID 23 (N): C 175.296 175.296 174.258 1.038 RESID 23 (N): CA 53.357 53.357 53.222 0.135 RESID 23 (N): CB 38.989 38.989 39.284 -0.295 RESID 23 (N): H 8.761 8.761 8.998 -0.237 RESID 24 (V): N 120.619 120.619 121.012 -0.393 RESID 24 (V): HA 4.076 4.076 4.492 -0.416 RESID 24 (V): C 176.445 176.445 175.803 0.642 RESID 24 (V): CA 62.851 62.851 61.045 1.806 RESID 24 (V): CB 32.307 32.307 34.794 -2.487 RESID 24 (V): H 8.222 8.222 8.137 0.085 RESID 25 (W): N 122.870 122.870 121.879 0.991 RESID 25 (W): HA 4.477 4.477 4.919 -0.442 RESID 25 (W): C 176.192 176.192 175.703 0.489 RESID 25 (W): CA 58.344 58.344 57.615 0.729 RESID 25 (W): CB 28.650 28.650 29.697 -1.047 RESID 25 (W): H 7.974 7.974 7.956 0.018 RESID 26 (N): N 117.371 117.371 118.755 -1.384 RESID 26 (N): HA 4.492 4.492 4.621 -0.129 RESID 26 (N): C 174.308 174.308 174.289 0.019 RESID 26 (N): CA 52.441 52.441 52.762 -0.321 RESID 26 (N): CB 37.444 37.444 38.610 -1.166 RESID 26 (N): H 7.619 7.619 7.272 0.347 RESID 27 (C): N 119.596 119.596 119.762 -0.166 RESID 27 (C): HA 4.592 4.592 4.535 0.057 RESID 27 (C): C 173.563 173.563 173.832 -0.269 RESID 27 (C): CA 56.965 56.965 56.942 0.023 RESID 27 (C): CB 40.911 40.911 26.230 14.681 RESID 27 (C): H 7.747 7.747 7.680 0.067 RESID 28 (I): N 123.891 123.891 123.692 0.199 RESID 28 (I): HA 3.994 3.994 3.986 0.008 RESID 28 (I): C 176.495 176.495 176.590 -0.095 RESID 28 (I): CA 61.032 61.032 61.990 -0.958 RESID 28 (I): CB 39.272 39.272 38.717 0.555 RESID 28 (I): H 8.296 8.296 7.685 0.611 RESID 29 (G): N 113.320 113.320 112.967 0.353 RESID 29 (G): C 174.844 174.844 174.898 -0.054 RESID 29 (G): CA 44.848 44.848 45.849 -1.001 RESID 29 (G): H 8.076 8.076 8.617 -0.541 RESID 30 (G): N 108.103 108.103 110.826 -2.723 RESID 30 (G): C 174.844 174.844 174.404 0.440 RESID 30 (G): CA 46.215 46.215 45.479 0.736 RESID 30 (G): H 8.273 8.273 8.038 0.235 RESID 31 (G): N 109.158 109.158 107.111 2.047 RESID 31 (G): C 174.574 174.574 174.525 0.049 RESID 31 (G): CA 45.668 45.668 44.915 0.753 RESID 31 (G): H 8.457 8.457 8.108 0.349 RESID 32 (C): N 118.532 118.532 118.639 -0.107 RESID 32 (C): HA 4.679 4.679 4.465 0.214 RESID 32 (C): C 174.111 174.111 175.423 -1.312 RESID 32 (C): CA 55.450 55.450 57.117 -1.667 RESID 32 (C): CB 42.316 42.316 28.893 13.423 RESID 32 (C): H 7.708 7.708 7.699 0.009 RESID 33 (S): N 117.584 117.584 117.715 -0.131 RESID 33 (S): HA 4.628 4.628 4.672 -0.044 RESID 33 (S): C 174.102 174.102 173.577 0.525 RESID 33 (S): CA 58.439 58.439 57.999 0.439 RESID 33 (S): CB 64.587 64.587 63.598 0.989 RESID 33 (S): H 8.559 8.559 8.552 0.007 RESID 34 (K): N 123.934 123.934 126.698 -2.764 RESID 34 (K): HA 4.162 4.162 4.446 -0.283 RESID 34 (K): C 177.288 177.288 176.025 1.263 RESID 34 (K): CA 57.327 57.327 56.473 0.854 RESID 34 (K): CB 34.576 34.576 33.179 1.397 RESID 34 (K): H 8.492 8.492 8.757 -0.265 RESID 35 (T): N 111.686 111.686 111.955 -0.269 RESID 35 (T): HA 5.011 5.011 5.182 -0.171 RESID 35 (T): C 175.979 175.979 174.409 1.570 RESID 35 (T): CA 60.111 60.111 59.904 0.207 RESID 35 (T): CB 74.169 74.169 72.079 2.090 RESID 35 (T): H 8.621 8.621 8.038 0.583 RESID 36 (C): N 120.499 120.499 120.443 0.056 RESID 36 (C): HA 5.365 5.365 5.274 0.091 RESID 36 (C): C 177.591 177.591 176.678 0.913 RESID 36 (C): CA 53.590 53.590 59.937 -6.347 RESID 36 (C): CB 36.183 36.183 28.962 7.221 RESID 36 (C): H 8.851 8.851 8.552 0.299 RESID 37 (G): N 112.382 112.382 109.861 2.521 RESID 37 (G): C 171.490 171.490 173.937 -2.447 RESID 37 (G): CA 45.204 45.204 46.325 -1.121 RESID 37 (G): H 8.725 8.725 8.535 0.190 N HA C CA CB H RESID 3 (N): 0.607 0.181 1.829 -0.195 -1.974 0.642 RESID 4 (S): 2.852 -0.329 1.060 1.492 -0.622 0.470 RESID 5 (K): 0.987 -0.143 -1.046 -0.736 0.154 -0.156 RESID 6 (G): -1.343 ----- -1.049 -0.436 ----- 0.656 RESID 7 (T): -0.497 -0.296 2.870 1.486 0.097 0.109 RESID 8 (P): ----- -0.253 ----- 1.330 0.363 ----- RESID 9 (C): -1.605 0.102 -1.635 -3.459 17.533 -0.515 RESID 10 (T): -0.205 -0.334 -0.427 1.494 0.536 0.966 RESID 11 (N): 1.751 -0.032 -0.514 -0.206 0.522 0.599 RESID 12 (A): 0.665 -0.448 0.266 1.432 0.411 -0.004 RESID 13 (D): -1.610 0.036 -0.163 -0.613 0.115 -0.354 RESID 14 (E): -1.230 -0.028 1.987 -0.545 1.855 -0.157 RESID 15 (C): 0.380 0.407 -0.288 -5.481 10.739 -0.251 RESID 16 (C): 2.606 0.318 -0.016 -5.684 11.760 0.876 RESID 17 (G): 1.746 ----- 1.198 0.187 ----- 0.751 RESID 18 (G): -4.256 ----- -0.744 1.081 ----- -0.104 RESID 19 (K): -1.573 0.163 -0.757 -0.350 1.830 -0.639 RESID 20 (C): 2.866 -0.292 -1.247 -2.197 15.077 0.443 RESID 21 (A): -1.356 0.193 1.523 -0.251 1.874 -0.364 RESID 22 (Y): 0.836 -0.270 0.445 3.208 -1.124 0.487 RESID 23 (N): -0.021 -0.383 1.038 0.135 -0.295 -0.237 RESID 24 (V): -0.393 -0.416 0.642 1.806 -2.487 0.085 RESID 25 (W): 0.991 -0.442 0.489 0.729 -1.047 0.018 RESID 26 (N): -1.384 -0.129 0.019 -0.321 -1.166 0.347 RESID 27 (C): -0.166 0.057 -0.269 0.023 14.681 0.067 RESID 28 (I): 0.199 0.008 -0.095 -0.958 0.555 0.611 RESID 29 (G): 0.353 ----- -0.054 -1.001 ----- -0.541 RESID 30 (G): -2.723 ----- 0.440 0.736 ----- 0.235 RESID 31 (G): 2.047 ----- 0.049 0.753 ----- 0.349 RESID 32 (C): -0.107 0.214 -1.312 -1.667 13.423 0.009 RESID 33 (S): -0.131 -0.044 0.525 0.439 0.989 0.007 RESID 34 (K): -2.764 -0.283 1.263 0.854 1.397 -0.265 RESID 35 (T): -0.269 -0.171 1.570 0.207 2.090 0.583 RESID 36 (C): 0.056 0.091 0.913 -6.347 7.221 0.299 RESID 37 (G): 2.521 ----- -2.447 -1.121 ----- 0.190 DATA CS_STAT_INFO N RMS: 1.645 ppm Count: 34 Average Difference: 0.005 +/- 1.670 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 43 Average Difference: 0.031 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 35 Average Difference: -0.183 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 2.180 ppm Count: 36 Average Difference: 0.505 +/- 2.151 ppm DATA CS_STAT_INFO CB RMS: 7.022 ppm Count: 29 Average Difference: -3.696 +/- 6.076 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 34 Average Difference: -0.153 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.904 -0.190 RESID 2 (C): C 173.194 173.194 173.325 -0.131 RESID 2 (C): CA 54.527 54.527 57.225 -2.698 RESID 2 (C): CB 42.266 42.266 30.972 11.294 RESID 3 (N): N 118.989 118.989 118.207 0.782 RESID 3 (N): HA 5.231 5.231 5.025 0.206 RESID 3 (N): C 175.422 175.422 174.010 1.412 RESID 3 (N): CA 52.515 52.515 52.623 -0.108 RESID 3 (N): CB 39.858 39.858 42.131 -2.273 RESID 3 (N): H 9.165 9.165 8.441 0.724 RESID 4 (S): N 118.061 118.061 115.577 2.484 RESID 4 (S): HA 4.368 4.368 4.668 -0.300 RESID 4 (S): C 174.380 174.380 173.299 1.081 RESID 4 (S): CA 58.144 58.144 56.785 1.359 RESID 4 (S): CB 64.959 64.959 65.609 -0.650 RESID 4 (S): H 8.840 8.840 8.494 0.346 RESID 5 (K): N 123.179 123.179 122.591 0.588 RESID 5 (K): HA 3.793 3.793 3.916 -0.123 RESID 5 (K): C 176.787 176.787 177.617 -0.830 RESID 5 (K): CA 57.710 57.710 58.489 -0.779 RESID 5 (K): CB 32.685 32.685 32.291 0.394 RESID 5 (K): H 8.570 8.570 8.700 -0.130 RESID 6 (G): N 113.621 113.621 114.760 -1.139 RESID 6 (G): C 173.787 173.787 174.670 -0.883 RESID 6 (G): CA 44.885 44.885 45.245 -0.360 RESID 6 (G): H 9.218 9.218 8.557 0.661 RESID 7 (T): N 117.669 117.669 118.513 -0.844 RESID 7 (T): HA 4.470 4.470 4.687 -0.217 RESID 7 (T): C 175.386 175.386 172.382 3.004 RESID 7 (T): CA 61.528 61.528 59.483 2.045 RESID 7 (T): CB 70.004 70.004 69.870 0.134 RESID 7 (T): H 7.693 7.693 7.533 0.160 RESID 8 (P): HA 4.846 4.846 5.047 -0.201 RESID 8 (P): CA 63.715 63.715 62.459 1.256 RESID 8 (P): CB 32.544 32.544 32.342 0.202 RESID 9 (C): N 117.953 117.953 118.521 -0.568 RESID 9 (C): HA 4.981 4.981 4.821 0.160 RESID 9 (C): C 172.530 172.530 173.469 -0.939 RESID 9 (C): CA 53.720 53.720 57.682 -3.962 RESID 9 (C): CB 48.546 48.546 29.154 19.392 RESID 9 (C): H 8.053 8.053 8.830 -0.777 RESID 10 (T): N 113.269 113.269 114.076 -0.807 RESID 10 (T): HA 4.229 4.229 4.449 -0.220 RESID 10 (T): C 173.661 173.661 173.707 -0.046 RESID 10 (T): CA 63.650 63.650 62.258 1.393 RESID 10 (T): CB 70.040 70.040 69.381 0.659 RESID 10 (T): H 9.547 9.547 8.336 1.211 RESID 11 (N): N 120.288 120.288 117.668 2.620 RESID 11 (N): HA 4.844 4.844 4.969 -0.125 RESID 11 (N): C 174.703 174.703 175.006 -0.303 RESID 11 (N): CA 52.019 52.019 52.645 -0.626 RESID 11 (N): CB 42.021 42.021 41.438 0.584 RESID 11 (N): H 8.256 8.256 7.580 0.676 RESID 12 (A): N 124.008 124.008 123.044 0.964 RESID 12 (A): HA 3.605 3.605 4.071 -0.466 RESID 12 (A): C 178.484 178.484 178.875 -0.391 RESID 12 (A): CA 55.905 55.905 54.319 1.587 RESID 12 (A): CB 18.819 18.819 18.357 0.462 RESID 12 (A): H 8.720 8.720 8.711 0.009 RESID 13 (D): N 114.276 114.276 116.381 -2.105 RESID 13 (D): HA 4.361 4.361 4.385 -0.024 RESID 13 (D): C 177.288 177.288 176.939 0.349 RESID 13 (D): CA 55.785 55.785 56.654 -0.869 RESID 13 (D): CB 39.745 39.745 40.553 -0.808 RESID 13 (D): H 8.271 8.271 8.609 -0.338 RESID 14 (E): N 116.666 116.666 116.940 -0.274 RESID 14 (E): HA 4.214 4.214 4.361 -0.147 RESID 14 (E): C 177.726 177.726 175.659 2.067 RESID 14 (E): CA 57.161 57.161 56.320 0.841 RESID 14 (E): CB 31.897 31.897 29.717 2.180 RESID 14 (E): H 7.521 7.521 7.604 -0.083 RESID 15 (C): N 117.891 117.891 118.085 -0.194 RESID 15 (C): HA 5.115 5.115 4.939 0.176 RESID 15 (C): C 176.361 176.361 176.778 -0.417 RESID 15 (C): CA 53.135 53.135 58.641 -5.506 RESID 15 (C): CB 38.011 38.011 27.552 10.459 RESID 15 (C): H 7.896 7.896 8.280 -0.384 RESID 16 (C): N 127.154 127.154 124.043 3.111 RESID 16 (C): HA 4.512 4.512 4.213 0.299 RESID 16 (C): C 176.428 176.428 176.544 -0.116 RESID 16 (C): CA 56.768 56.768 61.970 -5.202 RESID 16 (C): CB 38.457 38.457 26.333 12.124 RESID 16 (C): H 9.801 9.801 9.249 0.552 RESID 17 (G): N 107.375 107.375 105.314 2.061 RESID 17 (G): C 175.703 175.703 174.092 1.611 RESID 17 (G): CA 45.462 45.462 44.786 0.676 RESID 17 (G): H 9.092 9.092 8.109 0.983 RESID 18 (G): N 104.733 104.733 108.425 -3.692 RESID 18 (G): C 173.192 173.192 174.320 -1.128 RESID 18 (G): CA 45.942 45.942 45.215 0.727 RESID 18 (G): H 7.602 7.602 7.794 -0.192 RESID 19 (K): N 117.332 117.332 118.061 -0.729 RESID 19 (K): HA 4.611 4.611 4.482 0.129 RESID 19 (K): C 174.052 174.052 174.954 -0.902 RESID 19 (K): CA 54.913 54.913 55.296 -0.383 RESID 19 (K): CB 35.238 35.238 33.641 1.597 RESID 19 (K): H 7.561 7.561 8.174 -0.613 RESID 20 (C): N 124.545 124.545 121.385 3.160 RESID 20 (C): HA 4.888 4.888 5.081 -0.193 RESID 20 (C): C 172.653 172.653 173.707 -1.054 RESID 20 (C): CA 55.450 55.450 57.552 -2.102 RESID 20 (C): CB 41.038 41.038 26.247 14.791 RESID 20 (C): H 8.750 8.750 8.354 0.396 RESID 21 (A): N 129.652 129.652 130.313 -0.661 RESID 21 (A): HA 4.571 4.571 4.388 0.183 RESID 21 (A): C 176.192 176.192 174.915 1.277 RESID 21 (A): CA 51.185 51.185 51.820 -0.635 RESID 21 (A): CB 22.948 22.948 21.019 1.929 RESID 21 (A): H 8.425 8.425 8.720 -0.295 RESID 22 (Y): N 119.615 119.615 120.380 -0.765 RESID 22 (Y): HA 4.586 4.586 4.839 -0.253 RESID 22 (Y): C 175.973 175.973 175.241 0.732 RESID 22 (Y): CA 59.127 59.127 55.696 3.431 RESID 22 (Y): CB 38.138 38.138 39.038 -0.901 RESID 22 (Y): H 8.260 8.260 7.839 0.421 RESID 23 (N): N 122.652 122.652 122.124 0.528 RESID 23 (N): HA 4.662 4.662 5.059 -0.397 RESID 23 (N): C 175.296 175.296 174.105 1.191 RESID 23 (N): CA 53.357 53.357 53.170 0.187 RESID 23 (N): CB 38.989 38.989 39.043 -0.054 RESID 23 (N): H 8.761 8.761 8.928 -0.167 RESID 24 (V): N 120.619 120.619 121.587 -0.968 RESID 24 (V): HA 4.076 4.076 4.433 -0.357 RESID 24 (V): C 176.445 176.445 175.861 0.584 RESID 24 (V): CA 62.851 62.851 61.032 1.819 RESID 24 (V): CB 32.307 32.307 34.310 -2.003 RESID 24 (V): H 8.222 8.222 8.443 -0.221 RESID 25 (W): N 122.870 122.870 123.594 -0.724 RESID 25 (W): HA 4.477 4.477 4.832 -0.355 RESID 25 (W): C 176.192 176.192 175.650 0.542 RESID 25 (W): CA 58.344 58.344 58.294 0.050 RESID 25 (W): CB 28.650 28.650 29.521 -0.871 RESID 25 (W): H 7.974 7.974 8.191 -0.217 RESID 26 (N): N 117.371 117.371 118.271 -0.900 RESID 26 (N): HA 4.492 4.492 4.591 -0.099 RESID 26 (N): C 174.308 174.308 174.539 -0.231 RESID 26 (N): CA 52.441 52.441 52.994 -0.553 RESID 26 (N): CB 37.444 37.444 38.735 -1.291 RESID 26 (N): H 7.619 7.619 7.263 0.356 RESID 27 (C): N 119.596 119.596 119.941 -0.345 RESID 27 (C): HA 4.592 4.592 4.573 0.019 RESID 27 (C): C 173.563 173.563 175.029 -1.466 RESID 27 (C): CA 56.965 56.965 56.935 0.030 RESID 27 (C): CB 40.911 40.911 25.099 15.812 RESID 27 (C): H 7.747 7.747 7.848 -0.101 RESID 28 (I): N 123.891 123.891 121.942 1.949 RESID 28 (I): HA 3.994 3.994 4.140 -0.146 RESID 28 (I): C 176.495 176.495 176.775 -0.280 RESID 28 (I): CA 61.032 61.032 62.705 -1.673 RESID 28 (I): CB 39.272 39.272 38.653 0.619 RESID 28 (I): H 8.296 8.296 7.647 0.649 RESID 29 (G): N 113.320 113.320 107.117 6.203 RESID 29 (G): C 174.844 174.844 174.497 0.347 RESID 29 (G): CA 44.848 44.848 44.822 0.026 RESID 29 (G): H 8.076 8.076 7.723 0.353 RESID 30 (G): N 108.103 108.103 110.866 -2.763 RESID 30 (G): C 174.844 174.844 175.198 -0.354 RESID 30 (G): CA 46.215 46.215 45.488 0.727 RESID 30 (G): H 8.273 8.273 8.141 0.132 RESID 31 (G): N 109.158 109.158 107.855 1.303 RESID 31 (G): C 174.574 174.574 174.958 -0.384 RESID 31 (G): CA 45.668 45.668 45.102 0.566 RESID 31 (G): H 8.457 8.457 8.265 0.192 RESID 32 (C): N 118.532 118.532 117.313 1.219 RESID 32 (C): HA 4.679 4.679 4.223 0.456 RESID 32 (C): C 174.111 174.111 175.374 -1.263 RESID 32 (C): CA 55.450 55.450 57.833 -2.383 RESID 32 (C): CB 42.316 42.316 28.142 14.174 RESID 32 (C): H 7.708 7.708 7.655 0.053 RESID 33 (S): N 117.584 117.584 117.006 0.578 RESID 33 (S): HA 4.628 4.628 4.623 0.005 RESID 33 (S): C 174.102 174.102 173.717 0.385 RESID 33 (S): CA 58.439 58.439 57.534 0.905 RESID 33 (S): CB 64.587 64.587 63.834 0.753 RESID 33 (S): H 8.559 8.559 8.359 0.200 RESID 34 (K): N 123.934 123.934 127.410 -3.476 RESID 34 (K): HA 4.162 4.162 4.434 -0.272 RESID 34 (K): C 177.288 177.288 176.164 1.124 RESID 34 (K): CA 57.327 57.327 56.508 0.819 RESID 34 (K): CB 34.576 34.576 33.300 1.276 RESID 34 (K): H 8.492 8.492 8.869 -0.377 RESID 35 (T): N 111.686 111.686 112.281 -0.595 RESID 35 (T): HA 5.011 5.011 5.106 -0.095 RESID 35 (T): C 175.979 175.979 174.497 1.482 RESID 35 (T): CA 60.111 60.111 60.032 0.079 RESID 35 (T): CB 74.169 74.169 71.987 2.182 RESID 35 (T): H 8.621 8.621 8.035 0.586 RESID 36 (C): N 120.499 120.499 120.727 -0.228 RESID 36 (C): HA 5.365 5.365 5.181 0.184 RESID 36 (C): C 177.591 177.591 176.695 0.896 RESID 36 (C): CA 53.590 53.590 60.078 -6.487 RESID 36 (C): CB 36.183 36.183 28.688 7.495 RESID 36 (C): H 8.851 8.851 8.581 0.270 RESID 37 (G): N 112.382 112.382 110.027 2.355 RESID 37 (G): C 171.490 171.490 172.660 -1.170 RESID 37 (G): CA 45.204 45.204 45.243 -0.039 RESID 37 (G): H 8.725 8.725 8.511 0.214 N HA C CA CB H RESID 3 (N): 0.782 0.206 1.412 -0.108 -2.273 0.724 RESID 4 (S): 2.484 -0.300 1.081 1.359 -0.650 0.346 RESID 5 (K): 0.588 -0.123 -0.830 -0.779 0.394 -0.130 RESID 6 (G): -1.139 ----- -0.883 -0.360 ----- 0.661 RESID 7 (T): -0.844 -0.217 3.004 2.045 0.134 0.160 RESID 8 (P): ----- -0.201 ----- 1.256 0.202 ----- RESID 9 (C): -0.568 0.160 -0.939 -3.962 19.392 -0.777 RESID 10 (T): -0.807 -0.220 -0.046 1.393 0.659 1.211 RESID 11 (N): 2.620 -0.125 -0.303 -0.626 0.584 0.676 RESID 12 (A): 0.964 -0.466 -0.391 1.587 0.462 0.009 RESID 13 (D): -2.105 -0.024 0.349 -0.869 -0.808 -0.338 RESID 14 (E): -0.274 -0.147 2.067 0.841 2.180 -0.083 RESID 15 (C): -0.194 0.176 -0.417 -5.506 10.459 -0.384 RESID 16 (C): 3.111 0.299 -0.116 -5.202 12.124 0.552 RESID 17 (G): 2.061 ----- 1.611 0.676 ----- 0.983 RESID 18 (G): -3.692 ----- -1.128 0.727 ----- -0.192 RESID 19 (K): -0.729 0.129 -0.902 -0.383 1.597 -0.613 RESID 20 (C): 3.160 -0.193 -1.054 -2.102 14.791 0.396 RESID 21 (A): -0.661 0.183 1.277 -0.635 1.929 -0.295 RESID 22 (Y): -0.765 -0.253 0.732 3.431 -0.901 0.421 RESID 23 (N): 0.528 -0.397 1.191 0.187 -0.054 -0.167 RESID 24 (V): -0.968 -0.357 0.584 1.819 -2.003 -0.221 RESID 25 (W): -0.724 -0.355 0.542 0.050 -0.871 -0.217 RESID 26 (N): -0.900 -0.099 -0.231 -0.553 -1.291 0.356 RESID 27 (C): -0.345 0.019 -1.466 0.030 15.812 -0.101 RESID 28 (I): 1.949 -0.146 -0.280 -1.673 0.619 0.649 RESID 29 (G): 6.203 ----- 0.347 0.026 ----- 0.353 RESID 30 (G): -2.763 ----- -0.354 0.727 ----- 0.132 RESID 31 (G): 1.303 ----- -0.384 0.566 ----- 0.192 RESID 32 (C): 1.219 0.456 -1.263 -2.383 14.174 0.053 RESID 33 (S): 0.578 0.005 0.385 0.905 0.753 0.200 RESID 34 (K): -3.476 -0.272 1.124 0.819 1.276 -0.377 RESID 35 (T): -0.595 -0.095 1.482 0.079 2.182 0.586 RESID 36 (C): -0.228 0.184 0.896 -6.487 7.495 0.270 RESID 37 (G): 2.355 ----- -1.170 -0.039 ----- 0.214 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 34 Average Difference: -0.239 +/- 2.013 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 43 Average Difference: 0.034 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 35 Average Difference: -0.166 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 2.169 ppm Count: 36 Average Difference: 0.440 +/- 2.154 ppm DATA CS_STAT_INFO CB RMS: 7.237 ppm Count: 29 Average Difference: -3.781 +/- 6.280 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 34 Average Difference: -0.154 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.624 0.090 RESID 2 (C): C 173.194 173.194 172.819 0.375 RESID 2 (C): CA 54.527 54.527 58.636 -4.109 RESID 2 (C): CB 42.266 42.266 29.352 12.914 RESID 3 (N): N 118.989 118.989 118.563 0.426 RESID 3 (N): HA 5.231 5.231 5.093 0.138 RESID 3 (N): C 175.422 175.422 173.713 1.709 RESID 3 (N): CA 52.515 52.515 52.574 -0.059 RESID 3 (N): CB 39.858 39.858 42.204 -2.346 RESID 3 (N): H 9.165 9.165 8.544 0.621 RESID 4 (S): N 118.061 118.061 114.369 3.692 RESID 4 (S): HA 4.368 4.368 4.768 -0.400 RESID 4 (S): C 174.380 174.380 174.272 0.108 RESID 4 (S): CA 58.144 58.144 56.681 1.463 RESID 4 (S): CB 64.959 64.959 65.797 -0.839 RESID 4 (S): H 8.840 8.840 8.405 0.435 RESID 5 (K): N 123.179 123.179 122.850 0.329 RESID 5 (K): HA 3.793 3.793 3.829 -0.036 RESID 5 (K): C 176.787 176.787 177.580 -0.793 RESID 5 (K): CA 57.710 57.710 58.071 -0.361 RESID 5 (K): CB 32.685 32.685 32.410 0.275 RESID 5 (K): H 8.570 8.570 8.866 -0.296 RESID 6 (G): N 113.621 113.621 115.326 -1.705 RESID 6 (G): C 173.787 173.787 174.758 -0.971 RESID 6 (G): CA 44.885 44.885 45.249 -0.364 RESID 6 (G): H 9.218 9.218 8.590 0.628 RESID 7 (T): N 117.669 117.669 118.448 -0.779 RESID 7 (T): HA 4.470 4.470 4.774 -0.304 RESID 7 (T): C 175.386 175.386 172.493 2.893 RESID 7 (T): CA 61.528 61.528 60.070 1.458 RESID 7 (T): CB 70.004 70.004 69.869 0.135 RESID 7 (T): H 7.693 7.693 7.587 0.106 RESID 8 (P): HA 4.846 4.846 5.081 -0.235 RESID 8 (P): CA 63.715 63.715 62.382 1.333 RESID 8 (P): CB 32.544 32.544 32.206 0.338 RESID 9 (C): N 117.953 117.953 118.613 -0.660 RESID 9 (C): HA 4.981 4.981 4.815 0.166 RESID 9 (C): C 172.530 172.530 173.737 -1.207 RESID 9 (C): CA 53.720 53.720 57.224 -3.504 RESID 9 (C): CB 48.546 48.546 30.921 17.625 RESID 9 (C): H 8.053 8.053 8.526 -0.473 RESID 10 (T): N 113.269 113.269 113.629 -0.360 RESID 10 (T): HA 4.229 4.229 4.499 -0.270 RESID 10 (T): C 173.661 173.661 173.623 0.038 RESID 10 (T): CA 63.650 63.650 62.537 1.113 RESID 10 (T): CB 70.040 70.040 69.568 0.472 RESID 10 (T): H 9.547 9.547 8.348 1.199 RESID 11 (N): N 120.288 120.288 118.259 2.029 RESID 11 (N): HA 4.844 4.844 4.873 -0.029 RESID 11 (N): C 174.703 174.703 175.129 -0.426 RESID 11 (N): CA 52.019 52.019 52.444 -0.425 RESID 11 (N): CB 42.021 42.021 41.479 0.542 RESID 11 (N): H 8.256 8.256 7.569 0.687 RESID 12 (A): N 124.008 124.008 122.997 1.011 RESID 12 (A): HA 3.605 3.605 4.047 -0.442 RESID 12 (A): C 178.484 178.484 178.963 -0.479 RESID 12 (A): CA 55.905 55.905 54.353 1.552 RESID 12 (A): CB 18.819 18.819 18.370 0.449 RESID 12 (A): H 8.720 8.720 8.674 0.046 RESID 13 (D): N 114.276 114.276 117.340 -3.064 RESID 13 (D): HA 4.361 4.361 4.365 -0.004 RESID 13 (D): C 177.288 177.288 177.461 -0.173 RESID 13 (D): CA 55.785 55.785 56.475 -0.690 RESID 13 (D): CB 39.745 39.745 40.380 -0.635 RESID 13 (D): H 8.271 8.271 8.606 -0.335 RESID 14 (E): N 116.666 116.666 117.038 -0.372 RESID 14 (E): HA 4.214 4.214 4.207 0.007 RESID 14 (E): C 177.726 177.726 175.836 1.890 RESID 14 (E): CA 57.161 57.161 57.849 -0.688 RESID 14 (E): CB 31.897 31.897 29.994 1.903 RESID 14 (E): H 7.521 7.521 7.674 -0.153 RESID 15 (C): N 117.891 117.891 117.524 0.367 RESID 15 (C): HA 5.115 5.115 4.702 0.413 RESID 15 (C): C 176.361 176.361 176.662 -0.301 RESID 15 (C): CA 53.135 53.135 58.658 -5.523 RESID 15 (C): CB 38.011 38.011 27.162 10.849 RESID 15 (C): H 7.896 7.896 8.121 -0.225 RESID 16 (C): N 127.154 127.154 124.694 2.460 RESID 16 (C): HA 4.512 4.512 4.194 0.318 RESID 16 (C): C 176.428 176.428 176.410 0.018 RESID 16 (C): CA 56.768 56.768 62.401 -5.633 RESID 16 (C): CB 38.457 38.457 26.698 11.759 RESID 16 (C): H 9.801 9.801 8.923 0.878 RESID 17 (G): N 107.375 107.375 105.257 2.118 RESID 17 (G): C 175.703 175.703 174.333 1.370 RESID 17 (G): CA 45.462 45.462 44.928 0.534 RESID 17 (G): H 9.092 9.092 8.523 0.569 RESID 18 (G): N 104.733 104.733 108.264 -3.531 RESID 18 (G): C 173.192 173.192 174.166 -0.974 RESID 18 (G): CA 45.942 45.942 45.076 0.866 RESID 18 (G): H 7.602 7.602 7.756 -0.154 RESID 19 (K): N 117.332 117.332 118.022 -0.690 RESID 19 (K): HA 4.611 4.611 4.465 0.146 RESID 19 (K): C 174.052 174.052 174.943 -0.891 RESID 19 (K): CA 54.913 54.913 55.346 -0.433 RESID 19 (K): CB 35.238 35.238 33.583 1.655 RESID 19 (K): H 7.561 7.561 8.081 -0.520 RESID 20 (C): N 124.545 124.545 121.203 3.342 RESID 20 (C): HA 4.888 4.888 5.187 -0.299 RESID 20 (C): C 172.653 172.653 173.919 -1.266 RESID 20 (C): CA 55.450 55.450 57.547 -2.097 RESID 20 (C): CB 41.038 41.038 26.076 14.962 RESID 20 (C): H 8.750 8.750 8.332 0.418 RESID 21 (A): N 129.652 129.652 131.105 -1.453 RESID 21 (A): HA 4.571 4.571 4.367 0.204 RESID 21 (A): C 176.192 176.192 174.912 1.280 RESID 21 (A): CA 51.185 51.185 51.415 -0.230 RESID 21 (A): CB 22.948 22.948 21.125 1.823 RESID 21 (A): H 8.425 8.425 8.813 -0.388 RESID 22 (Y): N 119.615 119.615 119.514 0.101 RESID 22 (Y): HA 4.586 4.586 4.804 -0.218 RESID 22 (Y): C 175.973 175.973 175.568 0.405 RESID 22 (Y): CA 59.127 59.127 55.924 3.203 RESID 22 (Y): CB 38.138 38.138 39.203 -1.065 RESID 22 (Y): H 8.260 8.260 7.796 0.464 RESID 23 (N): N 122.652 122.652 121.534 1.118 RESID 23 (N): HA 4.662 4.662 5.049 -0.387 RESID 23 (N): C 175.296 175.296 173.903 1.393 RESID 23 (N): CA 53.357 53.357 53.326 0.031 RESID 23 (N): CB 38.989 38.989 38.989 -0.000 RESID 23 (N): H 8.761 8.761 9.008 -0.247 RESID 24 (V): N 120.619 120.619 121.292 -0.673 RESID 24 (V): HA 4.076 4.076 4.554 -0.478 RESID 24 (V): C 176.445 176.445 175.786 0.659 RESID 24 (V): CA 62.851 62.851 60.804 2.047 RESID 24 (V): CB 32.307 32.307 34.032 -1.725 RESID 24 (V): H 8.222 8.222 8.235 -0.013 RESID 25 (W): N 122.870 122.870 121.263 1.607 RESID 25 (W): HA 4.477 4.477 4.976 -0.499 RESID 25 (W): C 176.192 176.192 175.950 0.242 RESID 25 (W): CA 58.344 58.344 57.388 0.956 RESID 25 (W): CB 28.650 28.650 30.317 -1.667 RESID 25 (W): H 7.974 7.974 7.856 0.118 RESID 26 (N): N 117.371 117.371 117.931 -0.560 RESID 26 (N): HA 4.492 4.492 4.606 -0.114 RESID 26 (N): C 174.308 174.308 173.859 0.449 RESID 26 (N): CA 52.441 52.441 52.761 -0.320 RESID 26 (N): CB 37.444 37.444 38.734 -1.290 RESID 26 (N): H 7.619 7.619 7.258 0.361 RESID 27 (C): N 119.596 119.596 119.534 0.062 RESID 27 (C): HA 4.592 4.592 4.550 0.042 RESID 27 (C): C 173.563 173.563 175.281 -1.718 RESID 27 (C): CA 56.965 56.965 57.058 -0.093 RESID 27 (C): CB 40.911 40.911 25.740 15.171 RESID 27 (C): H 7.747 7.747 7.830 -0.083 RESID 28 (I): N 123.891 123.891 123.191 0.700 RESID 28 (I): HA 3.994 3.994 4.005 -0.011 RESID 28 (I): C 176.495 176.495 177.011 -0.516 RESID 28 (I): CA 61.032 61.032 61.715 -0.683 RESID 28 (I): CB 39.272 39.272 37.380 1.891 RESID 28 (I): H 8.296 8.296 8.004 0.292 RESID 29 (G): N 113.320 113.320 105.908 7.412 RESID 29 (G): C 174.844 174.844 174.070 0.774 RESID 29 (G): CA 44.848 44.848 44.787 0.061 RESID 29 (G): H 8.076 8.076 7.721 0.355 RESID 30 (G): N 108.103 108.103 107.540 0.563 RESID 30 (G): C 174.844 174.844 174.824 0.020 RESID 30 (G): CA 46.215 46.215 45.266 0.949 RESID 30 (G): H 8.273 8.273 8.284 -0.011 RESID 31 (G): N 109.158 109.158 108.462 0.696 RESID 31 (G): C 174.574 174.574 174.585 -0.011 RESID 31 (G): CA 45.668 45.668 44.522 1.146 RESID 31 (G): H 8.457 8.457 8.017 0.440 RESID 32 (C): N 118.532 118.532 118.271 0.261 RESID 32 (C): HA 4.679 4.679 4.203 0.476 RESID 32 (C): C 174.111 174.111 175.511 -1.400 RESID 32 (C): CA 55.450 55.450 57.943 -2.493 RESID 32 (C): CB 42.316 42.316 27.782 14.534 RESID 32 (C): H 7.708 7.708 7.893 -0.185 RESID 33 (S): N 117.584 117.584 117.490 0.094 RESID 33 (S): HA 4.628 4.628 4.657 -0.029 RESID 33 (S): C 174.102 174.102 173.525 0.577 RESID 33 (S): CA 58.439 58.439 57.899 0.540 RESID 33 (S): CB 64.587 64.587 64.042 0.545 RESID 33 (S): H 8.559 8.559 8.516 0.043 RESID 34 (K): N 123.934 123.934 126.358 -2.424 RESID 34 (K): HA 4.162 4.162 4.472 -0.310 RESID 34 (K): C 177.288 177.288 176.244 1.044 RESID 34 (K): CA 57.327 57.327 56.467 0.860 RESID 34 (K): CB 34.576 34.576 33.030 1.546 RESID 34 (K): H 8.492 8.492 8.857 -0.365 RESID 35 (T): N 111.686 111.686 111.609 0.077 RESID 35 (T): HA 5.011 5.011 5.102 -0.091 RESID 35 (T): C 175.979 175.979 174.127 1.852 RESID 35 (T): CA 60.111 60.111 60.106 0.005 RESID 35 (T): CB 74.169 74.169 71.917 2.252 RESID 35 (T): H 8.621 8.621 7.867 0.754 RESID 36 (C): N 120.499 120.499 119.988 0.511 RESID 36 (C): HA 5.365 5.365 5.187 0.178 RESID 36 (C): C 177.591 177.591 176.644 0.947 RESID 36 (C): CA 53.590 53.590 60.105 -6.515 RESID 36 (C): CB 36.183 36.183 28.977 7.206 RESID 36 (C): H 8.851 8.851 8.601 0.250 RESID 37 (G): N 112.382 112.382 109.896 2.486 RESID 37 (G): C 171.490 171.490 172.873 -1.383 RESID 37 (G): CA 45.204 45.204 45.582 -0.378 RESID 37 (G): H 8.725 8.725 8.612 0.113 N HA C CA CB H RESID 3 (N): 0.426 0.138 1.709 -0.059 -2.346 0.621 RESID 4 (S): 3.692 -0.400 0.108 1.463 -0.839 0.435 RESID 5 (K): 0.329 -0.036 -0.793 -0.361 0.275 -0.296 RESID 6 (G): -1.705 ----- -0.971 -0.364 ----- 0.628 RESID 7 (T): -0.779 -0.304 2.893 1.458 0.135 0.106 RESID 8 (P): ----- -0.235 ----- 1.333 0.338 ----- RESID 9 (C): -0.660 0.166 -1.207 -3.504 17.625 -0.473 RESID 10 (T): -0.360 -0.270 0.038 1.113 0.472 1.199 RESID 11 (N): 2.029 -0.029 -0.426 -0.425 0.542 0.687 RESID 12 (A): 1.011 -0.442 -0.479 1.552 0.449 0.046 RESID 13 (D): -3.064 -0.004 -0.173 -0.690 -0.635 -0.335 RESID 14 (E): -0.372 0.007 1.890 -0.688 1.903 -0.153 RESID 15 (C): 0.367 0.413 -0.301 -5.523 10.849 -0.225 RESID 16 (C): 2.460 0.318 0.018 -5.633 11.759 0.878 RESID 17 (G): 2.118 ----- 1.370 0.534 ----- 0.569 RESID 18 (G): -3.531 ----- -0.974 0.866 ----- -0.154 RESID 19 (K): -0.690 0.146 -0.891 -0.433 1.655 -0.520 RESID 20 (C): 3.342 -0.299 -1.266 -2.097 14.962 0.418 RESID 21 (A): -1.453 0.204 1.280 -0.230 1.823 -0.388 RESID 22 (Y): 0.101 -0.218 0.405 3.203 -1.065 0.464 RESID 23 (N): 1.118 -0.387 1.393 0.031 -0.000 -0.247 RESID 24 (V): -0.673 -0.478 0.659 2.047 -1.725 -0.013 RESID 25 (W): 1.607 -0.499 0.242 0.956 -1.667 0.118 RESID 26 (N): -0.560 -0.114 0.449 -0.320 -1.290 0.361 RESID 27 (C): 0.062 0.042 -1.718 -0.093 15.171 -0.083 RESID 28 (I): 0.700 -0.011 -0.516 -0.683 1.891 0.292 RESID 29 (G): 7.412 ----- 0.774 0.061 ----- 0.355 RESID 30 (G): 0.563 ----- 0.020 0.949 ----- -0.011 RESID 31 (G): 0.696 ----- -0.011 1.146 ----- 0.440 RESID 32 (C): 0.261 0.476 -1.400 -2.493 14.534 -0.185 RESID 33 (S): 0.094 -0.029 0.577 0.540 0.545 0.043 RESID 34 (K): -2.424 -0.310 1.044 0.860 1.546 -0.365 RESID 35 (T): 0.077 -0.091 1.852 0.005 2.252 0.754 RESID 36 (C): 0.511 0.178 0.947 -6.515 7.206 0.250 RESID 37 (G): 2.486 ----- -1.383 -0.378 ----- 0.113 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 34 Average Difference: -0.447 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 43 Average Difference: 0.032 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 35 Average Difference: -0.158 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 2.212 ppm Count: 36 Average Difference: 0.458 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 7.162 ppm Count: 29 Average Difference: -3.768 +/- 6.199 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 34 Average Difference: -0.157 +/- 0.423 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.789 -0.075 RESID 2 (C): C 173.194 173.194 172.896 0.298 RESID 2 (C): CA 54.527 54.527 58.187 -3.660 RESID 2 (C): CB 42.266 42.266 30.034 12.232 RESID 3 (N): N 118.989 118.989 117.968 1.021 RESID 3 (N): HA 5.231 5.231 5.042 0.189 RESID 3 (N): C 175.422 175.422 173.761 1.661 RESID 3 (N): CA 52.515 52.515 52.627 -0.112 RESID 3 (N): CB 39.858 39.858 42.086 -2.228 RESID 3 (N): H 9.165 9.165 8.520 0.645 RESID 4 (S): N 118.061 118.061 114.687 3.374 RESID 4 (S): HA 4.368 4.368 4.739 -0.371 RESID 4 (S): C 174.380 174.380 174.066 0.314 RESID 4 (S): CA 58.144 58.144 56.678 1.466 RESID 4 (S): CB 64.959 64.959 65.887 -0.928 RESID 4 (S): H 8.840 8.840 8.193 0.647 RESID 5 (K): N 123.179 123.179 122.670 0.509 RESID 5 (K): HA 3.793 3.793 3.940 -0.147 RESID 5 (K): C 176.787 176.787 178.149 -1.362 RESID 5 (K): CA 57.710 57.710 58.231 -0.521 RESID 5 (K): CB 32.685 32.685 32.427 0.258 RESID 5 (K): H 8.570 8.570 8.731 -0.161 RESID 6 (G): N 113.621 113.621 115.559 -1.938 RESID 6 (G): C 173.787 173.787 174.632 -0.845 RESID 6 (G): CA 44.885 44.885 45.445 -0.560 RESID 6 (G): H 9.218 9.218 8.608 0.610 RESID 7 (T): N 117.669 117.669 118.148 -0.479 RESID 7 (T): HA 4.470 4.470 4.766 -0.296 RESID 7 (T): C 175.386 175.386 172.516 2.870 RESID 7 (T): CA 61.528 61.528 60.056 1.472 RESID 7 (T): CB 70.004 70.004 69.920 0.084 RESID 7 (T): H 7.693 7.693 7.607 0.086 RESID 8 (P): HA 4.846 4.846 5.068 -0.222 RESID 8 (P): CA 63.715 63.715 62.441 1.274 RESID 8 (P): CB 32.544 32.544 32.345 0.199 RESID 9 (C): N 117.953 117.953 118.728 -0.775 RESID 9 (C): HA 4.981 4.981 4.823 0.158 RESID 9 (C): C 172.530 172.530 173.495 -0.965 RESID 9 (C): CA 53.720 53.720 57.751 -4.031 RESID 9 (C): CB 48.546 48.546 29.475 19.071 RESID 9 (C): H 8.053 8.053 8.861 -0.808 RESID 10 (T): N 113.269 113.269 113.612 -0.343 RESID 10 (T): HA 4.229 4.229 4.374 -0.145 RESID 10 (T): C 173.661 173.661 173.785 -0.124 RESID 10 (T): CA 63.650 63.650 61.944 1.706 RESID 10 (T): CB 70.040 70.040 69.549 0.491 RESID 10 (T): H 9.547 9.547 8.458 1.089 RESID 11 (N): N 120.288 120.288 118.120 2.168 RESID 11 (N): HA 4.844 4.844 4.885 -0.041 RESID 11 (N): C 174.703 174.703 175.149 -0.446 RESID 11 (N): CA 52.019 52.019 52.242 -0.223 RESID 11 (N): CB 42.021 42.021 41.124 0.897 RESID 11 (N): H 8.256 8.256 7.564 0.692 RESID 12 (A): N 124.008 124.008 122.837 1.171 RESID 12 (A): HA 3.605 3.605 4.060 -0.455 RESID 12 (A): C 178.484 178.484 178.959 -0.475 RESID 12 (A): CA 55.905 55.905 54.270 1.635 RESID 12 (A): CB 18.819 18.819 18.343 0.475 RESID 12 (A): H 8.720 8.720 8.685 0.035 RESID 13 (D): N 114.276 114.276 116.955 -2.679 RESID 13 (D): HA 4.361 4.361 4.363 -0.002 RESID 13 (D): C 177.288 177.288 177.275 0.013 RESID 13 (D): CA 55.785 55.785 56.936 -1.151 RESID 13 (D): CB 39.745 39.745 40.507 -0.762 RESID 13 (D): H 8.271 8.271 8.586 -0.315 RESID 14 (E): N 116.666 116.666 117.145 -0.479 RESID 14 (E): HA 4.214 4.214 4.239 -0.025 RESID 14 (E): C 177.726 177.726 175.824 1.902 RESID 14 (E): CA 57.161 57.161 57.211 -0.050 RESID 14 (E): CB 31.897 31.897 29.873 2.024 RESID 14 (E): H 7.521 7.521 7.690 -0.169 RESID 15 (C): N 117.891 117.891 117.644 0.247 RESID 15 (C): HA 5.115 5.115 4.700 0.415 RESID 15 (C): C 176.361 176.361 176.723 -0.362 RESID 15 (C): CA 53.135 53.135 58.746 -5.611 RESID 15 (C): CB 38.011 38.011 27.071 10.940 RESID 15 (C): H 7.896 7.896 8.106 -0.210 RESID 16 (C): N 127.154 127.154 124.889 2.265 RESID 16 (C): HA 4.512 4.512 4.229 0.283 RESID 16 (C): C 176.428 176.428 176.585 -0.157 RESID 16 (C): CA 56.768 56.768 62.472 -5.704 RESID 16 (C): CB 38.457 38.457 26.597 11.860 RESID 16 (C): H 9.801 9.801 8.940 0.861 RESID 17 (G): N 107.375 107.375 106.271 1.104 RESID 17 (G): C 175.703 175.703 174.324 1.379 RESID 17 (G): CA 45.462 45.462 45.153 0.309 RESID 17 (G): H 9.092 9.092 8.260 0.832 RESID 18 (G): N 104.733 104.733 108.987 -4.254 RESID 18 (G): C 173.192 173.192 173.946 -0.754 RESID 18 (G): CA 45.942 45.942 44.870 1.072 RESID 18 (G): H 7.602 7.602 7.688 -0.086 RESID 19 (K): N 117.332 117.332 118.881 -1.549 RESID 19 (K): HA 4.611 4.611 4.449 0.162 RESID 19 (K): C 174.052 174.052 174.828 -0.776 RESID 19 (K): CA 54.913 54.913 55.245 -0.332 RESID 19 (K): CB 35.238 35.238 33.387 1.851 RESID 19 (K): H 7.561 7.561 8.199 -0.638 RESID 20 (C): N 124.545 124.545 121.644 2.901 RESID 20 (C): HA 4.888 4.888 5.204 -0.316 RESID 20 (C): C 172.653 172.653 173.936 -1.283 RESID 20 (C): CA 55.450 55.450 57.651 -2.201 RESID 20 (C): CB 41.038 41.038 26.002 15.036 RESID 20 (C): H 8.750 8.750 8.298 0.452 RESID 21 (A): N 129.652 129.652 131.040 -1.388 RESID 21 (A): HA 4.571 4.571 4.373 0.198 RESID 21 (A): C 176.192 176.192 174.748 1.444 RESID 21 (A): CA 51.185 51.185 51.449 -0.264 RESID 21 (A): CB 22.948 22.948 21.054 1.894 RESID 21 (A): H 8.425 8.425 8.799 -0.374 RESID 22 (Y): N 119.615 119.615 119.289 0.326 RESID 22 (Y): HA 4.586 4.586 4.835 -0.249 RESID 22 (Y): C 175.973 175.973 175.563 0.410 RESID 22 (Y): CA 59.127 59.127 55.952 3.175 RESID 22 (Y): CB 38.138 38.138 39.169 -1.032 RESID 22 (Y): H 8.260 8.260 7.815 0.445 RESID 23 (N): N 122.652 122.652 122.873 -0.221 RESID 23 (N): HA 4.662 4.662 5.036 -0.374 RESID 23 (N): C 175.296 175.296 173.959 1.337 RESID 23 (N): CA 53.357 53.357 53.365 -0.008 RESID 23 (N): CB 38.989 38.989 38.910 0.079 RESID 23 (N): H 8.761 8.761 9.052 -0.291 RESID 24 (V): N 120.619 120.619 121.060 -0.441 RESID 24 (V): HA 4.076 4.076 4.548 -0.472 RESID 24 (V): C 176.445 176.445 175.697 0.748 RESID 24 (V): CA 62.851 62.851 60.810 2.041 RESID 24 (V): CB 32.307 32.307 34.053 -1.746 RESID 24 (V): H 8.222 8.222 8.254 -0.032 RESID 25 (W): N 122.870 122.870 121.039 1.831 RESID 25 (W): HA 4.477 4.477 4.985 -0.508 RESID 25 (W): C 176.192 176.192 175.893 0.299 RESID 25 (W): CA 58.344 58.344 57.355 0.990 RESID 25 (W): CB 28.650 28.650 30.337 -1.687 RESID 25 (W): H 7.974 7.974 7.827 0.147 RESID 26 (N): N 117.371 117.371 117.890 -0.519 RESID 26 (N): HA 4.492 4.492 4.631 -0.139 RESID 26 (N): C 174.308 174.308 173.789 0.519 RESID 26 (N): CA 52.441 52.441 52.774 -0.333 RESID 26 (N): CB 37.444 37.444 38.884 -1.440 RESID 26 (N): H 7.619 7.619 7.369 0.250 RESID 27 (C): N 119.596 119.596 119.731 -0.135 RESID 27 (C): HA 4.592 4.592 4.534 0.058 RESID 27 (C): C 173.563 173.563 173.768 -0.205 RESID 27 (C): CA 56.965 56.965 56.961 0.004 RESID 27 (C): CB 40.911 40.911 26.158 14.753 RESID 27 (C): H 7.747 7.747 7.755 -0.008 RESID 28 (I): N 123.891 123.891 124.136 -0.245 RESID 28 (I): HA 3.994 3.994 3.992 0.002 RESID 28 (I): C 176.495 176.495 176.723 -0.228 RESID 28 (I): CA 61.032 61.032 60.485 0.547 RESID 28 (I): CB 39.272 39.272 38.291 0.980 RESID 28 (I): H 8.296 8.296 7.844 0.452 RESID 29 (G): N 113.320 113.320 111.727 1.593 RESID 29 (G): C 174.844 174.844 174.214 0.630 RESID 29 (G): CA 44.848 44.848 45.688 -0.841 RESID 29 (G): H 8.076 8.076 8.572 -0.496 RESID 30 (G): N 108.103 108.103 111.266 -3.163 RESID 30 (G): C 174.844 174.844 174.760 0.084 RESID 30 (G): CA 46.215 46.215 44.429 1.786 RESID 30 (G): H 8.273 8.273 7.953 0.320 RESID 31 (G): N 109.158 109.158 110.120 -0.962 RESID 31 (G): C 174.574 174.574 173.888 0.686 RESID 31 (G): CA 45.668 45.668 44.527 1.141 RESID 31 (G): H 8.457 8.457 8.199 0.258 RESID 32 (C): N 118.532 118.532 117.605 0.927 RESID 32 (C): HA 4.679 4.679 4.617 0.062 RESID 32 (C): C 174.111 174.111 174.297 -0.186 RESID 32 (C): CA 55.450 55.450 57.340 -1.890 RESID 32 (C): CB 42.316 42.316 29.652 12.664 RESID 32 (C): H 7.708 7.708 7.744 -0.036 RESID 33 (S): N 117.584 117.584 117.366 0.218 RESID 33 (S): HA 4.628 4.628 4.637 -0.009 RESID 33 (S): C 174.102 174.102 174.177 -0.075 RESID 33 (S): CA 58.439 58.439 57.844 0.595 RESID 33 (S): CB 64.587 64.587 64.884 -0.297 RESID 33 (S): H 8.559 8.559 8.439 0.120 RESID 34 (K): N 123.934 123.934 127.218 -3.284 RESID 34 (K): HA 4.162 4.162 4.502 -0.340 RESID 34 (K): C 177.288 177.288 176.397 0.891 RESID 34 (K): CA 57.327 57.327 56.515 0.812 RESID 34 (K): CB 34.576 34.576 33.169 1.407 RESID 34 (K): H 8.492 8.492 8.849 -0.357 RESID 35 (T): N 111.686 111.686 112.522 -0.836 RESID 35 (T): HA 5.011 5.011 5.137 -0.126 RESID 35 (T): C 175.979 175.979 174.188 1.791 RESID 35 (T): CA 60.111 60.111 60.071 0.040 RESID 35 (T): CB 74.169 74.169 71.791 2.378 RESID 35 (T): H 8.621 8.621 7.947 0.674 RESID 36 (C): N 120.499 120.499 119.893 0.606 RESID 36 (C): HA 5.365 5.365 5.279 0.086 RESID 36 (C): C 177.591 177.591 176.576 1.015 RESID 36 (C): CA 53.590 53.590 59.940 -6.350 RESID 36 (C): CB 36.183 36.183 29.244 6.939 RESID 36 (C): H 8.851 8.851 8.562 0.289 RESID 37 (G): N 112.382 112.382 110.512 1.870 RESID 37 (G): C 171.490 171.490 173.752 -2.262 RESID 37 (G): CA 45.204 45.204 45.884 -0.680 RESID 37 (G): H 8.725 8.725 8.394 0.331 N HA C CA CB H RESID 3 (N): 1.021 0.189 1.661 -0.112 -2.228 0.645 RESID 4 (S): 3.374 -0.371 0.314 1.466 -0.928 0.647 RESID 5 (K): 0.509 -0.147 -1.362 -0.521 0.258 -0.161 RESID 6 (G): -1.938 ----- -0.845 -0.560 ----- 0.610 RESID 7 (T): -0.479 -0.296 2.870 1.472 0.084 0.086 RESID 8 (P): ----- -0.222 ----- 1.274 0.199 ----- RESID 9 (C): -0.775 0.158 -0.965 -4.031 19.071 -0.808 RESID 10 (T): -0.343 -0.145 -0.124 1.706 0.491 1.089 RESID 11 (N): 2.168 -0.041 -0.446 -0.223 0.897 0.692 RESID 12 (A): 1.171 -0.455 -0.475 1.635 0.475 0.035 RESID 13 (D): -2.679 -0.002 0.013 -1.151 -0.762 -0.315 RESID 14 (E): -0.479 -0.025 1.902 -0.050 2.024 -0.169 RESID 15 (C): 0.247 0.415 -0.362 -5.611 10.940 -0.210 RESID 16 (C): 2.265 0.283 -0.157 -5.704 11.860 0.861 RESID 17 (G): 1.104 ----- 1.379 0.309 ----- 0.832 RESID 18 (G): -4.254 ----- -0.754 1.072 ----- -0.086 RESID 19 (K): -1.549 0.162 -0.776 -0.332 1.851 -0.638 RESID 20 (C): 2.901 -0.316 -1.283 -2.201 15.036 0.452 RESID 21 (A): -1.388 0.198 1.444 -0.264 1.894 -0.374 RESID 22 (Y): 0.326 -0.249 0.410 3.175 -1.032 0.445 RESID 23 (N): -0.221 -0.374 1.337 -0.008 0.079 -0.291 RESID 24 (V): -0.441 -0.472 0.748 2.041 -1.746 -0.032 RESID 25 (W): 1.831 -0.508 0.299 0.990 -1.687 0.147 RESID 26 (N): -0.519 -0.139 0.519 -0.333 -1.440 0.250 RESID 27 (C): -0.135 0.058 -0.205 0.004 14.753 -0.008 RESID 28 (I): -0.245 0.002 -0.228 0.547 0.980 0.452 RESID 29 (G): 1.593 ----- 0.630 -0.841 ----- -0.496 RESID 30 (G): -3.163 ----- 0.084 1.786 ----- 0.320 RESID 31 (G): -0.962 ----- 0.686 1.141 ----- 0.258 RESID 32 (C): 0.927 0.062 -0.186 -1.890 12.664 -0.036 RESID 33 (S): 0.218 -0.009 -0.075 0.595 -0.297 0.120 RESID 34 (K): -3.284 -0.340 0.891 0.812 1.407 -0.357 RESID 35 (T): -0.836 -0.126 1.791 0.040 2.378 0.674 RESID 36 (C): 0.606 0.086 1.015 -6.350 6.939 0.289 RESID 37 (G): 1.870 ----- -2.262 -0.680 ----- 0.331 DATA CS_STAT_INFO N RMS: 1.731 ppm Count: 34 Average Difference: 0.046 +/- 1.757 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 43 Average Difference: 0.029 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 35 Average Difference: -0.222 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 2.234 ppm Count: 36 Average Difference: 0.402 +/- 2.229 ppm DATA CS_STAT_INFO CB RMS: 7.102 ppm Count: 29 Average Difference: -3.669 +/- 6.188 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 34 Average Difference: -0.154 +/- 0.457 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.909 -0.195 RESID 2 (C): C 173.194 173.194 173.000 0.194 RESID 2 (C): CA 54.527 54.527 58.122 -3.595 RESID 2 (C): CB 42.266 42.266 30.256 12.010 RESID 3 (N): N 118.989 118.989 118.132 0.857 RESID 3 (N): HA 5.231 5.231 5.037 0.194 RESID 3 (N): C 175.422 175.422 173.703 1.719 RESID 3 (N): CA 52.515 52.515 52.657 -0.142 RESID 3 (N): CB 39.858 39.858 41.607 -1.749 RESID 3 (N): H 9.165 9.165 8.491 0.674 RESID 4 (S): N 118.061 118.061 114.827 3.234 RESID 4 (S): HA 4.368 4.368 4.758 -0.390 RESID 4 (S): C 174.380 174.380 174.013 0.367 RESID 4 (S): CA 58.144 58.144 57.080 1.064 RESID 4 (S): CB 64.959 64.959 66.092 -1.133 RESID 4 (S): H 8.840 8.840 8.426 0.414 RESID 5 (K): N 123.179 123.179 121.681 1.498 RESID 5 (K): HA 3.793 3.793 3.932 -0.139 RESID 5 (K): C 176.787 176.787 177.814 -1.027 RESID 5 (K): CA 57.710 57.710 58.161 -0.451 RESID 5 (K): CB 32.685 32.685 32.679 0.006 RESID 5 (K): H 8.570 8.570 8.737 -0.167 RESID 6 (G): N 113.621 113.621 114.085 -0.464 RESID 6 (G): C 173.787 173.787 174.755 -0.968 RESID 6 (G): CA 44.885 44.885 45.373 -0.488 RESID 6 (G): H 9.218 9.218 8.499 0.719 RESID 7 (T): N 117.669 117.669 117.999 -0.330 RESID 7 (T): HA 4.470 4.470 4.675 -0.205 RESID 7 (T): C 175.386 175.386 172.407 2.979 RESID 7 (T): CA 61.528 61.528 59.410 2.118 RESID 7 (T): CB 70.004 70.004 69.913 0.091 RESID 7 (T): H 7.693 7.693 7.531 0.162 RESID 8 (P): HA 4.846 4.846 5.087 -0.241 RESID 8 (P): CA 63.715 63.715 62.498 1.217 RESID 8 (P): CB 32.544 32.544 32.165 0.379 RESID 9 (C): N 117.953 117.953 118.242 -0.289 RESID 9 (C): HA 4.981 4.981 5.021 -0.040 RESID 9 (C): C 172.530 172.530 173.994 -1.464 RESID 9 (C): CA 53.720 53.720 57.093 -3.373 RESID 9 (C): CB 48.546 48.546 31.567 16.979 RESID 9 (C): H 8.053 8.053 8.565 -0.512 RESID 10 (T): N 113.269 113.269 114.206 -0.937 RESID 10 (T): HA 4.229 4.229 4.634 -0.405 RESID 10 (T): C 173.661 173.661 174.062 -0.401 RESID 10 (T): CA 63.650 63.650 62.377 1.273 RESID 10 (T): CB 70.040 70.040 69.577 0.463 RESID 10 (T): H 9.547 9.547 8.462 1.085 RESID 11 (N): N 120.288 120.288 118.307 1.981 RESID 11 (N): HA 4.844 4.844 4.882 -0.038 RESID 11 (N): C 174.703 174.703 174.863 -0.160 RESID 11 (N): CA 52.019 52.019 52.059 -0.040 RESID 11 (N): CB 42.021 42.021 41.163 0.857 RESID 11 (N): H 8.256 8.256 7.572 0.684 RESID 12 (A): N 124.008 124.008 123.462 0.546 RESID 12 (A): HA 3.605 3.605 4.079 -0.474 RESID 12 (A): C 178.484 178.484 178.625 -0.141 RESID 12 (A): CA 55.905 55.905 54.301 1.604 RESID 12 (A): CB 18.819 18.819 18.331 0.488 RESID 12 (A): H 8.720 8.720 8.723 -0.003 RESID 13 (D): N 114.276 114.276 117.209 -2.933 RESID 13 (D): HA 4.361 4.361 4.354 0.007 RESID 13 (D): C 177.288 177.288 177.510 -0.222 RESID 13 (D): CA 55.785 55.785 57.272 -1.487 RESID 13 (D): CB 39.745 39.745 40.204 -0.459 RESID 13 (D): H 8.271 8.271 8.677 -0.406 RESID 14 (E): N 116.666 116.666 117.266 -0.600 RESID 14 (E): HA 4.214 4.214 4.162 0.052 RESID 14 (E): C 177.726 177.726 175.743 1.983 RESID 14 (E): CA 57.161 57.161 57.936 -0.775 RESID 14 (E): CB 31.897 31.897 30.208 1.689 RESID 14 (E): H 7.521 7.521 7.636 -0.115 RESID 15 (C): N 117.891 117.891 117.258 0.633 RESID 15 (C): HA 5.115 5.115 4.710 0.405 RESID 15 (C): C 176.361 176.361 176.578 -0.217 RESID 15 (C): CA 53.135 53.135 58.634 -5.499 RESID 15 (C): CB 38.011 38.011 27.189 10.822 RESID 15 (C): H 7.896 7.896 8.088 -0.192 RESID 16 (C): N 127.154 127.154 124.597 2.557 RESID 16 (C): HA 4.512 4.512 4.196 0.316 RESID 16 (C): C 176.428 176.428 176.482 -0.054 RESID 16 (C): CA 56.768 56.768 62.455 -5.687 RESID 16 (C): CB 38.457 38.457 26.696 11.761 RESID 16 (C): H 9.801 9.801 8.924 0.877 RESID 17 (G): N 107.375 107.375 105.689 1.686 RESID 17 (G): C 175.703 175.703 174.519 1.184 RESID 17 (G): CA 45.462 45.462 45.277 0.185 RESID 17 (G): H 9.092 9.092 8.351 0.741 RESID 18 (G): N 104.733 104.733 108.972 -4.239 RESID 18 (G): C 173.192 173.192 173.929 -0.737 RESID 18 (G): CA 45.942 45.942 44.852 1.090 RESID 18 (G): H 7.602 7.602 7.713 -0.111 RESID 19 (K): N 117.332 117.332 118.928 -1.596 RESID 19 (K): HA 4.611 4.611 4.447 0.164 RESID 19 (K): C 174.052 174.052 174.787 -0.735 RESID 19 (K): CA 54.913 54.913 55.266 -0.353 RESID 19 (K): CB 35.238 35.238 33.411 1.827 RESID 19 (K): H 7.561 7.561 8.198 -0.637 RESID 20 (C): N 124.545 124.545 122.106 2.439 RESID 20 (C): HA 4.888 4.888 5.199 -0.311 RESID 20 (C): C 172.653 172.653 173.513 -0.860 RESID 20 (C): CA 55.450 55.450 57.532 -2.082 RESID 20 (C): CB 41.038 41.038 26.098 14.940 RESID 20 (C): H 8.750 8.750 8.321 0.429 RESID 21 (A): N 129.652 129.652 130.249 -0.597 RESID 21 (A): HA 4.571 4.571 4.352 0.219 RESID 21 (A): C 176.192 176.192 174.728 1.464 RESID 21 (A): CA 51.185 51.185 51.359 -0.174 RESID 21 (A): CB 22.948 22.948 21.047 1.901 RESID 21 (A): H 8.425 8.425 8.711 -0.286 RESID 22 (Y): N 119.615 119.615 119.072 0.543 RESID 22 (Y): HA 4.586 4.586 4.812 -0.226 RESID 22 (Y): C 175.973 175.973 175.559 0.414 RESID 22 (Y): CA 59.127 59.127 55.991 3.136 RESID 22 (Y): CB 38.138 38.138 39.139 -1.001 RESID 22 (Y): H 8.260 8.260 7.813 0.447 RESID 23 (N): N 122.652 122.652 123.625 -0.973 RESID 23 (N): HA 4.662 4.662 4.985 -0.323 RESID 23 (N): C 175.296 175.296 173.925 1.371 RESID 23 (N): CA 53.357 53.357 53.360 -0.003 RESID 23 (N): CB 38.989 38.989 38.959 0.030 RESID 23 (N): H 8.761 8.761 9.139 -0.378 RESID 24 (V): N 120.619 120.619 121.739 -1.120 RESID 24 (V): HA 4.076 4.076 4.543 -0.467 RESID 24 (V): C 176.445 176.445 176.207 0.238 RESID 24 (V): CA 62.851 62.851 60.117 2.734 RESID 24 (V): CB 32.307 32.307 34.162 -1.855 RESID 24 (V): H 8.222 8.222 8.088 0.134 RESID 25 (W): N 122.870 122.870 123.068 -0.198 RESID 25 (W): HA 4.477 4.477 4.926 -0.449 RESID 25 (W): C 176.192 176.192 175.891 0.301 RESID 25 (W): CA 58.344 58.344 57.902 0.442 RESID 25 (W): CB 28.650 28.650 29.634 -0.984 RESID 25 (W): H 7.974 7.974 8.085 -0.111 RESID 26 (N): N 117.371 117.371 118.423 -1.052 RESID 26 (N): HA 4.492 4.492 4.511 -0.019 RESID 26 (N): C 174.308 174.308 175.052 -0.744 RESID 26 (N): CA 52.441 52.441 52.757 -0.316 RESID 26 (N): CB 37.444 37.444 38.177 -0.733 RESID 26 (N): H 7.619 7.619 7.285 0.334 RESID 27 (C): N 119.596 119.596 120.466 -0.870 RESID 27 (C): HA 4.592 4.592 4.448 0.144 RESID 27 (C): C 173.563 173.563 174.031 -0.468 RESID 27 (C): CA 56.965 56.965 57.036 -0.071 RESID 27 (C): CB 40.911 40.911 24.793 16.118 RESID 27 (C): H 7.747 7.747 7.759 -0.012 RESID 28 (I): N 123.891 123.891 122.583 1.308 RESID 28 (I): HA 3.994 3.994 3.956 0.038 RESID 28 (I): C 176.495 176.495 176.720 -0.225 RESID 28 (I): CA 61.032 61.032 62.108 -1.076 RESID 28 (I): CB 39.272 39.272 38.682 0.590 RESID 28 (I): H 8.296 8.296 7.144 1.152 RESID 29 (G): N 113.320 113.320 112.157 1.163 RESID 29 (G): C 174.844 174.844 174.879 -0.035 RESID 29 (G): CA 44.848 44.848 45.907 -1.059 RESID 29 (G): H 8.076 8.076 8.636 -0.560 RESID 30 (G): N 108.103 108.103 110.896 -2.793 RESID 30 (G): C 174.844 174.844 174.417 0.427 RESID 30 (G): CA 46.215 46.215 45.441 0.774 RESID 30 (G): H 8.273 8.273 8.003 0.270 RESID 31 (G): N 109.158 109.158 107.372 1.786 RESID 31 (G): C 174.574 174.574 174.593 -0.019 RESID 31 (G): CA 45.668 45.668 44.894 0.774 RESID 31 (G): H 8.457 8.457 8.102 0.355 RESID 32 (C): N 118.532 118.532 118.327 0.205 RESID 32 (C): HA 4.679 4.679 4.466 0.213 RESID 32 (C): C 174.111 174.111 175.418 -1.307 RESID 32 (C): CA 55.450 55.450 57.260 -1.810 RESID 32 (C): CB 42.316 42.316 28.970 13.346 RESID 32 (C): H 7.708 7.708 7.673 0.035 RESID 33 (S): N 117.584 117.584 118.091 -0.507 RESID 33 (S): HA 4.628 4.628 4.663 -0.035 RESID 33 (S): C 174.102 174.102 173.812 0.290 RESID 33 (S): CA 58.439 58.439 57.911 0.528 RESID 33 (S): CB 64.587 64.587 63.818 0.769 RESID 33 (S): H 8.559 8.559 8.603 -0.044 RESID 34 (K): N 123.934 123.934 127.485 -3.551 RESID 34 (K): HA 4.162 4.162 4.461 -0.299 RESID 34 (K): C 177.288 177.288 176.190 1.098 RESID 34 (K): CA 57.327 57.327 56.522 0.805 RESID 34 (K): CB 34.576 34.576 33.207 1.369 RESID 34 (K): H 8.492 8.492 8.834 -0.342 RESID 35 (T): N 111.686 111.686 111.636 0.050 RESID 35 (T): HA 5.011 5.011 5.167 -0.156 RESID 35 (T): C 175.979 175.979 174.380 1.599 RESID 35 (T): CA 60.111 60.111 59.995 0.116 RESID 35 (T): CB 74.169 74.169 72.111 2.058 RESID 35 (T): H 8.621 8.621 7.885 0.736 RESID 36 (C): N 120.499 120.499 120.443 0.056 RESID 36 (C): HA 5.365 5.365 5.313 0.052 RESID 36 (C): C 177.591 177.591 176.650 0.941 RESID 36 (C): CA 53.590 53.590 59.839 -6.249 RESID 36 (C): CB 36.183 36.183 29.042 7.141 RESID 36 (C): H 8.851 8.851 8.553 0.298 RESID 37 (G): N 112.382 112.382 110.550 1.832 RESID 37 (G): C 171.490 171.490 173.761 -2.271 RESID 37 (G): CA 45.204 45.204 45.872 -0.668 RESID 37 (G): H 8.725 8.725 8.386 0.339 N HA C CA CB H RESID 3 (N): 0.857 0.194 1.719 -0.142 -1.749 0.674 RESID 4 (S): 3.234 -0.390 0.367 1.064 -1.133 0.414 RESID 5 (K): 1.498 -0.139 -1.027 -0.451 0.006 -0.167 RESID 6 (G): -0.464 ----- -0.968 -0.488 ----- 0.719 RESID 7 (T): -0.330 -0.205 2.979 2.118 0.091 0.162 RESID 8 (P): ----- -0.241 ----- 1.217 0.379 ----- RESID 9 (C): -0.289 -0.040 -1.464 -3.373 16.979 -0.512 RESID 10 (T): -0.937 -0.405 -0.401 1.273 0.463 1.085 RESID 11 (N): 1.981 -0.038 -0.160 -0.040 0.857 0.684 RESID 12 (A): 0.546 -0.474 -0.141 1.604 0.488 -0.003 RESID 13 (D): -2.933 0.007 -0.222 -1.487 -0.459 -0.406 RESID 14 (E): -0.600 0.052 1.983 -0.775 1.689 -0.115 RESID 15 (C): 0.633 0.405 -0.217 -5.499 10.822 -0.192 RESID 16 (C): 2.557 0.316 -0.054 -5.687 11.761 0.877 RESID 17 (G): 1.686 ----- 1.184 0.185 ----- 0.741 RESID 18 (G): -4.239 ----- -0.737 1.090 ----- -0.111 RESID 19 (K): -1.596 0.164 -0.735 -0.353 1.827 -0.637 RESID 20 (C): 2.439 -0.311 -0.860 -2.082 14.940 0.429 RESID 21 (A): -0.597 0.219 1.464 -0.174 1.901 -0.286 RESID 22 (Y): 0.543 -0.226 0.414 3.136 -1.001 0.447 RESID 23 (N): -0.973 -0.323 1.371 -0.003 0.030 -0.378 RESID 24 (V): -1.120 -0.467 0.238 2.734 -1.855 0.134 RESID 25 (W): -0.198 -0.449 0.301 0.442 -0.984 -0.111 RESID 26 (N): -1.052 -0.019 -0.744 -0.316 -0.733 0.334 RESID 27 (C): -0.870 0.144 -0.468 -0.071 16.118 -0.012 RESID 28 (I): 1.308 0.038 -0.225 -1.076 0.590 1.152 RESID 29 (G): 1.163 ----- -0.035 -1.059 ----- -0.560 RESID 30 (G): -2.793 ----- 0.427 0.774 ----- 0.270 RESID 31 (G): 1.786 ----- -0.019 0.774 ----- 0.355 RESID 32 (C): 0.205 0.213 -1.307 -1.810 13.346 0.035 RESID 33 (S): -0.507 -0.035 0.290 0.528 0.769 -0.044 RESID 34 (K): -3.551 -0.299 1.098 0.805 1.369 -0.342 RESID 35 (T): 0.050 -0.156 1.599 0.116 2.058 0.736 RESID 36 (C): 0.056 0.052 0.941 -6.249 7.141 0.298 RESID 37 (G): 1.832 ----- -2.271 -0.668 ----- 0.339 DATA CS_STAT_INFO N RMS: 1.708 ppm Count: 34 Average Difference: 0.020 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 43 Average Difference: 0.027 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 35 Average Difference: -0.129 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 2.186 ppm Count: 36 Average Difference: 0.487 +/- 2.161 ppm DATA CS_STAT_INFO CB RMS: 7.019 ppm Count: 29 Average Difference: -3.714 +/- 6.061 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 34 Average Difference: -0.177 +/- 0.475 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.714 4.714 4.965 -0.251 RESID 2 (C): C 173.194 173.194 173.060 0.134 RESID 2 (C): CA 54.527 54.527 57.285 -2.758 RESID 2 (C): CB 42.266 42.266 31.053 11.213 RESID 3 (N): N 118.989 118.989 118.808 0.181 RESID 3 (N): HA 5.231 5.231 5.086 0.145 RESID 3 (N): C 175.422 175.422 173.582 1.840 RESID 3 (N): CA 52.515 52.515 52.611 -0.096 RESID 3 (N): CB 39.858 39.858 42.188 -2.330 RESID 3 (N): H 9.165 9.165 8.448 0.717 RESID 4 (S): N 118.061 118.061 114.270 3.791 RESID 4 (S): HA 4.368 4.368 4.635 -0.267 RESID 4 (S): C 174.380 174.380 173.597 0.783 RESID 4 (S): CA 58.144 58.144 56.564 1.580 RESID 4 (S): CB 64.959 64.959 65.501 -0.542 RESID 4 (S): H 8.840 8.840 8.465 0.375 RESID 5 (K): N 123.179 123.179 122.973 0.206 RESID 5 (K): HA 3.793 3.793 3.974 -0.181 RESID 5 (K): C 176.787 176.787 177.709 -0.922 RESID 5 (K): CA 57.710 57.710 58.396 -0.686 RESID 5 (K): CB 32.685 32.685 32.130 0.555 RESID 5 (K): H 8.570 8.570 8.632 -0.062 RESID 6 (G): N 113.621 113.621 114.613 -0.992 RESID 6 (G): C 173.787 173.787 174.543 -0.756 RESID 6 (G): CA 44.885 44.885 45.408 -0.523 RESID 6 (G): H 9.218 9.218 8.574 0.644 RESID 7 (T): N 117.669 117.669 118.460 -0.791 RESID 7 (T): HA 4.470 4.470 4.688 -0.218 RESID 7 (T): C 175.386 175.386 172.375 3.011 RESID 7 (T): CA 61.528 61.528 59.468 2.060 RESID 7 (T): CB 70.004 70.004 69.890 0.114 RESID 7 (T): H 7.693 7.693 7.522 0.171 RESID 8 (P): HA 4.846 4.846 5.052 -0.206 RESID 8 (P): CA 63.715 63.715 62.554 1.161 RESID 8 (P): CB 32.544 32.544 32.216 0.328 RESID 9 (C): N 117.953 117.953 118.606 -0.653 RESID 9 (C): HA 4.981 4.981 4.783 0.198 RESID 9 (C): C 172.530 172.530 173.480 -0.950 RESID 9 (C): CA 53.720 53.720 57.198 -3.478 RESID 9 (C): CB 48.546 48.546 30.651 17.895 RESID 9 (C): H 8.053 8.053 8.750 -0.697 RESID 10 (T): N 113.269 113.269 113.949 -0.680 RESID 10 (T): HA 4.229 4.229 4.534 -0.305 RESID 10 (T): C 173.661 173.661 173.692 -0.031 RESID 10 (T): CA 63.650 63.650 62.321 1.329 RESID 10 (T): CB 70.040 70.040 69.497 0.543 RESID 10 (T): H 9.547 9.547 8.390 1.157 RESID 11 (N): N 120.288 120.288 117.938 2.350 RESID 11 (N): HA 4.844 4.844 4.911 -0.067 RESID 11 (N): C 174.703 174.703 175.285 -0.582 RESID 11 (N): CA 52.019 52.019 52.529 -0.510 RESID 11 (N): CB 42.021 42.021 41.549 0.472 RESID 11 (N): H 8.256 8.256 7.549 0.707 RESID 12 (A): N 124.008 124.008 123.079 0.929 RESID 12 (A): HA 3.605 3.605 4.060 -0.455 RESID 12 (A): C 178.484 178.484 178.840 -0.356 RESID 12 (A): CA 55.905 55.905 54.335 1.570 RESID 12 (A): CB 18.819 18.819 18.357 0.462 RESID 12 (A): H 8.720 8.720 8.690 0.030 RESID 13 (D): N 114.276 114.276 116.666 -2.390 RESID 13 (D): HA 4.361 4.361 4.391 -0.030 RESID 13 (D): C 177.288 177.288 177.057 0.231 RESID 13 (D): CA 55.785 55.785 56.274 -0.489 RESID 13 (D): CB 39.745 39.745 40.350 -0.605 RESID 13 (D): H 8.271 8.271 8.635 -0.364 RESID 14 (E): N 116.666 116.666 116.890 -0.224 RESID 14 (E): HA 4.214 4.214 4.340 -0.126 RESID 14 (E): C 177.726 177.726 175.691 2.035 RESID 14 (E): CA 57.161 57.161 56.697 0.464 RESID 14 (E): CB 31.897 31.897 29.738 2.159 RESID 14 (E): H 7.521 7.521 7.593 -0.072 RESID 15 (C): N 117.891 117.891 118.081 -0.190 RESID 15 (C): HA 5.115 5.115 4.940 0.175 RESID 15 (C): C 176.361 176.361 176.786 -0.425 RESID 15 (C): CA 53.135 53.135 58.629 -5.494 RESID 15 (C): CB 38.011 38.011 27.553 10.458 RESID 15 (C): H 7.896 7.896 8.281 -0.385 RESID 16 (C): N 127.154 127.154 124.311 2.843 RESID 16 (C): HA 4.512 4.512 4.210 0.302 RESID 16 (C): C 176.428 176.428 176.405 0.023 RESID 16 (C): CA 56.768 56.768 62.107 -5.339 RESID 16 (C): CB 38.457 38.457 26.492 11.965 RESID 16 (C): H 9.801 9.801 9.232 0.569 RESID 17 (G): N 107.375 107.375 104.902 2.473 RESID 17 (G): C 175.703 175.703 174.518 1.185 RESID 17 (G): CA 45.462 45.462 44.848 0.614 RESID 17 (G): H 9.092 9.092 8.468 0.624 RESID 18 (G): N 104.733 104.733 108.322 -3.589 RESID 18 (G): C 173.192 173.192 174.061 -0.869 RESID 18 (G): CA 45.942 45.942 45.263 0.679 RESID 18 (G): H 7.602 7.602 7.816 -0.214 RESID 19 (K): N 117.332 117.332 117.940 -0.608 RESID 19 (K): HA 4.611 4.611 4.461 0.150 RESID 19 (K): C 174.052 174.052 175.002 -0.950 RESID 19 (K): CA 54.913 54.913 55.232 -0.319 RESID 19 (K): CB 35.238 35.238 33.589 1.649 RESID 19 (K): H 7.561 7.561 8.069 -0.508 RESID 20 (C): N 124.545 124.545 121.307 3.238 RESID 20 (C): HA 4.888 4.888 5.141 -0.253 RESID 20 (C): C 172.653 172.653 173.864 -1.211 RESID 20 (C): CA 55.450 55.450 57.534 -2.084 RESID 20 (C): CB 41.038 41.038 26.083 14.955 RESID 20 (C): H 8.750 8.750 8.354 0.396 RESID 21 (A): N 129.652 129.652 130.828 -1.176 RESID 21 (A): HA 4.571 4.571 4.367 0.204 RESID 21 (A): C 176.192 176.192 174.742 1.450 RESID 21 (A): CA 51.185 51.185 51.461 -0.276 RESID 21 (A): CB 22.948 22.948 21.063 1.885 RESID 21 (A): H 8.425 8.425 8.812 -0.387 RESID 22 (Y): N 119.615 119.615 119.175 0.440 RESID 22 (Y): HA 4.586 4.586 4.839 -0.253 RESID 22 (Y): C 175.973 175.973 175.538 0.435 RESID 22 (Y): CA 59.127 59.127 55.939 3.188 RESID 22 (Y): CB 38.138 38.138 39.257 -1.119 RESID 22 (Y): H 8.260 8.260 7.822 0.438 RESID 23 (N): N 122.652 122.652 122.344 0.308 RESID 23 (N): HA 4.662 4.662 5.037 -0.375 RESID 23 (N): C 175.296 175.296 173.986 1.310 RESID 23 (N): CA 53.357 53.357 53.319 0.038 RESID 23 (N): CB 38.989 38.989 39.009 -0.020 RESID 23 (N): H 8.761 8.761 8.997 -0.236 RESID 24 (V): N 120.619 120.619 121.940 -1.321 RESID 24 (V): HA 4.076 4.076 4.570 -0.494 RESID 24 (V): C 176.445 176.445 176.271 0.174 RESID 24 (V): CA 62.851 62.851 60.726 2.125 RESID 24 (V): CB 32.307 32.307 34.201 -1.894 RESID 24 (V): H 8.222 8.222 8.250 -0.028 RESID 25 (W): N 122.870 122.870 123.648 -0.778 RESID 25 (W): HA 4.477 4.477 4.894 -0.417 RESID 25 (W): C 176.192 176.192 175.843 0.349 RESID 25 (W): CA 58.344 58.344 58.226 0.118 RESID 25 (W): CB 28.650 28.650 29.505 -0.855 RESID 25 (W): H 7.974 7.974 8.251 -0.277 RESID 26 (N): N 117.371 117.371 118.283 -0.912 RESID 26 (N): HA 4.492 4.492 4.507 -0.015 RESID 26 (N): C 174.308 174.308 175.100 -0.792 RESID 26 (N): CA 52.441 52.441 52.839 -0.398 RESID 26 (N): CB 37.444 37.444 38.180 -0.736 RESID 26 (N): H 7.619 7.619 7.282 0.337 RESID 27 (C): N 119.596 119.596 120.289 -0.693 RESID 27 (C): HA 4.592 4.592 4.468 0.124 RESID 27 (C): C 173.563 173.563 175.162 -1.599 RESID 27 (C): CA 56.965 56.965 57.229 -0.264 RESID 27 (C): CB 40.911 40.911 24.657 16.254 RESID 27 (C): H 7.747 7.747 7.914 -0.167 RESID 28 (I): N 123.891 123.891 122.121 1.770 RESID 28 (I): HA 3.994 3.994 4.004 -0.010 RESID 28 (I): C 176.495 176.495 176.717 -0.222 RESID 28 (I): CA 61.032 61.032 63.156 -2.124 RESID 28 (I): CB 39.272 39.272 38.485 0.787 RESID 28 (I): H 8.296 8.296 7.281 1.015 RESID 29 (G): N 113.320 113.320 107.613 5.707 RESID 29 (G): C 174.844 174.844 174.226 0.618 RESID 29 (G): CA 44.848 44.848 45.029 -0.181 RESID 29 (G): H 8.076 8.076 7.841 0.235 RESID 30 (G): N 108.103 108.103 111.064 -2.961 RESID 30 (G): C 174.844 174.844 175.049 -0.205 RESID 30 (G): CA 46.215 46.215 45.507 0.708 RESID 30 (G): H 8.273 8.273 8.298 -0.025 RESID 31 (G): N 109.158 109.158 108.486 0.672 RESID 31 (G): C 174.574 174.574 175.092 -0.518 RESID 31 (G): CA 45.668 45.668 45.364 0.304 RESID 31 (G): H 8.457 8.457 8.346 0.111 RESID 32 (C): N 118.532 118.532 117.258 1.274 RESID 32 (C): HA 4.679 4.679 4.250 0.429 RESID 32 (C): C 174.111 174.111 175.650 -1.539 RESID 32 (C): CA 55.450 55.450 57.528 -2.078 RESID 32 (C): CB 42.316 42.316 27.693 14.623 RESID 32 (C): H 7.708 7.708 7.708 0.000 RESID 33 (S): N 117.584 117.584 117.551 0.033 RESID 33 (S): HA 4.628 4.628 4.639 -0.011 RESID 33 (S): C 174.102 174.102 173.590 0.512 RESID 33 (S): CA 58.439 58.439 58.037 0.402 RESID 33 (S): CB 64.587 64.587 63.759 0.828 RESID 33 (S): H 8.559 8.559 8.523 0.036 RESID 34 (K): N 123.934 123.934 127.159 -3.225 RESID 34 (K): HA 4.162 4.162 4.471 -0.309 RESID 34 (K): C 177.288 177.288 176.057 1.231 RESID 34 (K): CA 57.327 57.327 56.893 0.434 RESID 34 (K): CB 34.576 34.576 33.003 1.573 RESID 34 (K): H 8.492 8.492 8.842 -0.350 RESID 35 (T): N 111.686 111.686 112.931 -1.245 RESID 35 (T): HA 5.011 5.011 5.067 -0.056 RESID 35 (T): C 175.979 175.979 174.367 1.612 RESID 35 (T): CA 60.111 60.111 59.851 0.260 RESID 35 (T): CB 74.169 74.169 71.523 2.646 RESID 35 (T): H 8.621 8.621 7.964 0.657 RESID 36 (C): N 120.499 120.499 120.291 0.208 RESID 36 (C): HA 5.365 5.365 5.218 0.147 RESID 36 (C): C 177.591 177.591 176.673 0.918 RESID 36 (C): CA 53.590 53.590 59.794 -6.204 RESID 36 (C): CB 36.183 36.183 29.085 7.098 RESID 36 (C): H 8.851 8.851 8.514 0.337 RESID 37 (G): N 112.382 112.382 109.862 2.520 RESID 37 (G): C 171.490 171.490 172.709 -1.219 RESID 37 (G): CA 45.204 45.204 45.373 -0.169 RESID 37 (G): H 8.725 8.725 8.508 0.217 N HA C CA CB H RESID 3 (N): 0.181 0.145 1.840 -0.096 -2.330 0.717 RESID 4 (S): 3.791 -0.267 0.783 1.580 -0.542 0.375 RESID 5 (K): 0.206 -0.181 -0.922 -0.686 0.555 -0.062 RESID 6 (G): -0.992 ----- -0.756 -0.523 ----- 0.644 RESID 7 (T): -0.791 -0.218 3.011 2.060 0.114 0.171 RESID 8 (P): ----- -0.206 ----- 1.161 0.328 ----- RESID 9 (C): -0.653 0.198 -0.950 -3.478 17.895 -0.697 RESID 10 (T): -0.680 -0.305 -0.031 1.329 0.543 1.157 RESID 11 (N): 2.350 -0.067 -0.582 -0.510 0.472 0.707 RESID 12 (A): 0.929 -0.455 -0.356 1.570 0.462 0.030 RESID 13 (D): -2.390 -0.030 0.231 -0.489 -0.605 -0.364 RESID 14 (E): -0.224 -0.126 2.035 0.464 2.159 -0.072 RESID 15 (C): -0.190 0.175 -0.425 -5.494 10.458 -0.385 RESID 16 (C): 2.843 0.302 0.023 -5.339 11.965 0.569 RESID 17 (G): 2.473 ----- 1.185 0.614 ----- 0.624 RESID 18 (G): -3.589 ----- -0.869 0.679 ----- -0.214 RESID 19 (K): -0.608 0.150 -0.950 -0.319 1.649 -0.508 RESID 20 (C): 3.238 -0.253 -1.211 -2.084 14.955 0.396 RESID 21 (A): -1.176 0.204 1.450 -0.276 1.885 -0.387 RESID 22 (Y): 0.440 -0.253 0.435 3.188 -1.119 0.438 RESID 23 (N): 0.308 -0.375 1.310 0.038 -0.020 -0.236 RESID 24 (V): -1.321 -0.494 0.174 2.125 -1.894 -0.028 RESID 25 (W): -0.778 -0.417 0.349 0.118 -0.855 -0.277 RESID 26 (N): -0.912 -0.015 -0.792 -0.398 -0.736 0.337 RESID 27 (C): -0.693 0.124 -1.599 -0.264 16.254 -0.167 RESID 28 (I): 1.770 -0.010 -0.222 -2.124 0.787 1.015 RESID 29 (G): 5.707 ----- 0.618 -0.181 ----- 0.235 RESID 30 (G): -2.961 ----- -0.205 0.708 ----- -0.025 RESID 31 (G): 0.672 ----- -0.518 0.304 ----- 0.111 RESID 32 (C): 1.274 0.429 -1.539 -2.078 14.623 0.000 RESID 33 (S): 0.033 -0.011 0.512 0.402 0.828 0.036 RESID 34 (K): -3.225 -0.309 1.231 0.434 1.573 -0.350 RESID 35 (T): -1.245 -0.056 1.612 0.260 2.646 0.657 RESID 36 (C): 0.208 0.147 0.918 -6.204 7.098 0.337 RESID 37 (G): 2.520 ----- -1.219 -0.169 ----- 0.217 DATA CS_STAT_INFO N RMS: 2.009 ppm Count: 34 Average Difference: -0.192 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 43 Average Difference: 0.032 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 35 Average Difference: -0.134 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 36 Average Difference: 0.457 +/- 2.093 ppm DATA CS_STAT_INFO CB RMS: 7.157 ppm Count: 29 Average Difference: -3.806 +/- 6.169 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 34 Average Difference: -0.147 +/- 0.447 ppm