For BMRB entry 19399: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 120.260 1.412 RESID 23 (I): HA 3.620 3.620 3.930 -0.310 RESID 23 (I): CA 62.149 62.149 61.967 0.182 RESID 23 (I): CB 34.389 34.389 38.619 -4.230 RESID 23 (I): H 8.504 8.504 7.935 0.569 RESID 24 (E): HA 3.879 3.879 4.206 -0.327 RESID 24 (E): CA 60.225 60.225 60.241 -0.016 RESID 24 (E): CB 28.328 28.328 29.316 -0.988 RESID 25 (N): N 121.465 121.465 116.005 5.460 RESID 25 (N): HA 4.505 4.505 4.501 0.004 RESID 25 (N): CA 56.035 56.035 56.299 -0.264 RESID 25 (N): CB 38.329 38.329 37.599 0.730 RESID 25 (N): H 7.903 7.903 8.499 -0.596 RESID 26 (V): N 122.565 122.565 118.072 4.493 RESID 26 (V): HA 3.367 3.367 3.808 -0.441 RESID 26 (V): CA 67.668 67.668 65.267 2.401 RESID 26 (V): CB 30.877 30.877 31.651 -0.774 RESID 26 (V): H 8.103 8.103 8.086 0.017 RESID 27 (K): N 119.302 119.302 118.527 0.775 RESID 27 (K): HA 4.558 4.558 4.210 0.348 RESID 27 (K): CA 59.265 59.265 58.121 1.144 RESID 27 (K): CB 33.713 33.713 31.915 1.798 RESID 27 (K): H 8.509 8.509 7.339 1.170 RESID 28 (A): N 123.716 123.716 122.608 1.108 RESID 28 (A): HA 4.136 4.136 4.199 -0.063 RESID 28 (A): CA 55.340 55.340 54.823 0.517 RESID 28 (A): CB 17.788 17.788 18.513 -0.725 RESID 28 (A): H 7.961 7.961 7.889 0.072 RESID 29 (K): N 120.704 120.704 119.138 1.566 RESID 29 (K): HA 4.178 4.178 3.962 0.216 RESID 29 (K): CA 59.619 59.619 59.489 0.130 RESID 29 (K): CB 33.293 33.293 32.035 1.258 RESID 29 (K): H 7.884 7.884 7.551 0.333 RESID 30 (I): N 121.823 121.823 120.825 0.998 RESID 30 (I): HA 3.480 3.480 4.014 -0.534 RESID 30 (I): CA 66.081 66.081 63.590 2.491 RESID 30 (I): CB 36.871 36.871 38.738 -1.867 RESID 30 (I): H 8.245 8.245 8.242 0.003 RESID 31 (Q): N 123.747 123.747 119.166 4.581 RESID 31 (Q): HA 3.793 3.793 4.026 -0.233 RESID 31 (Q): CA 59.982 59.982 58.588 1.394 RESID 31 (Q): CB 27.649 27.649 29.244 -1.595 RESID 31 (Q): H 8.502 8.502 8.266 0.236 RESID 32 (D): N 120.236 120.236 119.851 0.385 RESID 32 (D): HA 4.312 4.312 4.337 -0.025 RESID 32 (D): CA 57.220 57.220 57.645 -0.424 RESID 32 (D): CB 40.536 40.536 40.722 -0.186 RESID 32 (D): H 8.071 8.071 8.533 -0.462 RESID 33 (K): N 115.876 115.876 118.868 -2.992 RESID 33 (K): HA 4.296 4.296 4.121 0.175 RESID 33 (K): CA 58.018 58.018 59.160 -1.142 RESID 33 (K): CB 34.135 34.135 32.097 2.038 RESID 33 (K): H 7.445 7.445 7.639 -0.194 RESID 34 (E): N 114.203 114.203 121.580 -7.377 RESID 34 (E): HA 4.603 4.603 3.778 0.825 RESID 34 (E): CA 55.109 55.109 58.409 -3.300 RESID 34 (E): CB 32.709 32.709 28.781 3.928 RESID 34 (E): H 8.665 8.665 7.396 1.269 RESID 35 (G): N 109.243 109.243 105.940 3.303 RESID 35 (G): CA 45.970 45.970 45.946 0.025 RESID 35 (G): H 8.478 8.478 7.742 0.736 RESID 36 (I): N 120.726 120.726 120.337 0.389 RESID 36 (I): HA 4.348 4.348 3.889 0.459 RESID 36 (I): CA 57.631 57.631 63.329 -5.698 RESID 36 (I): CB 40.385 40.385 37.791 2.594 RESID 36 (I): H 6.114 6.114 7.630 -1.516 RESID 37 (P): HA 4.606 4.606 4.232 0.374 RESID 37 (P): CA 61.558 61.558 63.293 -1.735 RESID 37 (P): CB 31.759 31.759 30.785 0.974 RESID 38 (P): HA 4.097 4.097 4.466 -0.369 RESID 38 (P): CA 66.022 66.022 62.989 3.033 RESID 38 (P): CB 32.892 32.892 32.049 0.843 RESID 39 (D): N 113.783 113.783 120.628 -6.845 RESID 39 (D): HA 4.394 4.394 4.413 -0.019 RESID 39 (D): CA 55.609 55.609 54.159 1.450 RESID 39 (D): CB 39.411 39.411 38.030 1.381 RESID 39 (D): H 8.512 8.512 8.436 0.076 N HA C CA CB H RESID 24 (E): ----- -0.327 ----- -0.016 -0.988 ----- RESID 25 (N): 5.460 0.004 ----- -0.264 0.730 -0.596 RESID 26 (V): 4.493 -0.441 ----- 2.401 -0.774 0.017 RESID 27 (K): 0.775 0.348 ----- 1.144 1.798 1.170 RESID 28 (A): 1.108 -0.063 ----- 0.517 -0.725 0.072 RESID 29 (K): 1.566 0.216 ----- 0.130 1.258 0.333 RESID 30 (I): 0.998 -0.534 ----- 2.491 -1.867 0.003 RESID 31 (Q): 4.581 -0.233 ----- 1.394 -1.595 0.236 RESID 32 (D): 0.385 -0.025 ----- -0.424 -0.186 -0.462 RESID 33 (K): -2.992 0.175 ----- -1.142 2.038 -0.194 RESID 34 (E): -7.377 0.825 ----- -3.300 3.928 1.269 RESID 35 (G): 3.303 ----- ----- 0.025 ----- 0.736 RESID 36 (I): 0.389 0.459 ----- -5.698 2.594 -1.516 RESID 37 (P): ----- 0.374 ----- -1.735 0.974 ----- RESID 38 (P): ----- -0.369 ----- 3.033 0.843 ----- RESID 39 (D): -6.845 -0.019 ----- 1.450 1.381 0.076 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 14 Average Difference: -0.518 +/- 3.882 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 18 Average Difference: -0.026 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.097 ppm Count: 17 Average Difference: -0.011 +/- 2.162 ppm DATA CS_STAT_INFO CB RMS: 1.957 ppm Count: 16 Average Difference: -0.324 +/- 1.994 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 14 Average Difference: -0.122 +/- 0.719 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 117.123 4.549 RESID 23 (I): HA 3.620 3.620 4.532 -0.912 RESID 23 (I): CA 62.149 62.149 61.174 0.975 RESID 23 (I): CB 34.389 34.389 38.916 -4.527 RESID 23 (I): H 8.504 8.504 8.232 0.272 RESID 24 (E): HA 3.879 3.879 4.294 -0.415 RESID 24 (E): CA 60.225 60.225 59.529 0.696 RESID 24 (E): CB 28.328 28.328 29.460 -1.132 RESID 25 (N): N 121.465 121.465 117.111 4.354 RESID 25 (N): HA 4.505 4.505 4.221 0.284 RESID 25 (N): CA 56.035 56.035 56.273 -0.237 RESID 25 (N): CB 38.329 38.329 37.684 0.645 RESID 25 (N): H 7.903 7.903 8.505 -0.602 RESID 26 (V): N 122.565 122.565 118.915 3.650 RESID 26 (V): HA 3.367 3.367 3.754 -0.387 RESID 26 (V): CA 67.668 67.668 66.090 1.578 RESID 26 (V): CB 30.877 30.877 31.712 -0.835 RESID 26 (V): H 8.103 8.103 8.143 -0.040 RESID 27 (K): N 119.302 119.302 118.297 1.005 RESID 27 (K): HA 4.558 4.558 4.250 0.308 RESID 27 (K): CA 59.265 59.265 57.666 1.599 RESID 27 (K): CB 33.713 33.713 31.565 2.148 RESID 27 (K): H 8.509 8.509 7.382 1.127 RESID 28 (A): N 123.716 123.716 123.381 0.335 RESID 28 (A): HA 4.136 4.136 4.328 -0.192 RESID 28 (A): CA 55.340 55.340 54.420 0.920 RESID 28 (A): CB 17.788 17.788 18.347 -0.559 RESID 28 (A): H 7.961 7.961 7.061 0.900 RESID 29 (K): N 120.704 120.704 119.544 1.160 RESID 29 (K): HA 4.178 4.178 3.972 0.206 RESID 29 (K): CA 59.619 59.619 59.484 0.135 RESID 29 (K): CB 33.293 33.293 31.983 1.310 RESID 29 (K): H 7.884 7.884 7.774 0.110 RESID 30 (I): N 121.823 121.823 121.153 0.670 RESID 30 (I): HA 3.480 3.480 3.903 -0.423 RESID 30 (I): CA 66.081 66.081 63.962 2.119 RESID 30 (I): CB 36.871 36.871 38.389 -1.518 RESID 30 (I): H 8.245 8.245 8.009 0.236 RESID 31 (Q): N 123.747 123.747 116.749 6.998 RESID 31 (Q): HA 3.793 3.793 4.133 -0.340 RESID 31 (Q): CA 59.982 59.982 55.461 4.521 RESID 31 (Q): CB 27.649 27.649 28.469 -0.820 RESID 31 (Q): H 8.502 8.502 8.229 0.273 RESID 32 (D): N 120.236 120.236 119.543 0.693 RESID 32 (D): HA 4.312 4.312 4.748 -0.436 RESID 32 (D): CA 57.220 57.220 55.810 1.410 RESID 32 (D): CB 40.536 40.536 41.712 -1.176 RESID 32 (D): H 8.071 8.071 7.874 0.197 RESID 33 (K): N 115.876 115.876 116.872 -0.996 RESID 33 (K): HA 4.296 4.296 4.357 -0.062 RESID 33 (K): CA 58.018 58.018 57.613 0.405 RESID 33 (K): CB 34.135 34.135 32.625 1.510 RESID 33 (K): H 7.445 7.445 7.781 -0.336 RESID 34 (E): N 114.203 114.203 120.887 -6.684 RESID 34 (E): HA 4.603 4.603 3.824 0.779 RESID 34 (E): CA 55.109 55.109 58.996 -3.887 RESID 34 (E): CB 32.709 32.709 29.331 3.378 RESID 34 (E): H 8.665 8.665 7.956 0.709 RESID 35 (G): N 109.243 109.243 106.087 3.156 RESID 35 (G): CA 45.970 45.970 46.430 -0.460 RESID 35 (G): H 8.478 8.478 8.432 0.046 RESID 36 (I): N 120.726 120.726 121.262 -0.536 RESID 36 (I): HA 4.348 4.348 4.216 0.132 RESID 36 (I): CA 57.631 57.631 61.508 -3.877 RESID 36 (I): CB 40.385 40.385 36.575 3.810 RESID 36 (I): H 6.114 6.114 7.263 -1.149 RESID 37 (P): HA 4.606 4.606 4.633 -0.027 RESID 37 (P): CA 61.558 61.558 63.288 -1.730 RESID 37 (P): CB 31.759 31.759 33.346 -1.587 RESID 38 (P): HA 4.097 4.097 4.494 -0.397 RESID 38 (P): CA 66.022 66.022 63.243 2.779 RESID 38 (P): CB 32.892 32.892 32.992 -0.100 RESID 39 (D): N 113.783 113.783 118.514 -4.731 RESID 39 (D): HA 4.394 4.394 4.446 -0.052 RESID 39 (D): CA 55.609 55.609 55.445 0.164 RESID 39 (D): CB 39.411 39.411 38.500 0.911 RESID 39 (D): H 8.512 8.512 8.480 0.032 N HA C CA CB H RESID 24 (E): ----- -0.415 ----- 0.696 -1.132 ----- RESID 25 (N): 4.354 0.284 ----- -0.237 0.645 -0.602 RESID 26 (V): 3.650 -0.387 ----- 1.578 -0.835 -0.040 RESID 27 (K): 1.005 0.308 ----- 1.599 2.148 1.127 RESID 28 (A): 0.335 -0.192 ----- 0.920 -0.559 0.900 RESID 29 (K): 1.160 0.206 ----- 0.135 1.310 0.110 RESID 30 (I): 0.670 -0.423 ----- 2.119 -1.518 0.236 RESID 31 (Q): 6.998 -0.340 ----- 4.521 -0.820 0.273 RESID 32 (D): 0.693 -0.436 ----- 1.410 -1.176 0.197 RESID 33 (K): -0.996 -0.062 ----- 0.405 1.510 -0.336 RESID 34 (E): -6.684 0.779 ----- -3.887 3.378 0.709 RESID 35 (G): 3.156 ----- ----- -0.460 ----- 0.046 RESID 36 (I): -0.536 0.132 ----- -3.877 3.810 -1.149 RESID 37 (P): ----- -0.027 ----- -1.730 -1.587 ----- RESID 38 (P): ----- -0.397 ----- 2.779 -0.100 ----- RESID 39 (D): -4.731 -0.052 ----- 0.164 0.911 0.032 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 14 Average Difference: -0.973 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 18 Average Difference: 0.096 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.108 ppm Count: 17 Average Difference: -0.418 +/- 2.130 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 16 Average Difference: -0.091 +/- 2.087 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 14 Average Difference: -0.127 +/- 0.583 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 117.500 4.172 RESID 23 (I): HA 3.620 3.620 4.263 -0.643 RESID 23 (I): CA 62.149 62.149 60.784 1.365 RESID 23 (I): CB 34.389 34.389 38.273 -3.884 RESID 23 (I): H 8.504 8.504 8.013 0.491 RESID 24 (E): HA 3.879 3.879 4.438 -0.559 RESID 24 (E): CA 60.225 60.225 58.853 1.372 RESID 24 (E): CB 28.328 28.328 29.890 -1.562 RESID 25 (N): N 121.465 121.465 115.945 5.520 RESID 25 (N): HA 4.505 4.505 4.408 0.097 RESID 25 (N): CA 56.035 56.035 55.084 0.951 RESID 25 (N): CB 38.329 38.329 38.414 -0.086 RESID 25 (N): H 7.903 7.903 8.131 -0.228 RESID 26 (V): N 122.565 122.565 119.596 2.969 RESID 26 (V): HA 3.367 3.367 3.785 -0.418 RESID 26 (V): CA 67.668 67.668 65.823 1.845 RESID 26 (V): CB 30.877 30.877 31.977 -1.101 RESID 26 (V): H 8.103 8.103 7.831 0.272 RESID 27 (K): N 119.302 119.302 117.919 1.383 RESID 27 (K): HA 4.558 4.558 4.244 0.314 RESID 27 (K): CA 59.265 59.265 57.899 1.366 RESID 27 (K): CB 33.713 33.713 31.506 2.207 RESID 27 (K): H 8.509 8.509 7.502 1.007 RESID 28 (A): N 123.716 123.716 123.124 0.592 RESID 28 (A): HA 4.136 4.136 4.353 -0.217 RESID 28 (A): CA 55.340 55.340 54.446 0.894 RESID 28 (A): CB 17.788 17.788 18.383 -0.595 RESID 28 (A): H 7.961 7.961 7.371 0.590 RESID 29 (K): N 120.704 120.704 119.393 1.311 RESID 29 (K): HA 4.178 4.178 3.958 0.220 RESID 29 (K): CA 59.619 59.619 59.460 0.159 RESID 29 (K): CB 33.293 33.293 32.031 1.262 RESID 29 (K): H 7.884 7.884 7.594 0.290 RESID 30 (I): N 121.823 121.823 121.487 0.336 RESID 30 (I): HA 3.480 3.480 3.997 -0.517 RESID 30 (I): CA 66.081 66.081 63.501 2.580 RESID 30 (I): CB 36.871 36.871 38.340 -1.470 RESID 30 (I): H 8.245 8.245 8.012 0.233 RESID 31 (Q): N 123.747 123.747 119.123 4.624 RESID 31 (Q): HA 3.793 3.793 3.697 0.096 RESID 31 (Q): CA 59.982 59.982 59.874 0.108 RESID 31 (Q): CB 27.649 27.649 28.724 -1.075 RESID 31 (Q): H 8.502 8.502 8.505 -0.003 RESID 32 (D): N 120.236 120.236 118.083 2.153 RESID 32 (D): HA 4.312 4.312 4.411 -0.099 RESID 32 (D): CA 57.220 57.220 56.873 0.347 RESID 32 (D): CB 40.536 40.536 40.883 -0.347 RESID 32 (D): H 8.071 8.071 7.651 0.420 RESID 33 (K): N 115.876 115.876 119.779 -3.903 RESID 33 (K): HA 4.296 4.296 4.117 0.179 RESID 33 (K): CA 58.018 58.018 59.245 -1.227 RESID 33 (K): CB 34.135 34.135 32.986 1.149 RESID 33 (K): H 7.445 7.445 7.430 0.015 RESID 34 (E): N 114.203 114.203 120.171 -5.968 RESID 34 (E): HA 4.603 4.603 3.747 0.856 RESID 34 (E): CA 55.109 55.109 58.467 -3.358 RESID 34 (E): CB 32.709 32.709 28.013 4.696 RESID 34 (E): H 8.665 8.665 8.108 0.557 RESID 35 (G): N 109.243 109.243 106.303 2.940 RESID 35 (G): CA 45.970 45.970 45.999 -0.029 RESID 35 (G): H 8.478 8.478 7.411 1.067 RESID 36 (I): N 120.726 120.726 120.181 0.545 RESID 36 (I): HA 4.348 4.348 3.894 0.454 RESID 36 (I): CA 57.631 57.631 63.110 -5.479 RESID 36 (I): CB 40.385 40.385 37.999 2.386 RESID 36 (I): H 6.114 6.114 7.556 -1.442 RESID 37 (P): HA 4.606 4.606 4.275 0.331 RESID 37 (P): CA 61.558 61.558 63.832 -2.274 RESID 37 (P): CB 31.759 31.759 32.313 -0.554 RESID 38 (P): HA 4.097 4.097 4.302 -0.205 RESID 38 (P): CA 66.022 66.022 63.896 2.126 RESID 38 (P): CB 32.892 32.892 32.485 0.407 RESID 39 (D): N 113.783 113.783 120.764 -6.981 RESID 39 (D): HA 4.394 4.394 4.596 -0.202 RESID 39 (D): CA 55.609 55.609 55.519 0.090 RESID 39 (D): CB 39.411 39.411 41.223 -1.812 RESID 39 (D): H 8.512 8.512 8.623 -0.111 N HA C CA CB H RESID 24 (E): ----- -0.559 ----- 1.372 -1.562 ----- RESID 25 (N): 5.520 0.097 ----- 0.951 -0.086 -0.228 RESID 26 (V): 2.969 -0.418 ----- 1.845 -1.101 0.272 RESID 27 (K): 1.383 0.314 ----- 1.366 2.207 1.007 RESID 28 (A): 0.592 -0.217 ----- 0.894 -0.595 0.590 RESID 29 (K): 1.311 0.220 ----- 0.159 1.262 0.290 RESID 30 (I): 0.336 -0.517 ----- 2.580 -1.470 0.233 RESID 31 (Q): 4.624 0.096 ----- 0.108 -1.075 -0.003 RESID 32 (D): 2.153 -0.099 ----- 0.347 -0.347 0.420 RESID 33 (K): -3.903 0.179 ----- -1.227 1.149 0.015 RESID 34 (E): -5.968 0.856 ----- -3.358 4.696 0.557 RESID 35 (G): 2.940 ----- ----- -0.029 ----- 1.067 RESID 36 (I): 0.545 0.454 ----- -5.479 2.386 -1.442 RESID 37 (P): ----- 0.331 ----- -2.274 -0.554 ----- RESID 38 (P): ----- -0.205 ----- 2.126 0.407 ----- RESID 39 (D): -6.981 -0.202 ----- 0.090 -1.812 -0.111 DATA CS_STAT_INFO N RMS: 3.735 ppm Count: 14 Average Difference: -0.692 +/- 3.809 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 18 Average Difference: -0.019 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.030 ppm Count: 17 Average Difference: -0.049 +/- 2.092 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 16 Average Difference: 0.024 +/- 2.030 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 14 Average Difference: -0.226 +/- 0.612 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.005 0.667 RESID 23 (I): HA 3.620 3.620 4.224 -0.605 RESID 23 (I): CA 62.149 62.149 62.154 -0.005 RESID 23 (I): CB 34.389 34.389 38.026 -3.636 RESID 23 (I): H 8.504 8.504 7.818 0.686 RESID 24 (E): HA 3.879 3.879 4.091 -0.212 RESID 24 (E): CA 60.225 60.225 60.589 -0.364 RESID 24 (E): CB 28.328 28.328 29.473 -1.145 RESID 25 (N): N 121.465 121.465 117.774 3.691 RESID 25 (N): HA 4.505 4.505 4.525 -0.020 RESID 25 (N): CA 56.035 56.035 56.848 -0.813 RESID 25 (N): CB 38.329 38.329 37.425 0.904 RESID 25 (N): H 7.903 7.903 8.748 -0.845 RESID 26 (V): N 122.565 122.565 119.614 2.951 RESID 26 (V): HA 3.367 3.367 4.002 -0.635 RESID 26 (V): CA 67.668 67.668 65.664 2.004 RESID 26 (V): CB 30.877 30.877 31.490 -0.613 RESID 26 (V): H 8.103 8.103 8.355 -0.252 RESID 27 (K): N 119.302 119.302 119.280 0.022 RESID 27 (K): HA 4.558 4.558 4.297 0.261 RESID 27 (K): CA 59.265 59.265 58.723 0.542 RESID 27 (K): CB 33.713 33.713 32.786 0.927 RESID 27 (K): H 8.509 8.509 7.740 0.769 RESID 28 (A): N 123.716 123.716 123.199 0.517 RESID 28 (A): HA 4.136 4.136 4.087 0.049 RESID 28 (A): CA 55.340 55.340 55.684 -0.345 RESID 28 (A): CB 17.788 17.788 18.812 -1.024 RESID 28 (A): H 7.961 7.961 8.838 -0.877 RESID 29 (K): N 120.704 120.704 118.943 1.761 RESID 29 (K): HA 4.178 4.178 4.021 0.157 RESID 29 (K): CA 59.619 59.619 59.426 0.193 RESID 29 (K): CB 33.293 33.293 31.773 1.520 RESID 29 (K): H 7.884 7.884 8.050 -0.166 RESID 30 (I): N 121.823 121.823 120.124 1.699 RESID 30 (I): HA 3.480 3.480 3.990 -0.510 RESID 30 (I): CA 66.081 66.081 62.827 3.254 RESID 30 (I): CB 36.871 36.871 38.056 -1.185 RESID 30 (I): H 8.245 8.245 7.479 0.766 RESID 31 (Q): N 123.747 123.747 119.462 4.285 RESID 31 (Q): HA 3.793 3.793 3.391 0.402 RESID 31 (Q): CA 59.982 59.982 57.891 2.091 RESID 31 (Q): CB 27.649 27.649 29.029 -1.379 RESID 31 (Q): H 8.502 8.502 8.064 0.438 RESID 32 (D): N 120.236 120.236 119.907 0.329 RESID 32 (D): HA 4.312 4.312 4.560 -0.248 RESID 32 (D): CA 57.220 57.220 56.820 0.400 RESID 32 (D): CB 40.536 40.536 40.822 -0.286 RESID 32 (D): H 8.071 8.071 8.036 0.035 RESID 33 (K): N 115.876 115.876 119.782 -3.906 RESID 33 (K): HA 4.296 4.296 4.056 0.240 RESID 33 (K): CA 58.018 58.018 59.685 -1.667 RESID 33 (K): CB 34.135 34.135 32.635 1.500 RESID 33 (K): H 7.445 7.445 7.604 -0.159 RESID 34 (E): N 114.203 114.203 121.892 -7.689 RESID 34 (E): HA 4.603 4.603 3.842 0.761 RESID 34 (E): CA 55.109 55.109 58.669 -3.560 RESID 34 (E): CB 32.709 32.709 28.794 3.915 RESID 34 (E): H 8.665 8.665 7.565 1.100 RESID 35 (G): N 109.243 109.243 105.350 3.893 RESID 35 (G): CA 45.970 45.970 44.062 1.908 RESID 35 (G): H 8.478 8.478 7.549 0.929 RESID 36 (I): N 120.726 120.726 121.686 -0.960 RESID 36 (I): HA 4.348 4.348 4.242 0.106 RESID 36 (I): CA 57.631 57.631 62.062 -4.431 RESID 36 (I): CB 40.385 40.385 38.849 1.536 RESID 36 (I): H 6.114 6.114 7.937 -1.823 RESID 37 (P): HA 4.606 4.606 4.047 0.559 RESID 37 (P): CA 61.558 61.558 63.773 -2.215 RESID 37 (P): CB 31.759 31.759 30.098 1.661 RESID 38 (P): HA 4.097 4.097 4.410 -0.313 RESID 38 (P): CA 66.022 66.022 62.847 3.175 RESID 38 (P): CB 32.892 32.892 31.654 1.238 RESID 39 (D): N 113.783 113.783 119.633 -5.850 RESID 39 (D): HA 4.394 4.394 4.485 -0.091 RESID 39 (D): CA 55.609 55.609 53.898 1.711 RESID 39 (D): CB 39.411 39.411 40.671 -1.260 RESID 39 (D): H 8.512 8.512 7.818 0.694 N HA C CA CB H RESID 24 (E): ----- -0.212 ----- -0.364 -1.145 ----- RESID 25 (N): 3.691 -0.020 ----- -0.813 0.904 -0.845 RESID 26 (V): 2.951 -0.635 ----- 2.004 -0.613 -0.252 RESID 27 (K): 0.022 0.261 ----- 0.542 0.927 0.769 RESID 28 (A): 0.517 0.049 ----- -0.345 -1.024 -0.877 RESID 29 (K): 1.761 0.157 ----- 0.193 1.520 -0.166 RESID 30 (I): 1.699 -0.510 ----- 3.254 -1.185 0.766 RESID 31 (Q): 4.285 0.402 ----- 2.091 -1.379 0.438 RESID 32 (D): 0.329 -0.248 ----- 0.400 -0.286 0.035 RESID 33 (K): -3.906 0.240 ----- -1.667 1.500 -0.159 RESID 34 (E): -7.689 0.761 ----- -3.560 3.915 1.100 RESID 35 (G): 3.893 ----- ----- 1.908 ----- 0.929 RESID 36 (I): -0.960 0.106 ----- -4.431 1.536 -1.823 RESID 37 (P): ----- 0.559 ----- -2.215 1.661 ----- RESID 38 (P): ----- -0.313 ----- 3.175 1.238 ----- RESID 39 (D): -5.850 -0.091 ----- 1.711 -1.260 0.694 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 14 Average Difference: -0.101 +/- 3.638 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 18 Average Difference: -0.009 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.129 ppm Count: 17 Average Difference: -0.111 +/- 2.191 ppm DATA CS_STAT_INFO CB RMS: 1.753 ppm Count: 16 Average Difference: -0.167 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.816 ppm Count: 14 Average Difference: -0.092 +/- 0.841 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.980 -0.308 RESID 23 (I): HA 3.620 3.620 3.965 -0.345 RESID 23 (I): CA 62.149 62.149 63.939 -1.790 RESID 23 (I): CB 34.389 34.389 37.779 -3.390 RESID 23 (I): H 8.504 8.504 8.498 0.006 RESID 24 (E): HA 3.879 3.879 4.073 -0.194 RESID 24 (E): CA 60.225 60.225 59.083 1.142 RESID 24 (E): CB 28.328 28.328 28.902 -0.574 RESID 25 (N): N 121.465 121.465 118.708 2.757 RESID 25 (N): HA 4.505 4.505 4.473 0.032 RESID 25 (N): CA 56.035 56.035 55.354 0.681 RESID 25 (N): CB 38.329 38.329 37.437 0.892 RESID 25 (N): H 7.903 7.903 8.158 -0.255 RESID 26 (V): N 122.565 122.565 119.978 2.587 RESID 26 (V): HA 3.367 3.367 3.914 -0.547 RESID 26 (V): CA 67.668 67.668 65.026 2.642 RESID 26 (V): CB 30.877 30.877 31.985 -1.109 RESID 26 (V): H 8.103 8.103 7.903 0.200 RESID 27 (K): N 119.302 119.302 120.473 -1.171 RESID 27 (K): HA 4.558 4.558 4.079 0.479 RESID 27 (K): CA 59.265 59.265 59.010 0.256 RESID 27 (K): CB 33.713 33.713 32.639 1.074 RESID 27 (K): H 8.509 8.509 7.958 0.551 RESID 28 (A): N 123.716 123.716 121.718 1.998 RESID 28 (A): HA 4.136 4.136 4.082 0.054 RESID 28 (A): CA 55.340 55.340 55.252 0.088 RESID 28 (A): CB 17.788 17.788 18.798 -1.010 RESID 28 (A): H 7.961 7.961 7.959 0.002 RESID 29 (K): N 120.704 120.704 118.648 2.056 RESID 29 (K): HA 4.178 4.178 3.973 0.205 RESID 29 (K): CA 59.619 59.619 59.438 0.181 RESID 29 (K): CB 33.293 33.293 32.044 1.250 RESID 29 (K): H 7.884 7.884 7.755 0.129 RESID 30 (I): N 121.823 121.823 119.892 1.931 RESID 30 (I): HA 3.480 3.480 3.813 -0.333 RESID 30 (I): CA 66.081 66.081 63.034 3.047 RESID 30 (I): CB 36.871 36.871 37.801 -0.930 RESID 30 (I): H 8.245 8.245 7.551 0.694 RESID 31 (Q): N 123.747 123.747 118.408 5.339 RESID 31 (Q): HA 3.793 3.793 3.363 0.430 RESID 31 (Q): CA 59.982 59.982 58.069 1.913 RESID 31 (Q): CB 27.649 27.649 28.826 -1.177 RESID 31 (Q): H 8.502 8.502 7.881 0.621 RESID 32 (D): N 120.236 120.236 118.593 1.643 RESID 32 (D): HA 4.312 4.312 4.495 -0.183 RESID 32 (D): CA 57.220 57.220 57.359 -0.139 RESID 32 (D): CB 40.536 40.536 40.681 -0.145 RESID 32 (D): H 8.071 8.071 7.784 0.287 RESID 33 (K): N 115.876 115.876 116.564 -0.688 RESID 33 (K): HA 4.296 4.296 4.270 0.026 RESID 33 (K): CA 58.018 58.018 58.034 -0.016 RESID 33 (K): CB 34.135 34.135 32.737 1.398 RESID 33 (K): H 7.445 7.445 7.324 0.121 RESID 34 (E): N 114.203 114.203 120.528 -6.325 RESID 34 (E): HA 4.603 4.603 3.645 0.958 RESID 34 (E): CA 55.109 55.109 58.171 -3.062 RESID 34 (E): CB 32.709 32.709 28.785 3.924 RESID 34 (E): H 8.665 8.665 7.125 1.540 RESID 35 (G): N 109.243 109.243 106.193 3.050 RESID 35 (G): CA 45.970 45.970 46.492 -0.522 RESID 35 (G): H 8.478 8.478 7.311 1.167 RESID 36 (I): N 120.726 120.726 120.060 0.666 RESID 36 (I): HA 4.348 4.348 4.393 -0.045 RESID 36 (I): CA 57.631 57.631 60.154 -2.523 RESID 36 (I): CB 40.385 40.385 37.834 2.551 RESID 36 (I): H 6.114 6.114 7.480 -1.366 RESID 37 (P): HA 4.606 4.606 4.381 0.225 RESID 37 (P): CA 61.558 61.558 62.896 -1.338 RESID 37 (P): CB 31.759 31.759 31.802 -0.042 RESID 38 (P): HA 4.097 4.097 4.064 0.033 RESID 38 (P): CA 66.022 66.022 64.770 1.252 RESID 38 (P): CB 32.892 32.892 30.710 2.182 RESID 39 (D): N 113.783 113.783 118.479 -4.696 RESID 39 (D): HA 4.394 4.394 4.740 -0.346 RESID 39 (D): CA 55.609 55.609 54.723 0.886 RESID 39 (D): CB 39.411 39.411 41.922 -2.510 RESID 39 (D): H 8.512 8.512 7.852 0.660 N HA C CA CB H RESID 24 (E): ----- -0.194 ----- 1.142 -0.574 ----- RESID 25 (N): 2.757 0.032 ----- 0.681 0.892 -0.255 RESID 26 (V): 2.587 -0.547 ----- 2.642 -1.109 0.200 RESID 27 (K): -1.171 0.479 ----- 0.256 1.074 0.551 RESID 28 (A): 1.998 0.054 ----- 0.088 -1.010 0.002 RESID 29 (K): 2.056 0.205 ----- 0.181 1.250 0.129 RESID 30 (I): 1.931 -0.333 ----- 3.047 -0.930 0.694 RESID 31 (Q): 5.339 0.430 ----- 1.913 -1.177 0.621 RESID 32 (D): 1.643 -0.183 ----- -0.139 -0.145 0.287 RESID 33 (K): -0.688 0.026 ----- -0.016 1.398 0.121 RESID 34 (E): -6.325 0.958 ----- -3.062 3.924 1.540 RESID 35 (G): 3.050 ----- ----- -0.522 ----- 1.167 RESID 36 (I): 0.666 -0.045 ----- -2.523 2.551 -1.366 RESID 37 (P): ----- 0.225 ----- -1.338 -0.042 ----- RESID 38 (P): ----- 0.033 ----- 1.252 2.182 ----- RESID 39 (D): -4.696 -0.346 ----- 0.886 -2.510 0.660 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 14 Average Difference: -0.631 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 18 Average Difference: -0.061 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.630 ppm Count: 17 Average Difference: -0.159 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 16 Average Difference: -0.149 +/- 1.905 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 14 Average Difference: -0.311 +/- 0.683 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 122.064 -0.392 RESID 23 (I): HA 3.620 3.620 4.084 -0.464 RESID 23 (I): CA 62.149 62.149 61.419 0.730 RESID 23 (I): CB 34.389 34.389 38.414 -4.025 RESID 23 (I): H 8.504 8.504 8.022 0.482 RESID 24 (E): HA 3.879 3.879 4.047 -0.168 RESID 24 (E): CA 60.225 60.225 59.013 1.212 RESID 24 (E): CB 28.328 28.328 30.253 -1.925 RESID 25 (N): N 121.465 121.465 117.996 3.469 RESID 25 (N): HA 4.505 4.505 4.488 0.017 RESID 25 (N): CA 56.035 56.035 56.095 -0.060 RESID 25 (N): CB 38.329 38.329 37.565 0.764 RESID 25 (N): H 7.903 7.903 8.479 -0.576 RESID 26 (V): N 122.565 122.565 119.560 3.005 RESID 26 (V): HA 3.367 3.367 3.808 -0.441 RESID 26 (V): CA 67.668 67.668 65.276 2.392 RESID 26 (V): CB 30.877 30.877 31.593 -0.716 RESID 26 (V): H 8.103 8.103 8.155 -0.052 RESID 27 (K): N 119.302 119.302 118.107 1.195 RESID 27 (K): HA 4.558 4.558 4.273 0.285 RESID 27 (K): CA 59.265 59.265 57.532 1.733 RESID 27 (K): CB 33.713 33.713 32.002 1.712 RESID 27 (K): H 8.509 8.509 7.228 1.281 RESID 28 (A): N 123.716 123.716 123.101 0.615 RESID 28 (A): HA 4.136 4.136 4.145 -0.009 RESID 28 (A): CA 55.340 55.340 55.075 0.265 RESID 28 (A): CB 17.788 17.788 18.750 -0.962 RESID 28 (A): H 7.961 7.961 7.617 0.344 RESID 29 (K): N 120.704 120.704 118.703 2.001 RESID 29 (K): HA 4.178 4.178 3.992 0.186 RESID 29 (K): CA 59.619 59.619 59.742 -0.124 RESID 29 (K): CB 33.293 33.293 32.194 1.099 RESID 29 (K): H 7.884 7.884 8.189 -0.305 RESID 30 (I): N 121.823 121.823 120.705 1.118 RESID 30 (I): HA 3.480 3.480 4.078 -0.598 RESID 30 (I): CA 66.081 66.081 62.862 3.219 RESID 30 (I): CB 36.871 36.871 38.353 -1.482 RESID 30 (I): H 8.245 8.245 7.674 0.571 RESID 31 (Q): N 123.747 123.747 120.581 3.166 RESID 31 (Q): HA 3.793 3.793 3.576 0.217 RESID 31 (Q): CA 59.982 59.982 59.982 -0.000 RESID 31 (Q): CB 27.649 27.649 28.802 -1.153 RESID 31 (Q): H 8.502 8.502 8.451 0.051 RESID 32 (D): N 120.236 120.236 118.885 1.351 RESID 32 (D): HA 4.312 4.312 4.277 0.035 RESID 32 (D): CA 57.220 57.220 57.412 -0.192 RESID 32 (D): CB 40.536 40.536 40.734 -0.198 RESID 32 (D): H 8.071 8.071 7.912 0.159 RESID 33 (K): N 115.876 115.876 118.269 -2.393 RESID 33 (K): HA 4.296 4.296 4.058 0.238 RESID 33 (K): CA 58.018 58.018 58.655 -0.637 RESID 33 (K): CB 34.135 34.135 32.819 1.316 RESID 33 (K): H 7.445 7.445 7.356 0.089 RESID 34 (E): N 114.203 114.203 121.684 -7.481 RESID 34 (E): HA 4.603 4.603 3.646 0.957 RESID 34 (E): CA 55.109 55.109 58.861 -3.752 RESID 34 (E): CB 32.709 32.709 28.672 4.037 RESID 34 (E): H 8.665 8.665 7.862 0.803 RESID 35 (G): N 109.243 109.243 106.885 2.358 RESID 35 (G): CA 45.970 45.970 46.230 -0.260 RESID 35 (G): H 8.478 8.478 8.004 0.474 RESID 36 (I): N 120.726 120.726 118.558 2.168 RESID 36 (I): HA 4.348 4.348 3.957 0.391 RESID 36 (I): CA 57.631 57.631 62.600 -4.969 RESID 36 (I): CB 40.385 40.385 37.620 2.765 RESID 36 (I): H 6.114 6.114 7.501 -1.387 RESID 37 (P): HA 4.606 4.606 4.244 0.362 RESID 37 (P): CA 61.558 61.558 63.706 -2.148 RESID 37 (P): CB 31.759 31.759 32.090 -0.331 RESID 38 (P): HA 4.097 4.097 4.202 -0.105 RESID 38 (P): CA 66.022 66.022 64.325 1.698 RESID 38 (P): CB 32.892 32.892 30.843 2.050 RESID 39 (D): N 113.783 113.783 118.597 -4.814 RESID 39 (D): HA 4.394 4.394 4.497 -0.103 RESID 39 (D): CA 55.609 55.609 55.715 -0.106 RESID 39 (D): CB 39.411 39.411 41.059 -1.648 RESID 39 (D): H 8.512 8.512 8.154 0.358 N HA C CA CB H RESID 24 (E): ----- -0.168 ----- 1.212 -1.925 ----- RESID 25 (N): 3.469 0.017 ----- -0.060 0.764 -0.576 RESID 26 (V): 3.005 -0.441 ----- 2.392 -0.716 -0.052 RESID 27 (K): 1.195 0.285 ----- 1.733 1.712 1.281 RESID 28 (A): 0.615 -0.009 ----- 0.265 -0.962 0.344 RESID 29 (K): 2.001 0.186 ----- -0.124 1.099 -0.305 RESID 30 (I): 1.118 -0.598 ----- 3.219 -1.482 0.571 RESID 31 (Q): 3.166 0.217 ----- -0.000 -1.153 0.051 RESID 32 (D): 1.351 0.035 ----- -0.192 -0.198 0.159 RESID 33 (K): -2.393 0.238 ----- -0.637 1.316 0.089 RESID 34 (E): -7.481 0.957 ----- -3.752 4.037 0.803 RESID 35 (G): 2.358 ----- ----- -0.260 ----- 0.474 RESID 36 (I): 2.168 0.391 ----- -4.969 2.765 -1.387 RESID 37 (P): ----- 0.362 ----- -2.148 -0.331 ----- RESID 38 (P): ----- -0.105 ----- 1.698 2.050 ----- RESID 39 (D): -4.814 -0.103 ----- -0.106 -1.648 0.358 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 14 Average Difference: -0.383 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 18 Average Difference: -0.094 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 17 Average Difference: 0.059 +/- 2.060 ppm DATA CS_STAT_INFO CB RMS: 1.974 ppm Count: 16 Average Difference: -0.081 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 14 Average Difference: -0.164 +/- 0.640 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 123.622 -1.950 RESID 23 (I): HA 3.620 3.620 4.288 -0.668 RESID 23 (I): CA 62.149 62.149 61.092 1.057 RESID 23 (I): CB 34.389 34.389 38.143 -3.754 RESID 23 (I): H 8.504 8.504 8.431 0.073 RESID 24 (E): HA 3.879 3.879 3.995 -0.116 RESID 24 (E): CA 60.225 60.225 59.270 0.955 RESID 24 (E): CB 28.328 28.328 29.791 -1.463 RESID 25 (N): N 121.465 121.465 117.054 4.411 RESID 25 (N): HA 4.505 4.505 4.634 -0.129 RESID 25 (N): CA 56.035 56.035 56.195 -0.160 RESID 25 (N): CB 38.329 38.329 38.410 -0.082 RESID 25 (N): H 7.903 7.903 8.477 -0.574 RESID 26 (V): N 122.565 122.565 120.326 2.239 RESID 26 (V): HA 3.367 3.367 4.008 -0.641 RESID 26 (V): CA 67.668 67.668 65.543 2.125 RESID 26 (V): CB 30.877 30.877 31.838 -0.961 RESID 26 (V): H 8.103 8.103 8.351 -0.248 RESID 27 (K): N 119.302 119.302 121.901 -2.599 RESID 27 (K): HA 4.558 4.558 3.777 0.781 RESID 27 (K): CA 59.265 59.265 58.789 0.476 RESID 27 (K): CB 33.713 33.713 32.424 1.289 RESID 27 (K): H 8.509 8.509 8.352 0.157 RESID 28 (A): N 123.716 123.716 121.498 2.218 RESID 28 (A): HA 4.136 4.136 4.205 -0.069 RESID 28 (A): CA 55.340 55.340 55.922 -0.582 RESID 28 (A): CB 17.788 17.788 17.969 -0.181 RESID 28 (A): H 7.961 7.961 8.293 -0.332 RESID 29 (K): N 120.704 120.704 119.331 1.373 RESID 29 (K): HA 4.178 4.178 4.052 0.126 RESID 29 (K): CA 59.619 59.619 59.028 0.591 RESID 29 (K): CB 33.293 33.293 32.008 1.285 RESID 29 (K): H 7.884 7.884 7.912 -0.028 RESID 30 (I): N 121.823 121.823 118.563 3.260 RESID 30 (I): HA 3.480 3.480 4.045 -0.565 RESID 30 (I): CA 66.081 66.081 60.496 5.585 RESID 30 (I): CB 36.871 36.871 37.313 -0.442 RESID 30 (I): H 8.245 8.245 8.562 -0.317 RESID 31 (Q): N 123.747 123.747 121.022 2.725 RESID 31 (Q): HA 3.793 3.793 4.273 -0.480 RESID 31 (Q): CA 59.982 59.982 59.112 0.870 RESID 31 (Q): CB 27.649 27.649 29.557 -1.908 RESID 31 (Q): H 8.502 8.502 8.159 0.343 RESID 32 (D): N 120.236 120.236 118.554 1.682 RESID 32 (D): HA 4.312 4.312 4.380 -0.068 RESID 32 (D): CA 57.220 57.220 57.223 -0.003 RESID 32 (D): CB 40.536 40.536 40.118 0.418 RESID 32 (D): H 8.071 8.071 7.945 0.126 RESID 33 (K): N 115.876 115.876 119.736 -3.860 RESID 33 (K): HA 4.296 4.296 4.123 0.173 RESID 33 (K): CA 58.018 58.018 58.665 -0.647 RESID 33 (K): CB 34.135 34.135 32.335 1.800 RESID 33 (K): H 7.445 7.445 8.074 -0.629 RESID 34 (E): N 114.203 114.203 122.264 -8.061 RESID 34 (E): HA 4.603 4.603 4.055 0.548 RESID 34 (E): CA 55.109 55.109 58.901 -3.792 RESID 34 (E): CB 32.709 32.709 29.459 3.250 RESID 34 (E): H 8.665 8.665 7.732 0.933 RESID 35 (G): N 109.243 109.243 104.911 4.332 RESID 35 (G): CA 45.970 45.970 45.817 0.153 RESID 35 (G): H 8.478 8.478 7.665 0.813 RESID 36 (I): N 120.726 120.726 120.349 0.377 RESID 36 (I): HA 4.348 4.348 3.993 0.355 RESID 36 (I): CA 57.631 57.631 62.252 -4.621 RESID 36 (I): CB 40.385 40.385 38.585 1.800 RESID 36 (I): H 6.114 6.114 7.600 -1.486 RESID 37 (P): HA 4.606 4.606 4.013 0.593 RESID 37 (P): CA 61.558 61.558 63.622 -2.064 RESID 37 (P): CB 31.759 31.759 30.511 1.248 RESID 38 (P): HA 4.097 4.097 4.396 -0.299 RESID 38 (P): CA 66.022 66.022 63.596 2.426 RESID 38 (P): CB 32.892 32.892 32.240 0.651 RESID 39 (D): N 113.783 113.783 119.619 -5.836 RESID 39 (D): HA 4.394 4.394 4.431 -0.037 RESID 39 (D): CA 55.609 55.609 54.512 1.097 RESID 39 (D): CB 39.411 39.411 40.668 -1.257 RESID 39 (D): H 8.512 8.512 8.404 0.108 N HA C CA CB H RESID 24 (E): ----- -0.116 ----- 0.955 -1.463 ----- RESID 25 (N): 4.411 -0.129 ----- -0.160 -0.082 -0.574 RESID 26 (V): 2.239 -0.641 ----- 2.125 -0.961 -0.248 RESID 27 (K): -2.599 0.781 ----- 0.476 1.289 0.157 RESID 28 (A): 2.218 -0.069 ----- -0.582 -0.181 -0.332 RESID 29 (K): 1.373 0.126 ----- 0.591 1.285 -0.028 RESID 30 (I): 3.260 -0.565 ----- 5.585 -0.442 -0.317 RESID 31 (Q): 2.725 -0.480 ----- 0.870 -1.908 0.343 RESID 32 (D): 1.682 -0.068 ----- -0.003 0.418 0.126 RESID 33 (K): -3.860 0.173 ----- -0.647 1.800 -0.629 RESID 34 (E): -8.061 0.548 ----- -3.792 3.250 0.933 RESID 35 (G): 4.332 ----- ----- 0.153 ----- 0.813 RESID 36 (I): 0.377 0.355 ----- -4.621 1.800 -1.486 RESID 37 (P): ----- 0.593 ----- -2.064 1.248 ----- RESID 38 (P): ----- -0.299 ----- 2.426 0.651 ----- RESID 39 (D): -5.836 -0.037 ----- 1.097 -1.257 0.108 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 14 Average Difference: -0.022 +/- 3.878 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 18 Average Difference: 0.021 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.262 ppm Count: 17 Average Difference: -0.204 +/- 2.322 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 16 Average Difference: -0.106 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 14 Average Difference: 0.076 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 122.666 -0.994 RESID 23 (I): HA 3.620 3.620 3.825 -0.205 RESID 23 (I): CA 62.149 62.149 63.921 -1.772 RESID 23 (I): CB 34.389 34.389 37.979 -3.590 RESID 23 (I): H 8.504 8.504 8.054 0.450 RESID 24 (E): HA 3.879 3.879 4.005 -0.126 RESID 24 (E): CA 60.225 60.225 59.678 0.547 RESID 24 (E): CB 28.328 28.328 29.500 -1.172 RESID 25 (N): N 121.465 121.465 115.789 5.676 RESID 25 (N): HA 4.505 4.505 4.207 0.298 RESID 25 (N): CA 56.035 56.035 55.476 0.559 RESID 25 (N): CB 38.329 38.329 37.731 0.598 RESID 25 (N): H 7.903 7.903 7.695 0.208 RESID 26 (V): N 122.565 122.565 119.452 3.113 RESID 26 (V): HA 3.367 3.367 3.774 -0.407 RESID 26 (V): CA 67.668 67.668 65.652 2.016 RESID 26 (V): CB 30.877 30.877 31.876 -0.999 RESID 26 (V): H 8.103 8.103 7.465 0.638 RESID 27 (K): N 119.302 119.302 118.468 0.834 RESID 27 (K): HA 4.558 4.558 4.223 0.335 RESID 27 (K): CA 59.265 59.265 57.775 1.490 RESID 27 (K): CB 33.713 33.713 31.414 2.299 RESID 27 (K): H 8.509 8.509 7.277 1.232 RESID 28 (A): N 123.716 123.716 123.513 0.203 RESID 28 (A): HA 4.136 4.136 4.338 -0.202 RESID 28 (A): CA 55.340 55.340 54.540 0.800 RESID 28 (A): CB 17.788 17.788 18.390 -0.602 RESID 28 (A): H 7.961 7.961 7.098 0.863 RESID 29 (K): N 120.704 120.704 119.474 1.230 RESID 29 (K): HA 4.178 4.178 3.973 0.205 RESID 29 (K): CA 59.619 59.619 59.410 0.209 RESID 29 (K): CB 33.293 33.293 32.007 1.286 RESID 29 (K): H 7.884 7.884 7.813 0.071 RESID 30 (I): N 121.823 121.823 121.589 0.234 RESID 30 (I): HA 3.480 3.480 3.926 -0.446 RESID 30 (I): CA 66.081 66.081 63.993 2.088 RESID 30 (I): CB 36.871 36.871 38.399 -1.528 RESID 30 (I): H 8.245 8.245 8.249 -0.004 RESID 31 (Q): N 123.747 123.747 116.808 6.939 RESID 31 (Q): HA 3.793 3.793 4.160 -0.367 RESID 31 (Q): CA 59.982 59.982 56.020 3.962 RESID 31 (Q): CB 27.649 27.649 28.350 -0.701 RESID 31 (Q): H 8.502 8.502 8.330 0.172 RESID 32 (D): N 120.236 120.236 120.336 -0.100 RESID 32 (D): HA 4.312 4.312 4.602 -0.290 RESID 32 (D): CA 57.220 57.220 56.525 0.695 RESID 32 (D): CB 40.536 40.536 41.631 -1.095 RESID 32 (D): H 8.071 8.071 7.908 0.163 RESID 33 (K): N 115.876 115.876 119.383 -3.507 RESID 33 (K): HA 4.296 4.296 4.062 0.234 RESID 33 (K): CA 58.018 58.018 59.265 -1.247 RESID 33 (K): CB 34.135 34.135 32.193 1.942 RESID 33 (K): H 7.445 7.445 7.822 -0.377 RESID 34 (E): N 114.203 114.203 120.001 -5.798 RESID 34 (E): HA 4.603 4.603 3.916 0.687 RESID 34 (E): CA 55.109 55.109 59.124 -4.015 RESID 34 (E): CB 32.709 32.709 29.376 3.333 RESID 34 (E): H 8.665 8.665 7.951 0.714 RESID 35 (G): N 109.243 109.243 106.911 2.332 RESID 35 (G): CA 45.970 45.970 46.649 -0.679 RESID 35 (G): H 8.478 8.478 7.680 0.798 RESID 36 (I): N 120.726 120.726 119.625 1.101 RESID 36 (I): HA 4.348 4.348 4.386 -0.038 RESID 36 (I): CA 57.631 57.631 60.085 -2.454 RESID 36 (I): CB 40.385 40.385 37.857 2.528 RESID 36 (I): H 6.114 6.114 7.521 -1.407 RESID 37 (P): HA 4.606 4.606 4.178 0.428 RESID 37 (P): CA 61.558 61.558 64.542 -2.984 RESID 37 (P): CB 31.759 31.759 30.735 1.024 RESID 38 (P): HA 4.097 4.097 4.485 -0.388 RESID 38 (P): CA 66.022 66.022 63.916 2.106 RESID 38 (P): CB 32.892 32.892 33.212 -0.320 RESID 39 (D): N 113.783 113.783 122.132 -8.349 RESID 39 (D): HA 4.394 4.394 5.074 -0.680 RESID 39 (D): CA 55.609 55.609 53.794 1.815 RESID 39 (D): CB 39.411 39.411 40.082 -0.671 RESID 39 (D): H 8.512 8.512 8.157 0.355 N HA C CA CB H RESID 24 (E): ----- -0.126 ----- 0.547 -1.172 ----- RESID 25 (N): 5.676 0.298 ----- 0.559 0.598 0.208 RESID 26 (V): 3.113 -0.407 ----- 2.016 -0.999 0.638 RESID 27 (K): 0.834 0.335 ----- 1.490 2.299 1.232 RESID 28 (A): 0.203 -0.202 ----- 0.800 -0.602 0.863 RESID 29 (K): 1.230 0.205 ----- 0.209 1.286 0.071 RESID 30 (I): 0.234 -0.446 ----- 2.088 -1.528 -0.004 RESID 31 (Q): 6.939 -0.367 ----- 3.962 -0.701 0.172 RESID 32 (D): -0.100 -0.290 ----- 0.695 -1.095 0.163 RESID 33 (K): -3.507 0.234 ----- -1.247 1.942 -0.377 RESID 34 (E): -5.798 0.687 ----- -4.015 3.333 0.714 RESID 35 (G): 2.332 ----- ----- -0.679 ----- 0.798 RESID 36 (I): 1.101 -0.038 ----- -2.454 2.528 -1.407 RESID 37 (P): ----- 0.428 ----- -2.984 1.024 ----- RESID 38 (P): ----- -0.388 ----- 2.106 -0.320 ----- RESID 39 (D): -8.349 -0.680 ----- 1.815 -0.671 0.355 DATA CS_STAT_INFO N RMS: 3.925 ppm Count: 14 Average Difference: -0.208 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 18 Average Difference: 0.040 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.059 ppm Count: 17 Average Difference: -0.184 +/- 2.114 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 16 Average Difference: -0.146 +/- 1.816 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 14 Average Difference: -0.277 +/- 0.638 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 117.080 4.592 RESID 23 (I): HA 3.620 3.620 4.349 -0.729 RESID 23 (I): CA 62.149 62.149 61.133 1.016 RESID 23 (I): CB 34.389 34.389 38.387 -3.998 RESID 23 (I): H 8.504 8.504 8.354 0.150 RESID 24 (E): HA 3.879 3.879 4.306 -0.427 RESID 24 (E): CA 60.225 60.225 59.090 1.135 RESID 24 (E): CB 28.328 28.328 30.116 -1.788 RESID 25 (N): N 121.465 121.465 118.643 2.822 RESID 25 (N): HA 4.505 4.505 4.515 -0.010 RESID 25 (N): CA 56.035 56.035 56.713 -0.678 RESID 25 (N): CB 38.329 38.329 38.435 -0.106 RESID 25 (N): H 7.903 7.903 8.495 -0.592 RESID 26 (V): N 122.565 122.565 118.295 4.270 RESID 26 (V): HA 3.367 3.367 3.924 -0.557 RESID 26 (V): CA 67.668 67.668 65.561 2.107 RESID 26 (V): CB 30.877 30.877 31.690 -0.813 RESID 26 (V): H 8.103 8.103 8.548 -0.445 RESID 27 (K): N 119.302 119.302 120.157 -0.855 RESID 27 (K): HA 4.558 4.558 4.362 0.196 RESID 27 (K): CA 59.265 59.265 58.181 1.084 RESID 27 (K): CB 33.713 33.713 33.541 0.173 RESID 27 (K): H 8.509 8.509 7.601 0.908 RESID 28 (A): N 123.716 123.716 122.868 0.848 RESID 28 (A): HA 4.136 4.136 4.206 -0.070 RESID 28 (A): CA 55.340 55.340 55.083 0.257 RESID 28 (A): CB 17.788 17.788 18.857 -1.069 RESID 28 (A): H 7.961 7.961 7.894 0.067 RESID 29 (K): N 120.704 120.704 119.509 1.195 RESID 29 (K): HA 4.178 4.178 4.106 0.072 RESID 29 (K): CA 59.619 59.619 58.766 0.853 RESID 29 (K): CB 33.293 33.293 31.448 1.845 RESID 29 (K): H 7.884 7.884 8.213 -0.329 RESID 30 (I): N 121.823 121.823 121.273 0.550 RESID 30 (I): HA 3.480 3.480 3.847 -0.367 RESID 30 (I): CA 66.081 66.081 62.874 3.207 RESID 30 (I): CB 36.871 36.871 37.541 -0.671 RESID 30 (I): H 8.245 8.245 7.655 0.590 RESID 31 (Q): N 123.747 123.747 119.440 4.307 RESID 31 (Q): HA 3.793 3.793 3.223 0.570 RESID 31 (Q): CA 59.982 59.982 58.473 1.509 RESID 31 (Q): CB 27.649 27.649 28.926 -1.277 RESID 31 (Q): H 8.502 8.502 7.666 0.836 RESID 32 (D): N 120.236 120.236 117.179 3.057 RESID 32 (D): HA 4.312 4.312 4.648 -0.336 RESID 32 (D): CA 57.220 57.220 56.197 1.023 RESID 32 (D): CB 40.536 40.536 39.879 0.657 RESID 32 (D): H 8.071 8.071 7.850 0.221 RESID 33 (K): N 115.876 115.876 118.960 -3.084 RESID 33 (K): HA 4.296 4.296 4.096 0.200 RESID 33 (K): CA 58.018 58.018 57.956 0.062 RESID 33 (K): CB 34.135 34.135 32.329 1.806 RESID 33 (K): H 7.445 7.445 7.491 -0.046 RESID 34 (E): N 114.203 114.203 122.465 -8.262 RESID 34 (E): HA 4.603 4.603 3.678 0.925 RESID 34 (E): CA 55.109 55.109 58.202 -3.092 RESID 34 (E): CB 32.709 32.709 28.227 4.482 RESID 34 (E): H 8.665 8.665 6.988 1.677 RESID 35 (G): N 109.243 109.243 106.653 2.590 RESID 35 (G): CA 45.970 45.970 46.150 -0.180 RESID 35 (G): H 8.478 8.478 7.543 0.935 RESID 36 (I): N 120.726 120.726 120.246 0.480 RESID 36 (I): HA 4.348 4.348 4.045 0.303 RESID 36 (I): CA 57.631 57.631 61.814 -4.183 RESID 36 (I): CB 40.385 40.385 36.687 3.698 RESID 36 (I): H 6.114 6.114 7.356 -1.242 RESID 37 (P): HA 4.606 4.606 4.814 -0.208 RESID 37 (P): CA 61.558 61.558 62.343 -0.785 RESID 37 (P): CB 31.759 31.759 32.218 -0.459 RESID 38 (P): HA 4.097 4.097 4.173 -0.076 RESID 38 (P): CA 66.022 66.022 65.660 0.362 RESID 38 (P): CB 32.892 32.892 31.998 0.894 RESID 39 (D): N 113.783 113.783 115.367 -1.584 RESID 39 (D): HA 4.394 4.394 4.780 -0.386 RESID 39 (D): CA 55.609 55.609 54.447 1.162 RESID 39 (D): CB 39.411 39.411 42.645 -3.234 RESID 39 (D): H 8.512 8.512 7.703 0.809 N HA C CA CB H RESID 24 (E): ----- -0.427 ----- 1.135 -1.788 ----- RESID 25 (N): 2.822 -0.010 ----- -0.678 -0.106 -0.592 RESID 26 (V): 4.270 -0.557 ----- 2.107 -0.813 -0.445 RESID 27 (K): -0.855 0.196 ----- 1.084 0.173 0.908 RESID 28 (A): 0.848 -0.070 ----- 0.257 -1.069 0.067 RESID 29 (K): 1.195 0.072 ----- 0.853 1.845 -0.329 RESID 30 (I): 0.550 -0.367 ----- 3.207 -0.671 0.590 RESID 31 (Q): 4.307 0.570 ----- 1.509 -1.277 0.836 RESID 32 (D): 3.057 -0.336 ----- 1.023 0.657 0.221 RESID 33 (K): -3.084 0.200 ----- 0.062 1.806 -0.046 RESID 34 (E): -8.262 0.925 ----- -3.092 4.482 1.677 RESID 35 (G): 2.590 ----- ----- -0.180 ----- 0.935 RESID 36 (I): 0.480 0.303 ----- -4.183 3.698 -1.242 RESID 37 (P): ----- -0.208 ----- -0.785 -0.459 ----- RESID 38 (P): ----- -0.076 ----- 0.362 0.894 ----- RESID 39 (D): -1.584 -0.386 ----- 1.162 -3.234 0.809 DATA CS_STAT_INFO N RMS: 3.439 ppm Count: 14 Average Difference: -0.780 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 18 Average Difference: 0.019 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 17 Average Difference: -0.286 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 2.171 ppm Count: 16 Average Difference: -0.009 +/- 2.243 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 14 Average Difference: -0.253 +/- 0.764 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 120.315 1.357 RESID 23 (I): HA 3.620 3.620 4.275 -0.655 RESID 23 (I): CA 62.149 62.149 62.429 -0.280 RESID 23 (I): CB 34.389 34.389 38.634 -4.245 RESID 23 (I): H 8.504 8.504 7.898 0.606 RESID 24 (E): HA 3.879 3.879 3.941 -0.062 RESID 24 (E): CA 60.225 60.225 59.194 1.031 RESID 24 (E): CB 28.328 28.328 28.793 -0.465 RESID 25 (N): N 121.465 121.465 114.486 6.979 RESID 25 (N): HA 4.505 4.505 4.651 -0.146 RESID 25 (N): CA 56.035 56.035 55.265 0.770 RESID 25 (N): CB 38.329 38.329 37.935 0.394 RESID 25 (N): H 7.903 7.903 8.343 -0.440 RESID 26 (V): N 122.565 122.565 120.499 2.066 RESID 26 (V): HA 3.367 3.367 4.012 -0.645 RESID 26 (V): CA 67.668 67.668 65.337 2.331 RESID 26 (V): CB 30.877 30.877 31.610 -0.733 RESID 26 (V): H 8.103 8.103 8.144 -0.041 RESID 27 (K): N 119.302 119.302 121.144 -1.842 RESID 27 (K): HA 4.558 4.558 3.667 0.891 RESID 27 (K): CA 59.265 59.265 59.226 0.039 RESID 27 (K): CB 33.713 33.713 32.285 1.428 RESID 27 (K): H 8.509 8.509 7.814 0.695 RESID 28 (A): N 123.716 123.716 121.140 2.576 RESID 28 (A): HA 4.136 4.136 4.183 -0.047 RESID 28 (A): CA 55.340 55.340 55.624 -0.284 RESID 28 (A): CB 17.788 17.788 18.201 -0.413 RESID 28 (A): H 7.961 7.961 8.001 -0.040 RESID 29 (K): N 120.704 120.704 120.073 0.631 RESID 29 (K): HA 4.178 4.178 4.170 0.008 RESID 29 (K): CA 59.619 59.619 58.580 1.039 RESID 29 (K): CB 33.293 33.293 32.192 1.101 RESID 29 (K): H 7.884 7.884 8.505 -0.621 RESID 30 (I): N 121.823 121.823 118.518 3.305 RESID 30 (I): HA 3.480 3.480 4.079 -0.599 RESID 30 (I): CA 66.081 66.081 61.051 5.030 RESID 30 (I): CB 36.871 36.871 37.803 -0.932 RESID 30 (I): H 8.245 8.245 8.528 -0.283 RESID 31 (Q): N 123.747 123.747 117.963 5.784 RESID 31 (Q): HA 3.793 3.793 4.554 -0.761 RESID 31 (Q): CA 59.982 59.982 55.726 4.256 RESID 31 (Q): CB 27.649 27.649 29.910 -2.261 RESID 31 (Q): H 8.502 8.502 7.758 0.744 RESID 32 (D): N 120.236 120.236 121.313 -1.077 RESID 32 (D): HA 4.312 4.312 4.602 -0.290 RESID 32 (D): CA 57.220 57.220 55.893 1.327 RESID 32 (D): CB 40.536 40.536 41.378 -0.842 RESID 32 (D): H 8.071 8.071 7.710 0.361 RESID 33 (K): N 115.876 115.876 118.342 -2.466 RESID 33 (K): HA 4.296 4.296 4.265 0.031 RESID 33 (K): CA 58.018 58.018 57.848 0.170 RESID 33 (K): CB 34.135 34.135 33.115 1.020 RESID 33 (K): H 7.445 7.445 8.281 -0.836 RESID 34 (E): N 114.203 114.203 121.131 -6.928 RESID 34 (E): HA 4.603 4.603 4.025 0.578 RESID 34 (E): CA 55.109 55.109 59.011 -3.902 RESID 34 (E): CB 32.709 32.709 29.682 3.027 RESID 34 (E): H 8.665 8.665 8.713 -0.048 RESID 35 (G): N 109.243 109.243 107.224 2.019 RESID 35 (G): CA 45.970 45.970 46.486 -0.516 RESID 35 (G): H 8.478 8.478 8.256 0.222 RESID 36 (I): N 120.726 120.726 118.482 2.244 RESID 36 (I): HA 4.348 4.348 4.407 -0.059 RESID 36 (I): CA 57.631 57.631 61.230 -3.599 RESID 36 (I): CB 40.385 40.385 36.904 3.481 RESID 36 (I): H 6.114 6.114 7.092 -0.978 RESID 37 (P): HA 4.606 4.606 4.194 0.412 RESID 37 (P): CA 61.558 61.558 65.651 -4.093 RESID 37 (P): CB 31.759 31.759 32.150 -0.391 RESID 38 (P): HA 4.097 4.097 4.168 -0.071 RESID 38 (P): CA 66.022 66.022 65.460 0.562 RESID 38 (P): CB 32.892 32.892 30.687 2.205 RESID 39 (D): N 113.783 113.783 119.897 -6.114 RESID 39 (D): HA 4.394 4.394 4.454 -0.060 RESID 39 (D): CA 55.609 55.609 54.695 0.914 RESID 39 (D): CB 39.411 39.411 41.004 -1.593 RESID 39 (D): H 8.512 8.512 7.929 0.583 N HA C CA CB H RESID 24 (E): ----- -0.062 ----- 1.031 -0.465 ----- RESID 25 (N): 6.979 -0.146 ----- 0.770 0.394 -0.440 RESID 26 (V): 2.066 -0.645 ----- 2.331 -0.733 -0.041 RESID 27 (K): -1.842 0.891 ----- 0.039 1.428 0.695 RESID 28 (A): 2.576 -0.047 ----- -0.284 -0.413 -0.040 RESID 29 (K): 0.631 0.008 ----- 1.039 1.101 -0.621 RESID 30 (I): 3.305 -0.599 ----- 5.030 -0.932 -0.283 RESID 31 (Q): 5.784 -0.761 ----- 4.256 -2.261 0.744 RESID 32 (D): -1.077 -0.290 ----- 1.327 -0.842 0.361 RESID 33 (K): -2.466 0.031 ----- 0.170 1.020 -0.836 RESID 34 (E): -6.928 0.578 ----- -3.902 3.027 -0.048 RESID 35 (G): 2.019 ----- ----- -0.516 ----- 0.222 RESID 36 (I): 2.244 -0.059 ----- -3.599 3.481 -0.978 RESID 37 (P): ----- 0.412 ----- -4.093 -0.391 ----- RESID 38 (P): ----- -0.071 ----- 0.562 2.205 ----- RESID 39 (D): -6.114 -0.060 ----- 0.914 -1.593 0.583 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 14 Average Difference: -0.610 +/- 3.982 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 18 Average Difference: 0.054 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.424 ppm Count: 17 Average Difference: -0.282 +/- 2.481 ppm DATA CS_STAT_INFO CB RMS: 1.919 ppm Count: 16 Average Difference: -0.049 +/- 1.981 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 14 Average Difference: 0.006 +/- 0.571 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 117.743 3.929 RESID 23 (I): HA 3.620 3.620 4.464 -0.844 RESID 23 (I): CA 62.149 62.149 61.646 0.503 RESID 23 (I): CB 34.389 34.389 38.223 -3.834 RESID 23 (I): H 8.504 8.504 8.246 0.258 RESID 24 (E): HA 3.879 3.879 4.141 -0.262 RESID 24 (E): CA 60.225 60.225 58.745 1.480 RESID 24 (E): CB 28.328 28.328 29.879 -1.551 RESID 25 (N): N 121.465 121.465 114.561 6.904 RESID 25 (N): HA 4.505 4.505 4.744 -0.239 RESID 25 (N): CA 56.035 56.035 54.587 1.448 RESID 25 (N): CB 38.329 38.329 37.919 0.410 RESID 25 (N): H 7.903 7.903 8.317 -0.414 RESID 26 (V): N 122.565 122.565 120.388 2.177 RESID 26 (V): HA 3.367 3.367 3.935 -0.568 RESID 26 (V): CA 67.668 67.668 65.214 2.454 RESID 26 (V): CB 30.877 30.877 31.995 -1.119 RESID 26 (V): H 8.103 8.103 7.803 0.300 RESID 27 (K): N 119.302 119.302 117.297 2.005 RESID 27 (K): HA 4.558 4.558 4.205 0.353 RESID 27 (K): CA 59.265 59.265 58.578 0.687 RESID 27 (K): CB 33.713 33.713 32.321 1.392 RESID 27 (K): H 8.509 8.509 8.370 0.139 RESID 28 (A): N 123.716 123.716 121.591 2.125 RESID 28 (A): HA 4.136 4.136 4.264 -0.128 RESID 28 (A): CA 55.340 55.340 55.209 0.131 RESID 28 (A): CB 17.788 17.788 18.735 -0.947 RESID 28 (A): H 7.961 7.961 7.856 0.105 RESID 29 (K): N 120.704 120.704 119.655 1.049 RESID 29 (K): HA 4.178 4.178 4.031 0.147 RESID 29 (K): CA 59.619 59.619 59.739 -0.120 RESID 29 (K): CB 33.293 33.293 31.904 1.389 RESID 29 (K): H 7.884 7.884 7.600 0.284 RESID 30 (I): N 121.823 121.823 119.931 1.892 RESID 30 (I): HA 3.480 3.480 3.900 -0.420 RESID 30 (I): CA 66.081 66.081 64.470 1.611 RESID 30 (I): CB 36.871 36.871 37.962 -1.091 RESID 30 (I): H 8.245 8.245 7.744 0.501 RESID 31 (Q): N 123.747 123.747 119.064 4.683 RESID 31 (Q): HA 3.793 3.793 3.631 0.162 RESID 31 (Q): CA 59.982 59.982 57.954 2.028 RESID 31 (Q): CB 27.649 27.649 29.229 -1.580 RESID 31 (Q): H 8.502 8.502 7.952 0.550 RESID 32 (D): N 120.236 120.236 120.472 -0.236 RESID 32 (D): HA 4.312 4.312 4.264 0.048 RESID 32 (D): CA 57.220 57.220 57.363 -0.143 RESID 32 (D): CB 40.536 40.536 40.508 0.028 RESID 32 (D): H 8.071 8.071 8.146 -0.075 RESID 33 (K): N 115.876 115.876 117.892 -2.016 RESID 33 (K): HA 4.296 4.296 4.072 0.224 RESID 33 (K): CA 58.018 58.018 59.423 -1.405 RESID 33 (K): CB 34.135 34.135 32.357 1.778 RESID 33 (K): H 7.445 7.445 8.037 -0.592 RESID 34 (E): N 114.203 114.203 121.336 -7.133 RESID 34 (E): HA 4.603 4.603 4.060 0.543 RESID 34 (E): CA 55.109 55.109 58.836 -3.727 RESID 34 (E): CB 32.709 32.709 29.602 3.107 RESID 34 (E): H 8.665 8.665 7.563 1.102 RESID 35 (G): N 109.243 109.243 106.555 2.688 RESID 35 (G): CA 45.970 45.970 43.614 2.356 RESID 35 (G): H 8.478 8.478 8.097 0.381 RESID 36 (I): N 120.726 120.726 119.134 1.592 RESID 36 (I): HA 4.348 4.348 4.062 0.286 RESID 36 (I): CA 57.631 57.631 62.647 -5.016 RESID 36 (I): CB 40.385 40.385 37.989 2.396 RESID 36 (I): H 6.114 6.114 7.193 -1.079 RESID 37 (P): HA 4.606 4.606 4.299 0.307 RESID 37 (P): CA 61.558 61.558 64.066 -2.508 RESID 37 (P): CB 31.759 31.759 32.325 -0.566 RESID 38 (P): HA 4.097 4.097 4.445 -0.348 RESID 38 (P): CA 66.022 66.022 64.122 1.900 RESID 38 (P): CB 32.892 32.892 32.477 0.415 RESID 39 (D): N 113.783 113.783 120.113 -6.330 RESID 39 (D): HA 4.394 4.394 4.978 -0.584 RESID 39 (D): CA 55.609 55.609 54.292 1.317 RESID 39 (D): CB 39.411 39.411 40.764 -1.353 RESID 39 (D): H 8.512 8.512 7.913 0.599 N HA C CA CB H RESID 24 (E): ----- -0.262 ----- 1.480 -1.551 ----- RESID 25 (N): 6.904 -0.239 ----- 1.448 0.410 -0.414 RESID 26 (V): 2.177 -0.568 ----- 2.454 -1.119 0.300 RESID 27 (K): 2.005 0.353 ----- 0.687 1.392 0.139 RESID 28 (A): 2.125 -0.128 ----- 0.131 -0.947 0.105 RESID 29 (K): 1.049 0.147 ----- -0.120 1.389 0.284 RESID 30 (I): 1.892 -0.420 ----- 1.611 -1.091 0.501 RESID 31 (Q): 4.683 0.162 ----- 2.028 -1.580 0.550 RESID 32 (D): -0.236 0.048 ----- -0.143 0.028 -0.075 RESID 33 (K): -2.016 0.224 ----- -1.405 1.778 -0.592 RESID 34 (E): -7.133 0.543 ----- -3.727 3.107 1.102 RESID 35 (G): 2.688 ----- ----- 2.356 ----- 0.381 RESID 36 (I): 1.592 0.286 ----- -5.016 2.396 -1.079 RESID 37 (P): ----- 0.307 ----- -2.508 -0.566 ----- RESID 38 (P): ----- -0.348 ----- 1.900 0.415 ----- RESID 39 (D): -6.330 -0.584 ----- 1.317 -1.353 0.599 DATA CS_STAT_INFO N RMS: 3.853 ppm Count: 14 Average Difference: -0.952 +/- 3.874 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 18 Average Difference: 0.078 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 17 Average Difference: -0.176 +/- 2.172 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 16 Average Difference: 0.070 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 14 Average Difference: -0.147 +/- 0.550 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.231 0.441 RESID 23 (I): HA 3.620 3.620 4.224 -0.604 RESID 23 (I): CA 62.149 62.149 62.250 -0.101 RESID 23 (I): CB 34.389 34.389 38.328 -3.939 RESID 23 (I): H 8.504 8.504 7.828 0.676 RESID 24 (E): HA 3.879 3.879 4.480 -0.601 RESID 24 (E): CA 60.225 60.225 58.019 2.206 RESID 24 (E): CB 28.328 28.328 30.012 -1.684 RESID 25 (N): N 121.465 121.465 118.007 3.458 RESID 25 (N): HA 4.505 4.505 4.592 -0.087 RESID 25 (N): CA 56.035 56.035 55.879 0.156 RESID 25 (N): CB 38.329 38.329 38.219 0.110 RESID 25 (N): H 7.903 7.903 8.496 -0.593 RESID 26 (V): N 122.565 122.565 116.984 5.581 RESID 26 (V): HA 3.367 3.367 3.971 -0.604 RESID 26 (V): CA 67.668 67.668 64.902 2.766 RESID 26 (V): CB 30.877 30.877 31.462 -0.585 RESID 26 (V): H 8.103 8.103 8.522 -0.419 RESID 27 (K): N 119.302 119.302 119.625 -0.323 RESID 27 (K): HA 4.558 4.558 4.116 0.442 RESID 27 (K): CA 59.265 59.265 59.224 0.042 RESID 27 (K): CB 33.713 33.713 32.767 0.946 RESID 27 (K): H 8.509 8.509 7.711 0.798 RESID 28 (A): N 123.716 123.716 122.357 1.359 RESID 28 (A): HA 4.136 4.136 4.314 -0.178 RESID 28 (A): CA 55.340 55.340 55.299 0.041 RESID 28 (A): CB 17.788 17.788 18.715 -0.927 RESID 28 (A): H 7.961 7.961 7.624 0.337 RESID 29 (K): N 120.704 120.704 118.635 2.069 RESID 29 (K): HA 4.178 4.178 4.085 0.093 RESID 29 (K): CA 59.619 59.619 58.882 0.737 RESID 29 (K): CB 33.293 33.293 32.031 1.262 RESID 29 (K): H 7.884 7.884 7.529 0.355 RESID 30 (I): N 121.823 121.823 120.803 1.020 RESID 30 (I): HA 3.480 3.480 3.861 -0.381 RESID 30 (I): CA 66.081 66.081 64.070 2.011 RESID 30 (I): CB 36.871 36.871 37.458 -0.587 RESID 30 (I): H 8.245 8.245 7.696 0.549 RESID 31 (Q): N 123.747 123.747 118.695 5.052 RESID 31 (Q): HA 3.793 3.793 3.280 0.513 RESID 31 (Q): CA 59.982 59.982 59.670 0.312 RESID 31 (Q): CB 27.649 27.649 28.645 -0.996 RESID 31 (Q): H 8.502 8.502 7.865 0.637 RESID 32 (D): N 120.236 120.236 119.738 0.498 RESID 32 (D): HA 4.312 4.312 4.289 0.023 RESID 32 (D): CA 57.220 57.220 56.901 0.319 RESID 32 (D): CB 40.536 40.536 40.596 -0.061 RESID 32 (D): H 8.071 8.071 7.813 0.258 RESID 33 (K): N 115.876 115.876 118.339 -2.463 RESID 33 (K): HA 4.296 4.296 4.052 0.244 RESID 33 (K): CA 58.018 58.018 58.556 -0.538 RESID 33 (K): CB 34.135 34.135 32.652 1.483 RESID 33 (K): H 7.445 7.445 7.475 -0.030 RESID 34 (E): N 114.203 114.203 122.779 -8.576 RESID 34 (E): HA 4.603 4.603 3.916 0.687 RESID 34 (E): CA 55.109 55.109 58.837 -3.728 RESID 34 (E): CB 32.709 32.709 29.236 3.473 RESID 34 (E): H 8.665 8.665 7.216 1.449 RESID 35 (G): N 109.243 109.243 105.020 4.223 RESID 35 (G): CA 45.970 45.970 45.525 0.445 RESID 35 (G): H 8.478 8.478 7.726 0.752 RESID 36 (I): N 120.726 120.726 119.949 0.777 RESID 36 (I): HA 4.348 4.348 4.176 0.172 RESID 36 (I): CA 57.631 57.631 62.216 -4.585 RESID 36 (I): CB 40.385 40.385 38.844 1.541 RESID 36 (I): H 6.114 6.114 7.411 -1.297 RESID 37 (P): HA 4.606 4.606 4.336 0.270 RESID 37 (P): CA 61.558 61.558 63.378 -1.820 RESID 37 (P): CB 31.759 31.759 32.236 -0.477 RESID 38 (P): HA 4.097 4.097 4.574 -0.477 RESID 38 (P): CA 66.022 66.022 63.393 2.629 RESID 38 (P): CB 32.892 32.892 32.193 0.699 RESID 39 (D): N 113.783 113.783 116.777 -2.994 RESID 39 (D): HA 4.394 4.394 4.903 -0.509 RESID 39 (D): CA 55.609 55.609 54.780 0.829 RESID 39 (D): CB 39.411 39.411 42.580 -3.169 RESID 39 (D): H 8.512 8.512 8.131 0.381 N HA C CA CB H RESID 24 (E): ----- -0.601 ----- 2.206 -1.684 ----- RESID 25 (N): 3.458 -0.087 ----- 0.156 0.110 -0.593 RESID 26 (V): 5.581 -0.604 ----- 2.766 -0.585 -0.419 RESID 27 (K): -0.323 0.442 ----- 0.042 0.946 0.798 RESID 28 (A): 1.359 -0.178 ----- 0.041 -0.927 0.337 RESID 29 (K): 2.069 0.093 ----- 0.737 1.262 0.355 RESID 30 (I): 1.020 -0.381 ----- 2.011 -0.587 0.549 RESID 31 (Q): 5.052 0.513 ----- 0.312 -0.996 0.637 RESID 32 (D): 0.498 0.023 ----- 0.319 -0.061 0.258 RESID 33 (K): -2.463 0.244 ----- -0.538 1.483 -0.030 RESID 34 (E): -8.576 0.687 ----- -3.728 3.473 1.449 RESID 35 (G): 4.223 ----- ----- 0.445 ----- 0.752 RESID 36 (I): 0.777 0.172 ----- -4.585 1.541 -1.297 RESID 37 (P): ----- 0.270 ----- -1.820 -0.477 ----- RESID 38 (P): ----- -0.477 ----- 2.629 0.699 ----- RESID 39 (D): -2.994 -0.509 ----- 0.829 -3.169 0.381 DATA CS_STAT_INFO N RMS: 3.619 ppm Count: 14 Average Difference: -0.723 +/- 3.680 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 18 Average Difference: 0.057 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.935 ppm Count: 17 Average Difference: -0.101 +/- 1.992 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 16 Average Difference: 0.182 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 14 Average Difference: -0.275 +/- 0.683 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 122.898 -1.226 RESID 23 (I): HA 3.620 3.620 4.219 -0.599 RESID 23 (I): CA 62.149 62.149 62.554 -0.405 RESID 23 (I): CB 34.389 34.389 38.756 -4.367 RESID 23 (I): H 8.504 8.504 7.938 0.566 RESID 24 (E): HA 3.879 3.879 4.108 -0.229 RESID 24 (E): CA 60.225 60.225 60.009 0.216 RESID 24 (E): CB 28.328 28.328 29.503 -1.175 RESID 25 (N): N 121.465 121.465 114.139 7.326 RESID 25 (N): HA 4.505 4.505 4.293 0.212 RESID 25 (N): CA 56.035 56.035 55.425 0.610 RESID 25 (N): CB 38.329 38.329 37.272 1.057 RESID 25 (N): H 7.903 7.903 8.393 -0.490 RESID 26 (V): N 122.565 122.565 119.389 3.176 RESID 26 (V): HA 3.367 3.367 3.813 -0.446 RESID 26 (V): CA 67.668 67.668 65.033 2.635 RESID 26 (V): CB 30.877 30.877 31.569 -0.692 RESID 26 (V): H 8.103 8.103 7.857 0.246 RESID 27 (K): N 119.302 119.302 118.888 0.414 RESID 27 (K): HA 4.558 4.558 4.227 0.331 RESID 27 (K): CA 59.265 59.265 58.119 1.146 RESID 27 (K): CB 33.713 33.713 31.766 1.947 RESID 27 (K): H 8.509 8.509 7.360 1.149 RESID 28 (A): N 123.716 123.716 124.054 -0.338 RESID 28 (A): HA 4.136 4.136 4.265 -0.129 RESID 28 (A): CA 55.340 55.340 54.453 0.887 RESID 28 (A): CB 17.788 17.788 18.212 -0.424 RESID 28 (A): H 7.961 7.961 6.883 1.078 RESID 29 (K): N 120.704 120.704 119.211 1.493 RESID 29 (K): HA 4.178 4.178 3.986 0.192 RESID 29 (K): CA 59.619 59.619 59.474 0.145 RESID 29 (K): CB 33.293 33.293 32.046 1.247 RESID 29 (K): H 7.884 7.884 7.946 -0.062 RESID 30 (I): N 121.823 121.823 119.569 2.254 RESID 30 (I): HA 3.480 3.480 3.997 -0.517 RESID 30 (I): CA 66.081 66.081 63.736 2.345 RESID 30 (I): CB 36.871 36.871 38.487 -1.616 RESID 30 (I): H 8.245 8.245 7.798 0.447 RESID 31 (Q): N 123.747 123.747 119.764 3.983 RESID 31 (Q): HA 3.793 3.793 3.878 -0.085 RESID 31 (Q): CA 59.982 59.982 59.626 0.356 RESID 31 (Q): CB 27.649 27.649 29.133 -1.484 RESID 31 (Q): H 8.502 8.502 8.265 0.237 RESID 32 (D): N 120.236 120.236 117.595 2.641 RESID 32 (D): HA 4.312 4.312 4.601 -0.289 RESID 32 (D): CA 57.220 57.220 57.486 -0.266 RESID 32 (D): CB 40.536 40.536 40.275 0.261 RESID 32 (D): H 8.071 8.071 7.854 0.217 RESID 33 (K): N 115.876 115.876 119.394 -3.518 RESID 33 (K): HA 4.296 4.296 4.083 0.213 RESID 33 (K): CA 58.018 58.018 59.262 -1.244 RESID 33 (K): CB 34.135 34.135 31.934 2.201 RESID 33 (K): H 7.445 7.445 7.374 0.071 RESID 34 (E): N 114.203 114.203 121.346 -7.143 RESID 34 (E): HA 4.603 4.603 3.669 0.934 RESID 34 (E): CA 55.109 55.109 58.330 -3.221 RESID 34 (E): CB 32.709 32.709 28.712 3.997 RESID 34 (E): H 8.665 8.665 7.411 1.254 RESID 35 (G): N 109.243 109.243 106.146 3.097 RESID 35 (G): CA 45.970 45.970 45.449 0.521 RESID 35 (G): H 8.478 8.478 7.585 0.893 RESID 36 (I): N 120.726 120.726 120.038 0.688 RESID 36 (I): HA 4.348 4.348 3.888 0.460 RESID 36 (I): CA 57.631 57.631 63.117 -5.486 RESID 36 (I): CB 40.385 40.385 38.257 2.128 RESID 36 (I): H 6.114 6.114 7.556 -1.442 RESID 37 (P): HA 4.606 4.606 4.116 0.490 RESID 37 (P): CA 61.558 61.558 63.518 -1.960 RESID 37 (P): CB 31.759 31.759 31.892 -0.133 RESID 38 (P): HA 4.097 4.097 4.076 0.021 RESID 38 (P): CA 66.022 66.022 64.787 1.235 RESID 38 (P): CB 32.892 32.892 31.197 1.695 RESID 39 (D): N 113.783 113.783 116.294 -2.511 RESID 39 (D): HA 4.394 4.394 4.853 -0.459 RESID 39 (D): CA 55.609 55.609 54.772 0.837 RESID 39 (D): CB 39.411 39.411 43.426 -4.015 RESID 39 (D): H 8.512 8.512 8.120 0.392 N HA C CA CB H RESID 24 (E): ----- -0.229 ----- 0.216 -1.175 ----- RESID 25 (N): 7.326 0.212 ----- 0.610 1.057 -0.490 RESID 26 (V): 3.176 -0.446 ----- 2.635 -0.692 0.246 RESID 27 (K): 0.414 0.331 ----- 1.146 1.947 1.149 RESID 28 (A): -0.338 -0.129 ----- 0.887 -0.424 1.078 RESID 29 (K): 1.493 0.192 ----- 0.145 1.247 -0.062 RESID 30 (I): 2.254 -0.517 ----- 2.345 -1.616 0.447 RESID 31 (Q): 3.983 -0.085 ----- 0.356 -1.484 0.237 RESID 32 (D): 2.641 -0.289 ----- -0.266 0.261 0.217 RESID 33 (K): -3.518 0.213 ----- -1.244 2.201 0.071 RESID 34 (E): -7.143 0.934 ----- -3.221 3.997 1.254 RESID 35 (G): 3.097 ----- ----- 0.521 ----- 0.893 RESID 36 (I): 0.688 0.460 ----- -5.486 2.128 -1.442 RESID 37 (P): ----- 0.490 ----- -1.960 -0.133 ----- RESID 38 (P): ----- 0.021 ----- 1.235 1.695 ----- RESID 39 (D): -2.511 -0.459 ----- 0.837 -4.015 0.392 DATA CS_STAT_INFO N RMS: 3.540 ppm Count: 14 Average Difference: -0.738 +/- 3.593 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 18 Average Difference: -0.021 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.936 ppm Count: 17 Average Difference: 0.097 +/- 1.993 ppm DATA CS_STAT_INFO CB RMS: 2.191 ppm Count: 16 Average Difference: -0.039 +/- 2.263 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 14 Average Difference: -0.325 +/- 0.709 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.941 -0.269 RESID 23 (I): HA 3.620 3.620 4.395 -0.775 RESID 23 (I): CA 62.149 62.149 61.592 0.557 RESID 23 (I): CB 34.389 34.389 38.519 -4.130 RESID 23 (I): H 8.504 8.504 8.084 0.420 RESID 24 (E): HA 3.879 3.879 3.983 -0.104 RESID 24 (E): CA 60.225 60.225 59.040 1.185 RESID 24 (E): CB 28.328 28.328 30.298 -1.970 RESID 25 (N): N 121.465 121.465 118.293 3.172 RESID 25 (N): HA 4.505 4.505 4.543 -0.038 RESID 25 (N): CA 56.035 56.035 56.466 -0.431 RESID 25 (N): CB 38.329 38.329 37.768 0.561 RESID 25 (N): H 7.903 7.903 8.554 -0.651 RESID 26 (V): N 122.565 122.565 118.842 3.723 RESID 26 (V): HA 3.367 3.367 3.973 -0.606 RESID 26 (V): CA 67.668 67.668 64.950 2.718 RESID 26 (V): CB 30.877 30.877 31.905 -1.028 RESID 26 (V): H 8.103 8.103 8.338 -0.235 RESID 27 (K): N 119.302 119.302 118.997 0.305 RESID 27 (K): HA 4.558 4.558 4.142 0.416 RESID 27 (K): CA 59.265 59.265 58.763 0.502 RESID 27 (K): CB 33.713 33.713 32.319 1.395 RESID 27 (K): H 8.509 8.509 7.749 0.760 RESID 28 (A): N 123.716 123.716 122.380 1.336 RESID 28 (A): HA 4.136 4.136 4.186 -0.050 RESID 28 (A): CA 55.340 55.340 55.410 -0.070 RESID 28 (A): CB 17.788 17.788 18.785 -0.997 RESID 28 (A): H 7.961 7.961 7.863 0.098 RESID 29 (K): N 120.704 120.704 118.901 1.803 RESID 29 (K): HA 4.178 4.178 4.007 0.171 RESID 29 (K): CA 59.619 59.619 59.791 -0.172 RESID 29 (K): CB 33.293 33.293 32.155 1.138 RESID 29 (K): H 7.884 7.884 7.705 0.179 RESID 30 (I): N 121.823 121.823 119.919 1.904 RESID 30 (I): HA 3.480 3.480 3.992 -0.512 RESID 30 (I): CA 66.081 66.081 62.954 3.127 RESID 30 (I): CB 36.871 36.871 38.032 -1.161 RESID 30 (I): H 8.245 8.245 7.554 0.691 RESID 31 (Q): N 123.747 123.747 120.498 3.249 RESID 31 (Q): HA 3.793 3.793 3.821 -0.028 RESID 31 (Q): CA 59.982 59.982 59.047 0.935 RESID 31 (Q): CB 27.649 27.649 28.704 -1.056 RESID 31 (Q): H 8.502 8.502 8.078 0.424 RESID 32 (D): N 120.236 120.236 120.044 0.192 RESID 32 (D): HA 4.312 4.312 4.225 0.087 RESID 32 (D): CA 57.220 57.220 58.027 -0.807 RESID 32 (D): CB 40.536 40.536 40.772 -0.236 RESID 32 (D): H 8.071 8.071 7.806 0.265 RESID 33 (K): N 115.876 115.876 118.355 -2.479 RESID 33 (K): HA 4.296 4.296 4.041 0.255 RESID 33 (K): CA 58.018 58.018 59.603 -1.585 RESID 33 (K): CB 34.135 34.135 32.259 1.876 RESID 33 (K): H 7.445 7.445 7.489 -0.044 RESID 34 (E): N 114.203 114.203 122.772 -8.569 RESID 34 (E): HA 4.603 4.603 3.605 0.998 RESID 34 (E): CA 55.109 55.109 59.219 -4.110 RESID 34 (E): CB 32.709 32.709 28.586 4.123 RESID 34 (E): H 8.665 8.665 7.769 0.896 RESID 35 (G): N 109.243 109.243 105.912 3.331 RESID 35 (G): CA 45.970 45.970 46.914 -0.944 RESID 35 (G): H 8.478 8.478 7.705 0.773 RESID 36 (I): N 120.726 120.726 120.228 0.498 RESID 36 (I): HA 4.348 4.348 3.943 0.405 RESID 36 (I): CA 57.631 57.631 63.148 -5.517 RESID 36 (I): CB 40.385 40.385 38.362 2.023 RESID 36 (I): H 6.114 6.114 7.493 -1.379 RESID 37 (P): HA 4.606 4.606 4.560 0.046 RESID 37 (P): CA 61.558 61.558 61.659 -0.101 RESID 37 (P): CB 31.759 31.759 34.247 -2.488 RESID 38 (P): HA 4.097 4.097 4.556 -0.459 RESID 38 (P): CA 66.022 66.022 63.449 2.573 RESID 38 (P): CB 32.892 32.892 31.895 0.997 RESID 39 (D): N 113.783 113.783 119.162 -5.379 RESID 39 (D): HA 4.394 4.394 4.732 -0.338 RESID 39 (D): CA 55.609 55.609 54.525 1.084 RESID 39 (D): CB 39.411 39.411 42.007 -2.596 RESID 39 (D): H 8.512 8.512 7.893 0.619 N HA C CA CB H RESID 24 (E): ----- -0.104 ----- 1.185 -1.970 ----- RESID 25 (N): 3.172 -0.038 ----- -0.431 0.561 -0.651 RESID 26 (V): 3.723 -0.606 ----- 2.718 -1.028 -0.235 RESID 27 (K): 0.305 0.416 ----- 0.502 1.395 0.760 RESID 28 (A): 1.336 -0.050 ----- -0.070 -0.997 0.098 RESID 29 (K): 1.803 0.171 ----- -0.172 1.138 0.179 RESID 30 (I): 1.904 -0.512 ----- 3.127 -1.161 0.691 RESID 31 (Q): 3.249 -0.028 ----- 0.935 -1.056 0.424 RESID 32 (D): 0.192 0.087 ----- -0.807 -0.236 0.265 RESID 33 (K): -2.479 0.255 ----- -1.585 1.876 -0.044 RESID 34 (E): -8.569 0.998 ----- -4.110 4.123 0.896 RESID 35 (G): 3.331 ----- ----- -0.944 ----- 0.773 RESID 36 (I): 0.498 0.405 ----- -5.517 2.023 -1.379 RESID 37 (P): ----- 0.046 ----- -0.101 -2.488 ----- RESID 38 (P): ----- -0.459 ----- 2.573 0.997 ----- RESID 39 (D): -5.379 -0.338 ----- 1.084 -2.596 0.619 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 14 Average Difference: -0.201 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 18 Average Difference: -0.007 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.161 ppm Count: 17 Average Difference: 0.062 +/- 2.227 ppm DATA CS_STAT_INFO CB RMS: 2.055 ppm Count: 16 Average Difference: 0.222 +/- 2.110 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 14 Average Difference: -0.201 +/- 0.628 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 120.883 0.789 RESID 23 (I): HA 3.620 3.620 3.896 -0.276 RESID 23 (I): CA 62.149 62.149 64.574 -2.425 RESID 23 (I): CB 34.389 34.389 38.006 -3.617 RESID 23 (I): H 8.504 8.504 8.306 0.198 RESID 24 (E): HA 3.879 3.879 3.955 -0.076 RESID 24 (E): CA 60.225 60.225 59.581 0.644 RESID 24 (E): CB 28.328 28.328 28.833 -0.505 RESID 25 (N): N 121.465 121.465 117.646 3.819 RESID 25 (N): HA 4.505 4.505 4.707 -0.202 RESID 25 (N): CA 56.035 56.035 55.821 0.214 RESID 25 (N): CB 38.329 38.329 38.511 -0.182 RESID 25 (N): H 7.903 7.903 8.302 -0.399 RESID 26 (V): N 122.565 122.565 120.460 2.105 RESID 26 (V): HA 3.367 3.367 4.056 -0.689 RESID 26 (V): CA 67.668 67.668 65.534 2.134 RESID 26 (V): CB 30.877 30.877 31.568 -0.691 RESID 26 (V): H 8.103 8.103 8.506 -0.403 RESID 27 (K): N 119.302 119.302 121.532 -2.230 RESID 27 (K): HA 4.558 4.558 3.689 0.869 RESID 27 (K): CA 59.265 59.265 59.144 0.121 RESID 27 (K): CB 33.713 33.713 32.217 1.496 RESID 27 (K): H 8.509 8.509 7.763 0.746 RESID 28 (A): N 123.716 123.716 120.805 2.911 RESID 28 (A): HA 4.136 4.136 4.226 -0.090 RESID 28 (A): CA 55.340 55.340 55.588 -0.248 RESID 28 (A): CB 17.788 17.788 18.354 -0.566 RESID 28 (A): H 7.961 7.961 7.873 0.088 RESID 29 (K): N 120.704 120.704 119.073 1.631 RESID 29 (K): HA 4.178 4.178 4.103 0.075 RESID 29 (K): CA 59.619 59.619 58.301 1.318 RESID 29 (K): CB 33.293 33.293 31.620 1.673 RESID 29 (K): H 7.884 7.884 8.443 -0.559 RESID 30 (I): N 121.823 121.823 117.561 4.262 RESID 30 (I): HA 3.480 3.480 3.955 -0.475 RESID 30 (I): CA 66.081 66.081 60.950 5.131 RESID 30 (I): CB 36.871 36.871 37.522 -0.651 RESID 30 (I): H 8.245 8.245 8.595 -0.350 RESID 31 (Q): N 123.747 123.747 119.160 4.587 RESID 31 (Q): HA 3.793 3.793 4.576 -0.783 RESID 31 (Q): CA 59.982 59.982 57.429 2.553 RESID 31 (Q): CB 27.649 27.649 30.663 -3.014 RESID 31 (Q): H 8.502 8.502 7.792 0.710 RESID 32 (D): N 120.236 120.236 119.327 0.909 RESID 32 (D): HA 4.312 4.312 4.327 -0.015 RESID 32 (D): CA 57.220 57.220 56.936 0.284 RESID 32 (D): CB 40.536 40.536 39.824 0.712 RESID 32 (D): H 8.071 8.071 7.886 0.185 RESID 33 (K): N 115.876 115.876 119.350 -3.474 RESID 33 (K): HA 4.296 4.296 4.081 0.215 RESID 33 (K): CA 58.018 58.018 58.929 -0.911 RESID 33 (K): CB 34.135 34.135 31.835 2.300 RESID 33 (K): H 7.445 7.445 8.372 -0.927 RESID 34 (E): N 114.203 114.203 120.451 -6.248 RESID 34 (E): HA 4.603 4.603 4.059 0.544 RESID 34 (E): CA 55.109 55.109 59.013 -3.904 RESID 34 (E): CB 32.709 32.709 29.270 3.438 RESID 34 (E): H 8.665 8.665 8.705 -0.040 RESID 35 (G): N 109.243 109.243 105.640 3.603 RESID 35 (G): CA 45.970 45.970 45.857 0.113 RESID 35 (G): H 8.478 8.478 7.651 0.827 RESID 36 (I): N 120.726 120.726 120.590 0.136 RESID 36 (I): HA 4.348 4.348 3.978 0.370 RESID 36 (I): CA 57.631 57.631 63.372 -5.741 RESID 36 (I): CB 40.385 40.385 38.227 2.158 RESID 36 (I): H 6.114 6.114 7.843 -1.729 RESID 37 (P): HA 4.606 4.606 4.593 0.013 RESID 37 (P): CA 61.558 61.558 62.357 -0.799 RESID 37 (P): CB 31.759 31.759 34.199 -2.440 RESID 38 (P): HA 4.097 4.097 4.408 -0.311 RESID 38 (P): CA 66.022 66.022 64.867 1.155 RESID 38 (P): CB 32.892 32.892 32.655 0.237 RESID 39 (D): N 113.783 113.783 117.056 -3.273 RESID 39 (D): HA 4.394 4.394 4.946 -0.552 RESID 39 (D): CA 55.609 55.609 54.135 1.474 RESID 39 (D): CB 39.411 39.411 41.384 -1.973 RESID 39 (D): H 8.512 8.512 7.843 0.669 N HA C CA CB H RESID 24 (E): ----- -0.076 ----- 0.644 -0.505 ----- RESID 25 (N): 3.819 -0.202 ----- 0.214 -0.182 -0.399 RESID 26 (V): 2.105 -0.689 ----- 2.134 -0.691 -0.403 RESID 27 (K): -2.230 0.869 ----- 0.121 1.496 0.746 RESID 28 (A): 2.911 -0.090 ----- -0.248 -0.566 0.088 RESID 29 (K): 1.631 0.075 ----- 1.318 1.673 -0.559 RESID 30 (I): 4.262 -0.475 ----- 5.131 -0.651 -0.350 RESID 31 (Q): 4.587 -0.783 ----- 2.553 -3.014 0.710 RESID 32 (D): 0.909 -0.015 ----- 0.284 0.712 0.185 RESID 33 (K): -3.474 0.215 ----- -0.911 2.300 -0.927 RESID 34 (E): -6.248 0.544 ----- -3.904 3.438 -0.040 RESID 35 (G): 3.603 ----- ----- 0.113 ----- 0.827 RESID 36 (I): 0.136 0.370 ----- -5.741 2.158 -1.729 RESID 37 (P): ----- 0.013 ----- -0.799 -2.440 ----- RESID 38 (P): ----- -0.311 ----- 1.155 0.237 ----- RESID 39 (D): -3.273 -0.552 ----- 1.474 -1.973 0.669 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 14 Average Difference: -0.681 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 18 Average Difference: 0.083 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.411 ppm Count: 17 Average Difference: -0.065 +/- 2.484 ppm DATA CS_STAT_INFO CB RMS: 1.951 ppm Count: 16 Average Difference: 0.101 +/- 2.012 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 14 Average Difference: 0.070 +/- 0.724 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.445 0.227 RESID 23 (I): HA 3.620 3.620 4.280 -0.660 RESID 23 (I): CA 62.149 62.149 61.303 0.846 RESID 23 (I): CB 34.389 34.389 38.275 -3.886 RESID 23 (I): H 8.504 8.504 8.069 0.435 RESID 24 (E): HA 3.879 3.879 4.336 -0.457 RESID 24 (E): CA 60.225 60.225 58.115 2.110 RESID 24 (E): CB 28.328 28.328 29.876 -1.548 RESID 25 (N): N 121.465 121.465 118.480 2.985 RESID 25 (N): HA 4.505 4.505 4.555 -0.050 RESID 25 (N): CA 56.035 56.035 55.970 0.065 RESID 25 (N): CB 38.329 38.329 38.089 0.240 RESID 25 (N): H 7.903 7.903 8.492 -0.589 RESID 26 (V): N 122.565 122.565 119.973 2.592 RESID 26 (V): HA 3.367 3.367 3.928 -0.561 RESID 26 (V): CA 67.668 67.668 65.010 2.658 RESID 26 (V): CB 30.877 30.877 31.695 -0.818 RESID 26 (V): H 8.103 8.103 8.293 -0.190 RESID 27 (K): N 119.302 119.302 119.999 -0.697 RESID 27 (K): HA 4.558 4.558 4.090 0.468 RESID 27 (K): CA 59.265 59.265 58.613 0.652 RESID 27 (K): CB 33.713 33.713 32.584 1.129 RESID 27 (K): H 8.509 8.509 7.785 0.724 RESID 28 (A): N 123.716 123.716 121.039 2.677 RESID 28 (A): HA 4.136 4.136 4.208 -0.072 RESID 28 (A): CA 55.340 55.340 55.370 -0.030 RESID 28 (A): CB 17.788 17.788 18.731 -0.943 RESID 28 (A): H 7.961 7.961 8.085 -0.124 RESID 29 (K): N 120.704 120.704 119.811 0.893 RESID 29 (K): HA 4.178 4.178 4.080 0.098 RESID 29 (K): CA 59.619 59.619 59.413 0.206 RESID 29 (K): CB 33.293 33.293 32.017 1.276 RESID 29 (K): H 7.884 7.884 7.757 0.127 RESID 30 (I): N 121.823 121.823 119.918 1.905 RESID 30 (I): HA 3.480 3.480 3.852 -0.372 RESID 30 (I): CA 66.081 66.081 62.834 3.248 RESID 30 (I): CB 36.871 36.871 37.930 -1.059 RESID 30 (I): H 8.245 8.245 7.639 0.606 RESID 31 (Q): N 123.747 123.747 118.712 5.035 RESID 31 (Q): HA 3.793 3.793 3.900 -0.107 RESID 31 (Q): CA 59.982 59.982 55.351 4.631 RESID 31 (Q): CB 27.649 27.649 28.438 -0.788 RESID 31 (Q): H 8.502 8.502 7.813 0.689 RESID 32 (D): N 120.236 120.236 118.830 1.406 RESID 32 (D): HA 4.312 4.312 4.499 -0.187 RESID 32 (D): CA 57.220 57.220 56.054 1.166 RESID 32 (D): CB 40.536 40.536 39.893 0.643 RESID 32 (D): H 8.071 8.071 7.771 0.300 RESID 33 (K): N 115.876 115.876 118.803 -2.927 RESID 33 (K): HA 4.296 4.296 4.114 0.182 RESID 33 (K): CA 58.018 58.018 58.504 -0.486 RESID 33 (K): CB 34.135 34.135 32.639 1.496 RESID 33 (K): H 7.445 7.445 7.797 -0.352 RESID 34 (E): N 114.203 114.203 121.798 -7.595 RESID 34 (E): HA 4.603 4.603 3.959 0.644 RESID 34 (E): CA 55.109 55.109 58.738 -3.629 RESID 34 (E): CB 32.709 32.709 29.136 3.573 RESID 34 (E): H 8.665 8.665 8.077 0.588 RESID 35 (G): N 109.243 109.243 105.829 3.414 RESID 35 (G): CA 45.970 45.970 44.789 1.181 RESID 35 (G): H 8.478 8.478 7.981 0.497 RESID 36 (I): N 120.726 120.726 121.123 -0.397 RESID 36 (I): HA 4.348 4.348 4.071 0.277 RESID 36 (I): CA 57.631 57.631 62.126 -4.495 RESID 36 (I): CB 40.385 40.385 39.040 1.345 RESID 36 (I): H 6.114 6.114 7.759 -1.645 RESID 37 (P): HA 4.606 4.606 4.142 0.464 RESID 37 (P): CA 61.558 61.558 63.065 -1.507 RESID 37 (P): CB 31.759 31.759 31.212 0.547 RESID 38 (P): HA 4.097 4.097 4.234 -0.137 RESID 38 (P): CA 66.022 66.022 64.281 1.741 RESID 38 (P): CB 32.892 32.892 31.745 1.147 RESID 39 (D): N 113.783 113.783 118.894 -5.111 RESID 39 (D): HA 4.394 4.394 4.502 -0.108 RESID 39 (D): CA 55.609 55.609 53.765 1.844 RESID 39 (D): CB 39.411 39.411 40.644 -1.233 RESID 39 (D): H 8.512 8.512 7.885 0.627 N HA C CA CB H RESID 24 (E): ----- -0.457 ----- 2.110 -1.548 ----- RESID 25 (N): 2.985 -0.050 ----- 0.065 0.240 -0.589 RESID 26 (V): 2.592 -0.561 ----- 2.658 -0.818 -0.190 RESID 27 (K): -0.697 0.468 ----- 0.652 1.129 0.724 RESID 28 (A): 2.677 -0.072 ----- -0.030 -0.943 -0.124 RESID 29 (K): 0.893 0.098 ----- 0.206 1.276 0.127 RESID 30 (I): 1.905 -0.372 ----- 3.248 -1.059 0.606 RESID 31 (Q): 5.035 -0.107 ----- 4.631 -0.788 0.689 RESID 32 (D): 1.406 -0.187 ----- 1.166 0.643 0.300 RESID 33 (K): -2.927 0.182 ----- -0.486 1.496 -0.352 RESID 34 (E): -7.595 0.644 ----- -3.629 3.573 0.588 RESID 35 (G): 3.414 ----- ----- 1.181 ----- 0.497 RESID 36 (I): -0.397 0.277 ----- -4.495 1.345 -1.645 RESID 37 (P): ----- 0.464 ----- -1.507 0.547 ----- RESID 38 (P): ----- -0.137 ----- 1.741 1.147 ----- RESID 39 (D): -5.111 -0.108 ----- 1.844 -1.233 0.627 DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 14 Average Difference: -0.315 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 18 Average Difference: 0.034 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.298 ppm Count: 17 Average Difference: -0.600 +/- 2.286 ppm DATA CS_STAT_INFO CB RMS: 1.661 ppm Count: 16 Average Difference: -0.070 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 14 Average Difference: -0.121 +/- 0.661 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 118.421 3.251 RESID 23 (I): HA 3.620 3.620 4.204 -0.584 RESID 23 (I): CA 62.149 62.149 62.538 -0.389 RESID 23 (I): CB 34.389 34.389 38.433 -4.044 RESID 23 (I): H 8.504 8.504 7.785 0.719 RESID 24 (E): HA 3.879 3.879 4.218 -0.339 RESID 24 (E): CA 60.225 60.225 60.236 -0.011 RESID 24 (E): CB 28.328 28.328 29.289 -0.961 RESID 25 (N): N 121.465 121.465 117.108 4.357 RESID 25 (N): HA 4.505 4.505 4.562 -0.057 RESID 25 (N): CA 56.035 56.035 56.217 -0.181 RESID 25 (N): CB 38.329 38.329 37.900 0.429 RESID 25 (N): H 7.903 7.903 8.640 -0.737 RESID 26 (V): N 122.565 122.565 117.482 5.083 RESID 26 (V): HA 3.367 3.367 3.979 -0.612 RESID 26 (V): CA 67.668 67.668 65.209 2.459 RESID 26 (V): CB 30.877 30.877 31.588 -0.711 RESID 26 (V): H 8.103 8.103 8.491 -0.388 RESID 27 (K): N 119.302 119.302 120.638 -1.336 RESID 27 (K): HA 4.558 4.558 4.177 0.381 RESID 27 (K): CA 59.265 59.265 58.401 0.864 RESID 27 (K): CB 33.713 33.713 32.819 0.894 RESID 27 (K): H 8.509 8.509 7.652 0.857 RESID 28 (A): N 123.716 123.716 121.888 1.828 RESID 28 (A): HA 4.136 4.136 4.019 0.117 RESID 28 (A): CA 55.340 55.340 55.236 0.103 RESID 28 (A): CB 17.788 17.788 18.705 -0.917 RESID 28 (A): H 7.961 7.961 7.368 0.593 RESID 29 (K): N 120.704 120.704 119.356 1.348 RESID 29 (K): HA 4.178 4.178 4.049 0.129 RESID 29 (K): CA 59.619 59.619 59.120 0.499 RESID 29 (K): CB 33.293 33.293 31.904 1.389 RESID 29 (K): H 7.884 7.884 7.668 0.216 RESID 30 (I): N 121.823 121.823 120.270 1.553 RESID 30 (I): HA 3.480 3.480 3.912 -0.432 RESID 30 (I): CA 66.081 66.081 63.301 2.780 RESID 30 (I): CB 36.871 36.871 38.155 -1.284 RESID 30 (I): H 8.245 8.245 7.631 0.614 RESID 31 (Q): N 123.747 123.747 117.058 6.689 RESID 31 (Q): HA 3.793 3.793 3.786 0.007 RESID 31 (Q): CA 59.982 59.982 54.553 5.429 RESID 31 (Q): CB 27.649 27.649 28.208 -0.559 RESID 31 (Q): H 8.502 8.502 7.609 0.893 RESID 32 (D): N 120.236 120.236 120.821 -0.585 RESID 32 (D): HA 4.312 4.312 4.793 -0.481 RESID 32 (D): CA 57.220 57.220 56.797 0.423 RESID 32 (D): CB 40.536 40.536 41.870 -1.334 RESID 32 (D): H 8.071 8.071 7.803 0.268 RESID 33 (K): N 115.876 115.876 118.740 -2.864 RESID 33 (K): HA 4.296 4.296 4.169 0.127 RESID 33 (K): CA 58.018 58.018 58.617 -0.599 RESID 33 (K): CB 34.135 34.135 32.290 1.845 RESID 33 (K): H 7.445 7.445 7.901 -0.456 RESID 34 (E): N 114.203 114.203 122.363 -8.160 RESID 34 (E): HA 4.603 4.603 3.850 0.753 RESID 34 (E): CA 55.109 55.109 58.962 -3.853 RESID 34 (E): CB 32.709 32.709 29.329 3.380 RESID 34 (E): H 8.665 8.665 8.065 0.600 RESID 35 (G): N 109.243 109.243 106.037 3.206 RESID 35 (G): CA 45.970 45.970 46.930 -0.960 RESID 35 (G): H 8.478 8.478 7.881 0.597 RESID 36 (I): N 120.726 120.726 118.753 1.973 RESID 36 (I): HA 4.348 4.348 4.273 0.075 RESID 36 (I): CA 57.631 57.631 61.432 -3.801 RESID 36 (I): CB 40.385 40.385 36.721 3.664 RESID 36 (I): H 6.114 6.114 7.488 -1.374 RESID 37 (P): HA 4.606 4.606 4.489 0.117 RESID 37 (P): CA 61.558 61.558 63.254 -1.696 RESID 37 (P): CB 31.759 31.759 32.383 -0.623 RESID 38 (P): HA 4.097 4.097 4.646 -0.549 RESID 38 (P): CA 66.022 66.022 63.971 2.051 RESID 38 (P): CB 32.892 32.892 32.716 0.176 RESID 39 (D): N 113.783 113.783 119.904 -6.121 RESID 39 (D): HA 4.394 4.394 4.881 -0.487 RESID 39 (D): CA 55.609 55.609 54.427 1.182 RESID 39 (D): CB 39.411 39.411 41.042 -1.631 RESID 39 (D): H 8.512 8.512 7.997 0.515 N HA C CA CB H RESID 24 (E): ----- -0.339 ----- -0.011 -0.961 ----- RESID 25 (N): 4.357 -0.057 ----- -0.181 0.429 -0.737 RESID 26 (V): 5.083 -0.612 ----- 2.459 -0.711 -0.388 RESID 27 (K): -1.336 0.381 ----- 0.864 0.894 0.857 RESID 28 (A): 1.828 0.117 ----- 0.103 -0.917 0.593 RESID 29 (K): 1.348 0.129 ----- 0.499 1.389 0.216 RESID 30 (I): 1.553 -0.432 ----- 2.780 -1.284 0.614 RESID 31 (Q): 6.689 0.007 ----- 5.429 -0.559 0.893 RESID 32 (D): -0.585 -0.481 ----- 0.423 -1.334 0.268 RESID 33 (K): -2.864 0.127 ----- -0.599 1.845 -0.456 RESID 34 (E): -8.160 0.753 ----- -3.853 3.380 0.600 RESID 35 (G): 3.206 ----- ----- -0.960 ----- 0.597 RESID 36 (I): 1.973 0.075 ----- -3.801 3.664 -1.374 RESID 37 (P): ----- 0.117 ----- -1.696 -0.623 ----- RESID 38 (P): ----- -0.549 ----- 2.051 0.176 ----- RESID 39 (D): -6.121 -0.487 ----- 1.182 -1.631 0.515 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 14 Average Difference: -0.730 +/- 4.195 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 18 Average Difference: 0.077 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.219 ppm Count: 17 Average Difference: -0.253 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 1.881 ppm Count: 16 Average Difference: 0.018 +/- 1.943 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 14 Average Difference: -0.208 +/- 0.683 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 121.616 0.056 RESID 23 (I): HA 3.620 3.620 4.355 -0.735 RESID 23 (I): CA 62.149 62.149 60.895 1.254 RESID 23 (I): CB 34.389 34.389 38.265 -3.876 RESID 23 (I): H 8.504 8.504 8.188 0.316 RESID 24 (E): HA 3.879 3.879 3.927 -0.048 RESID 24 (E): CA 60.225 60.225 59.344 0.881 RESID 24 (E): CB 28.328 28.328 29.758 -1.430 RESID 25 (N): N 121.465 121.465 116.389 5.076 RESID 25 (N): HA 4.505 4.505 4.522 -0.017 RESID 25 (N): CA 56.035 56.035 55.934 0.101 RESID 25 (N): CB 38.329 38.329 38.003 0.326 RESID 25 (N): H 7.903 7.903 7.940 -0.037 RESID 26 (V): N 122.565 122.565 119.623 2.942 RESID 26 (V): HA 3.367 3.367 3.977 -0.610 RESID 26 (V): CA 67.668 67.668 64.692 2.976 RESID 26 (V): CB 30.877 30.877 31.865 -0.988 RESID 26 (V): H 8.103 8.103 8.436 -0.333 RESID 27 (K): N 119.302 119.302 118.512 0.790 RESID 27 (K): HA 4.558 4.558 4.167 0.391 RESID 27 (K): CA 59.265 59.265 58.563 0.702 RESID 27 (K): CB 33.713 33.713 32.411 1.302 RESID 27 (K): H 8.509 8.509 7.664 0.845 RESID 28 (A): N 123.716 123.716 120.442 3.274 RESID 28 (A): HA 4.136 4.136 4.292 -0.156 RESID 28 (A): CA 55.340 55.340 54.886 0.454 RESID 28 (A): CB 17.788 17.788 18.783 -0.995 RESID 28 (A): H 7.961 7.961 7.639 0.322 RESID 29 (K): N 120.704 120.704 120.097 0.607 RESID 29 (K): HA 4.178 4.178 4.076 0.102 RESID 29 (K): CA 59.619 59.619 59.557 0.062 RESID 29 (K): CB 33.293 33.293 31.828 1.465 RESID 29 (K): H 7.884 7.884 7.742 0.142 RESID 30 (I): N 121.823 121.823 119.581 2.242 RESID 30 (I): HA 3.480 3.480 3.926 -0.446 RESID 30 (I): CA 66.081 66.081 63.140 2.941 RESID 30 (I): CB 36.871 36.871 37.572 -0.701 RESID 30 (I): H 8.245 8.245 7.545 0.700 RESID 31 (Q): N 123.747 123.747 116.221 7.526 RESID 31 (Q): HA 3.793 3.793 3.636 0.157 RESID 31 (Q): CA 59.982 59.982 56.855 3.127 RESID 31 (Q): CB 27.649 27.649 28.660 -1.011 RESID 31 (Q): H 8.502 8.502 7.985 0.517 RESID 32 (D): N 120.236 120.236 118.768 1.468 RESID 32 (D): HA 4.312 4.312 4.636 -0.324 RESID 32 (D): CA 57.220 57.220 55.746 1.474 RESID 32 (D): CB 40.536 40.536 41.932 -1.396 RESID 32 (D): H 8.071 8.071 7.731 0.340 RESID 33 (K): N 115.876 115.876 119.142 -3.266 RESID 33 (K): HA 4.296 4.296 4.308 -0.012 RESID 33 (K): CA 58.018 58.018 58.910 -0.891 RESID 33 (K): CB 34.135 34.135 32.969 1.166 RESID 33 (K): H 7.445 7.445 8.254 -0.809 RESID 34 (E): N 114.203 114.203 121.613 -7.410 RESID 34 (E): HA 4.603 4.603 3.889 0.714 RESID 34 (E): CA 55.109 55.109 58.894 -3.784 RESID 34 (E): CB 32.709 32.709 28.747 3.962 RESID 34 (E): H 8.665 8.665 8.611 0.054 RESID 35 (G): N 109.243 109.243 104.870 4.373 RESID 35 (G): CA 45.970 45.970 45.950 0.020 RESID 35 (G): H 8.478 8.478 7.359 1.119 RESID 36 (I): N 120.726 120.726 120.116 0.610 RESID 36 (I): HA 4.348 4.348 3.835 0.513 RESID 36 (I): CA 57.631 57.631 63.211 -5.580 RESID 36 (I): CB 40.385 40.385 37.797 2.588 RESID 36 (I): H 6.114 6.114 7.496 -1.382 RESID 37 (P): HA 4.606 4.606 4.175 0.431 RESID 37 (P): CA 61.558 61.558 63.880 -2.322 RESID 37 (P): CB 31.759 31.759 31.337 0.422 RESID 38 (P): HA 4.097 4.097 4.516 -0.419 RESID 38 (P): CA 66.022 66.022 63.611 2.411 RESID 38 (P): CB 32.892 32.892 33.457 -0.565 RESID 39 (D): N 113.783 113.783 121.687 -7.904 RESID 39 (D): HA 4.394 4.394 4.871 -0.477 RESID 39 (D): CA 55.609 55.609 54.320 1.289 RESID 39 (D): CB 39.411 39.411 41.158 -1.747 RESID 39 (D): H 8.512 8.512 8.443 0.069 N HA C CA CB H RESID 24 (E): ----- -0.048 ----- 0.881 -1.430 ----- RESID 25 (N): 5.076 -0.017 ----- 0.101 0.326 -0.037 RESID 26 (V): 2.942 -0.610 ----- 2.976 -0.988 -0.333 RESID 27 (K): 0.790 0.391 ----- 0.702 1.302 0.845 RESID 28 (A): 3.274 -0.156 ----- 0.454 -0.995 0.322 RESID 29 (K): 0.607 0.102 ----- 0.062 1.465 0.142 RESID 30 (I): 2.242 -0.446 ----- 2.941 -0.701 0.700 RESID 31 (Q): 7.526 0.157 ----- 3.127 -1.011 0.517 RESID 32 (D): 1.468 -0.324 ----- 1.474 -1.396 0.340 RESID 33 (K): -3.266 -0.012 ----- -0.891 1.166 -0.809 RESID 34 (E): -7.410 0.714 ----- -3.784 3.962 0.054 RESID 35 (G): 4.373 ----- ----- 0.020 ----- 1.119 RESID 36 (I): 0.610 0.513 ----- -5.580 2.588 -1.382 RESID 37 (P): ----- 0.431 ----- -2.322 0.422 ----- RESID 38 (P): ----- -0.419 ----- 2.411 -0.565 ----- RESID 39 (D): -7.904 -0.477 ----- 1.289 -1.747 0.069 DATA CS_STAT_INFO N RMS: 4.289 ppm Count: 14 Average Difference: -0.742 +/- 4.384 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 18 Average Difference: -0.021 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.322 ppm Count: 17 Average Difference: -0.301 +/- 2.373 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 16 Average Difference: 0.092 +/- 1.891 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 14 Average Difference: -0.133 +/- 0.650 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 120.783 0.889 RESID 23 (I): HA 3.620 3.620 4.127 -0.507 RESID 23 (I): CA 62.149 62.149 63.402 -1.253 RESID 23 (I): CB 34.389 34.389 38.288 -3.899 RESID 23 (I): H 8.504 8.504 8.013 0.491 RESID 24 (E): HA 3.879 3.879 4.084 -0.205 RESID 24 (E): CA 60.225 60.225 59.977 0.248 RESID 24 (E): CB 28.328 28.328 29.155 -0.827 RESID 25 (N): N 121.465 121.465 116.134 5.331 RESID 25 (N): HA 4.505 4.505 4.556 -0.051 RESID 25 (N): CA 56.035 56.035 56.379 -0.344 RESID 25 (N): CB 38.329 38.329 38.086 0.243 RESID 25 (N): H 7.903 7.903 8.608 -0.705 RESID 26 (V): N 122.565 122.565 118.044 4.521 RESID 26 (V): HA 3.367 3.367 4.024 -0.657 RESID 26 (V): CA 67.668 67.668 65.238 2.430 RESID 26 (V): CB 30.877 30.877 31.916 -1.040 RESID 26 (V): H 8.103 8.103 8.010 0.093 RESID 27 (K): N 119.302 119.302 117.683 1.619 RESID 27 (K): HA 4.558 4.558 4.383 0.175 RESID 27 (K): CA 59.265 59.265 57.235 2.030 RESID 27 (K): CB 33.713 33.713 33.154 0.559 RESID 27 (K): H 8.509 8.509 7.729 0.780 RESID 28 (A): N 123.716 123.716 124.000 -0.284 RESID 28 (A): HA 4.136 4.136 4.225 -0.089 RESID 28 (A): CA 55.340 55.340 55.088 0.252 RESID 28 (A): CB 17.788 17.788 18.710 -0.922 RESID 28 (A): H 7.961 7.961 8.662 -0.701 RESID 29 (K): N 120.704 120.704 119.030 1.674 RESID 29 (K): HA 4.178 4.178 4.104 0.074 RESID 29 (K): CA 59.619 59.619 59.303 0.316 RESID 29 (K): CB 33.293 33.293 31.487 1.806 RESID 29 (K): H 7.884 7.884 7.924 -0.040 RESID 30 (I): N 121.823 121.823 121.563 0.260 RESID 30 (I): HA 3.480 3.480 3.915 -0.435 RESID 30 (I): CA 66.081 66.081 64.043 2.038 RESID 30 (I): CB 36.871 36.871 38.305 -1.434 RESID 30 (I): H 8.245 8.245 7.949 0.296 RESID 31 (Q): N 123.747 123.747 116.525 7.222 RESID 31 (Q): HA 3.793 3.793 4.095 -0.302 RESID 31 (Q): CA 59.982 59.982 54.717 5.265 RESID 31 (Q): CB 27.649 27.649 28.492 -0.843 RESID 31 (Q): H 8.502 8.502 8.131 0.371 RESID 32 (D): N 120.236 120.236 119.946 0.290 RESID 32 (D): HA 4.312 4.312 4.538 -0.226 RESID 32 (D): CA 57.220 57.220 57.080 0.140 RESID 32 (D): CB 40.536 40.536 41.610 -1.074 RESID 32 (D): H 8.071 8.071 7.823 0.248 RESID 33 (K): N 115.876 115.876 114.901 0.975 RESID 33 (K): HA 4.296 4.296 4.348 -0.052 RESID 33 (K): CA 58.018 58.018 57.864 0.154 RESID 33 (K): CB 34.135 34.135 33.962 0.172 RESID 33 (K): H 7.445 7.445 7.744 -0.299 RESID 34 (E): N 114.203 114.203 121.102 -6.899 RESID 34 (E): HA 4.603 4.603 3.850 0.753 RESID 34 (E): CA 55.109 55.109 59.058 -3.949 RESID 34 (E): CB 32.709 32.709 29.444 3.265 RESID 34 (E): H 8.665 8.665 7.786 0.879 RESID 35 (G): N 109.243 109.243 105.796 3.447 RESID 35 (G): CA 45.970 45.970 47.121 -1.151 RESID 35 (G): H 8.478 8.478 8.401 0.077 RESID 36 (I): N 120.726 120.726 119.829 0.897 RESID 36 (I): HA 4.348 4.348 4.205 0.143 RESID 36 (I): CA 57.631 57.631 60.971 -3.340 RESID 36 (I): CB 40.385 40.385 36.603 3.782 RESID 36 (I): H 6.114 6.114 7.939 -1.825 RESID 37 (P): HA 4.606 4.606 4.445 0.161 RESID 37 (P): CA 61.558 61.558 63.862 -2.304 RESID 37 (P): CB 31.759 31.759 33.541 -1.782 RESID 38 (P): HA 4.097 4.097 4.502 -0.405 RESID 38 (P): CA 66.022 66.022 63.271 2.751 RESID 38 (P): CB 32.892 32.892 31.476 1.416 RESID 39 (D): N 113.783 113.783 117.787 -4.004 RESID 39 (D): HA 4.394 4.394 4.623 -0.229 RESID 39 (D): CA 55.609 55.609 54.878 0.731 RESID 39 (D): CB 39.411 39.411 41.957 -2.546 RESID 39 (D): H 8.512 8.512 7.970 0.542 N HA C CA CB H RESID 24 (E): ----- -0.205 ----- 0.248 -0.827 ----- RESID 25 (N): 5.331 -0.051 ----- -0.344 0.243 -0.705 RESID 26 (V): 4.521 -0.657 ----- 2.430 -1.040 0.093 RESID 27 (K): 1.619 0.175 ----- 2.030 0.559 0.780 RESID 28 (A): -0.284 -0.089 ----- 0.252 -0.922 -0.701 RESID 29 (K): 1.674 0.074 ----- 0.316 1.806 -0.040 RESID 30 (I): 0.260 -0.435 ----- 2.038 -1.434 0.296 RESID 31 (Q): 7.222 -0.302 ----- 5.265 -0.843 0.371 RESID 32 (D): 0.290 -0.226 ----- 0.140 -1.074 0.248 RESID 33 (K): 0.975 -0.052 ----- 0.154 0.172 -0.299 RESID 34 (E): -6.899 0.753 ----- -3.949 3.265 0.879 RESID 35 (G): 3.447 ----- ----- -1.151 ----- 0.077 RESID 36 (I): 0.897 0.143 ----- -3.340 3.782 -1.825 RESID 37 (P): ----- 0.161 ----- -2.304 -1.782 ----- RESID 38 (P): ----- -0.405 ----- 2.751 1.416 ----- RESID 39 (D): -4.004 -0.229 ----- 0.731 -2.546 0.542 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 14 Average Difference: -1.138 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 18 Average Difference: 0.085 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.241 ppm Count: 17 Average Difference: -0.236 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 1.969 ppm Count: 16 Average Difference: 0.195 +/- 2.023 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 14 Average Difference: -0.015 +/- 0.714 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 23 (I): N 121.672 121.672 119.485 2.187 RESID 23 (I): HA 3.620 3.620 4.347 -0.727 RESID 23 (I): CA 62.149 62.149 60.902 1.247 RESID 23 (I): CB 34.389 34.389 37.716 -3.327 RESID 23 (I): H 8.504 8.504 8.238 0.266 RESID 24 (E): HA 3.879 3.879 3.497 0.382 RESID 24 (E): CA 60.225 60.225 57.993 2.232 RESID 24 (E): CB 28.328 28.328 29.053 -0.725 RESID 25 (N): N 121.465 121.465 117.241 4.224 RESID 25 (N): HA 4.505 4.505 4.569 -0.064 RESID 25 (N): CA 56.035 56.035 55.977 0.058 RESID 25 (N): CB 38.329 38.329 38.274 0.055 RESID 25 (N): H 7.903 7.903 8.569 -0.666 RESID 26 (V): N 122.565 122.565 117.804 4.761 RESID 26 (V): HA 3.367 3.367 4.347 -0.980 RESID 26 (V): CA 67.668 67.668 64.133 3.535 RESID 26 (V): CB 30.877 30.877 32.484 -1.607 RESID 26 (V): H 8.103 8.103 7.656 0.447 RESID 27 (K): N 119.302 119.302 121.481 -2.179 RESID 27 (K): HA 4.558 4.558 3.834 0.724 RESID 27 (K): CA 59.265 59.265 59.422 -0.157 RESID 27 (K): CB 33.713 33.713 31.855 1.857 RESID 27 (K): H 8.509 8.509 8.058 0.451 RESID 28 (A): N 123.716 123.716 120.837 2.879 RESID 28 (A): HA 4.136 4.136 4.101 0.035 RESID 28 (A): CA 55.340 55.340 55.806 -0.466 RESID 28 (A): CB 17.788 17.788 17.964 -0.176 RESID 28 (A): H 7.961 7.961 8.229 -0.268 RESID 29 (K): N 120.704 120.704 119.505 1.199 RESID 29 (K): HA 4.178 4.178 4.037 0.141 RESID 29 (K): CA 59.619 59.619 59.245 0.374 RESID 29 (K): CB 33.293 33.293 31.962 1.331 RESID 29 (K): H 7.884 7.884 8.352 -0.468 RESID 30 (I): N 121.823 121.823 118.032 3.791 RESID 30 (I): HA 3.480 3.480 4.009 -0.529 RESID 30 (I): CA 66.081 66.081 63.246 2.835 RESID 30 (I): CB 36.871 36.871 38.154 -1.283 RESID 30 (I): H 8.245 8.245 8.695 -0.450 RESID 31 (Q): N 123.747 123.747 120.618 3.129 RESID 31 (Q): HA 3.793 3.793 4.039 -0.246 RESID 31 (Q): CA 59.982 59.982 60.029 -0.047 RESID 31 (Q): CB 27.649 27.649 28.247 -0.598 RESID 31 (Q): H 8.502 8.502 7.814 0.688 RESID 32 (D): N 120.236 120.236 119.284 0.952 RESID 32 (D): HA 4.312 4.312 4.234 0.078 RESID 32 (D): CA 57.220 57.220 57.788 -0.568 RESID 32 (D): CB 40.536 40.536 40.713 -0.177 RESID 32 (D): H 8.071 8.071 8.062 0.009 RESID 33 (K): N 115.876 115.876 117.390 -1.514 RESID 33 (K): HA 4.296 4.296 4.155 0.141 RESID 33 (K): CA 58.018 58.018 58.875 -0.857 RESID 33 (K): CB 34.135 34.135 32.359 1.776 RESID 33 (K): H 7.445 7.445 7.664 -0.219 RESID 34 (E): N 114.203 114.203 121.749 -7.546 RESID 34 (E): HA 4.603 4.603 4.242 0.361 RESID 34 (E): CA 55.109 55.109 58.900 -3.791 RESID 34 (E): CB 32.709 32.709 29.995 2.714 RESID 34 (E): H 8.665 8.665 7.560 1.105 RESID 35 (G): N 109.243 109.243 105.455 3.788 RESID 35 (G): CA 45.970 45.970 44.342 1.628 RESID 35 (G): H 8.478 8.478 8.474 0.004 RESID 36 (I): N 120.726 120.726 118.876 1.850 RESID 36 (I): HA 4.348 4.348 4.037 0.311 RESID 36 (I): CA 57.631 57.631 63.118 -5.487 RESID 36 (I): CB 40.385 40.385 38.538 1.847 RESID 36 (I): H 6.114 6.114 7.369 -1.255 RESID 37 (P): HA 4.606 4.606 4.661 -0.055 RESID 37 (P): CA 61.558 61.558 62.201 -0.643 RESID 37 (P): CB 31.759 31.759 32.597 -0.838 RESID 38 (P): HA 4.097 4.097 4.297 -0.200 RESID 38 (P): CA 66.022 66.022 65.713 0.309 RESID 38 (P): CB 32.892 32.892 32.092 0.800 RESID 39 (D): N 113.783 113.783 120.305 -6.522 RESID 39 (D): HA 4.394 4.394 4.820 -0.426 RESID 39 (D): CA 55.609 55.609 54.081 1.528 RESID 39 (D): CB 39.411 39.411 40.407 -0.996 RESID 39 (D): H 8.512 8.512 7.914 0.598 N HA C CA CB H RESID 24 (E): ----- 0.382 ----- 2.232 -0.725 ----- RESID 25 (N): 4.224 -0.064 ----- 0.058 0.055 -0.666 RESID 26 (V): 4.761 -0.980 ----- 3.535 -1.607 0.447 RESID 27 (K): -2.179 0.724 ----- -0.157 1.857 0.451 RESID 28 (A): 2.879 0.035 ----- -0.466 -0.176 -0.268 RESID 29 (K): 1.199 0.141 ----- 0.374 1.331 -0.468 RESID 30 (I): 3.791 -0.529 ----- 2.835 -1.283 -0.450 RESID 31 (Q): 3.129 -0.246 ----- -0.047 -0.598 0.688 RESID 32 (D): 0.952 0.078 ----- -0.568 -0.177 0.009 RESID 33 (K): -1.514 0.141 ----- -0.857 1.776 -0.219 RESID 34 (E): -7.546 0.361 ----- -3.791 2.714 1.105 RESID 35 (G): 3.788 ----- ----- 1.628 ----- 0.004 RESID 36 (I): 1.850 0.311 ----- -5.487 1.847 -1.255 RESID 37 (P): ----- -0.055 ----- -0.643 -0.838 ----- RESID 38 (P): ----- -0.200 ----- 0.309 0.800 ----- RESID 39 (D): -6.522 -0.426 ----- 1.528 -0.996 0.598 DATA CS_STAT_INFO N RMS: 3.821 ppm Count: 14 Average Difference: -0.786 +/- 3.880 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 18 Average Difference: 0.070 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.149 ppm Count: 17 Average Difference: -0.102 +/- 2.212 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 16 Average Difference: -0.041 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 14 Average Difference: -0.017 +/- 0.625 ppm