For BMRB entry 25808: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 120.435 5.795 RESID 2 (L): H 8.420 8.420 8.348 0.072 RESID 3 (I): N 120.270 120.270 114.787 5.483 RESID 3 (I): H 8.842 8.842 8.552 0.290 RESID 4 (K): N 118.170 118.170 122.111 -3.941 RESID 4 (K): H 8.450 8.450 7.932 0.518 RESID 5 (V): N 121.360 121.360 123.306 -1.946 RESID 5 (V): H 8.934 8.934 8.725 0.209 RESID 6 (K): N 128.250 128.250 125.557 2.693 RESID 6 (K): H 8.970 8.970 8.681 0.289 RESID 7 (T): N 116.878 116.878 118.397 -1.519 RESID 7 (T): H 8.758 8.758 8.145 0.613 RESID 8 (L): N 121.010 121.010 122.341 -1.331 RESID 8 (L): H 9.014 9.014 8.759 0.255 RESID 9 (T): N 105.948 105.948 111.545 -5.597 RESID 9 (T): H 7.557 7.557 7.667 -0.110 RESID 10 (G): N 109.750 109.750 110.495 -0.745 RESID 10 (G): H 7.810 7.810 7.512 0.298 RESID 11 (K): N 121.938 121.938 120.355 1.583 RESID 11 (K): H 8.549 8.549 7.804 0.745 RESID 12 (E): N 124.152 124.152 125.935 -1.783 RESID 12 (E): H 8.549 8.549 8.606 -0.057 RESID 13 (I): N 124.080 124.080 126.320 -2.240 RESID 13 (I): H 9.045 9.045 8.752 0.293 RESID 14 (E): N 126.180 126.180 126.453 -0.273 RESID 14 (E): H 8.614 8.614 8.606 0.008 RESID 16 (D): N 124.030 124.030 121.133 2.897 RESID 16 (D): H 8.130 8.130 8.413 -0.283 RESID 17 (I): N 116.395 116.395 118.281 -1.886 RESID 17 (I): H 9.010 9.010 7.874 1.136 RESID 20 (T): N 98.680 98.680 111.222 -12.542 RESID 20 (T): H 6.600 6.600 7.895 -1.295 RESID 21 (D): N 123.070 123.070 122.832 0.238 RESID 21 (D): H 7.715 7.715 7.512 0.203 RESID 22 (K): N 119.350 119.350 120.362 -1.012 RESID 22 (K): H 8.450 8.450 8.343 0.107 RESID 23 (V): N 125.570 125.570 122.583 2.987 RESID 23 (V): H 9.140 9.140 8.140 1.000 RESID 24 (E): N 117.810 117.810 117.435 0.375 RESID 24 (E): H 8.530 8.530 8.437 0.093 RESID 25 (R): N 118.710 118.710 119.345 -0.635 RESID 25 (R): H 7.350 7.350 7.579 -0.229 RESID 26 (I): N 120.390 120.390 120.230 0.160 RESID 26 (I): H 7.690 7.690 7.647 0.043 RESID 27 (K): N 116.840 116.840 119.427 -2.587 RESID 27 (K): H 7.660 7.660 7.773 -0.113 RESID 28 (E): N 121.065 121.065 119.457 1.608 RESID 28 (E): H 7.697 7.697 7.793 -0.096 RESID 29 (R): N 120.170 120.170 118.828 1.342 RESID 29 (R): H 7.980 7.980 7.675 0.305 RESID 30 (V): N 121.900 121.900 119.609 2.291 RESID 30 (V): H 8.340 8.340 7.708 0.632 RESID 32 (E): N 119.300 119.300 116.097 3.203 RESID 32 (E): H 7.850 7.850 7.866 -0.016 RESID 33 (K): N 115.140 115.140 119.318 -4.178 RESID 33 (K): H 7.260 7.260 7.434 -0.174 RESID 34 (E): N 115.289 115.289 116.217 -0.928 RESID 34 (E): H 8.570 8.570 8.300 0.270 RESID 35 (G): N 108.850 108.850 107.871 0.979 RESID 35 (G): H 8.490 8.490 7.924 0.566 RESID 36 (I): N 120.200 120.200 120.152 0.048 RESID 36 (I): H 6.220 6.220 7.272 -1.052 RESID 39 (Q): N 114.550 114.550 115.811 -1.261 RESID 39 (Q): H 8.785 8.785 8.743 0.042 RESID 40 (Q): N 116.460 116.460 115.762 0.698 RESID 40 (Q): H 7.837 7.837 7.541 0.296 RESID 41 (Q): N 118.230 118.230 119.349 -1.119 RESID 41 (Q): H 7.570 7.570 7.604 -0.034 RESID 42 (R): N 122.460 122.460 122.574 -0.114 RESID 42 (R): H 8.632 8.632 8.602 0.030 RESID 43 (L): N 123.300 123.300 125.487 -2.187 RESID 43 (L): H 8.410 8.410 8.740 -0.330 RESID 44 (I): N 123.440 123.440 125.863 -2.423 RESID 44 (I): H 9.135 9.135 8.900 0.235 RESID 45 (Y): N 125.069 125.069 126.228 -1.159 RESID 45 (Y): H 8.660 8.660 8.068 0.592 RESID 46 (S): N 126.030 126.030 120.693 5.337 RESID 46 (S): H 9.010 9.010 8.831 0.179 RESID 47 (G): N 103.450 103.450 108.027 -4.577 RESID 47 (G): H 8.296 8.296 8.128 0.168 RESID 48 (K): N 120.380 120.380 121.116 -0.736 RESID 48 (K): H 7.650 7.650 7.837 -0.187 RESID 49 (Q): N 123.650 123.650 120.026 3.624 RESID 49 (Q): H 8.701 8.701 8.580 0.121 RESID 50 (M): N 125.360 125.360 124.757 0.603 RESID 50 (M): H 8.490 8.490 8.102 0.388 RESID 51 (N): N 122.460 122.460 122.756 -0.296 RESID 51 (N): H 8.578 8.578 8.773 -0.195 RESID 52 (D): N 123.380 123.380 121.987 1.393 RESID 52 (D): H 8.440 8.440 8.881 -0.441 RESID 53 (E): N 114.144 114.144 117.042 -2.898 RESID 53 (E): H 8.710 8.710 8.467 0.243 RESID 54 (K): N 120.510 120.510 118.916 1.594 RESID 54 (K): H 7.447 7.447 7.713 -0.266 RESID 55 (T): N 108.508 108.508 110.664 -2.156 RESID 55 (T): H 9.089 9.089 8.480 0.609 RESID 56 (A): N 121.170 121.170 123.989 -2.819 RESID 56 (A): H 8.360 8.360 8.278 0.082 RESID 57 (A): N 119.900 119.900 120.390 -0.490 RESID 57 (A): H 8.410 8.410 7.944 0.466 RESID 58 (D): N 120.540 120.540 118.163 2.377 RESID 58 (D): H 7.840 7.840 7.934 -0.094 RESID 59 (Y): N 116.090 116.090 117.155 -1.065 RESID 59 (Y): H 7.270 7.270 7.543 -0.273 RESID 60 (K): N 115.229 115.229 115.088 0.141 RESID 60 (K): H 7.900 7.900 7.864 0.036 RESID 61 (I): N 118.436 118.436 119.213 -0.777 RESID 61 (I): H 7.020 7.020 7.371 -0.351 RESID 62 (L): N 125.618 125.618 126.100 -0.482 RESID 62 (L): H 7.488 7.488 7.715 -0.227 RESID 63 (G): N 107.220 107.220 108.170 -0.950 RESID 63 (G): H 8.595 8.595 8.294 0.301 RESID 64 (G): N 113.650 113.650 113.944 -0.294 RESID 64 (G): H 9.207 9.207 8.453 0.754 RESID 65 (S): N 117.870 117.870 117.449 0.421 RESID 65 (S): H 8.072 8.072 8.187 -0.115 RESID 66 (V): N 122.740 122.740 123.488 -0.748 RESID 66 (V): H 8.460 8.460 8.473 -0.013 RESID 67 (L): N 127.976 127.976 128.873 -0.897 RESID 67 (L): H 9.140 9.140 8.985 0.155 RESID 68 (H): N 119.550 119.550 119.218 0.332 RESID 68 (H): H 9.040 9.040 8.627 0.413 RESID 69 (L): N 123.036 123.036 124.609 -1.573 RESID 69 (L): H 8.104 8.104 8.313 -0.209 RESID 70 (V): N 125.480 125.480 123.048 2.432 RESID 70 (V): H 8.990 8.990 8.698 0.292 RESID 71 (L): N 121.910 121.910 126.183 -4.273 RESID 71 (L): H 8.128 8.128 8.029 0.099 RESID 72 (A): N 126.590 126.590 121.652 4.938 RESID 72 (A): H 8.480 8.480 8.021 0.459 RESID 73 (L): N 121.123 121.123 121.701 -0.578 RESID 73 (L): H 8.196 8.196 8.315 -0.119 RESID 74 (R): N 122.820 122.820 122.035 0.785 RESID 74 (R): H 8.370 8.370 8.871 -0.501 RESID 75 (G): N 111.100 111.100 107.091 4.009 RESID 75 (G): H 8.380 8.380 8.532 -0.152 N HA C CA CB H RESID 3 (I): 5.483 ----- ----- ----- ----- 0.290 RESID 4 (K): -3.941 ----- ----- ----- ----- 0.518 RESID 5 (V): -1.946 ----- ----- ----- ----- 0.209 RESID 6 (K): 2.693 ----- ----- ----- ----- 0.289 RESID 7 (T): -1.519 ----- ----- ----- ----- 0.613 RESID 8 (L): -1.331 ----- ----- ----- ----- 0.255 RESID 9 (T): -5.597 ----- ----- ----- ----- -0.110 RESID 10 (G): -0.745 ----- ----- ----- ----- 0.298 RESID 11 (K): 1.583 ----- ----- ----- ----- 0.745 RESID 12 (E): -1.783 ----- ----- ----- ----- -0.057 RESID 13 (I): -2.240 ----- ----- ----- ----- 0.293 RESID 14 (E): -0.273 ----- ----- ----- ----- 0.008 RESID 16 (D): 2.897 ----- ----- ----- ----- -0.283 RESID 17 (I): -1.886 ----- ----- ----- ----- 1.136 RESID 20 (T): -12.542 ----- ----- ----- ----- -1.295 RESID 21 (D): 0.238 ----- ----- ----- ----- 0.203 RESID 22 (K): -1.012 ----- ----- ----- ----- 0.107 RESID 23 (V): 2.987 ----- ----- ----- ----- 1.000 RESID 24 (E): 0.375 ----- ----- ----- ----- 0.093 RESID 25 (R): -0.635 ----- ----- ----- ----- -0.229 RESID 26 (I): 0.160 ----- ----- ----- ----- 0.043 RESID 27 (K): -2.587 ----- ----- ----- ----- -0.113 RESID 28 (E): 1.608 ----- ----- ----- ----- -0.096 RESID 29 (R): 1.342 ----- ----- ----- ----- 0.305 RESID 30 (V): 2.291 ----- ----- ----- ----- 0.632 RESID 32 (E): 3.203 ----- ----- ----- ----- -0.016 RESID 33 (K): -4.178 ----- ----- ----- ----- -0.174 RESID 34 (E): -0.928 ----- ----- ----- ----- 0.270 RESID 35 (G): 0.979 ----- ----- ----- ----- 0.566 RESID 36 (I): 0.048 ----- ----- ----- ----- -1.052 RESID 39 (Q): -1.261 ----- ----- ----- ----- 0.042 RESID 40 (Q): 0.698 ----- ----- ----- ----- 0.296 RESID 41 (Q): -1.119 ----- ----- ----- ----- -0.034 RESID 42 (R): -0.114 ----- ----- ----- ----- 0.030 RESID 43 (L): -2.187 ----- ----- ----- ----- -0.330 RESID 44 (I): -2.423 ----- ----- ----- ----- 0.235 RESID 45 (Y): -1.159 ----- ----- ----- ----- 0.592 RESID 46 (S): 5.337 ----- ----- ----- ----- 0.179 RESID 47 (G): -4.577 ----- ----- ----- ----- 0.168 RESID 48 (K): -0.736 ----- ----- ----- ----- -0.187 RESID 49 (Q): 3.624 ----- ----- ----- ----- 0.121 RESID 50 (M): 0.603 ----- ----- ----- ----- 0.388 RESID 51 (N): -0.296 ----- ----- ----- ----- -0.195 RESID 52 (D): 1.393 ----- ----- ----- ----- -0.441 RESID 53 (E): -2.898 ----- ----- ----- ----- 0.243 RESID 54 (K): 1.594 ----- ----- ----- ----- -0.266 RESID 55 (T): -2.156 ----- ----- ----- ----- 0.609 RESID 56 (A): -2.819 ----- ----- ----- ----- 0.082 RESID 57 (A): -0.490 ----- ----- ----- ----- 0.466 RESID 58 (D): 2.377 ----- ----- ----- ----- -0.094 RESID 59 (Y): -1.065 ----- ----- ----- ----- -0.273 RESID 60 (K): 0.141 ----- ----- ----- ----- 0.036 RESID 61 (I): -0.777 ----- ----- ----- ----- -0.351 RESID 62 (L): -0.482 ----- ----- ----- ----- -0.227 RESID 63 (G): -0.950 ----- ----- ----- ----- 0.301 RESID 64 (G): -0.294 ----- ----- ----- ----- 0.754 RESID 65 (S): 0.421 ----- ----- ----- ----- -0.115 RESID 66 (V): -0.748 ----- ----- ----- ----- -0.013 RESID 67 (L): -0.897 ----- ----- ----- ----- 0.155 RESID 68 (H): 0.332 ----- ----- ----- ----- 0.413 RESID 69 (L): -1.573 ----- ----- ----- ----- -0.209 RESID 70 (V): 2.432 ----- ----- ----- ----- 0.292 RESID 71 (L): -4.273 ----- ----- ----- ----- 0.099 RESID 72 (A): 4.938 ----- ----- ----- ----- 0.459 RESID 73 (L): -0.578 ----- ----- ----- ----- -0.119 RESID 74 (R): 0.785 ----- ----- ----- ----- -0.501 RESID 75 (G): 4.009 ----- ----- ----- ----- -0.152 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 68 Average Difference: 0.245 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 68 Average Difference: -0.103 +/- 0.401 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 119.034 7.196 RESID 2 (L): H 8.420 8.420 8.357 0.063 RESID 3 (I): N 120.270 120.270 115.550 4.720 RESID 3 (I): H 8.842 8.842 8.844 -0.002 RESID 4 (K): N 118.170 118.170 124.275 -6.105 RESID 4 (K): H 8.450 8.450 7.943 0.507 RESID 5 (V): N 121.360 121.360 124.984 -3.624 RESID 5 (V): H 8.934 8.934 8.711 0.223 RESID 6 (K): N 128.250 128.250 124.779 3.471 RESID 6 (K): H 8.970 8.970 8.420 0.550 RESID 7 (T): N 116.878 116.878 118.837 -1.959 RESID 7 (T): H 8.758 8.758 8.243 0.515 RESID 8 (L): N 121.010 121.010 123.229 -2.219 RESID 8 (L): H 9.014 9.014 8.833 0.181 RESID 9 (T): N 105.948 105.948 111.993 -6.045 RESID 9 (T): H 7.557 7.557 7.706 -0.149 RESID 10 (G): N 109.750 109.750 111.269 -1.519 RESID 10 (G): H 7.810 7.810 7.604 0.206 RESID 11 (K): N 121.938 121.938 120.432 1.506 RESID 11 (K): H 8.549 8.549 7.783 0.766 RESID 12 (E): N 124.152 124.152 124.830 -0.678 RESID 12 (E): H 8.549 8.549 8.561 -0.012 RESID 13 (I): N 124.080 124.080 125.935 -1.855 RESID 13 (I): H 9.045 9.045 8.439 0.606 RESID 14 (E): N 126.180 126.180 126.420 -0.240 RESID 14 (E): H 8.614 8.614 8.561 0.053 RESID 16 (D): N 124.030 124.030 121.791 2.239 RESID 16 (D): H 8.130 8.130 8.498 -0.368 RESID 17 (I): N 116.395 116.395 117.578 -1.183 RESID 17 (I): H 9.010 9.010 8.030 0.980 RESID 20 (T): N 98.680 98.680 105.967 -7.287 RESID 20 (T): H 6.600 6.600 7.921 -1.321 RESID 21 (D): N 123.070 123.070 123.966 -0.896 RESID 21 (D): H 7.715 7.715 7.572 0.143 RESID 22 (K): N 119.350 119.350 120.824 -1.474 RESID 22 (K): H 8.450 8.450 8.281 0.169 RESID 23 (V): N 125.570 125.570 122.480 3.090 RESID 23 (V): H 9.140 9.140 8.147 0.993 RESID 24 (E): N 117.810 117.810 117.339 0.471 RESID 24 (E): H 8.530 8.530 8.760 -0.230 RESID 25 (R): N 118.710 118.710 118.577 0.133 RESID 25 (R): H 7.350 7.350 7.678 -0.328 RESID 26 (I): N 120.390 120.390 120.472 -0.082 RESID 26 (I): H 7.690 7.690 7.366 0.324 RESID 27 (K): N 116.840 116.840 119.509 -2.669 RESID 27 (K): H 7.660 7.660 8.503 -0.843 RESID 28 (E): N 121.065 121.065 118.558 2.507 RESID 28 (E): H 7.697 7.697 8.047 -0.350 RESID 29 (R): N 120.170 120.170 120.546 -0.376 RESID 29 (R): H 7.980 7.980 7.604 0.376 RESID 30 (V): N 121.900 121.900 119.573 2.327 RESID 30 (V): H 8.340 8.340 7.719 0.621 RESID 32 (E): N 119.300 119.300 118.500 0.800 RESID 32 (E): H 7.850 7.850 7.823 0.027 RESID 33 (K): N 115.140 115.140 119.089 -3.949 RESID 33 (K): H 7.260 7.260 7.531 -0.271 RESID 34 (E): N 115.289 115.289 115.524 -0.235 RESID 34 (E): H 8.570 8.570 7.881 0.689 RESID 35 (G): N 108.850 108.850 108.616 0.234 RESID 35 (G): H 8.490 8.490 7.972 0.518 RESID 36 (I): N 120.200 120.200 120.057 0.143 RESID 36 (I): H 6.220 6.220 7.525 -1.305 RESID 39 (Q): N 114.550 114.550 116.591 -2.041 RESID 39 (Q): H 8.785 8.785 8.657 0.128 RESID 40 (Q): N 116.460 116.460 115.285 1.175 RESID 40 (Q): H 7.837 7.837 7.604 0.233 RESID 41 (Q): N 118.230 118.230 118.285 -0.055 RESID 41 (Q): H 7.570 7.570 7.664 -0.094 RESID 42 (R): N 122.460 122.460 121.875 0.585 RESID 42 (R): H 8.632 8.632 8.519 0.113 RESID 43 (L): N 123.300 123.300 126.783 -3.483 RESID 43 (L): H 8.410 8.410 8.630 -0.220 RESID 44 (I): N 123.440 123.440 125.216 -1.776 RESID 44 (I): H 9.135 9.135 9.028 0.107 RESID 45 (Y): N 125.069 125.069 124.203 0.866 RESID 45 (Y): H 8.660 8.660 8.011 0.649 RESID 46 (S): N 126.030 126.030 121.382 4.648 RESID 46 (S): H 9.010 9.010 9.121 -0.111 RESID 47 (G): N 103.450 103.450 107.138 -3.688 RESID 47 (G): H 8.296 8.296 8.066 0.230 RESID 48 (K): N 120.380 120.380 120.093 0.287 RESID 48 (K): H 7.650 7.650 7.896 -0.246 RESID 49 (Q): N 123.650 123.650 119.953 3.697 RESID 49 (Q): H 8.701 8.701 8.374 0.327 RESID 50 (M): N 125.360 125.360 119.608 5.752 RESID 50 (M): H 8.490 8.490 7.889 0.601 RESID 51 (N): N 122.460 122.460 121.009 1.451 RESID 51 (N): H 8.578 8.578 8.092 0.486 RESID 52 (D): N 123.380 123.380 120.988 2.392 RESID 52 (D): H 8.440 8.440 8.891 -0.451 RESID 53 (E): N 114.144 114.144 116.570 -2.426 RESID 53 (E): H 8.710 8.710 8.348 0.362 RESID 54 (K): N 120.510 120.510 118.847 1.663 RESID 54 (K): H 7.447 7.447 7.809 -0.362 RESID 55 (T): N 108.508 108.508 109.930 -1.422 RESID 55 (T): H 9.089 9.089 8.495 0.594 RESID 56 (A): N 121.170 121.170 124.324 -3.154 RESID 56 (A): H 8.360 8.360 8.301 0.059 RESID 57 (A): N 119.900 119.900 119.745 0.155 RESID 57 (A): H 8.410 8.410 7.989 0.421 RESID 58 (D): N 120.540 120.540 118.510 2.030 RESID 58 (D): H 7.840 7.840 7.907 -0.067 RESID 59 (Y): N 116.090 116.090 116.721 -0.631 RESID 59 (Y): H 7.270 7.270 7.511 -0.241 RESID 60 (K): N 115.229 115.229 115.525 -0.296 RESID 60 (K): H 7.900 7.900 7.807 0.093 RESID 61 (I): N 118.436 118.436 119.438 -1.002 RESID 61 (I): H 7.020 7.020 7.412 -0.392 RESID 62 (L): N 125.618 125.618 126.253 -0.635 RESID 62 (L): H 7.488 7.488 7.859 -0.371 RESID 63 (G): N 107.220 107.220 108.383 -1.163 RESID 63 (G): H 8.595 8.595 8.413 0.182 RESID 64 (G): N 113.650 113.650 114.167 -0.517 RESID 64 (G): H 9.207 9.207 8.497 0.710 RESID 65 (S): N 117.870 117.870 116.912 0.958 RESID 65 (S): H 8.072 8.072 8.095 -0.023 RESID 66 (V): N 122.740 122.740 122.144 0.596 RESID 66 (V): H 8.460 8.460 8.451 0.009 RESID 67 (L): N 127.976 127.976 127.954 0.022 RESID 67 (L): H 9.140 9.140 8.906 0.234 RESID 68 (H): N 119.550 119.550 117.894 1.656 RESID 68 (H): H 9.040 9.040 9.054 -0.014 RESID 69 (L): N 123.036 123.036 122.951 0.085 RESID 69 (L): H 8.104 8.104 8.175 -0.071 RESID 70 (V): N 125.480 125.480 126.785 -1.305 RESID 70 (V): H 8.990 8.990 8.654 0.336 RESID 71 (L): N 121.910 121.910 128.632 -6.722 RESID 71 (L): H 8.128 8.128 8.380 -0.252 RESID 72 (A): N 126.590 126.590 126.781 -0.191 RESID 72 (A): H 8.480 8.480 8.333 0.147 RESID 73 (L): N 121.123 121.123 122.812 -1.689 RESID 73 (L): H 8.196 8.196 8.418 -0.222 RESID 74 (R): N 122.820 122.820 122.230 0.590 RESID 74 (R): H 8.370 8.370 8.484 -0.114 RESID 75 (G): N 111.100 111.100 109.018 2.082 RESID 75 (G): H 8.380 8.380 8.557 -0.177 N HA C CA CB H RESID 3 (I): 4.720 ----- ----- ----- ----- -0.002 RESID 4 (K): -6.105 ----- ----- ----- ----- 0.507 RESID 5 (V): -3.624 ----- ----- ----- ----- 0.223 RESID 6 (K): 3.471 ----- ----- ----- ----- 0.550 RESID 7 (T): -1.959 ----- ----- ----- ----- 0.515 RESID 8 (L): -2.219 ----- ----- ----- ----- 0.181 RESID 9 (T): -6.045 ----- ----- ----- ----- -0.149 RESID 10 (G): -1.519 ----- ----- ----- ----- 0.206 RESID 11 (K): 1.506 ----- ----- ----- ----- 0.766 RESID 12 (E): -0.678 ----- ----- ----- ----- -0.012 RESID 13 (I): -1.855 ----- ----- ----- ----- 0.606 RESID 14 (E): -0.240 ----- ----- ----- ----- 0.053 RESID 16 (D): 2.239 ----- ----- ----- ----- -0.368 RESID 17 (I): -1.183 ----- ----- ----- ----- 0.980 RESID 20 (T): -7.287 ----- ----- ----- ----- -1.321 RESID 21 (D): -0.896 ----- ----- ----- ----- 0.143 RESID 22 (K): -1.474 ----- ----- ----- ----- 0.169 RESID 23 (V): 3.090 ----- ----- ----- ----- 0.993 RESID 24 (E): 0.471 ----- ----- ----- ----- -0.230 RESID 25 (R): 0.133 ----- ----- ----- ----- -0.328 RESID 26 (I): -0.082 ----- ----- ----- ----- 0.324 RESID 27 (K): -2.669 ----- ----- ----- ----- -0.843 RESID 28 (E): 2.507 ----- ----- ----- ----- -0.350 RESID 29 (R): -0.376 ----- ----- ----- ----- 0.376 RESID 30 (V): 2.327 ----- ----- ----- ----- 0.621 RESID 32 (E): 0.800 ----- ----- ----- ----- 0.027 RESID 33 (K): -3.949 ----- ----- ----- ----- -0.271 RESID 34 (E): -0.235 ----- ----- ----- ----- 0.689 RESID 35 (G): 0.234 ----- ----- ----- ----- 0.518 RESID 36 (I): 0.143 ----- ----- ----- ----- -1.305 RESID 39 (Q): -2.041 ----- ----- ----- ----- 0.128 RESID 40 (Q): 1.175 ----- ----- ----- ----- 0.233 RESID 41 (Q): -0.055 ----- ----- ----- ----- -0.094 RESID 42 (R): 0.585 ----- ----- ----- ----- 0.113 RESID 43 (L): -3.483 ----- ----- ----- ----- -0.220 RESID 44 (I): -1.776 ----- ----- ----- ----- 0.107 RESID 45 (Y): 0.866 ----- ----- ----- ----- 0.649 RESID 46 (S): 4.648 ----- ----- ----- ----- -0.111 RESID 47 (G): -3.688 ----- ----- ----- ----- 0.230 RESID 48 (K): 0.287 ----- ----- ----- ----- -0.246 RESID 49 (Q): 3.697 ----- ----- ----- ----- 0.327 RESID 50 (M): 5.752 ----- ----- ----- ----- 0.601 RESID 51 (N): 1.451 ----- ----- ----- ----- 0.486 RESID 52 (D): 2.392 ----- ----- ----- ----- -0.451 RESID 53 (E): -2.426 ----- ----- ----- ----- 0.362 RESID 54 (K): 1.663 ----- ----- ----- ----- -0.362 RESID 55 (T): -1.422 ----- ----- ----- ----- 0.594 RESID 56 (A): -3.154 ----- ----- ----- ----- 0.059 RESID 57 (A): 0.155 ----- ----- ----- ----- 0.421 RESID 58 (D): 2.030 ----- ----- ----- ----- -0.067 RESID 59 (Y): -0.631 ----- ----- ----- ----- -0.241 RESID 60 (K): -0.296 ----- ----- ----- ----- 0.093 RESID 61 (I): -1.002 ----- ----- ----- ----- -0.392 RESID 62 (L): -0.635 ----- ----- ----- ----- -0.371 RESID 63 (G): -1.163 ----- ----- ----- ----- 0.182 RESID 64 (G): -0.517 ----- ----- ----- ----- 0.710 RESID 65 (S): 0.958 ----- ----- ----- ----- -0.023 RESID 66 (V): 0.596 ----- ----- ----- ----- 0.009 RESID 67 (L): 0.022 ----- ----- ----- ----- 0.234 RESID 68 (H): 1.656 ----- ----- ----- ----- -0.014 RESID 69 (L): 0.085 ----- ----- ----- ----- -0.071 RESID 70 (V): -1.305 ----- ----- ----- ----- 0.336 RESID 71 (L): -6.722 ----- ----- ----- ----- -0.252 RESID 72 (A): -0.191 ----- ----- ----- ----- 0.147 RESID 73 (L): -1.689 ----- ----- ----- ----- -0.222 RESID 74 (R): 0.590 ----- ----- ----- ----- -0.114 RESID 75 (G): 2.082 ----- ----- ----- ----- -0.177 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 68 Average Difference: 0.222 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 68 Average Difference: -0.087 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 121.034 5.196 RESID 2 (L): H 8.420 8.420 8.353 0.067 RESID 3 (I): N 120.270 120.270 115.564 4.706 RESID 3 (I): H 8.842 8.842 9.097 -0.255 RESID 4 (K): N 118.170 118.170 122.386 -4.216 RESID 4 (K): H 8.450 8.450 7.990 0.460 RESID 5 (V): N 121.360 121.360 123.136 -1.776 RESID 5 (V): H 8.934 8.934 8.756 0.178 RESID 6 (K): N 128.250 128.250 125.144 3.106 RESID 6 (K): H 8.970 8.970 8.832 0.138 RESID 7 (T): N 116.878 116.878 121.173 -4.295 RESID 7 (T): H 8.758 8.758 8.353 0.405 RESID 8 (L): N 121.010 121.010 122.917 -1.907 RESID 8 (L): H 9.014 9.014 8.735 0.279 RESID 9 (T): N 105.948 105.948 110.968 -5.020 RESID 9 (T): H 7.557 7.557 7.784 -0.227 RESID 10 (G): N 109.750 109.750 110.324 -0.574 RESID 10 (G): H 7.810 7.810 7.676 0.134 RESID 11 (K): N 121.938 121.938 120.409 1.529 RESID 11 (K): H 8.549 8.549 7.768 0.781 RESID 12 (E): N 124.152 124.152 125.544 -1.392 RESID 12 (E): H 8.549 8.549 8.570 -0.021 RESID 13 (I): N 124.080 124.080 125.794 -1.714 RESID 13 (I): H 9.045 9.045 8.683 0.362 RESID 14 (E): N 126.180 126.180 125.095 1.085 RESID 14 (E): H 8.614 8.614 8.471 0.143 RESID 16 (D): N 124.030 124.030 120.662 3.368 RESID 16 (D): H 8.130 8.130 8.518 -0.388 RESID 17 (I): N 116.395 116.395 117.277 -0.882 RESID 17 (I): H 9.010 9.010 8.026 0.984 RESID 20 (T): N 98.680 98.680 106.058 -7.378 RESID 20 (T): H 6.600 6.600 7.804 -1.204 RESID 21 (D): N 123.070 123.070 123.762 -0.692 RESID 21 (D): H 7.715 7.715 7.627 0.088 RESID 22 (K): N 119.350 119.350 120.445 -1.095 RESID 22 (K): H 8.450 8.450 8.395 0.055 RESID 23 (V): N 125.570 125.570 122.470 3.100 RESID 23 (V): H 9.140 9.140 8.108 1.032 RESID 24 (E): N 117.810 117.810 117.754 0.056 RESID 24 (E): H 8.530 8.530 8.521 0.009 RESID 25 (R): N 118.710 118.710 120.085 -1.375 RESID 25 (R): H 7.350 7.350 7.553 -0.203 RESID 26 (I): N 120.390 120.390 120.063 0.327 RESID 26 (I): H 7.690 7.690 7.671 0.019 RESID 27 (K): N 116.840 116.840 119.851 -3.011 RESID 27 (K): H 7.660 7.660 7.740 -0.080 RESID 28 (E): N 121.065 121.065 119.135 1.930 RESID 28 (E): H 7.697 7.697 7.769 -0.072 RESID 29 (R): N 120.170 120.170 120.130 0.040 RESID 29 (R): H 7.980 7.980 7.667 0.313 RESID 30 (V): N 121.900 121.900 119.162 2.738 RESID 30 (V): H 8.340 8.340 7.783 0.557 RESID 32 (E): N 119.300 119.300 117.677 1.623 RESID 32 (E): H 7.850 7.850 7.867 -0.017 RESID 33 (K): N 115.140 115.140 119.316 -4.176 RESID 33 (K): H 7.260 7.260 7.464 -0.204 RESID 34 (E): N 115.289 115.289 116.059 -0.770 RESID 34 (E): H 8.570 8.570 7.937 0.633 RESID 35 (G): N 108.850 108.850 107.926 0.924 RESID 35 (G): H 8.490 8.490 8.054 0.436 RESID 36 (I): N 120.200 120.200 121.171 -0.971 RESID 36 (I): H 6.220 6.220 7.381 -1.161 RESID 39 (Q): N 114.550 114.550 116.676 -2.126 RESID 39 (Q): H 8.785 8.785 8.650 0.135 RESID 40 (Q): N 116.460 116.460 114.845 1.615 RESID 40 (Q): H 7.837 7.837 7.686 0.151 RESID 41 (Q): N 118.230 118.230 118.644 -0.414 RESID 41 (Q): H 7.570 7.570 7.647 -0.077 RESID 42 (R): N 122.460 122.460 119.882 2.578 RESID 42 (R): H 8.632 8.632 8.465 0.167 RESID 43 (L): N 123.300 123.300 125.389 -2.089 RESID 43 (L): H 8.410 8.410 8.784 -0.374 RESID 44 (I): N 123.440 123.440 126.016 -2.576 RESID 44 (I): H 9.135 9.135 8.936 0.199 RESID 45 (Y): N 125.069 125.069 127.008 -1.939 RESID 45 (Y): H 8.660 8.660 8.107 0.553 RESID 46 (S): N 126.030 126.030 121.664 4.366 RESID 46 (S): H 9.010 9.010 8.889 0.121 RESID 47 (G): N 103.450 103.450 108.146 -4.696 RESID 47 (G): H 8.296 8.296 8.125 0.171 RESID 48 (K): N 120.380 120.380 121.119 -0.739 RESID 48 (K): H 7.650 7.650 7.832 -0.182 RESID 49 (Q): N 123.650 123.650 119.793 3.857 RESID 49 (Q): H 8.701 8.701 8.512 0.189 RESID 50 (M): N 125.360 125.360 125.201 0.159 RESID 50 (M): H 8.490 8.490 7.952 0.538 RESID 51 (N): N 122.460 122.460 121.945 0.515 RESID 51 (N): H 8.578 8.578 8.661 -0.083 RESID 52 (D): N 123.380 123.380 122.156 1.224 RESID 52 (D): H 8.440 8.440 8.865 -0.425 RESID 53 (E): N 114.144 114.144 116.679 -2.535 RESID 53 (E): H 8.710 8.710 8.605 0.105 RESID 54 (K): N 120.510 120.510 119.355 1.155 RESID 54 (K): H 7.447 7.447 7.683 -0.236 RESID 55 (T): N 108.508 108.508 110.357 -1.849 RESID 55 (T): H 9.089 9.089 8.318 0.771 RESID 56 (A): N 121.170 121.170 124.286 -3.116 RESID 56 (A): H 8.360 8.360 8.282 0.078 RESID 57 (A): N 119.900 119.900 120.274 -0.374 RESID 57 (A): H 8.410 8.410 7.954 0.456 RESID 58 (D): N 120.540 120.540 118.066 2.474 RESID 58 (D): H 7.840 7.840 7.925 -0.085 RESID 59 (Y): N 116.090 116.090 116.955 -0.865 RESID 59 (Y): H 7.270 7.270 7.504 -0.234 RESID 60 (K): N 115.229 115.229 115.212 0.017 RESID 60 (K): H 7.900 7.900 7.846 0.054 RESID 61 (I): N 118.436 118.436 119.374 -0.938 RESID 61 (I): H 7.020 7.020 7.321 -0.301 RESID 62 (L): N 125.618 125.618 127.468 -1.850 RESID 62 (L): H 7.488 7.488 7.827 -0.339 RESID 63 (G): N 107.220 107.220 107.761 -0.541 RESID 63 (G): H 8.595 8.595 8.532 0.063 RESID 64 (G): N 113.650 113.650 114.008 -0.358 RESID 64 (G): H 9.207 9.207 8.477 0.730 RESID 65 (S): N 117.870 117.870 117.810 0.060 RESID 65 (S): H 8.072 8.072 8.137 -0.065 RESID 66 (V): N 122.740 122.740 123.889 -1.149 RESID 66 (V): H 8.460 8.460 8.493 -0.033 RESID 67 (L): N 127.976 127.976 129.224 -1.248 RESID 67 (L): H 9.140 9.140 8.918 0.222 RESID 68 (H): N 119.550 119.550 118.484 1.066 RESID 68 (H): H 9.040 9.040 8.603 0.437 RESID 69 (L): N 123.036 123.036 124.558 -1.522 RESID 69 (L): H 8.104 8.104 8.162 -0.058 RESID 70 (V): N 125.480 125.480 125.387 0.093 RESID 70 (V): H 8.990 8.990 8.610 0.380 RESID 71 (L): N 121.910 121.910 126.262 -4.352 RESID 71 (L): H 8.128 8.128 8.380 -0.252 RESID 72 (A): N 126.590 126.590 128.064 -1.474 RESID 72 (A): H 8.480 8.480 8.648 -0.168 RESID 73 (L): N 121.123 121.123 122.058 -0.935 RESID 73 (L): H 8.196 8.196 8.573 -0.377 RESID 74 (R): N 122.820 122.820 120.593 2.227 RESID 74 (R): H 8.370 8.370 7.979 0.391 RESID 75 (G): N 111.100 111.100 111.037 0.063 RESID 75 (G): H 8.380 8.380 8.622 -0.242 N HA C CA CB H RESID 3 (I): 4.706 ----- ----- ----- ----- -0.255 RESID 4 (K): -4.216 ----- ----- ----- ----- 0.460 RESID 5 (V): -1.776 ----- ----- ----- ----- 0.178 RESID 6 (K): 3.106 ----- ----- ----- ----- 0.138 RESID 7 (T): -4.295 ----- ----- ----- ----- 0.405 RESID 8 (L): -1.907 ----- ----- ----- ----- 0.279 RESID 9 (T): -5.020 ----- ----- ----- ----- -0.227 RESID 10 (G): -0.574 ----- ----- ----- ----- 0.134 RESID 11 (K): 1.529 ----- ----- ----- ----- 0.781 RESID 12 (E): -1.392 ----- ----- ----- ----- -0.021 RESID 13 (I): -1.714 ----- ----- ----- ----- 0.362 RESID 14 (E): 1.085 ----- ----- ----- ----- 0.143 RESID 16 (D): 3.368 ----- ----- ----- ----- -0.388 RESID 17 (I): -0.882 ----- ----- ----- ----- 0.984 RESID 20 (T): -7.378 ----- ----- ----- ----- -1.204 RESID 21 (D): -0.692 ----- ----- ----- ----- 0.088 RESID 22 (K): -1.095 ----- ----- ----- ----- 0.055 RESID 23 (V): 3.100 ----- ----- ----- ----- 1.032 RESID 24 (E): 0.056 ----- ----- ----- ----- 0.009 RESID 25 (R): -1.375 ----- ----- ----- ----- -0.203 RESID 26 (I): 0.327 ----- ----- ----- ----- 0.019 RESID 27 (K): -3.011 ----- ----- ----- ----- -0.080 RESID 28 (E): 1.930 ----- ----- ----- ----- -0.072 RESID 29 (R): 0.040 ----- ----- ----- ----- 0.313 RESID 30 (V): 2.738 ----- ----- ----- ----- 0.557 RESID 32 (E): 1.623 ----- ----- ----- ----- -0.017 RESID 33 (K): -4.176 ----- ----- ----- ----- -0.204 RESID 34 (E): -0.770 ----- ----- ----- ----- 0.633 RESID 35 (G): 0.924 ----- ----- ----- ----- 0.436 RESID 36 (I): -0.971 ----- ----- ----- ----- -1.161 RESID 39 (Q): -2.126 ----- ----- ----- ----- 0.135 RESID 40 (Q): 1.615 ----- ----- ----- ----- 0.151 RESID 41 (Q): -0.414 ----- ----- ----- ----- -0.077 RESID 42 (R): 2.578 ----- ----- ----- ----- 0.167 RESID 43 (L): -2.089 ----- ----- ----- ----- -0.374 RESID 44 (I): -2.576 ----- ----- ----- ----- 0.199 RESID 45 (Y): -1.939 ----- ----- ----- ----- 0.553 RESID 46 (S): 4.366 ----- ----- ----- ----- 0.121 RESID 47 (G): -4.696 ----- ----- ----- ----- 0.171 RESID 48 (K): -0.739 ----- ----- ----- ----- -0.182 RESID 49 (Q): 3.857 ----- ----- ----- ----- 0.189 RESID 50 (M): 0.159 ----- ----- ----- ----- 0.538 RESID 51 (N): 0.515 ----- ----- ----- ----- -0.083 RESID 52 (D): 1.224 ----- ----- ----- ----- -0.425 RESID 53 (E): -2.535 ----- ----- ----- ----- 0.105 RESID 54 (K): 1.155 ----- ----- ----- ----- -0.236 RESID 55 (T): -1.849 ----- ----- ----- ----- 0.771 RESID 56 (A): -3.116 ----- ----- ----- ----- 0.078 RESID 57 (A): -0.374 ----- ----- ----- ----- 0.456 RESID 58 (D): 2.474 ----- ----- ----- ----- -0.085 RESID 59 (Y): -0.865 ----- ----- ----- ----- -0.234 RESID 60 (K): 0.017 ----- ----- ----- ----- 0.054 RESID 61 (I): -0.938 ----- ----- ----- ----- -0.301 RESID 62 (L): -1.850 ----- ----- ----- ----- -0.339 RESID 63 (G): -0.541 ----- ----- ----- ----- 0.063 RESID 64 (G): -0.358 ----- ----- ----- ----- 0.730 RESID 65 (S): 0.060 ----- ----- ----- ----- -0.065 RESID 66 (V): -1.149 ----- ----- ----- ----- -0.033 RESID 67 (L): -1.248 ----- ----- ----- ----- 0.222 RESID 68 (H): 1.066 ----- ----- ----- ----- 0.437 RESID 69 (L): -1.522 ----- ----- ----- ----- -0.058 RESID 70 (V): 0.093 ----- ----- ----- ----- 0.380 RESID 71 (L): -4.352 ----- ----- ----- ----- -0.252 RESID 72 (A): -1.474 ----- ----- ----- ----- -0.168 RESID 73 (L): -0.935 ----- ----- ----- ----- -0.377 RESID 74 (R): 2.227 ----- ----- ----- ----- 0.391 RESID 75 (G): 0.063 ----- ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 68 Average Difference: 0.408 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 68 Average Difference: -0.083 +/- 0.400 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 122.562 3.668 RESID 2 (L): H 8.420 8.420 8.444 -0.024 RESID 3 (I): N 120.270 120.270 115.638 4.632 RESID 3 (I): H 8.842 8.842 8.784 0.058 RESID 4 (K): N 118.170 118.170 123.427 -5.257 RESID 4 (K): H 8.450 8.450 8.036 0.414 RESID 5 (V): N 121.360 121.360 123.697 -2.337 RESID 5 (V): H 8.934 8.934 8.764 0.170 RESID 6 (K): N 128.250 128.250 126.295 1.955 RESID 6 (K): H 8.970 8.970 8.665 0.305 RESID 7 (T): N 116.878 116.878 118.616 -1.738 RESID 7 (T): H 8.758 8.758 8.179 0.579 RESID 8 (L): N 121.010 121.010 121.858 -0.848 RESID 8 (L): H 9.014 9.014 8.823 0.191 RESID 9 (T): N 105.948 105.948 109.849 -3.901 RESID 9 (T): H 7.557 7.557 7.857 -0.300 RESID 10 (G): N 109.750 109.750 111.184 -1.434 RESID 10 (G): H 7.810 7.810 7.579 0.231 RESID 11 (K): N 121.938 121.938 120.237 1.701 RESID 11 (K): H 8.549 8.549 7.766 0.783 RESID 12 (E): N 124.152 124.152 124.820 -0.668 RESID 12 (E): H 8.549 8.549 8.582 -0.033 RESID 13 (I): N 124.080 124.080 125.950 -1.870 RESID 13 (I): H 9.045 9.045 8.708 0.337 RESID 14 (E): N 126.180 126.180 126.428 -0.248 RESID 14 (E): H 8.614 8.614 8.590 0.024 RESID 16 (D): N 124.030 124.030 123.249 0.781 RESID 16 (D): H 8.130 8.130 8.423 -0.293 RESID 17 (I): N 116.395 116.395 119.692 -3.297 RESID 17 (I): H 9.010 9.010 7.936 1.074 RESID 20 (T): N 98.680 98.680 107.428 -8.748 RESID 20 (T): H 6.600 6.600 8.188 -1.588 RESID 21 (D): N 123.070 123.070 123.495 -0.425 RESID 21 (D): H 7.715 7.715 7.564 0.151 RESID 22 (K): N 119.350 119.350 120.058 -0.708 RESID 22 (K): H 8.450 8.450 8.398 0.052 RESID 23 (V): N 125.570 125.570 122.516 3.054 RESID 23 (V): H 9.140 9.140 8.133 1.007 RESID 24 (E): N 117.810 117.810 118.072 -0.262 RESID 24 (E): H 8.530 8.530 8.391 0.139 RESID 25 (R): N 118.710 118.710 120.290 -1.580 RESID 25 (R): H 7.350 7.350 7.565 -0.215 RESID 26 (I): N 120.390 120.390 120.266 0.124 RESID 26 (I): H 7.690 7.690 7.581 0.109 RESID 27 (K): N 116.840 116.840 119.550 -2.710 RESID 27 (K): H 7.660 7.660 7.763 -0.103 RESID 28 (E): N 121.065 121.065 119.358 1.707 RESID 28 (E): H 7.697 7.697 7.859 -0.162 RESID 29 (R): N 120.170 120.170 119.971 0.199 RESID 29 (R): H 7.980 7.980 7.593 0.387 RESID 30 (V): N 121.900 121.900 119.721 2.179 RESID 30 (V): H 8.340 8.340 7.702 0.638 RESID 32 (E): N 119.300 119.300 117.170 2.130 RESID 32 (E): H 7.850 7.850 7.750 0.100 RESID 33 (K): N 115.140 115.140 119.049 -3.909 RESID 33 (K): H 7.260 7.260 7.355 -0.095 RESID 34 (E): N 115.289 115.289 115.886 -0.597 RESID 34 (E): H 8.570 8.570 8.211 0.359 RESID 35 (G): N 108.850 108.850 107.779 1.071 RESID 35 (G): H 8.490 8.490 7.905 0.585 RESID 36 (I): N 120.200 120.200 120.564 -0.364 RESID 36 (I): H 6.220 6.220 7.297 -1.077 RESID 39 (Q): N 114.550 114.550 114.103 0.447 RESID 39 (Q): H 8.785 8.785 8.804 -0.019 RESID 40 (Q): N 116.460 116.460 116.306 0.154 RESID 40 (Q): H 7.837 7.837 7.418 0.419 RESID 41 (Q): N 118.230 118.230 119.117 -0.887 RESID 41 (Q): H 7.570 7.570 7.637 -0.067 RESID 42 (R): N 122.460 122.460 122.482 -0.022 RESID 42 (R): H 8.632 8.632 8.591 0.041 RESID 43 (L): N 123.300 123.300 125.259 -1.959 RESID 43 (L): H 8.410 8.410 8.679 -0.269 RESID 44 (I): N 123.440 123.440 125.841 -2.401 RESID 44 (I): H 9.135 9.135 9.057 0.078 RESID 45 (Y): N 125.069 125.069 127.667 -2.598 RESID 45 (Y): H 8.660 8.660 8.799 -0.139 RESID 46 (S): N 126.030 126.030 122.685 3.345 RESID 46 (S): H 9.010 9.010 8.788 0.222 RESID 47 (G): N 103.450 103.450 104.931 -1.481 RESID 47 (G): H 8.296 8.296 8.337 -0.041 RESID 48 (K): N 120.380 120.380 121.576 -1.196 RESID 48 (K): H 7.650 7.650 7.727 -0.077 RESID 49 (Q): N 123.650 123.650 119.757 3.893 RESID 49 (Q): H 8.701 8.701 8.519 0.182 RESID 50 (M): N 125.360 125.360 122.669 2.691 RESID 50 (M): H 8.490 8.490 7.947 0.543 RESID 51 (N): N 122.460 122.460 121.480 0.980 RESID 51 (N): H 8.578 8.578 8.714 -0.136 RESID 52 (D): N 123.380 123.380 123.081 0.299 RESID 52 (D): H 8.440 8.440 8.918 -0.478 RESID 53 (E): N 114.144 114.144 116.966 -2.822 RESID 53 (E): H 8.710 8.710 8.428 0.282 RESID 54 (K): N 120.510 120.510 118.755 1.755 RESID 54 (K): H 7.447 7.447 7.700 -0.253 RESID 55 (T): N 108.508 108.508 110.592 -2.084 RESID 55 (T): H 9.089 9.089 8.432 0.657 RESID 56 (A): N 121.170 121.170 124.181 -3.011 RESID 56 (A): H 8.360 8.360 8.268 0.092 RESID 57 (A): N 119.900 119.900 120.133 -0.233 RESID 57 (A): H 8.410 8.410 7.877 0.533 RESID 58 (D): N 120.540 120.540 118.120 2.420 RESID 58 (D): H 7.840 7.840 7.920 -0.080 RESID 59 (Y): N 116.090 116.090 117.049 -0.959 RESID 59 (Y): H 7.270 7.270 7.524 -0.254 RESID 60 (K): N 115.229 115.229 115.126 0.103 RESID 60 (K): H 7.900 7.900 7.849 0.051 RESID 61 (I): N 118.436 118.436 119.723 -1.287 RESID 61 (I): H 7.020 7.020 7.429 -0.409 RESID 62 (L): N 125.618 125.618 128.098 -2.480 RESID 62 (L): H 7.488 7.488 8.189 -0.701 RESID 63 (G): N 107.220 107.220 108.192 -0.972 RESID 63 (G): H 8.595 8.595 8.566 0.029 RESID 64 (G): N 113.650 113.650 113.251 0.399 RESID 64 (G): H 9.207 9.207 8.542 0.665 RESID 65 (S): N 117.870 117.870 116.692 1.178 RESID 65 (S): H 8.072 8.072 8.120 -0.048 RESID 66 (V): N 122.740 122.740 124.833 -2.093 RESID 66 (V): H 8.460 8.460 8.469 -0.009 RESID 67 (L): N 127.976 127.976 129.091 -1.115 RESID 67 (L): H 9.140 9.140 8.808 0.332 RESID 68 (H): N 119.550 119.550 118.821 0.729 RESID 68 (H): H 9.040 9.040 8.605 0.435 RESID 69 (L): N 123.036 123.036 125.211 -2.175 RESID 69 (L): H 8.104 8.104 8.269 -0.165 RESID 70 (V): N 125.480 125.480 123.375 2.105 RESID 70 (V): H 8.990 8.990 8.693 0.297 RESID 71 (L): N 121.910 121.910 126.644 -4.734 RESID 71 (L): H 8.128 8.128 8.057 0.071 RESID 72 (A): N 126.590 126.590 121.783 4.807 RESID 72 (A): H 8.480 8.480 7.980 0.500 RESID 73 (L): N 121.123 121.123 121.365 -0.242 RESID 73 (L): H 8.196 8.196 8.482 -0.286 RESID 74 (R): N 122.820 122.820 119.899 2.921 RESID 74 (R): H 8.370 8.370 7.991 0.379 RESID 75 (G): N 111.100 111.100 108.930 2.170 RESID 75 (G): H 8.380 8.380 8.402 -0.022 N HA C CA CB H RESID 3 (I): 4.632 ----- ----- ----- ----- 0.058 RESID 4 (K): -5.257 ----- ----- ----- ----- 0.414 RESID 5 (V): -2.337 ----- ----- ----- ----- 0.170 RESID 6 (K): 1.955 ----- ----- ----- ----- 0.305 RESID 7 (T): -1.738 ----- ----- ----- ----- 0.579 RESID 8 (L): -0.848 ----- ----- ----- ----- 0.191 RESID 9 (T): -3.901 ----- ----- ----- ----- -0.300 RESID 10 (G): -1.434 ----- ----- ----- ----- 0.231 RESID 11 (K): 1.701 ----- ----- ----- ----- 0.783 RESID 12 (E): -0.668 ----- ----- ----- ----- -0.033 RESID 13 (I): -1.870 ----- ----- ----- ----- 0.337 RESID 14 (E): -0.248 ----- ----- ----- ----- 0.024 RESID 16 (D): 0.781 ----- ----- ----- ----- -0.293 RESID 17 (I): -3.297 ----- ----- ----- ----- 1.074 RESID 20 (T): -8.748 ----- ----- ----- ----- -1.588 RESID 21 (D): -0.425 ----- ----- ----- ----- 0.151 RESID 22 (K): -0.708 ----- ----- ----- ----- 0.052 RESID 23 (V): 3.054 ----- ----- ----- ----- 1.007 RESID 24 (E): -0.262 ----- ----- ----- ----- 0.139 RESID 25 (R): -1.580 ----- ----- ----- ----- -0.215 RESID 26 (I): 0.124 ----- ----- ----- ----- 0.109 RESID 27 (K): -2.710 ----- ----- ----- ----- -0.103 RESID 28 (E): 1.707 ----- ----- ----- ----- -0.162 RESID 29 (R): 0.199 ----- ----- ----- ----- 0.387 RESID 30 (V): 2.179 ----- ----- ----- ----- 0.638 RESID 32 (E): 2.130 ----- ----- ----- ----- 0.100 RESID 33 (K): -3.909 ----- ----- ----- ----- -0.095 RESID 34 (E): -0.597 ----- ----- ----- ----- 0.359 RESID 35 (G): 1.071 ----- ----- ----- ----- 0.585 RESID 36 (I): -0.364 ----- ----- ----- ----- -1.077 RESID 39 (Q): 0.447 ----- ----- ----- ----- -0.019 RESID 40 (Q): 0.154 ----- ----- ----- ----- 0.419 RESID 41 (Q): -0.887 ----- ----- ----- ----- -0.067 RESID 42 (R): -0.022 ----- ----- ----- ----- 0.041 RESID 43 (L): -1.959 ----- ----- ----- ----- -0.269 RESID 44 (I): -2.401 ----- ----- ----- ----- 0.078 RESID 45 (Y): -2.598 ----- ----- ----- ----- -0.139 RESID 46 (S): 3.345 ----- ----- ----- ----- 0.222 RESID 47 (G): -1.481 ----- ----- ----- ----- -0.041 RESID 48 (K): -1.196 ----- ----- ----- ----- -0.077 RESID 49 (Q): 3.893 ----- ----- ----- ----- 0.182 RESID 50 (M): 2.691 ----- ----- ----- ----- 0.543 RESID 51 (N): 0.980 ----- ----- ----- ----- -0.136 RESID 52 (D): 0.299 ----- ----- ----- ----- -0.478 RESID 53 (E): -2.822 ----- ----- ----- ----- 0.282 RESID 54 (K): 1.755 ----- ----- ----- ----- -0.253 RESID 55 (T): -2.084 ----- ----- ----- ----- 0.657 RESID 56 (A): -3.011 ----- ----- ----- ----- 0.092 RESID 57 (A): -0.233 ----- ----- ----- ----- 0.533 RESID 58 (D): 2.420 ----- ----- ----- ----- -0.080 RESID 59 (Y): -0.959 ----- ----- ----- ----- -0.254 RESID 60 (K): 0.103 ----- ----- ----- ----- 0.051 RESID 61 (I): -1.287 ----- ----- ----- ----- -0.409 RESID 62 (L): -2.480 ----- ----- ----- ----- -0.701 RESID 63 (G): -0.972 ----- ----- ----- ----- 0.029 RESID 64 (G): 0.399 ----- ----- ----- ----- 0.665 RESID 65 (S): 1.178 ----- ----- ----- ----- -0.048 RESID 66 (V): -2.093 ----- ----- ----- ----- -0.009 RESID 67 (L): -1.115 ----- ----- ----- ----- 0.332 RESID 68 (H): 0.729 ----- ----- ----- ----- 0.435 RESID 69 (L): -2.175 ----- ----- ----- ----- -0.165 RESID 70 (V): 2.105 ----- ----- ----- ----- 0.297 RESID 71 (L): -4.734 ----- ----- ----- ----- 0.071 RESID 72 (A): 4.807 ----- ----- ----- ----- 0.500 RESID 73 (L): -0.242 ----- ----- ----- ----- -0.286 RESID 74 (R): 2.921 ----- ----- ----- ----- 0.379 RESID 75 (G): 2.170 ----- ----- ----- ----- -0.022 DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 68 Average Difference: 0.324 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 68 Average Difference: -0.091 +/- 0.422 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 122.612 3.618 RESID 2 (L): H 8.420 8.420 8.436 -0.016 RESID 3 (I): N 120.270 120.270 116.886 3.384 RESID 3 (I): H 8.842 8.842 8.709 0.133 RESID 4 (K): N 118.170 118.170 122.615 -4.445 RESID 4 (K): H 8.450 8.450 7.980 0.470 RESID 5 (V): N 121.360 121.360 124.318 -2.958 RESID 5 (V): H 8.934 8.934 8.784 0.150 RESID 6 (K): N 128.250 128.250 125.970 2.280 RESID 6 (K): H 8.970 8.970 8.965 0.005 RESID 7 (T): N 116.878 116.878 120.187 -3.309 RESID 7 (T): H 8.758 8.758 8.328 0.430 RESID 8 (L): N 121.010 121.010 122.607 -1.597 RESID 8 (L): H 9.014 9.014 8.942 0.072 RESID 9 (T): N 105.948 105.948 111.399 -5.451 RESID 9 (T): H 7.557 7.557 7.730 -0.173 RESID 10 (G): N 109.750 109.750 110.935 -1.185 RESID 10 (G): H 7.810 7.810 7.619 0.191 RESID 11 (K): N 121.938 121.938 120.468 1.470 RESID 11 (K): H 8.549 8.549 7.787 0.762 RESID 12 (E): N 124.152 124.152 125.819 -1.667 RESID 12 (E): H 8.549 8.549 8.625 -0.076 RESID 13 (I): N 124.080 124.080 126.273 -2.193 RESID 13 (I): H 9.045 9.045 8.714 0.331 RESID 14 (E): N 126.180 126.180 126.016 0.164 RESID 14 (E): H 8.614 8.614 8.519 0.095 RESID 16 (D): N 124.030 124.030 120.904 3.126 RESID 16 (D): H 8.130 8.130 8.426 -0.296 RESID 17 (I): N 116.395 116.395 118.911 -2.516 RESID 17 (I): H 9.010 9.010 7.900 1.110 RESID 20 (T): N 98.680 98.680 105.225 -6.545 RESID 20 (T): H 6.600 6.600 7.802 -1.202 RESID 21 (D): N 123.070 123.070 124.027 -0.957 RESID 21 (D): H 7.715 7.715 7.525 0.190 RESID 22 (K): N 119.350 119.350 120.230 -0.880 RESID 22 (K): H 8.450 8.450 8.395 0.055 RESID 23 (V): N 125.570 125.570 122.448 3.122 RESID 23 (V): H 9.140 9.140 8.027 1.113 RESID 24 (E): N 117.810 117.810 117.680 0.130 RESID 24 (E): H 8.530 8.530 8.599 -0.069 RESID 25 (R): N 118.710 118.710 120.459 -1.749 RESID 25 (R): H 7.350 7.350 7.531 -0.181 RESID 26 (I): N 120.390 120.390 120.084 0.306 RESID 26 (I): H 7.690 7.690 7.577 0.113 RESID 27 (K): N 116.840 116.840 119.516 -2.676 RESID 27 (K): H 7.660 7.660 7.863 -0.203 RESID 28 (E): N 121.065 121.065 118.581 2.484 RESID 28 (E): H 7.697 7.697 8.022 -0.325 RESID 29 (R): N 120.170 120.170 120.620 -0.450 RESID 29 (R): H 7.980 7.980 7.643 0.338 RESID 30 (V): N 121.900 121.900 119.219 2.681 RESID 30 (V): H 8.340 8.340 7.761 0.579 RESID 32 (E): N 119.300 119.300 117.869 1.431 RESID 32 (E): H 7.850 7.850 7.800 0.050 RESID 33 (K): N 115.140 115.140 119.109 -3.969 RESID 33 (K): H 7.260 7.260 7.546 -0.286 RESID 34 (E): N 115.289 115.289 116.327 -1.038 RESID 34 (E): H 8.570 8.570 7.909 0.661 RESID 35 (G): N 108.850 108.850 107.854 0.996 RESID 35 (G): H 8.490 8.490 7.945 0.545 RESID 36 (I): N 120.200 120.200 120.603 -0.403 RESID 36 (I): H 6.220 6.220 7.350 -1.130 RESID 39 (Q): N 114.550 114.550 116.998 -2.448 RESID 39 (Q): H 8.785 8.785 8.659 0.126 RESID 40 (Q): N 116.460 116.460 116.010 0.450 RESID 40 (Q): H 7.837 7.837 7.613 0.224 RESID 41 (Q): N 118.230 118.230 118.467 -0.237 RESID 41 (Q): H 7.570 7.570 7.632 -0.062 RESID 42 (R): N 122.460 122.460 122.306 0.154 RESID 42 (R): H 8.632 8.632 8.472 0.160 RESID 43 (L): N 123.300 123.300 127.531 -4.231 RESID 43 (L): H 8.410 8.410 8.835 -0.425 RESID 44 (I): N 123.440 123.440 126.087 -2.647 RESID 44 (I): H 9.135 9.135 9.059 0.076 RESID 45 (Y): N 125.069 125.069 127.001 -1.932 RESID 45 (Y): H 8.660 8.660 8.439 0.221 RESID 46 (S): N 126.030 126.030 120.931 5.099 RESID 46 (S): H 9.010 9.010 8.883 0.127 RESID 47 (G): N 103.450 103.450 106.237 -2.787 RESID 47 (G): H 8.296 8.296 8.069 0.227 RESID 48 (K): N 120.380 120.380 121.351 -0.971 RESID 48 (K): H 7.650 7.650 7.723 -0.073 RESID 49 (Q): N 123.650 123.650 120.565 3.085 RESID 49 (Q): H 8.701 8.701 8.582 0.119 RESID 50 (M): N 125.360 125.360 124.060 1.300 RESID 50 (M): H 8.490 8.490 7.939 0.551 RESID 51 (N): N 122.460 122.460 122.596 -0.136 RESID 51 (N): H 8.578 8.578 8.722 -0.144 RESID 52 (D): N 123.380 123.380 121.769 1.611 RESID 52 (D): H 8.440 8.440 8.861 -0.421 RESID 53 (E): N 114.144 114.144 116.561 -2.417 RESID 53 (E): H 8.710 8.710 8.310 0.400 RESID 54 (K): N 120.510 120.510 118.528 1.982 RESID 54 (K): H 7.447 7.447 7.645 -0.198 RESID 55 (T): N 108.508 108.508 109.995 -1.487 RESID 55 (T): H 9.089 9.089 8.371 0.718 RESID 56 (A): N 121.170 121.170 123.915 -2.745 RESID 56 (A): H 8.360 8.360 8.394 -0.034 RESID 57 (A): N 119.900 119.900 120.329 -0.429 RESID 57 (A): H 8.410 8.410 7.970 0.440 RESID 58 (D): N 120.540 120.540 118.386 2.154 RESID 58 (D): H 7.840 7.840 7.922 -0.082 RESID 59 (Y): N 116.090 116.090 116.814 -0.724 RESID 59 (Y): H 7.270 7.270 7.511 -0.241 RESID 60 (K): N 115.229 115.229 115.067 0.162 RESID 60 (K): H 7.900 7.900 7.860 0.040 RESID 61 (I): N 118.436 118.436 119.337 -0.901 RESID 61 (I): H 7.020 7.020 7.314 -0.294 RESID 62 (L): N 125.618 125.618 125.820 -0.202 RESID 62 (L): H 7.488 7.488 7.864 -0.376 RESID 63 (G): N 107.220 107.220 108.145 -0.925 RESID 63 (G): H 8.595 8.595 8.469 0.126 RESID 64 (G): N 113.650 113.650 114.099 -0.449 RESID 64 (G): H 9.207 9.207 8.449 0.758 RESID 65 (S): N 117.870 117.870 117.086 0.784 RESID 65 (S): H 8.072 8.072 8.113 -0.041 RESID 66 (V): N 122.740 122.740 123.783 -1.043 RESID 66 (V): H 8.460 8.460 8.411 0.049 RESID 67 (L): N 127.976 127.976 129.061 -1.085 RESID 67 (L): H 9.140 9.140 8.811 0.329 RESID 68 (H): N 119.550 119.550 119.838 -0.288 RESID 68 (H): H 9.040 9.040 8.700 0.340 RESID 69 (L): N 123.036 123.036 124.674 -1.638 RESID 69 (L): H 8.104 8.104 8.908 -0.804 RESID 70 (V): N 125.480 125.480 123.560 1.920 RESID 70 (V): H 8.990 8.990 8.895 0.095 RESID 71 (L): N 121.910 121.910 127.039 -5.129 RESID 71 (L): H 8.128 8.128 8.420 -0.292 RESID 72 (A): N 126.590 126.590 129.966 -3.376 RESID 72 (A): H 8.480 8.480 8.510 -0.030 RESID 73 (L): N 121.123 121.123 122.276 -1.153 RESID 73 (L): H 8.196 8.196 8.453 -0.257 RESID 74 (R): N 122.820 122.820 121.988 0.832 RESID 74 (R): H 8.370 8.370 8.645 -0.275 RESID 75 (G): N 111.100 111.100 111.252 -0.152 RESID 75 (G): H 8.380 8.380 8.532 -0.152 N HA C CA CB H RESID 3 (I): 3.384 ----- ----- ----- ----- 0.133 RESID 4 (K): -4.445 ----- ----- ----- ----- 0.470 RESID 5 (V): -2.958 ----- ----- ----- ----- 0.150 RESID 6 (K): 2.280 ----- ----- ----- ----- 0.005 RESID 7 (T): -3.309 ----- ----- ----- ----- 0.430 RESID 8 (L): -1.597 ----- ----- ----- ----- 0.072 RESID 9 (T): -5.451 ----- ----- ----- ----- -0.173 RESID 10 (G): -1.185 ----- ----- ----- ----- 0.191 RESID 11 (K): 1.470 ----- ----- ----- ----- 0.762 RESID 12 (E): -1.667 ----- ----- ----- ----- -0.076 RESID 13 (I): -2.193 ----- ----- ----- ----- 0.331 RESID 14 (E): 0.164 ----- ----- ----- ----- 0.095 RESID 16 (D): 3.126 ----- ----- ----- ----- -0.296 RESID 17 (I): -2.516 ----- ----- ----- ----- 1.110 RESID 20 (T): -6.545 ----- ----- ----- ----- -1.202 RESID 21 (D): -0.957 ----- ----- ----- ----- 0.190 RESID 22 (K): -0.880 ----- ----- ----- ----- 0.055 RESID 23 (V): 3.122 ----- ----- ----- ----- 1.113 RESID 24 (E): 0.130 ----- ----- ----- ----- -0.069 RESID 25 (R): -1.749 ----- ----- ----- ----- -0.181 RESID 26 (I): 0.306 ----- ----- ----- ----- 0.113 RESID 27 (K): -2.676 ----- ----- ----- ----- -0.203 RESID 28 (E): 2.484 ----- ----- ----- ----- -0.325 RESID 29 (R): -0.450 ----- ----- ----- ----- 0.338 RESID 30 (V): 2.681 ----- ----- ----- ----- 0.579 RESID 32 (E): 1.431 ----- ----- ----- ----- 0.050 RESID 33 (K): -3.969 ----- ----- ----- ----- -0.286 RESID 34 (E): -1.038 ----- ----- ----- ----- 0.661 RESID 35 (G): 0.996 ----- ----- ----- ----- 0.545 RESID 36 (I): -0.403 ----- ----- ----- ----- -1.130 RESID 39 (Q): -2.448 ----- ----- ----- ----- 0.126 RESID 40 (Q): 0.450 ----- ----- ----- ----- 0.224 RESID 41 (Q): -0.237 ----- ----- ----- ----- -0.062 RESID 42 (R): 0.154 ----- ----- ----- ----- 0.160 RESID 43 (L): -4.231 ----- ----- ----- ----- -0.425 RESID 44 (I): -2.647 ----- ----- ----- ----- 0.076 RESID 45 (Y): -1.932 ----- ----- ----- ----- 0.221 RESID 46 (S): 5.099 ----- ----- ----- ----- 0.127 RESID 47 (G): -2.787 ----- ----- ----- ----- 0.227 RESID 48 (K): -0.971 ----- ----- ----- ----- -0.073 RESID 49 (Q): 3.085 ----- ----- ----- ----- 0.119 RESID 50 (M): 1.300 ----- ----- ----- ----- 0.551 RESID 51 (N): -0.136 ----- ----- ----- ----- -0.144 RESID 52 (D): 1.611 ----- ----- ----- ----- -0.421 RESID 53 (E): -2.417 ----- ----- ----- ----- 0.400 RESID 54 (K): 1.982 ----- ----- ----- ----- -0.198 RESID 55 (T): -1.487 ----- ----- ----- ----- 0.718 RESID 56 (A): -2.745 ----- ----- ----- ----- -0.034 RESID 57 (A): -0.429 ----- ----- ----- ----- 0.440 RESID 58 (D): 2.154 ----- ----- ----- ----- -0.082 RESID 59 (Y): -0.724 ----- ----- ----- ----- -0.241 RESID 60 (K): 0.162 ----- ----- ----- ----- 0.040 RESID 61 (I): -0.901 ----- ----- ----- ----- -0.294 RESID 62 (L): -0.202 ----- ----- ----- ----- -0.376 RESID 63 (G): -0.925 ----- ----- ----- ----- 0.126 RESID 64 (G): -0.449 ----- ----- ----- ----- 0.758 RESID 65 (S): 0.784 ----- ----- ----- ----- -0.041 RESID 66 (V): -1.043 ----- ----- ----- ----- 0.049 RESID 67 (L): -1.085 ----- ----- ----- ----- 0.329 RESID 68 (H): -0.288 ----- ----- ----- ----- 0.340 RESID 69 (L): -1.638 ----- ----- ----- ----- -0.804 RESID 70 (V): 1.920 ----- ----- ----- ----- 0.095 RESID 71 (L): -5.129 ----- ----- ----- ----- -0.292 RESID 72 (A): -3.376 ----- ----- ----- ----- -0.030 RESID 73 (L): -1.153 ----- ----- ----- ----- -0.257 RESID 74 (R): 0.832 ----- ----- ----- ----- -0.275 RESID 75 (G): -0.152 ----- ----- ----- ----- -0.152 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 68 Average Difference: 0.571 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 68 Average Difference: -0.064 +/- 0.416 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 121.179 5.051 RESID 2 (L): H 8.420 8.420 8.335 0.085 RESID 3 (I): N 120.270 120.270 116.738 3.532 RESID 3 (I): H 8.842 8.842 9.313 -0.471 RESID 4 (K): N 118.170 118.170 123.142 -4.972 RESID 4 (K): H 8.450 8.450 8.156 0.294 RESID 5 (V): N 121.360 121.360 124.703 -3.343 RESID 5 (V): H 8.934 8.934 8.785 0.149 RESID 6 (K): N 128.250 128.250 128.137 0.113 RESID 6 (K): H 8.970 8.970 8.569 0.401 RESID 7 (T): N 116.878 116.878 118.060 -1.182 RESID 7 (T): H 8.758 8.758 8.275 0.483 RESID 8 (L): N 121.010 121.010 118.613 2.397 RESID 8 (L): H 9.014 9.014 8.683 0.331 RESID 9 (T): N 105.948 105.948 112.718 -6.770 RESID 9 (T): H 7.557 7.557 7.527 0.030 RESID 10 (G): N 109.750 109.750 111.194 -1.444 RESID 10 (G): H 7.810 7.810 7.599 0.211 RESID 11 (K): N 121.938 121.938 120.242 1.696 RESID 11 (K): H 8.549 8.549 7.766 0.783 RESID 12 (E): N 124.152 124.152 124.870 -0.718 RESID 12 (E): H 8.549 8.549 8.610 -0.061 RESID 13 (I): N 124.080 124.080 126.538 -2.458 RESID 13 (I): H 9.045 9.045 9.056 -0.011 RESID 14 (E): N 126.180 126.180 126.348 -0.168 RESID 14 (E): H 8.614 8.614 8.590 0.024 RESID 16 (D): N 124.030 124.030 122.351 1.679 RESID 16 (D): H 8.130 8.130 8.432 -0.302 RESID 17 (I): N 116.395 116.395 117.138 -0.743 RESID 17 (I): H 9.010 9.010 8.202 0.808 RESID 20 (T): N 98.680 98.680 106.134 -7.454 RESID 20 (T): H 6.600 6.600 7.904 -1.304 RESID 21 (D): N 123.070 123.070 123.977 -0.907 RESID 21 (D): H 7.715 7.715 7.615 0.100 RESID 22 (K): N 119.350 119.350 120.247 -0.897 RESID 22 (K): H 8.450 8.450 8.408 0.042 RESID 23 (V): N 125.570 125.570 121.715 3.855 RESID 23 (V): H 9.140 9.140 8.147 0.993 RESID 24 (E): N 117.810 117.810 116.892 0.918 RESID 24 (E): H 8.530 8.530 8.675 -0.145 RESID 25 (R): N 118.710 118.710 119.346 -0.636 RESID 25 (R): H 7.350 7.350 7.583 -0.233 RESID 26 (I): N 120.390 120.390 120.356 0.034 RESID 26 (I): H 7.690 7.690 7.665 0.025 RESID 27 (K): N 116.840 116.840 119.283 -2.443 RESID 27 (K): H 7.660 7.660 7.763 -0.103 RESID 28 (E): N 121.065 121.065 119.302 1.763 RESID 28 (E): H 7.697 7.697 7.795 -0.098 RESID 29 (R): N 120.170 120.170 118.622 1.548 RESID 29 (R): H 7.980 7.980 7.659 0.321 RESID 30 (V): N 121.900 121.900 119.400 2.500 RESID 30 (V): H 8.340 8.340 7.683 0.657 RESID 32 (E): N 119.300 119.300 116.135 3.165 RESID 32 (E): H 7.850 7.850 7.869 -0.019 RESID 33 (K): N 115.140 115.140 119.461 -4.321 RESID 33 (K): H 7.260 7.260 7.412 -0.152 RESID 34 (E): N 115.289 115.289 115.969 -0.680 RESID 34 (E): H 8.570 8.570 8.193 0.377 RESID 35 (G): N 108.850 108.850 108.606 0.244 RESID 35 (G): H 8.490 8.490 7.916 0.574 RESID 36 (I): N 120.200 120.200 119.759 0.441 RESID 36 (I): H 6.220 6.220 7.369 -1.149 RESID 39 (Q): N 114.550 114.550 113.509 1.041 RESID 39 (Q): H 8.785 8.785 8.793 -0.008 RESID 40 (Q): N 116.460 116.460 115.580 0.880 RESID 40 (Q): H 7.837 7.837 7.384 0.453 RESID 41 (Q): N 118.230 118.230 119.544 -1.314 RESID 41 (Q): H 7.570 7.570 7.642 -0.072 RESID 42 (R): N 122.460 122.460 122.417 0.043 RESID 42 (R): H 8.632 8.632 8.653 -0.021 RESID 43 (L): N 123.300 123.300 127.091 -3.791 RESID 43 (L): H 8.410 8.410 8.769 -0.359 RESID 44 (I): N 123.440 123.440 125.256 -1.816 RESID 44 (I): H 9.135 9.135 9.031 0.104 RESID 45 (Y): N 125.069 125.069 124.936 0.133 RESID 45 (Y): H 8.660 8.660 8.192 0.468 RESID 46 (S): N 126.030 126.030 121.111 4.919 RESID 46 (S): H 9.010 9.010 8.774 0.236 RESID 47 (G): N 103.450 103.450 107.536 -4.086 RESID 47 (G): H 8.296 8.296 8.224 0.072 RESID 48 (K): N 120.380 120.380 121.827 -1.447 RESID 48 (K): H 7.650 7.650 7.883 -0.233 RESID 49 (Q): N 123.650 123.650 121.730 1.920 RESID 49 (Q): H 8.701 8.701 8.599 0.102 RESID 50 (M): N 125.360 125.360 123.173 2.187 RESID 50 (M): H 8.490 8.490 7.936 0.554 RESID 51 (N): N 122.460 122.460 119.616 2.844 RESID 51 (N): H 8.578 8.578 8.542 0.036 RESID 52 (D): N 123.380 123.380 121.960 1.420 RESID 52 (D): H 8.440 8.440 8.900 -0.460 RESID 53 (E): N 114.144 114.144 117.223 -3.079 RESID 53 (E): H 8.710 8.710 8.495 0.215 RESID 54 (K): N 120.510 120.510 118.971 1.539 RESID 54 (K): H 7.447 7.447 7.732 -0.285 RESID 55 (T): N 108.508 108.508 110.230 -1.722 RESID 55 (T): H 9.089 9.089 8.333 0.756 RESID 56 (A): N 121.170 121.170 123.719 -2.549 RESID 56 (A): H 8.360 8.360 8.342 0.018 RESID 57 (A): N 119.900 119.900 120.285 -0.385 RESID 57 (A): H 8.410 8.410 7.860 0.550 RESID 58 (D): N 120.540 120.540 118.010 2.530 RESID 58 (D): H 7.840 7.840 7.906 -0.066 RESID 59 (Y): N 116.090 116.090 116.916 -0.826 RESID 59 (Y): H 7.270 7.270 7.471 -0.201 RESID 60 (K): N 115.229 115.229 115.235 -0.006 RESID 60 (K): H 7.900 7.900 7.814 0.086 RESID 61 (I): N 118.436 118.436 119.726 -1.290 RESID 61 (I): H 7.020 7.020 7.387 -0.367 RESID 62 (L): N 125.618 125.618 127.513 -1.895 RESID 62 (L): H 7.488 7.488 7.799 -0.311 RESID 63 (G): N 107.220 107.220 107.632 -0.412 RESID 63 (G): H 8.595 8.595 8.169 0.426 RESID 64 (G): N 113.650 113.650 114.168 -0.518 RESID 64 (G): H 9.207 9.207 8.441 0.766 RESID 65 (S): N 117.870 117.870 117.203 0.667 RESID 65 (S): H 8.072 8.072 8.094 -0.022 RESID 66 (V): N 122.740 122.740 123.213 -0.473 RESID 66 (V): H 8.460 8.460 8.544 -0.084 RESID 67 (L): N 127.976 127.976 128.849 -0.873 RESID 67 (L): H 9.140 9.140 9.014 0.126 RESID 68 (H): N 119.550 119.550 119.023 0.527 RESID 68 (H): H 9.040 9.040 8.607 0.433 RESID 69 (L): N 123.036 123.036 126.091 -3.055 RESID 69 (L): H 8.104 8.104 8.427 -0.323 RESID 70 (V): N 125.480 125.480 121.504 3.976 RESID 70 (V): H 8.990 8.990 8.962 0.028 RESID 71 (L): N 121.910 121.910 126.761 -4.851 RESID 71 (L): H 8.128 8.128 7.987 0.141 RESID 72 (A): N 126.590 126.590 121.106 5.484 RESID 72 (A): H 8.480 8.480 8.031 0.449 RESID 73 (L): N 121.123 121.123 118.840 2.283 RESID 73 (L): H 8.196 8.196 7.915 0.281 RESID 74 (R): N 122.820 122.820 120.706 2.114 RESID 74 (R): H 8.370 8.370 8.020 0.350 RESID 75 (G): N 111.100 111.100 110.225 0.875 RESID 75 (G): H 8.380 8.380 8.394 -0.014 N HA C CA CB H RESID 3 (I): 3.532 ----- ----- ----- ----- -0.471 RESID 4 (K): -4.972 ----- ----- ----- ----- 0.294 RESID 5 (V): -3.343 ----- ----- ----- ----- 0.149 RESID 6 (K): 0.113 ----- ----- ----- ----- 0.401 RESID 7 (T): -1.182 ----- ----- ----- ----- 0.483 RESID 8 (L): 2.397 ----- ----- ----- ----- 0.331 RESID 9 (T): -6.770 ----- ----- ----- ----- 0.030 RESID 10 (G): -1.444 ----- ----- ----- ----- 0.211 RESID 11 (K): 1.696 ----- ----- ----- ----- 0.783 RESID 12 (E): -0.718 ----- ----- ----- ----- -0.061 RESID 13 (I): -2.458 ----- ----- ----- ----- -0.011 RESID 14 (E): -0.168 ----- ----- ----- ----- 0.024 RESID 16 (D): 1.679 ----- ----- ----- ----- -0.302 RESID 17 (I): -0.743 ----- ----- ----- ----- 0.808 RESID 20 (T): -7.454 ----- ----- ----- ----- -1.304 RESID 21 (D): -0.907 ----- ----- ----- ----- 0.100 RESID 22 (K): -0.897 ----- ----- ----- ----- 0.042 RESID 23 (V): 3.855 ----- ----- ----- ----- 0.993 RESID 24 (E): 0.918 ----- ----- ----- ----- -0.145 RESID 25 (R): -0.636 ----- ----- ----- ----- -0.233 RESID 26 (I): 0.034 ----- ----- ----- ----- 0.025 RESID 27 (K): -2.443 ----- ----- ----- ----- -0.103 RESID 28 (E): 1.763 ----- ----- ----- ----- -0.098 RESID 29 (R): 1.548 ----- ----- ----- ----- 0.321 RESID 30 (V): 2.500 ----- ----- ----- ----- 0.657 RESID 32 (E): 3.165 ----- ----- ----- ----- -0.019 RESID 33 (K): -4.321 ----- ----- ----- ----- -0.152 RESID 34 (E): -0.680 ----- ----- ----- ----- 0.377 RESID 35 (G): 0.244 ----- ----- ----- ----- 0.574 RESID 36 (I): 0.441 ----- ----- ----- ----- -1.149 RESID 39 (Q): 1.041 ----- ----- ----- ----- -0.008 RESID 40 (Q): 0.880 ----- ----- ----- ----- 0.453 RESID 41 (Q): -1.314 ----- ----- ----- ----- -0.072 RESID 42 (R): 0.043 ----- ----- ----- ----- -0.021 RESID 43 (L): -3.791 ----- ----- ----- ----- -0.359 RESID 44 (I): -1.816 ----- ----- ----- ----- 0.104 RESID 45 (Y): 0.133 ----- ----- ----- ----- 0.468 RESID 46 (S): 4.919 ----- ----- ----- ----- 0.236 RESID 47 (G): -4.086 ----- ----- ----- ----- 0.072 RESID 48 (K): -1.447 ----- ----- ----- ----- -0.233 RESID 49 (Q): 1.920 ----- ----- ----- ----- 0.102 RESID 50 (M): 2.187 ----- ----- ----- ----- 0.554 RESID 51 (N): 2.844 ----- ----- ----- ----- 0.036 RESID 52 (D): 1.420 ----- ----- ----- ----- -0.460 RESID 53 (E): -3.079 ----- ----- ----- ----- 0.215 RESID 54 (K): 1.539 ----- ----- ----- ----- -0.285 RESID 55 (T): -1.722 ----- ----- ----- ----- 0.756 RESID 56 (A): -2.549 ----- ----- ----- ----- 0.018 RESID 57 (A): -0.385 ----- ----- ----- ----- 0.550 RESID 58 (D): 2.530 ----- ----- ----- ----- -0.066 RESID 59 (Y): -0.826 ----- ----- ----- ----- -0.201 RESID 60 (K): -0.006 ----- ----- ----- ----- 0.086 RESID 61 (I): -1.290 ----- ----- ----- ----- -0.367 RESID 62 (L): -1.895 ----- ----- ----- ----- -0.311 RESID 63 (G): -0.412 ----- ----- ----- ----- 0.426 RESID 64 (G): -0.518 ----- ----- ----- ----- 0.766 RESID 65 (S): 0.667 ----- ----- ----- ----- -0.022 RESID 66 (V): -0.473 ----- ----- ----- ----- -0.084 RESID 67 (L): -0.873 ----- ----- ----- ----- 0.126 RESID 68 (H): 0.527 ----- ----- ----- ----- 0.433 RESID 69 (L): -3.055 ----- ----- ----- ----- -0.323 RESID 70 (V): 3.976 ----- ----- ----- ----- 0.028 RESID 71 (L): -4.851 ----- ----- ----- ----- 0.141 RESID 72 (A): 5.484 ----- ----- ----- ----- 0.449 RESID 73 (L): 2.283 ----- ----- ----- ----- 0.281 RESID 74 (R): 2.114 ----- ----- ----- ----- 0.350 RESID 75 (G): 0.875 ----- ----- ----- ----- -0.014 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 68 Average Difference: 0.135 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 68 Average Difference: -0.095 +/- 0.401 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 121.353 4.877 RESID 2 (L): H 8.420 8.420 8.381 0.039 RESID 3 (I): N 120.270 120.270 116.223 4.047 RESID 3 (I): H 8.842 8.842 8.828 0.014 RESID 4 (K): N 118.170 118.170 123.541 -5.371 RESID 4 (K): H 8.450 8.450 7.956 0.494 RESID 5 (V): N 121.360 121.360 124.320 -2.960 RESID 5 (V): H 8.934 8.934 8.671 0.263 RESID 6 (K): N 128.250 128.250 124.946 3.304 RESID 6 (K): H 8.970 8.970 8.452 0.518 RESID 7 (T): N 116.878 116.878 117.863 -0.985 RESID 7 (T): H 8.758 8.758 8.373 0.385 RESID 8 (L): N 121.010 121.010 122.292 -1.282 RESID 8 (L): H 9.014 9.014 8.942 0.072 RESID 9 (T): N 105.948 105.948 111.270 -5.322 RESID 9 (T): H 7.557 7.557 7.654 -0.097 RESID 10 (G): N 109.750 109.750 111.239 -1.489 RESID 10 (G): H 7.810 7.810 7.595 0.215 RESID 11 (K): N 121.938 121.938 120.266 1.672 RESID 11 (K): H 8.549 8.549 7.770 0.779 RESID 12 (E): N 124.152 124.152 124.826 -0.674 RESID 12 (E): H 8.549 8.549 8.567 -0.018 RESID 13 (I): N 124.080 124.080 126.314 -2.234 RESID 13 (I): H 9.045 9.045 8.582 0.463 RESID 14 (E): N 126.180 126.180 126.844 -0.664 RESID 14 (E): H 8.614 8.614 8.593 0.021 RESID 16 (D): N 124.030 124.030 120.621 3.409 RESID 16 (D): H 8.130 8.130 8.375 -0.245 RESID 17 (I): N 116.395 116.395 116.915 -0.520 RESID 17 (I): H 9.010 9.010 8.024 0.986 RESID 20 (T): N 98.680 98.680 106.202 -7.522 RESID 20 (T): H 6.600 6.600 7.846 -1.246 RESID 21 (D): N 123.070 123.070 123.777 -0.707 RESID 21 (D): H 7.715 7.715 7.581 0.134 RESID 22 (K): N 119.350 119.350 120.760 -1.410 RESID 22 (K): H 8.450 8.450 8.314 0.136 RESID 23 (V): N 125.570 125.570 123.068 2.502 RESID 23 (V): H 9.140 9.140 8.043 1.097 RESID 24 (E): N 117.810 117.810 117.005 0.805 RESID 24 (E): H 8.530 8.530 8.743 -0.213 RESID 25 (R): N 118.710 118.710 119.162 -0.452 RESID 25 (R): H 7.350 7.350 7.574 -0.224 RESID 26 (I): N 120.390 120.390 120.508 -0.118 RESID 26 (I): H 7.690 7.690 7.699 -0.009 RESID 27 (K): N 116.840 116.840 119.630 -2.790 RESID 27 (K): H 7.660 7.660 7.950 -0.290 RESID 28 (E): N 121.065 121.065 119.376 1.689 RESID 28 (E): H 7.697 7.697 7.830 -0.133 RESID 29 (R): N 120.170 120.170 119.757 0.413 RESID 29 (R): H 7.980 7.980 7.741 0.239 RESID 30 (V): N 121.900 121.900 119.885 2.015 RESID 30 (V): H 8.340 8.340 7.653 0.687 RESID 32 (E): N 119.300 119.300 116.241 3.059 RESID 32 (E): H 7.850 7.850 7.847 0.003 RESID 33 (K): N 115.140 115.140 119.628 -4.488 RESID 33 (K): H 7.260 7.260 7.401 -0.141 RESID 34 (E): N 115.289 115.289 115.984 -0.695 RESID 34 (E): H 8.570 8.570 8.057 0.513 RESID 35 (G): N 108.850 108.850 107.991 0.859 RESID 35 (G): H 8.490 8.490 7.905 0.585 RESID 36 (I): N 120.200 120.200 120.194 0.006 RESID 36 (I): H 6.220 6.220 7.422 -1.202 RESID 39 (Q): N 114.550 114.550 115.086 -0.536 RESID 39 (Q): H 8.785 8.785 8.744 0.041 RESID 40 (Q): N 116.460 116.460 115.080 1.380 RESID 40 (Q): H 7.837 7.837 7.575 0.262 RESID 41 (Q): N 118.230 118.230 118.631 -0.401 RESID 41 (Q): H 7.570 7.570 7.730 -0.160 RESID 42 (R): N 122.460 122.460 121.609 0.851 RESID 42 (R): H 8.632 8.632 8.489 0.143 RESID 43 (L): N 123.300 123.300 126.289 -2.989 RESID 43 (L): H 8.410 8.410 8.601 -0.191 RESID 44 (I): N 123.440 123.440 125.393 -1.953 RESID 44 (I): H 9.135 9.135 8.933 0.202 RESID 45 (Y): N 125.069 125.069 124.638 0.431 RESID 45 (Y): H 8.660 8.660 7.987 0.673 RESID 46 (S): N 126.030 126.030 121.132 4.898 RESID 46 (S): H 9.010 9.010 9.097 -0.087 RESID 47 (G): N 103.450 103.450 106.978 -3.528 RESID 47 (G): H 8.296 8.296 7.978 0.318 RESID 48 (K): N 120.380 120.380 120.154 0.226 RESID 48 (K): H 7.650 7.650 7.894 -0.244 RESID 49 (Q): N 123.650 123.650 120.138 3.512 RESID 49 (Q): H 8.701 8.701 8.441 0.260 RESID 50 (M): N 125.360 125.360 119.170 6.190 RESID 50 (M): H 8.490 8.490 7.942 0.548 RESID 51 (N): N 122.460 122.460 120.160 2.300 RESID 51 (N): H 8.578 8.578 8.414 0.165 RESID 52 (D): N 123.380 123.380 120.951 2.429 RESID 52 (D): H 8.440 8.440 8.921 -0.481 RESID 53 (E): N 114.144 114.144 116.716 -2.572 RESID 53 (E): H 8.710 8.710 8.462 0.248 RESID 54 (K): N 120.510 120.510 119.095 1.415 RESID 54 (K): H 7.447 7.447 7.842 -0.395 RESID 55 (T): N 108.508 108.508 109.968 -1.460 RESID 55 (T): H 9.089 9.089 8.426 0.663 RESID 56 (A): N 121.170 121.170 124.279 -3.109 RESID 56 (A): H 8.360 8.360 8.342 0.018 RESID 57 (A): N 119.900 119.900 119.889 0.011 RESID 57 (A): H 8.410 8.410 7.977 0.433 RESID 58 (D): N 120.540 120.540 118.509 2.031 RESID 58 (D): H 7.840 7.840 7.925 -0.085 RESID 59 (Y): N 116.090 116.090 116.807 -0.717 RESID 59 (Y): H 7.270 7.270 7.540 -0.271 RESID 60 (K): N 115.229 115.229 115.226 0.003 RESID 60 (K): H 7.900 7.900 7.798 0.102 RESID 61 (I): N 118.436 118.436 119.271 -0.835 RESID 61 (I): H 7.020 7.020 7.399 -0.379 RESID 62 (L): N 125.618 125.618 125.645 -0.027 RESID 62 (L): H 7.488 7.488 7.782 -0.294 RESID 63 (G): N 107.220 107.220 107.961 -0.741 RESID 63 (G): H 8.595 8.595 8.606 -0.011 RESID 64 (G): N 113.650 113.650 114.351 -0.701 RESID 64 (G): H 9.207 9.207 8.476 0.731 RESID 65 (S): N 117.870 117.870 116.751 1.119 RESID 65 (S): H 8.072 8.072 8.059 0.013 RESID 66 (V): N 122.740 122.740 122.374 0.366 RESID 66 (V): H 8.460 8.460 8.517 -0.057 RESID 67 (L): N 127.976 127.976 128.322 -0.346 RESID 67 (L): H 9.140 9.140 8.956 0.184 RESID 68 (H): N 119.550 119.550 117.886 1.664 RESID 68 (H): H 9.040 9.040 9.048 -0.008 RESID 69 (L): N 123.036 123.036 123.337 -0.301 RESID 69 (L): H 8.104 8.104 8.337 -0.233 RESID 70 (V): N 125.480 125.480 123.845 1.635 RESID 70 (V): H 8.990 8.990 8.480 0.510 RESID 71 (L): N 121.910 121.910 125.846 -3.936 RESID 71 (L): H 8.128 8.128 8.368 -0.240 RESID 72 (A): N 126.590 126.590 123.469 3.121 RESID 72 (A): H 8.480 8.480 8.306 0.174 RESID 73 (L): N 121.123 121.123 124.005 -2.882 RESID 73 (L): H 8.196 8.196 8.554 -0.358 RESID 74 (R): N 122.820 122.820 121.626 1.194 RESID 74 (R): H 8.370 8.370 7.884 0.486 RESID 75 (G): N 111.100 111.100 110.984 0.116 RESID 75 (G): H 8.380 8.380 8.264 0.116 N HA C CA CB H RESID 3 (I): 4.047 ----- ----- ----- ----- 0.014 RESID 4 (K): -5.371 ----- ----- ----- ----- 0.494 RESID 5 (V): -2.960 ----- ----- ----- ----- 0.263 RESID 6 (K): 3.304 ----- ----- ----- ----- 0.518 RESID 7 (T): -0.985 ----- ----- ----- ----- 0.385 RESID 8 (L): -1.282 ----- ----- ----- ----- 0.072 RESID 9 (T): -5.322 ----- ----- ----- ----- -0.097 RESID 10 (G): -1.489 ----- ----- ----- ----- 0.215 RESID 11 (K): 1.672 ----- ----- ----- ----- 0.779 RESID 12 (E): -0.674 ----- ----- ----- ----- -0.018 RESID 13 (I): -2.234 ----- ----- ----- ----- 0.463 RESID 14 (E): -0.664 ----- ----- ----- ----- 0.021 RESID 16 (D): 3.409 ----- ----- ----- ----- -0.245 RESID 17 (I): -0.520 ----- ----- ----- ----- 0.986 RESID 20 (T): -7.522 ----- ----- ----- ----- -1.246 RESID 21 (D): -0.707 ----- ----- ----- ----- 0.134 RESID 22 (K): -1.410 ----- ----- ----- ----- 0.136 RESID 23 (V): 2.502 ----- ----- ----- ----- 1.097 RESID 24 (E): 0.805 ----- ----- ----- ----- -0.213 RESID 25 (R): -0.452 ----- ----- ----- ----- -0.224 RESID 26 (I): -0.118 ----- ----- ----- ----- -0.009 RESID 27 (K): -2.790 ----- ----- ----- ----- -0.290 RESID 28 (E): 1.689 ----- ----- ----- ----- -0.133 RESID 29 (R): 0.413 ----- ----- ----- ----- 0.239 RESID 30 (V): 2.015 ----- ----- ----- ----- 0.687 RESID 32 (E): 3.059 ----- ----- ----- ----- 0.003 RESID 33 (K): -4.488 ----- ----- ----- ----- -0.141 RESID 34 (E): -0.695 ----- ----- ----- ----- 0.513 RESID 35 (G): 0.859 ----- ----- ----- ----- 0.585 RESID 36 (I): 0.006 ----- ----- ----- ----- -1.202 RESID 39 (Q): -0.536 ----- ----- ----- ----- 0.041 RESID 40 (Q): 1.380 ----- ----- ----- ----- 0.262 RESID 41 (Q): -0.401 ----- ----- ----- ----- -0.160 RESID 42 (R): 0.851 ----- ----- ----- ----- 0.143 RESID 43 (L): -2.989 ----- ----- ----- ----- -0.191 RESID 44 (I): -1.953 ----- ----- ----- ----- 0.202 RESID 45 (Y): 0.431 ----- ----- ----- ----- 0.673 RESID 46 (S): 4.898 ----- ----- ----- ----- -0.087 RESID 47 (G): -3.528 ----- ----- ----- ----- 0.318 RESID 48 (K): 0.226 ----- ----- ----- ----- -0.244 RESID 49 (Q): 3.512 ----- ----- ----- ----- 0.260 RESID 50 (M): 6.190 ----- ----- ----- ----- 0.548 RESID 51 (N): 2.300 ----- ----- ----- ----- 0.165 RESID 52 (D): 2.429 ----- ----- ----- ----- -0.481 RESID 53 (E): -2.572 ----- ----- ----- ----- 0.248 RESID 54 (K): 1.415 ----- ----- ----- ----- -0.395 RESID 55 (T): -1.460 ----- ----- ----- ----- 0.663 RESID 56 (A): -3.109 ----- ----- ----- ----- 0.018 RESID 57 (A): 0.011 ----- ----- ----- ----- 0.433 RESID 58 (D): 2.031 ----- ----- ----- ----- -0.085 RESID 59 (Y): -0.717 ----- ----- ----- ----- -0.271 RESID 60 (K): 0.003 ----- ----- ----- ----- 0.102 RESID 61 (I): -0.835 ----- ----- ----- ----- -0.379 RESID 62 (L): -0.027 ----- ----- ----- ----- -0.294 RESID 63 (G): -0.741 ----- ----- ----- ----- -0.011 RESID 64 (G): -0.701 ----- ----- ----- ----- 0.731 RESID 65 (S): 1.119 ----- ----- ----- ----- 0.013 RESID 66 (V): 0.366 ----- ----- ----- ----- -0.057 RESID 67 (L): -0.346 ----- ----- ----- ----- 0.184 RESID 68 (H): 1.664 ----- ----- ----- ----- -0.008 RESID 69 (L): -0.301 ----- ----- ----- ----- -0.233 RESID 70 (V): 1.635 ----- ----- ----- ----- 0.510 RESID 71 (L): -3.936 ----- ----- ----- ----- -0.240 RESID 72 (A): 3.121 ----- ----- ----- ----- 0.174 RESID 73 (L): -2.882 ----- ----- ----- ----- -0.358 RESID 74 (R): 1.194 ----- ----- ----- ----- 0.486 RESID 75 (G): 0.116 ----- ----- ----- ----- 0.116 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 68 Average Difference: 0.047 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 68 Average Difference: -0.097 +/- 0.415 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 120.788 5.442 RESID 2 (L): H 8.420 8.420 8.439 -0.019 RESID 3 (I): N 120.270 120.270 114.432 5.838 RESID 3 (I): H 8.842 8.842 9.073 -0.231 RESID 4 (K): N 118.170 118.170 122.657 -4.487 RESID 4 (K): H 8.450 8.450 8.020 0.430 RESID 5 (V): N 121.360 121.360 124.348 -2.988 RESID 5 (V): H 8.934 8.934 8.762 0.172 RESID 6 (K): N 128.250 128.250 126.705 1.545 RESID 6 (K): H 8.970 8.970 9.085 -0.115 RESID 7 (T): N 116.878 116.878 117.449 -0.571 RESID 7 (T): H 8.758 8.758 8.228 0.530 RESID 8 (L): N 121.010 121.010 121.305 -0.295 RESID 8 (L): H 9.014 9.014 8.765 0.249 RESID 9 (T): N 105.948 105.948 110.977 -5.029 RESID 9 (T): H 7.557 7.557 7.661 -0.104 RESID 10 (G): N 109.750 109.750 110.323 -0.573 RESID 10 (G): H 7.810 7.810 7.450 0.360 RESID 11 (K): N 121.938 121.938 120.503 1.435 RESID 11 (K): H 8.549 8.549 7.692 0.857 RESID 12 (E): N 124.152 124.152 125.032 -0.880 RESID 12 (E): H 8.549 8.549 8.614 -0.065 RESID 13 (I): N 124.080 124.080 126.527 -2.447 RESID 13 (I): H 9.045 9.045 8.694 0.351 RESID 14 (E): N 126.180 126.180 127.138 -0.958 RESID 14 (E): H 8.614 8.614 8.578 0.036 RESID 16 (D): N 124.030 124.030 123.318 0.712 RESID 16 (D): H 8.130 8.130 8.470 -0.340 RESID 17 (I): N 116.395 116.395 119.511 -3.116 RESID 17 (I): H 9.010 9.010 7.917 1.093 RESID 20 (T): N 98.680 98.680 106.653 -7.973 RESID 20 (T): H 6.600 6.600 8.145 -1.545 RESID 21 (D): N 123.070 123.070 123.977 -0.907 RESID 21 (D): H 7.715 7.715 7.611 0.104 RESID 22 (K): N 119.350 119.350 120.080 -0.730 RESID 22 (K): H 8.450 8.450 8.412 0.038 RESID 23 (V): N 125.570 125.570 122.232 3.338 RESID 23 (V): H 9.140 9.140 8.147 0.993 RESID 24 (E): N 117.810 117.810 117.429 0.381 RESID 24 (E): H 8.530 8.530 8.473 0.057 RESID 25 (R): N 118.710 118.710 119.295 -0.585 RESID 25 (R): H 7.350 7.350 7.582 -0.232 RESID 26 (I): N 120.390 120.390 120.276 0.114 RESID 26 (I): H 7.690 7.690 7.660 0.030 RESID 27 (K): N 116.840 116.840 119.640 -2.800 RESID 27 (K): H 7.660 7.660 7.801 -0.141 RESID 28 (E): N 121.065 121.065 119.324 1.741 RESID 28 (E): H 7.697 7.697 7.793 -0.096 RESID 29 (R): N 120.170 120.170 118.363 1.807 RESID 29 (R): H 7.980 7.980 7.618 0.362 RESID 30 (V): N 121.900 121.900 119.651 2.249 RESID 30 (V): H 8.340 8.340 7.734 0.606 RESID 32 (E): N 119.300 119.300 117.047 2.253 RESID 32 (E): H 7.850 7.850 7.822 0.028 RESID 33 (K): N 115.140 115.140 118.965 -3.825 RESID 33 (K): H 7.260 7.260 7.524 -0.264 RESID 34 (E): N 115.289 115.289 116.796 -1.507 RESID 34 (E): H 8.570 8.570 7.989 0.581 RESID 35 (G): N 108.850 108.850 107.818 1.032 RESID 35 (G): H 8.490 8.490 7.906 0.584 RESID 36 (I): N 120.200 120.200 120.046 0.154 RESID 36 (I): H 6.220 6.220 7.279 -1.059 RESID 39 (Q): N 114.550 114.550 114.979 -0.429 RESID 39 (Q): H 8.785 8.785 8.710 0.075 RESID 40 (Q): N 116.460 116.460 115.410 1.050 RESID 40 (Q): H 7.837 7.837 7.484 0.353 RESID 41 (Q): N 118.230 118.230 118.604 -0.374 RESID 41 (Q): H 7.570 7.570 7.692 -0.122 RESID 42 (R): N 122.460 122.460 119.932 2.528 RESID 42 (R): H 8.632 8.632 8.452 0.180 RESID 43 (L): N 123.300 123.300 124.919 -1.619 RESID 43 (L): H 8.410 8.410 8.768 -0.358 RESID 44 (I): N 123.440 123.440 125.734 -2.294 RESID 44 (I): H 9.135 9.135 9.150 -0.015 RESID 45 (Y): N 125.069 125.069 127.185 -2.116 RESID 45 (Y): H 8.660 8.660 8.065 0.595 RESID 46 (S): N 126.030 126.030 120.894 5.136 RESID 46 (S): H 9.010 9.010 8.838 0.172 RESID 47 (G): N 103.450 103.450 108.532 -5.082 RESID 47 (G): H 8.296 8.296 8.336 -0.040 RESID 48 (K): N 120.380 120.380 121.602 -1.222 RESID 48 (K): H 7.650 7.650 7.992 -0.342 RESID 49 (Q): N 123.650 123.650 119.880 3.770 RESID 49 (Q): H 8.701 8.701 8.511 0.190 RESID 50 (M): N 125.360 125.360 124.336 1.024 RESID 50 (M): H 8.490 8.490 8.004 0.486 RESID 51 (N): N 122.460 122.460 121.479 0.981 RESID 51 (N): H 8.578 8.578 8.695 -0.117 RESID 52 (D): N 123.380 123.380 121.867 1.513 RESID 52 (D): H 8.440 8.440 8.888 -0.448 RESID 53 (E): N 114.144 114.144 116.391 -2.247 RESID 53 (E): H 8.710 8.710 8.509 0.201 RESID 54 (K): N 120.510 120.510 118.924 1.586 RESID 54 (K): H 7.447 7.447 7.720 -0.273 RESID 55 (T): N 108.508 108.508 110.396 -1.888 RESID 55 (T): H 9.089 9.089 8.436 0.653 RESID 56 (A): N 121.170 121.170 124.327 -3.157 RESID 56 (A): H 8.360 8.360 8.276 0.084 RESID 57 (A): N 119.900 119.900 120.197 -0.297 RESID 57 (A): H 8.410 8.410 7.903 0.507 RESID 58 (D): N 120.540 120.540 118.481 2.059 RESID 58 (D): H 7.840 7.840 7.934 -0.094 RESID 59 (Y): N 116.090 116.090 116.696 -0.606 RESID 59 (Y): H 7.270 7.270 7.521 -0.251 RESID 60 (K): N 115.229 115.229 115.046 0.183 RESID 60 (K): H 7.900 7.900 7.840 0.060 RESID 61 (I): N 118.436 118.436 119.333 -0.897 RESID 61 (I): H 7.020 7.020 7.326 -0.306 RESID 62 (L): N 125.618 125.618 127.058 -1.440 RESID 62 (L): H 7.488 7.488 7.833 -0.345 RESID 63 (G): N 107.220 107.220 107.674 -0.454 RESID 63 (G): H 8.595 8.595 8.535 0.060 RESID 64 (G): N 113.650 113.650 114.051 -0.401 RESID 64 (G): H 9.207 9.207 8.423 0.784 RESID 65 (S): N 117.870 117.870 117.330 0.540 RESID 65 (S): H 8.072 8.072 8.080 -0.008 RESID 66 (V): N 122.740 122.740 124.009 -1.269 RESID 66 (V): H 8.460 8.460 8.380 0.080 RESID 67 (L): N 127.976 127.976 128.874 -0.898 RESID 67 (L): H 9.140 9.140 8.961 0.179 RESID 68 (H): N 119.550 119.550 120.239 -0.689 RESID 68 (H): H 9.040 9.040 8.562 0.478 RESID 69 (L): N 123.036 123.036 125.958 -2.922 RESID 69 (L): H 8.104 8.104 8.230 -0.126 RESID 70 (V): N 125.480 125.480 127.045 -1.565 RESID 70 (V): H 8.990 8.990 8.623 0.367 RESID 71 (L): N 121.910 121.910 127.628 -5.718 RESID 71 (L): H 8.128 8.128 8.431 -0.303 RESID 72 (A): N 126.590 126.590 125.226 1.364 RESID 72 (A): H 8.480 8.480 8.301 0.179 RESID 73 (L): N 121.123 121.123 121.934 -0.811 RESID 73 (L): H 8.196 8.196 8.410 -0.214 RESID 74 (R): N 122.820 122.820 122.506 0.314 RESID 74 (R): H 8.370 8.370 8.726 -0.356 RESID 75 (G): N 111.100 111.100 110.050 1.050 RESID 75 (G): H 8.380 8.380 8.520 -0.140 N HA C CA CB H RESID 3 (I): 5.838 ----- ----- ----- ----- -0.231 RESID 4 (K): -4.487 ----- ----- ----- ----- 0.430 RESID 5 (V): -2.988 ----- ----- ----- ----- 0.172 RESID 6 (K): 1.545 ----- ----- ----- ----- -0.115 RESID 7 (T): -0.571 ----- ----- ----- ----- 0.530 RESID 8 (L): -0.295 ----- ----- ----- ----- 0.249 RESID 9 (T): -5.029 ----- ----- ----- ----- -0.104 RESID 10 (G): -0.573 ----- ----- ----- ----- 0.360 RESID 11 (K): 1.435 ----- ----- ----- ----- 0.857 RESID 12 (E): -0.880 ----- ----- ----- ----- -0.065 RESID 13 (I): -2.447 ----- ----- ----- ----- 0.351 RESID 14 (E): -0.958 ----- ----- ----- ----- 0.036 RESID 16 (D): 0.712 ----- ----- ----- ----- -0.340 RESID 17 (I): -3.116 ----- ----- ----- ----- 1.093 RESID 20 (T): -7.973 ----- ----- ----- ----- -1.545 RESID 21 (D): -0.907 ----- ----- ----- ----- 0.104 RESID 22 (K): -0.730 ----- ----- ----- ----- 0.038 RESID 23 (V): 3.338 ----- ----- ----- ----- 0.993 RESID 24 (E): 0.381 ----- ----- ----- ----- 0.057 RESID 25 (R): -0.585 ----- ----- ----- ----- -0.232 RESID 26 (I): 0.114 ----- ----- ----- ----- 0.030 RESID 27 (K): -2.800 ----- ----- ----- ----- -0.141 RESID 28 (E): 1.741 ----- ----- ----- ----- -0.096 RESID 29 (R): 1.807 ----- ----- ----- ----- 0.362 RESID 30 (V): 2.249 ----- ----- ----- ----- 0.606 RESID 32 (E): 2.253 ----- ----- ----- ----- 0.028 RESID 33 (K): -3.825 ----- ----- ----- ----- -0.264 RESID 34 (E): -1.507 ----- ----- ----- ----- 0.581 RESID 35 (G): 1.032 ----- ----- ----- ----- 0.584 RESID 36 (I): 0.154 ----- ----- ----- ----- -1.059 RESID 39 (Q): -0.429 ----- ----- ----- ----- 0.075 RESID 40 (Q): 1.050 ----- ----- ----- ----- 0.353 RESID 41 (Q): -0.374 ----- ----- ----- ----- -0.122 RESID 42 (R): 2.528 ----- ----- ----- ----- 0.180 RESID 43 (L): -1.619 ----- ----- ----- ----- -0.358 RESID 44 (I): -2.294 ----- ----- ----- ----- -0.015 RESID 45 (Y): -2.116 ----- ----- ----- ----- 0.595 RESID 46 (S): 5.136 ----- ----- ----- ----- 0.172 RESID 47 (G): -5.082 ----- ----- ----- ----- -0.040 RESID 48 (K): -1.222 ----- ----- ----- ----- -0.342 RESID 49 (Q): 3.770 ----- ----- ----- ----- 0.190 RESID 50 (M): 1.024 ----- ----- ----- ----- 0.486 RESID 51 (N): 0.981 ----- ----- ----- ----- -0.117 RESID 52 (D): 1.513 ----- ----- ----- ----- -0.448 RESID 53 (E): -2.247 ----- ----- ----- ----- 0.201 RESID 54 (K): 1.586 ----- ----- ----- ----- -0.273 RESID 55 (T): -1.888 ----- ----- ----- ----- 0.653 RESID 56 (A): -3.157 ----- ----- ----- ----- 0.084 RESID 57 (A): -0.297 ----- ----- ----- ----- 0.507 RESID 58 (D): 2.059 ----- ----- ----- ----- -0.094 RESID 59 (Y): -0.606 ----- ----- ----- ----- -0.251 RESID 60 (K): 0.183 ----- ----- ----- ----- 0.060 RESID 61 (I): -0.897 ----- ----- ----- ----- -0.306 RESID 62 (L): -1.440 ----- ----- ----- ----- -0.345 RESID 63 (G): -0.454 ----- ----- ----- ----- 0.060 RESID 64 (G): -0.401 ----- ----- ----- ----- 0.784 RESID 65 (S): 0.540 ----- ----- ----- ----- -0.008 RESID 66 (V): -1.269 ----- ----- ----- ----- 0.080 RESID 67 (L): -0.898 ----- ----- ----- ----- 0.179 RESID 68 (H): -0.689 ----- ----- ----- ----- 0.478 RESID 69 (L): -2.922 ----- ----- ----- ----- -0.126 RESID 70 (V): -1.565 ----- ----- ----- ----- 0.367 RESID 71 (L): -5.718 ----- ----- ----- ----- -0.303 RESID 72 (A): 1.364 ----- ----- ----- ----- 0.179 RESID 73 (L): -0.811 ----- ----- ----- ----- -0.214 RESID 74 (R): 0.314 ----- ----- ----- ----- -0.356 RESID 75 (G): 1.050 ----- ----- ----- ----- -0.140 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 68 Average Difference: 0.396 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 68 Average Difference: -0.075 +/- 0.426 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 120.657 5.573 RESID 2 (L): H 8.420 8.420 8.317 0.103 RESID 3 (I): N 120.270 120.270 114.544 5.726 RESID 3 (I): H 8.842 8.842 8.983 -0.141 RESID 4 (K): N 118.170 118.170 122.935 -4.765 RESID 4 (K): H 8.450 8.450 7.985 0.465 RESID 5 (V): N 121.360 121.360 124.206 -2.846 RESID 5 (V): H 8.934 8.934 8.709 0.225 RESID 6 (K): N 128.250 128.250 125.048 3.202 RESID 6 (K): H 8.970 8.970 8.391 0.579 RESID 7 (T): N 116.878 116.878 118.123 -1.245 RESID 7 (T): H 8.758 8.758 8.159 0.599 RESID 8 (L): N 121.010 121.010 122.212 -1.202 RESID 8 (L): H 9.014 9.014 8.980 0.034 RESID 9 (T): N 105.948 105.948 111.243 -5.295 RESID 9 (T): H 7.557 7.557 7.682 -0.125 RESID 10 (G): N 109.750 109.750 110.940 -1.190 RESID 10 (G): H 7.810 7.810 7.619 0.191 RESID 11 (K): N 121.938 121.938 120.495 1.443 RESID 11 (K): H 8.549 8.549 7.750 0.799 RESID 12 (E): N 124.152 124.152 124.981 -0.829 RESID 12 (E): H 8.549 8.549 8.567 -0.018 RESID 13 (I): N 124.080 124.080 126.390 -2.310 RESID 13 (I): H 9.045 9.045 8.733 0.312 RESID 14 (E): N 126.180 126.180 125.791 0.389 RESID 14 (E): H 8.614 8.614 8.482 0.132 RESID 16 (D): N 124.030 124.030 121.313 2.717 RESID 16 (D): H 8.130 8.130 8.499 -0.369 RESID 17 (I): N 116.395 116.395 117.031 -0.636 RESID 17 (I): H 9.010 9.010 8.022 0.988 RESID 20 (T): N 98.680 98.680 106.650 -7.970 RESID 20 (T): H 6.600 6.600 7.880 -1.280 RESID 21 (D): N 123.070 123.070 123.698 -0.628 RESID 21 (D): H 7.715 7.715 7.491 0.224 RESID 22 (K): N 119.350 119.350 121.174 -1.824 RESID 22 (K): H 8.450 8.450 8.398 0.052 RESID 23 (V): N 125.570 125.570 122.401 3.169 RESID 23 (V): H 9.140 9.140 8.095 1.045 RESID 24 (E): N 117.810 117.810 117.648 0.162 RESID 24 (E): H 8.530 8.530 8.785 -0.255 RESID 25 (R): N 118.710 118.710 120.052 -1.342 RESID 25 (R): H 7.350 7.350 7.539 -0.189 RESID 26 (I): N 120.390 120.390 120.415 -0.025 RESID 26 (I): H 7.690 7.690 7.584 0.106 RESID 27 (K): N 116.840 116.840 119.558 -2.718 RESID 27 (K): H 7.660 7.660 8.154 -0.494 RESID 28 (E): N 121.065 121.065 119.292 1.773 RESID 28 (E): H 7.697 7.697 7.814 -0.117 RESID 29 (R): N 120.170 120.170 118.086 2.084 RESID 29 (R): H 7.980 7.980 7.661 0.319 RESID 30 (V): N 121.900 121.900 119.845 2.055 RESID 30 (V): H 8.340 8.340 7.737 0.603 RESID 32 (E): N 119.300 119.300 117.232 2.068 RESID 32 (E): H 7.850 7.850 7.778 0.072 RESID 33 (K): N 115.140 115.140 119.264 -4.124 RESID 33 (K): H 7.260 7.260 7.380 -0.120 RESID 34 (E): N 115.289 115.289 115.783 -0.494 RESID 34 (E): H 8.570 8.570 8.030 0.540 RESID 35 (G): N 108.850 108.850 108.250 0.600 RESID 35 (G): H 8.490 8.490 7.909 0.581 RESID 36 (I): N 120.200 120.200 119.896 0.304 RESID 36 (I): H 6.220 6.220 7.405 -1.185 RESID 39 (Q): N 114.550 114.550 116.412 -1.862 RESID 39 (Q): H 8.785 8.785 8.609 0.176 RESID 40 (Q): N 116.460 116.460 115.607 0.853 RESID 40 (Q): H 7.837 7.837 7.690 0.147 RESID 41 (Q): N 118.230 118.230 118.750 -0.520 RESID 41 (Q): H 7.570 7.570 7.721 -0.151 RESID 42 (R): N 122.460 122.460 123.305 -0.845 RESID 42 (R): H 8.632 8.632 8.401 0.231 RESID 43 (L): N 123.300 123.300 127.122 -3.822 RESID 43 (L): H 8.410 8.410 8.540 -0.130 RESID 44 (I): N 123.440 123.440 124.406 -0.966 RESID 44 (I): H 9.135 9.135 8.973 0.162 RESID 45 (Y): N 125.069 125.069 124.399 0.670 RESID 45 (Y): H 8.660 8.660 7.982 0.678 RESID 46 (S): N 126.030 126.030 121.084 4.946 RESID 46 (S): H 9.010 9.010 9.084 -0.074 RESID 47 (G): N 103.450 103.450 107.800 -4.350 RESID 47 (G): H 8.296 8.296 8.121 0.175 RESID 48 (K): N 120.380 120.380 120.388 -0.008 RESID 48 (K): H 7.650 7.650 7.842 -0.192 RESID 49 (Q): N 123.650 123.650 120.012 3.638 RESID 49 (Q): H 8.701 8.701 8.473 0.228 RESID 50 (M): N 125.360 125.360 118.889 6.471 RESID 50 (M): H 8.490 8.490 7.821 0.669 RESID 51 (N): N 122.460 122.460 118.819 3.641 RESID 51 (N): H 8.578 8.578 8.377 0.201 RESID 52 (D): N 123.380 123.380 120.562 2.818 RESID 52 (D): H 8.440 8.440 8.947 -0.507 RESID 53 (E): N 114.144 114.144 115.636 -1.492 RESID 53 (E): H 8.710 8.710 8.248 0.462 RESID 54 (K): N 120.510 120.510 118.502 2.008 RESID 54 (K): H 7.447 7.447 7.824 -0.377 RESID 55 (T): N 108.508 108.508 109.585 -1.077 RESID 55 (T): H 9.089 9.089 8.169 0.920 RESID 56 (A): N 121.170 121.170 124.792 -3.622 RESID 56 (A): H 8.360 8.360 8.387 -0.027 RESID 57 (A): N 119.900 119.900 120.300 -0.400 RESID 57 (A): H 8.410 8.410 8.020 0.390 RESID 58 (D): N 120.540 120.540 117.955 2.585 RESID 58 (D): H 7.840 7.840 7.951 -0.111 RESID 59 (Y): N 116.090 116.090 116.939 -0.849 RESID 59 (Y): H 7.270 7.270 7.527 -0.257 RESID 60 (K): N 115.229 115.229 115.551 -0.322 RESID 60 (K): H 7.900 7.900 7.780 0.120 RESID 61 (I): N 118.436 118.436 117.853 0.583 RESID 61 (I): H 7.020 7.020 7.584 -0.564 RESID 62 (L): N 125.618 125.618 125.792 -0.174 RESID 62 (L): H 7.488 7.488 8.470 -0.982 RESID 63 (G): N 107.220 107.220 109.129 -1.909 RESID 63 (G): H 8.595 8.595 8.645 -0.050 RESID 64 (G): N 113.650 113.650 113.888 -0.238 RESID 64 (G): H 9.207 9.207 8.411 0.796 RESID 65 (S): N 117.870 117.870 116.724 1.146 RESID 65 (S): H 8.072 8.072 8.143 -0.071 RESID 66 (V): N 122.740 122.740 122.657 0.083 RESID 66 (V): H 8.460 8.460 8.344 0.116 RESID 67 (L): N 127.976 127.976 128.091 -0.115 RESID 67 (L): H 9.140 9.140 8.996 0.144 RESID 68 (H): N 119.550 119.550 117.544 2.006 RESID 68 (H): H 9.040 9.040 9.005 0.035 RESID 69 (L): N 123.036 123.036 122.764 0.272 RESID 69 (L): H 8.104 8.104 8.326 -0.222 RESID 70 (V): N 125.480 125.480 122.927 2.553 RESID 70 (V): H 8.990 8.990 8.288 0.702 RESID 71 (L): N 121.910 121.910 126.801 -4.891 RESID 71 (L): H 8.128 8.128 8.425 -0.297 RESID 72 (A): N 126.590 126.590 127.421 -0.831 RESID 72 (A): H 8.480 8.480 8.496 -0.016 RESID 73 (L): N 121.123 121.123 123.775 -2.652 RESID 73 (L): H 8.196 8.196 8.534 -0.338 RESID 74 (R): N 122.820 122.820 121.237 1.583 RESID 74 (R): H 8.370 8.370 7.938 0.432 RESID 75 (G): N 111.100 111.100 110.100 1.000 RESID 75 (G): H 8.380 8.380 8.604 -0.224 N HA C CA CB H RESID 3 (I): 5.726 ----- ----- ----- ----- -0.141 RESID 4 (K): -4.765 ----- ----- ----- ----- 0.465 RESID 5 (V): -2.846 ----- ----- ----- ----- 0.225 RESID 6 (K): 3.202 ----- ----- ----- ----- 0.579 RESID 7 (T): -1.245 ----- ----- ----- ----- 0.599 RESID 8 (L): -1.202 ----- ----- ----- ----- 0.034 RESID 9 (T): -5.295 ----- ----- ----- ----- -0.125 RESID 10 (G): -1.190 ----- ----- ----- ----- 0.191 RESID 11 (K): 1.443 ----- ----- ----- ----- 0.799 RESID 12 (E): -0.829 ----- ----- ----- ----- -0.018 RESID 13 (I): -2.310 ----- ----- ----- ----- 0.312 RESID 14 (E): 0.389 ----- ----- ----- ----- 0.132 RESID 16 (D): 2.717 ----- ----- ----- ----- -0.369 RESID 17 (I): -0.636 ----- ----- ----- ----- 0.988 RESID 20 (T): -7.970 ----- ----- ----- ----- -1.280 RESID 21 (D): -0.628 ----- ----- ----- ----- 0.224 RESID 22 (K): -1.824 ----- ----- ----- ----- 0.052 RESID 23 (V): 3.169 ----- ----- ----- ----- 1.045 RESID 24 (E): 0.162 ----- ----- ----- ----- -0.255 RESID 25 (R): -1.342 ----- ----- ----- ----- -0.189 RESID 26 (I): -0.025 ----- ----- ----- ----- 0.106 RESID 27 (K): -2.718 ----- ----- ----- ----- -0.494 RESID 28 (E): 1.773 ----- ----- ----- ----- -0.117 RESID 29 (R): 2.084 ----- ----- ----- ----- 0.319 RESID 30 (V): 2.055 ----- ----- ----- ----- 0.603 RESID 32 (E): 2.068 ----- ----- ----- ----- 0.072 RESID 33 (K): -4.124 ----- ----- ----- ----- -0.120 RESID 34 (E): -0.494 ----- ----- ----- ----- 0.540 RESID 35 (G): 0.600 ----- ----- ----- ----- 0.581 RESID 36 (I): 0.304 ----- ----- ----- ----- -1.185 RESID 39 (Q): -1.862 ----- ----- ----- ----- 0.176 RESID 40 (Q): 0.853 ----- ----- ----- ----- 0.147 RESID 41 (Q): -0.520 ----- ----- ----- ----- -0.151 RESID 42 (R): -0.845 ----- ----- ----- ----- 0.231 RESID 43 (L): -3.822 ----- ----- ----- ----- -0.130 RESID 44 (I): -0.966 ----- ----- ----- ----- 0.162 RESID 45 (Y): 0.670 ----- ----- ----- ----- 0.678 RESID 46 (S): 4.946 ----- ----- ----- ----- -0.074 RESID 47 (G): -4.350 ----- ----- ----- ----- 0.175 RESID 48 (K): -0.008 ----- ----- ----- ----- -0.192 RESID 49 (Q): 3.638 ----- ----- ----- ----- 0.228 RESID 50 (M): 6.471 ----- ----- ----- ----- 0.669 RESID 51 (N): 3.641 ----- ----- ----- ----- 0.201 RESID 52 (D): 2.818 ----- ----- ----- ----- -0.507 RESID 53 (E): -1.492 ----- ----- ----- ----- 0.462 RESID 54 (K): 2.008 ----- ----- ----- ----- -0.377 RESID 55 (T): -1.077 ----- ----- ----- ----- 0.920 RESID 56 (A): -3.622 ----- ----- ----- ----- -0.027 RESID 57 (A): -0.400 ----- ----- ----- ----- 0.390 RESID 58 (D): 2.585 ----- ----- ----- ----- -0.111 RESID 59 (Y): -0.849 ----- ----- ----- ----- -0.257 RESID 60 (K): -0.322 ----- ----- ----- ----- 0.120 RESID 61 (I): 0.583 ----- ----- ----- ----- -0.564 RESID 62 (L): -0.174 ----- ----- ----- ----- -0.982 RESID 63 (G): -1.909 ----- ----- ----- ----- -0.050 RESID 64 (G): -0.238 ----- ----- ----- ----- 0.796 RESID 65 (S): 1.146 ----- ----- ----- ----- -0.071 RESID 66 (V): 0.083 ----- ----- ----- ----- 0.116 RESID 67 (L): -0.115 ----- ----- ----- ----- 0.144 RESID 68 (H): 2.006 ----- ----- ----- ----- 0.035 RESID 69 (L): 0.272 ----- ----- ----- ----- -0.222 RESID 70 (V): 2.553 ----- ----- ----- ----- 0.702 RESID 71 (L): -4.891 ----- ----- ----- ----- -0.297 RESID 72 (A): -0.831 ----- ----- ----- ----- -0.016 RESID 73 (L): -2.652 ----- ----- ----- ----- -0.338 RESID 74 (R): 1.583 ----- ----- ----- ----- 0.432 RESID 75 (G): 1.000 ----- ----- ----- ----- -0.224 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 68 Average Difference: 0.033 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 68 Average Difference: -0.086 +/- 0.457 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 122.983 3.247 RESID 2 (L): H 8.420 8.420 8.444 -0.024 RESID 3 (I): N 120.270 120.270 118.112 2.158 RESID 3 (I): H 8.842 8.842 9.025 -0.183 RESID 4 (K): N 118.170 118.170 123.618 -5.448 RESID 4 (K): H 8.450 8.450 8.043 0.407 RESID 5 (V): N 121.360 121.360 123.472 -2.112 RESID 5 (V): H 8.934 8.934 8.662 0.272 RESID 6 (K): N 128.250 128.250 126.680 1.570 RESID 6 (K): H 8.970 8.970 8.554 0.416 RESID 7 (T): N 116.878 116.878 120.088 -3.210 RESID 7 (T): H 8.758 8.758 8.566 0.192 RESID 8 (L): N 121.010 121.010 122.084 -1.074 RESID 8 (L): H 9.014 9.014 8.739 0.275 RESID 9 (T): N 105.948 105.948 111.784 -5.836 RESID 9 (T): H 7.557 7.557 7.789 -0.232 RESID 10 (G): N 109.750 109.750 109.619 0.131 RESID 10 (G): H 7.810 7.810 7.674 0.136 RESID 11 (K): N 121.938 121.938 120.415 1.523 RESID 11 (K): H 8.549 8.549 7.735 0.814 RESID 12 (E): N 124.152 124.152 123.312 0.840 RESID 12 (E): H 8.549 8.549 8.533 0.016 RESID 13 (I): N 124.080 124.080 126.484 -2.404 RESID 13 (I): H 9.045 9.045 8.818 0.227 RESID 14 (E): N 126.180 126.180 125.272 0.908 RESID 14 (E): H 8.614 8.614 8.507 0.107 RESID 16 (D): N 124.030 124.030 120.695 3.335 RESID 16 (D): H 8.130 8.130 8.362 -0.232 RESID 17 (I): N 116.395 116.395 118.267 -1.872 RESID 17 (I): H 9.010 9.010 7.636 1.374 RESID 20 (T): N 98.680 98.680 110.732 -12.052 RESID 20 (T): H 6.600 6.600 7.964 -1.364 RESID 21 (D): N 123.070 123.070 122.177 0.893 RESID 21 (D): H 7.715 7.715 7.501 0.214 RESID 22 (K): N 119.350 119.350 120.843 -1.493 RESID 22 (K): H 8.450 8.450 8.446 0.004 RESID 23 (V): N 125.570 125.570 122.795 2.775 RESID 23 (V): H 9.140 9.140 7.953 1.187 RESID 24 (E): N 117.810 117.810 116.496 1.314 RESID 24 (E): H 8.530 8.530 8.761 -0.231 RESID 25 (R): N 118.710 118.710 119.151 -0.441 RESID 25 (R): H 7.350 7.350 7.561 -0.211 RESID 26 (I): N 120.390 120.390 120.058 0.332 RESID 26 (I): H 7.690 7.690 7.612 0.078 RESID 27 (K): N 116.840 116.840 119.367 -2.527 RESID 27 (K): H 7.660 7.660 8.086 -0.426 RESID 28 (E): N 121.065 121.065 119.557 1.508 RESID 28 (E): H 7.697 7.697 7.807 -0.110 RESID 29 (R): N 120.170 120.170 118.462 1.708 RESID 29 (R): H 7.980 7.980 7.653 0.327 RESID 30 (V): N 121.900 121.900 119.562 2.338 RESID 30 (V): H 8.340 8.340 7.693 0.647 RESID 32 (E): N 119.300 119.300 117.114 2.186 RESID 32 (E): H 7.850 7.850 7.736 0.114 RESID 33 (K): N 115.140 115.140 119.010 -3.870 RESID 33 (K): H 7.260 7.260 7.525 -0.265 RESID 34 (E): N 115.289 115.289 116.253 -0.964 RESID 34 (E): H 8.570 8.570 7.946 0.624 RESID 35 (G): N 108.850 108.850 108.318 0.532 RESID 35 (G): H 8.490 8.490 7.934 0.556 RESID 36 (I): N 120.200 120.200 120.228 -0.028 RESID 36 (I): H 6.220 6.220 7.445 -1.225 RESID 39 (Q): N 114.550 114.550 115.059 -0.509 RESID 39 (Q): H 8.785 8.785 8.690 0.095 RESID 40 (Q): N 116.460 116.460 114.659 1.801 RESID 40 (Q): H 7.837 7.837 7.463 0.374 RESID 41 (Q): N 118.230 118.230 118.691 -0.461 RESID 41 (Q): H 7.570 7.570 7.720 -0.150 RESID 42 (R): N 122.460 122.460 122.294 0.166 RESID 42 (R): H 8.632 8.632 8.487 0.145 RESID 43 (L): N 123.300 123.300 124.940 -1.640 RESID 43 (L): H 8.410 8.410 8.541 -0.131 RESID 44 (I): N 123.440 123.440 124.781 -1.341 RESID 44 (I): H 9.135 9.135 8.579 0.556 RESID 45 (Y): N 125.069 125.069 124.035 1.034 RESID 45 (Y): H 8.660 8.660 7.986 0.674 RESID 46 (S): N 126.030 126.030 120.831 5.199 RESID 46 (S): H 9.010 9.010 9.057 -0.047 RESID 47 (G): N 103.450 103.450 107.431 -3.981 RESID 47 (G): H 8.296 8.296 8.093 0.203 RESID 48 (K): N 120.380 120.380 120.163 0.217 RESID 48 (K): H 7.650 7.650 7.891 -0.241 RESID 49 (Q): N 123.650 123.650 120.272 3.378 RESID 49 (Q): H 8.701 8.701 8.398 0.303 RESID 50 (M): N 125.360 125.360 120.629 4.731 RESID 50 (M): H 8.490 8.490 7.862 0.628 RESID 51 (N): N 122.460 122.460 119.714 2.746 RESID 51 (N): H 8.578 8.578 8.347 0.231 RESID 52 (D): N 123.380 123.380 121.121 2.259 RESID 52 (D): H 8.440 8.440 8.976 -0.536 RESID 53 (E): N 114.144 114.144 116.634 -2.490 RESID 53 (E): H 8.710 8.710 8.272 0.438 RESID 54 (K): N 120.510 120.510 118.410 2.100 RESID 54 (K): H 7.447 7.447 7.694 -0.247 RESID 55 (T): N 108.508 108.508 108.961 -0.453 RESID 55 (T): H 9.089 9.089 8.301 0.788 RESID 56 (A): N 121.170 121.170 124.098 -2.928 RESID 56 (A): H 8.360 8.360 8.432 -0.072 RESID 57 (A): N 119.900 119.900 119.773 0.127 RESID 57 (A): H 8.410 8.410 7.966 0.444 RESID 58 (D): N 120.540 120.540 118.492 2.048 RESID 58 (D): H 7.840 7.840 7.919 -0.079 RESID 59 (Y): N 116.090 116.090 116.785 -0.695 RESID 59 (Y): H 7.270 7.270 7.524 -0.254 RESID 60 (K): N 115.229 115.229 115.513 -0.284 RESID 60 (K): H 7.900 7.900 7.813 0.087 RESID 61 (I): N 118.436 118.436 119.507 -1.071 RESID 61 (I): H 7.020 7.020 7.448 -0.428 RESID 62 (L): N 125.618 125.618 126.994 -1.376 RESID 62 (L): H 7.488 7.488 7.737 -0.249 RESID 63 (G): N 107.220 107.220 108.093 -0.873 RESID 63 (G): H 8.595 8.595 8.586 0.009 RESID 64 (G): N 113.650 113.650 114.104 -0.454 RESID 64 (G): H 9.207 9.207 8.489 0.718 RESID 65 (S): N 117.870 117.870 117.657 0.213 RESID 65 (S): H 8.072 8.072 8.076 -0.004 RESID 66 (V): N 122.740 122.740 121.102 1.638 RESID 66 (V): H 8.460 8.460 8.477 -0.017 RESID 67 (L): N 127.976 127.976 125.789 2.187 RESID 67 (L): H 9.140 9.140 8.565 0.575 RESID 68 (H): N 119.550 119.550 120.685 -1.135 RESID 68 (H): H 9.040 9.040 9.009 0.031 RESID 69 (L): N 123.036 123.036 128.235 -5.199 RESID 69 (L): H 8.104 8.104 7.998 0.106 RESID 70 (V): N 125.480 125.480 122.788 2.692 RESID 70 (V): H 8.990 8.990 8.496 0.494 RESID 71 (L): N 121.910 121.910 126.956 -5.046 RESID 71 (L): H 8.128 8.128 8.263 -0.135 RESID 72 (A): N 126.590 126.590 125.395 1.195 RESID 72 (A): H 8.480 8.480 8.467 0.013 RESID 73 (L): N 121.123 121.123 121.133 -0.010 RESID 73 (L): H 8.196 8.196 8.352 -0.156 RESID 74 (R): N 122.820 122.820 121.544 1.276 RESID 74 (R): H 8.370 8.370 7.949 0.421 RESID 75 (G): N 111.100 111.100 109.933 1.167 RESID 75 (G): H 8.380 8.380 8.318 0.062 N HA C CA CB H RESID 3 (I): 2.158 ----- ----- ----- ----- -0.183 RESID 4 (K): -5.448 ----- ----- ----- ----- 0.407 RESID 5 (V): -2.112 ----- ----- ----- ----- 0.272 RESID 6 (K): 1.570 ----- ----- ----- ----- 0.416 RESID 7 (T): -3.210 ----- ----- ----- ----- 0.192 RESID 8 (L): -1.074 ----- ----- ----- ----- 0.275 RESID 9 (T): -5.836 ----- ----- ----- ----- -0.232 RESID 10 (G): 0.131 ----- ----- ----- ----- 0.136 RESID 11 (K): 1.523 ----- ----- ----- ----- 0.814 RESID 12 (E): 0.840 ----- ----- ----- ----- 0.016 RESID 13 (I): -2.404 ----- ----- ----- ----- 0.227 RESID 14 (E): 0.908 ----- ----- ----- ----- 0.107 RESID 16 (D): 3.335 ----- ----- ----- ----- -0.232 RESID 17 (I): -1.872 ----- ----- ----- ----- 1.374 RESID 20 (T): -12.052 ----- ----- ----- ----- -1.364 RESID 21 (D): 0.893 ----- ----- ----- ----- 0.214 RESID 22 (K): -1.493 ----- ----- ----- ----- 0.004 RESID 23 (V): 2.775 ----- ----- ----- ----- 1.187 RESID 24 (E): 1.314 ----- ----- ----- ----- -0.231 RESID 25 (R): -0.441 ----- ----- ----- ----- -0.211 RESID 26 (I): 0.332 ----- ----- ----- ----- 0.078 RESID 27 (K): -2.527 ----- ----- ----- ----- -0.426 RESID 28 (E): 1.508 ----- ----- ----- ----- -0.110 RESID 29 (R): 1.708 ----- ----- ----- ----- 0.327 RESID 30 (V): 2.338 ----- ----- ----- ----- 0.647 RESID 32 (E): 2.186 ----- ----- ----- ----- 0.114 RESID 33 (K): -3.870 ----- ----- ----- ----- -0.265 RESID 34 (E): -0.964 ----- ----- ----- ----- 0.624 RESID 35 (G): 0.532 ----- ----- ----- ----- 0.556 RESID 36 (I): -0.028 ----- ----- ----- ----- -1.225 RESID 39 (Q): -0.509 ----- ----- ----- ----- 0.095 RESID 40 (Q): 1.801 ----- ----- ----- ----- 0.374 RESID 41 (Q): -0.461 ----- ----- ----- ----- -0.150 RESID 42 (R): 0.166 ----- ----- ----- ----- 0.145 RESID 43 (L): -1.640 ----- ----- ----- ----- -0.131 RESID 44 (I): -1.341 ----- ----- ----- ----- 0.556 RESID 45 (Y): 1.034 ----- ----- ----- ----- 0.674 RESID 46 (S): 5.199 ----- ----- ----- ----- -0.047 RESID 47 (G): -3.981 ----- ----- ----- ----- 0.203 RESID 48 (K): 0.217 ----- ----- ----- ----- -0.241 RESID 49 (Q): 3.378 ----- ----- ----- ----- 0.303 RESID 50 (M): 4.731 ----- ----- ----- ----- 0.628 RESID 51 (N): 2.746 ----- ----- ----- ----- 0.231 RESID 52 (D): 2.259 ----- ----- ----- ----- -0.536 RESID 53 (E): -2.490 ----- ----- ----- ----- 0.438 RESID 54 (K): 2.100 ----- ----- ----- ----- -0.247 RESID 55 (T): -0.453 ----- ----- ----- ----- 0.788 RESID 56 (A): -2.928 ----- ----- ----- ----- -0.072 RESID 57 (A): 0.127 ----- ----- ----- ----- 0.444 RESID 58 (D): 2.048 ----- ----- ----- ----- -0.079 RESID 59 (Y): -0.695 ----- ----- ----- ----- -0.254 RESID 60 (K): -0.284 ----- ----- ----- ----- 0.087 RESID 61 (I): -1.071 ----- ----- ----- ----- -0.428 RESID 62 (L): -1.376 ----- ----- ----- ----- -0.249 RESID 63 (G): -0.873 ----- ----- ----- ----- 0.009 RESID 64 (G): -0.454 ----- ----- ----- ----- 0.718 RESID 65 (S): 0.213 ----- ----- ----- ----- -0.004 RESID 66 (V): 1.638 ----- ----- ----- ----- -0.017 RESID 67 (L): 2.187 ----- ----- ----- ----- 0.575 RESID 68 (H): -1.135 ----- ----- ----- ----- 0.031 RESID 69 (L): -5.199 ----- ----- ----- ----- 0.106 RESID 70 (V): 2.692 ----- ----- ----- ----- 0.494 RESID 71 (L): -5.046 ----- ----- ----- ----- -0.135 RESID 72 (A): 1.195 ----- ----- ----- ----- 0.013 RESID 73 (L): -0.010 ----- ----- ----- ----- -0.156 RESID 74 (R): 1.276 ----- ----- ----- ----- 0.421 RESID 75 (G): 1.167 ----- ----- ----- ----- 0.062 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 68 Average Difference: 0.144 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 68 Average Difference: -0.120 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 126.230 126.230 118.399 7.831 RESID 2 (L): H 8.420 8.420 8.294 0.126 RESID 3 (I): N 120.270 120.270 113.630 6.640 RESID 3 (I): H 8.842 8.842 9.062 -0.220 RESID 4 (K): N 118.170 118.170 122.758 -4.588 RESID 4 (K): H 8.450 8.450 8.014 0.436 RESID 5 (V): N 121.360 121.360 123.579 -2.219 RESID 5 (V): H 8.934 8.934 8.745 0.189 RESID 6 (K): N 128.250 128.250 125.639 2.611 RESID 6 (K): H 8.970 8.970 8.760 0.210 RESID 7 (T): N 116.878 116.878 119.013 -2.135 RESID 7 (T): H 8.758 8.758 8.249 0.509 RESID 8 (L): N 121.010 121.010 122.635 -1.625 RESID 8 (L): H 9.014 9.014 8.896 0.118 RESID 9 (T): N 105.948 105.948 111.629 -5.681 RESID 9 (T): H 7.557 7.557 7.886 -0.329 RESID 10 (G): N 109.750 109.750 110.738 -0.988 RESID 10 (G): H 7.810 7.810 7.642 0.168 RESID 11 (K): N 121.938 121.938 120.720 1.218 RESID 11 (K): H 8.549 8.549 7.798 0.751 RESID 12 (E): N 124.152 124.152 123.131 1.021 RESID 12 (E): H 8.549 8.549 8.488 0.061 RESID 13 (I): N 124.080 124.080 126.240 -2.160 RESID 13 (I): H 9.045 9.045 8.712 0.333 RESID 14 (E): N 126.180 126.180 125.988 0.192 RESID 14 (E): H 8.614 8.614 8.499 0.115 RESID 16 (D): N 124.030 124.030 123.437 0.593 RESID 16 (D): H 8.130 8.130 8.555 -0.425 RESID 17 (I): N 116.395 116.395 118.767 -2.372 RESID 17 (I): H 9.010 9.010 8.078 0.932 RESID 20 (T): N 98.680 98.680 111.200 -12.520 RESID 20 (T): H 6.600 6.600 7.961 -1.361 RESID 21 (D): N 123.070 123.070 122.076 0.994 RESID 21 (D): H 7.715 7.715 7.572 0.143 RESID 22 (K): N 119.350 119.350 119.989 -0.639 RESID 22 (K): H 8.450 8.450 8.195 0.255 RESID 23 (V): N 125.570 125.570 122.301 3.269 RESID 23 (V): H 9.140 9.140 8.109 1.031 RESID 24 (E): N 117.810 117.810 117.124 0.686 RESID 24 (E): H 8.530 8.530 8.555 -0.025 RESID 25 (R): N 118.710 118.710 118.931 -0.221 RESID 25 (R): H 7.350 7.350 7.679 -0.329 RESID 26 (I): N 120.390 120.390 119.573 0.817 RESID 26 (I): H 7.690 7.690 7.345 0.345 RESID 27 (K): N 116.840 116.840 119.592 -2.752 RESID 27 (K): H 7.660 7.660 8.191 -0.531 RESID 28 (E): N 121.065 121.065 119.318 1.747 RESID 28 (E): H 7.697 7.697 7.800 -0.103 RESID 29 (R): N 120.170 120.170 118.573 1.597 RESID 29 (R): H 7.980 7.980 7.666 0.314 RESID 30 (V): N 121.900 121.900 119.685 2.215 RESID 30 (V): H 8.340 8.340 7.750 0.590 RESID 32 (E): N 119.300 119.300 116.863 2.437 RESID 32 (E): H 7.850 7.850 7.811 0.039 RESID 33 (K): N 115.140 115.140 118.873 -3.733 RESID 33 (K): H 7.260 7.260 7.533 -0.273 RESID 34 (E): N 115.289 115.289 116.246 -0.957 RESID 34 (E): H 8.570 8.570 8.049 0.521 RESID 35 (G): N 108.850 108.850 108.048 0.802 RESID 35 (G): H 8.490 8.490 7.917 0.573 RESID 36 (I): N 120.200 120.200 120.740 -0.540 RESID 36 (I): H 6.220 6.220 7.310 -1.090 RESID 39 (Q): N 114.550 114.550 113.820 0.730 RESID 39 (Q): H 8.785 8.785 8.783 0.002 RESID 40 (Q): N 116.460 116.460 115.365 1.095 RESID 40 (Q): H 7.837 7.837 7.412 0.425 RESID 41 (Q): N 118.230 118.230 117.624 0.606 RESID 41 (Q): H 7.570 7.570 7.745 -0.175 RESID 42 (R): N 122.460 122.460 122.930 -0.470 RESID 42 (R): H 8.632 8.632 8.565 0.067 RESID 43 (L): N 123.300 123.300 125.764 -2.464 RESID 43 (L): H 8.410 8.410 8.651 -0.241 RESID 44 (I): N 123.440 123.440 125.878 -2.438 RESID 44 (I): H 9.135 9.135 8.765 0.370 RESID 45 (Y): N 125.069 125.069 126.631 -1.562 RESID 45 (Y): H 8.660 8.660 8.538 0.122 RESID 46 (S): N 126.030 126.030 121.181 4.849 RESID 46 (S): H 9.010 9.010 8.869 0.141 RESID 47 (G): N 103.450 103.450 104.975 -1.525 RESID 47 (G): H 8.296 8.296 8.062 0.234 RESID 48 (K): N 120.380 120.380 121.572 -1.192 RESID 48 (K): H 7.650 7.650 7.746 -0.096 RESID 49 (Q): N 123.650 123.650 120.178 3.472 RESID 49 (Q): H 8.701 8.701 8.527 0.174 RESID 50 (M): N 125.360 125.360 123.185 2.175 RESID 50 (M): H 8.490 8.490 8.025 0.465 RESID 51 (N): N 122.460 122.460 122.987 -0.527 RESID 51 (N): H 8.578 8.578 8.563 0.015 RESID 52 (D): N 123.380 123.380 122.082 1.298 RESID 52 (D): H 8.440 8.440 8.896 -0.456 RESID 53 (E): N 114.144 114.144 116.599 -2.455 RESID 53 (E): H 8.710 8.710 8.661 0.049 RESID 54 (K): N 120.510 120.510 119.558 0.952 RESID 54 (K): H 7.447 7.447 7.766 -0.319 RESID 55 (T): N 108.508 108.508 110.627 -2.119 RESID 55 (T): H 9.089 9.089 8.333 0.756 RESID 56 (A): N 121.170 121.170 123.872 -2.702 RESID 56 (A): H 8.360 8.360 8.259 0.101 RESID 57 (A): N 119.900 119.900 120.242 -0.342 RESID 57 (A): H 8.410 8.410 7.916 0.494 RESID 58 (D): N 120.540 120.540 117.966 2.574 RESID 58 (D): H 7.840 7.840 7.931 -0.091 RESID 59 (Y): N 116.090 116.090 116.901 -0.811 RESID 59 (Y): H 7.270 7.270 7.527 -0.257 RESID 60 (K): N 115.229 115.229 115.179 0.050 RESID 60 (K): H 7.900 7.900 7.874 0.026 RESID 61 (I): N 118.436 118.436 119.736 -1.300 RESID 61 (I): H 7.020 7.020 7.408 -0.388 RESID 62 (L): N 125.618 125.618 126.778 -1.160 RESID 62 (L): H 7.488 7.488 7.768 -0.280 RESID 63 (G): N 107.220 107.220 107.892 -0.672 RESID 63 (G): H 8.595 8.595 8.376 0.219 RESID 64 (G): N 113.650 113.650 114.007 -0.357 RESID 64 (G): H 9.207 9.207 8.460 0.747 RESID 65 (S): N 117.870 117.870 117.568 0.302 RESID 65 (S): H 8.072 8.072 8.159 -0.087 RESID 66 (V): N 122.740 122.740 124.483 -1.743 RESID 66 (V): H 8.460 8.460 8.503 -0.043 RESID 67 (L): N 127.976 127.976 128.998 -1.022 RESID 67 (L): H 9.140 9.140 8.993 0.147 RESID 68 (H): N 119.550 119.550 118.588 0.962 RESID 68 (H): H 9.040 9.040 8.620 0.420 RESID 69 (L): N 123.036 123.036 125.306 -2.270 RESID 69 (L): H 8.104 8.104 8.309 -0.205 RESID 70 (V): N 125.480 125.480 127.528 -2.048 RESID 70 (V): H 8.990 8.990 8.439 0.551 RESID 71 (L): N 121.910 121.910 125.030 -3.120 RESID 71 (L): H 8.128 8.128 7.804 0.324 RESID 72 (A): N 126.590 126.590 123.603 2.987 RESID 72 (A): H 8.480 8.480 8.387 0.093 RESID 73 (L): N 121.123 121.123 119.004 2.119 RESID 73 (L): H 8.196 8.196 8.064 0.132 RESID 74 (R): N 122.820 122.820 121.320 1.500 RESID 74 (R): H 8.370 8.370 7.924 0.446 RESID 75 (G): N 111.100 111.100 109.630 1.470 RESID 75 (G): H 8.380 8.380 8.618 -0.238 N HA C CA CB H RESID 3 (I): 6.640 ----- ----- ----- ----- -0.220 RESID 4 (K): -4.588 ----- ----- ----- ----- 0.436 RESID 5 (V): -2.219 ----- ----- ----- ----- 0.189 RESID 6 (K): 2.611 ----- ----- ----- ----- 0.210 RESID 7 (T): -2.135 ----- ----- ----- ----- 0.509 RESID 8 (L): -1.625 ----- ----- ----- ----- 0.118 RESID 9 (T): -5.681 ----- ----- ----- ----- -0.329 RESID 10 (G): -0.988 ----- ----- ----- ----- 0.168 RESID 11 (K): 1.218 ----- ----- ----- ----- 0.751 RESID 12 (E): 1.021 ----- ----- ----- ----- 0.061 RESID 13 (I): -2.160 ----- ----- ----- ----- 0.333 RESID 14 (E): 0.192 ----- ----- ----- ----- 0.115 RESID 16 (D): 0.593 ----- ----- ----- ----- -0.425 RESID 17 (I): -2.372 ----- ----- ----- ----- 0.932 RESID 20 (T): -12.520 ----- ----- ----- ----- -1.361 RESID 21 (D): 0.994 ----- ----- ----- ----- 0.143 RESID 22 (K): -0.639 ----- ----- ----- ----- 0.255 RESID 23 (V): 3.269 ----- ----- ----- ----- 1.031 RESID 24 (E): 0.686 ----- ----- ----- ----- -0.025 RESID 25 (R): -0.221 ----- ----- ----- ----- -0.329 RESID 26 (I): 0.817 ----- ----- ----- ----- 0.345 RESID 27 (K): -2.752 ----- ----- ----- ----- -0.531 RESID 28 (E): 1.747 ----- ----- ----- ----- -0.103 RESID 29 (R): 1.597 ----- ----- ----- ----- 0.314 RESID 30 (V): 2.215 ----- ----- ----- ----- 0.590 RESID 32 (E): 2.437 ----- ----- ----- ----- 0.039 RESID 33 (K): -3.733 ----- ----- ----- ----- -0.273 RESID 34 (E): -0.957 ----- ----- ----- ----- 0.521 RESID 35 (G): 0.802 ----- ----- ----- ----- 0.573 RESID 36 (I): -0.540 ----- ----- ----- ----- -1.090 RESID 39 (Q): 0.730 ----- ----- ----- ----- 0.002 RESID 40 (Q): 1.095 ----- ----- ----- ----- 0.425 RESID 41 (Q): 0.606 ----- ----- ----- ----- -0.175 RESID 42 (R): -0.470 ----- ----- ----- ----- 0.067 RESID 43 (L): -2.464 ----- ----- ----- ----- -0.241 RESID 44 (I): -2.438 ----- ----- ----- ----- 0.370 RESID 45 (Y): -1.562 ----- ----- ----- ----- 0.122 RESID 46 (S): 4.849 ----- ----- ----- ----- 0.141 RESID 47 (G): -1.525 ----- ----- ----- ----- 0.234 RESID 48 (K): -1.192 ----- ----- ----- ----- -0.096 RESID 49 (Q): 3.472 ----- ----- ----- ----- 0.174 RESID 50 (M): 2.175 ----- ----- ----- ----- 0.465 RESID 51 (N): -0.527 ----- ----- ----- ----- 0.015 RESID 52 (D): 1.298 ----- ----- ----- ----- -0.456 RESID 53 (E): -2.455 ----- ----- ----- ----- 0.049 RESID 54 (K): 0.952 ----- ----- ----- ----- -0.319 RESID 55 (T): -2.119 ----- ----- ----- ----- 0.756 RESID 56 (A): -2.702 ----- ----- ----- ----- 0.101 RESID 57 (A): -0.342 ----- ----- ----- ----- 0.494 RESID 58 (D): 2.574 ----- ----- ----- ----- -0.091 RESID 59 (Y): -0.811 ----- ----- ----- ----- -0.257 RESID 60 (K): 0.050 ----- ----- ----- ----- 0.026 RESID 61 (I): -1.300 ----- ----- ----- ----- -0.388 RESID 62 (L): -1.160 ----- ----- ----- ----- -0.280 RESID 63 (G): -0.672 ----- ----- ----- ----- 0.219 RESID 64 (G): -0.357 ----- ----- ----- ----- 0.747 RESID 65 (S): 0.302 ----- ----- ----- ----- -0.087 RESID 66 (V): -1.743 ----- ----- ----- ----- -0.043 RESID 67 (L): -1.022 ----- ----- ----- ----- 0.147 RESID 68 (H): 0.962 ----- ----- ----- ----- 0.420 RESID 69 (L): -2.270 ----- ----- ----- ----- -0.205 RESID 70 (V): -2.048 ----- ----- ----- ----- 0.551 RESID 71 (L): -3.120 ----- ----- ----- ----- 0.324 RESID 72 (A): 2.987 ----- ----- ----- ----- 0.093 RESID 73 (L): 2.119 ----- ----- ----- ----- 0.132 RESID 74 (R): 1.500 ----- ----- ----- ----- 0.446 RESID 75 (G): 1.470 ----- ----- ----- ----- -0.238 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 68 Average Difference: 0.200 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 68 Average Difference: -0.099 +/- 0.412 ppm