For BMRB entry 25595: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 110.043 -0.753 RESID 308 (G): CA 45.570 45.570 45.410 0.160 RESID 308 (G): H 8.430 8.430 8.405 0.025 RESID 309 (G): N 108.720 108.720 109.740 -1.020 RESID 309 (G): CA 45.590 45.590 45.535 0.055 RESID 309 (G): H 8.310 8.310 7.453 0.857 RESID 310 (G): N 107.760 107.760 107.433 0.327 RESID 310 (G): CA 45.290 45.290 44.756 0.534 RESID 310 (G): H 7.980 7.980 8.352 -0.372 RESID 311 (M): N 119.520 119.520 115.913 3.607 RESID 311 (M): HA 4.470 4.470 3.896 0.574 RESID 311 (M): CA 55.560 55.560 57.023 -1.463 RESID 311 (M): CB 33.820 33.820 30.260 3.560 RESID 311 (M): H 8.370 8.370 8.270 0.100 RESID 312 (N): N 120.200 120.200 118.252 1.948 RESID 312 (N): HA 4.880 4.880 4.427 0.453 RESID 312 (N): CA 52.900 52.900 55.495 -2.595 RESID 312 (N): CB 39.490 39.490 38.882 0.608 RESID 312 (N): H 8.360 8.360 7.919 0.441 RESID 313 (F): N 121.510 121.510 117.631 3.879 RESID 313 (F): HA 4.620 4.620 4.874 -0.254 RESID 313 (F): CA 58.470 58.470 57.742 0.728 RESID 313 (F): CB 39.650 39.650 40.089 -0.438 RESID 313 (F): H 8.540 8.540 7.564 0.976 RESID 314 (G): N 108.900 108.900 109.324 -0.424 RESID 314 (G): CA 46.440 46.440 46.596 -0.156 RESID 314 (G): H 8.510 8.510 8.483 0.027 RESID 315 (A): N 123.790 123.790 122.831 0.959 RESID 315 (A): HA 4.340 4.340 4.485 -0.145 RESID 315 (A): CA 52.770 52.770 54.005 -1.236 RESID 315 (A): CB 19.320 19.320 19.435 -0.115 RESID 315 (A): H 8.130 8.130 8.162 -0.032 RESID 316 (F): N 116.810 116.810 117.002 -0.192 RESID 316 (F): HA 4.710 4.710 4.660 0.050 RESID 316 (F): CA 57.560 57.560 59.681 -2.121 RESID 316 (F): CB 40.270 40.270 40.069 0.201 RESID 316 (F): H 7.820 7.820 8.193 -0.373 RESID 317 (S): N 116.500 116.500 117.103 -0.603 RESID 317 (S): HA 4.730 4.730 4.479 0.251 RESID 317 (S): CA 57.760 57.760 60.500 -2.740 RESID 317 (S): CB 64.700 64.700 61.965 2.735 RESID 317 (S): H 8.130 8.130 9.074 -0.944 RESID 318 (I): N 121.180 121.180 118.164 3.016 RESID 318 (I): HA 4.410 4.410 4.197 0.213 RESID 318 (I): CA 60.370 60.370 62.071 -1.701 RESID 318 (I): CB 39.080 39.080 40.196 -1.116 RESID 318 (I): H 8.290 8.290 7.778 0.512 RESID 319 (N): N 124.880 124.880 117.432 7.448 RESID 319 (N): HA 5.010 5.010 5.050 -0.040 RESID 319 (N): CA 52.060 52.060 51.155 0.905 RESID 319 (N): CB 38.990 38.990 41.700 -2.711 RESID 319 (N): H 8.160 8.160 7.595 0.565 RESID 320 (P): CA 65.960 65.960 63.698 2.262 RESID 320 (P): CB 32.250 32.250 30.581 1.669 RESID 321 (A): N 121.040 121.040 128.996 -7.956 RESID 321 (A): HA 4.340 4.340 3.714 0.626 RESID 321 (A): CA 55.290 55.290 54.859 0.431 RESID 321 (A): CB 18.340 18.340 17.125 1.215 RESID 321 (A): H 8.300 8.300 8.883 -0.583 RESID 322 (M): CA 58.490 58.490 58.894 -0.404 RESID 322 (M): CB 33.030 33.030 32.400 0.630 RESID 323 (M): N 117.800 117.800 117.552 0.248 RESID 323 (M): HA 4.250 4.250 4.268 -0.018 RESID 323 (M): CA 58.660 58.660 57.657 1.003 RESID 323 (M): CB 32.290 32.290 31.770 0.520 RESID 323 (M): H 7.910 7.910 7.792 0.118 RESID 324 (A): N 121.020 121.020 122.571 -1.551 RESID 324 (A): HA 4.230 4.230 4.024 0.206 RESID 324 (A): CA 55.140 55.140 55.172 -0.032 RESID 324 (A): CB 18.180 18.180 17.985 0.195 RESID 324 (A): H 8.180 8.180 7.738 0.442 RESID 325 (A): N 121.020 121.020 121.514 -0.494 RESID 325 (A): HA 4.250 4.250 3.860 0.390 RESID 325 (A): CA 55.120 55.120 55.225 -0.105 RESID 325 (A): CB 18.520 18.520 18.550 -0.030 RESID 325 (A): H 8.150 8.150 8.380 -0.230 RESID 326 (A): N 120.870 120.870 120.287 0.583 RESID 326 (A): HA 4.110 4.110 3.999 0.111 RESID 326 (A): CA 56.140 56.140 54.890 1.250 RESID 326 (A): CB 18.450 18.450 18.214 0.236 RESID 326 (A): H 8.340 8.340 8.152 0.188 RESID 327 (Q): N 116.500 116.500 118.463 -1.963 RESID 327 (Q): HA 3.950 3.950 4.153 -0.203 RESID 327 (Q): CA 60.000 60.000 58.288 1.712 RESID 327 (Q): CB 28.820 28.820 29.076 -0.256 RESID 327 (Q): H 8.380 8.380 7.993 0.387 RESID 328 (A): N 120.800 120.800 121.242 -0.442 RESID 328 (A): HA 4.280 4.280 4.319 -0.039 RESID 328 (A): CA 55.120 55.120 53.892 1.228 RESID 328 (A): CB 18.210 18.210 18.357 -0.147 RESID 328 (A): H 8.020 8.020 8.444 -0.424 RESID 329 (A): N 121.620 121.620 122.919 -1.299 RESID 329 (A): HA 4.300 4.300 4.045 0.255 RESID 329 (A): CA 55.100 55.100 55.110 -0.010 RESID 329 (A): CB 18.530 18.530 18.497 0.033 RESID 329 (A): H 7.920 7.920 8.140 -0.220 RESID 330 (L): N 118.680 118.680 116.962 1.718 RESID 330 (L): HA 4.260 4.260 4.288 -0.028 RESID 330 (L): CA 57.800 57.800 56.727 1.073 RESID 330 (L): CB 42.060 42.060 42.113 -0.053 RESID 330 (L): H 8.240 8.240 7.666 0.574 RESID 331 (Q): N 117.200 117.200 120.789 -3.589 RESID 331 (Q): HA 4.170 4.170 4.245 -0.075 RESID 331 (Q): CA 58.820 58.820 58.904 -0.084 RESID 331 (Q): CB 28.840 28.840 28.458 0.382 RESID 331 (Q): H 8.160 8.160 7.967 0.193 RESID 332 (S): N 113.990 113.990 116.100 -2.110 RESID 332 (S): HA 4.520 4.520 4.079 0.441 RESID 332 (S): CA 60.650 60.650 62.289 -1.639 RESID 332 (S): CB 63.810 63.810 62.526 1.284 RESID 332 (S): H 8.120 8.120 8.632 -0.512 RESID 333 (S): N 116.990 116.990 117.486 -0.496 RESID 333 (S): HA 4.460 4.460 4.056 0.404 RESID 333 (S): CA 61.100 61.100 60.852 0.248 RESID 333 (S): CB 63.840 63.840 62.536 1.304 RESID 333 (S): H 8.130 8.130 7.546 0.584 RESID 334 (W): N 122.550 122.550 120.350 2.200 RESID 334 (W): HA 4.580 4.580 4.533 0.047 RESID 334 (W): CA 59.450 59.450 58.012 1.438 RESID 334 (W): CB 29.900 29.900 29.542 0.358 RESID 334 (W): H 8.160 8.160 7.002 1.158 RESID 335 (G): N 126.520 126.520 108.317 18.203 RESID 335 (G): CA 46.790 46.790 47.222 -0.432 RESID 335 (G): H 8.400 8.400 8.795 -0.395 RESID 336 (M): N 119.780 119.780 120.913 -1.133 RESID 336 (M): HA 4.410 4.410 4.086 0.324 RESID 336 (M): CA 57.380 57.380 59.452 -2.072 RESID 336 (M): CB 32.960 32.960 32.368 0.592 RESID 336 (M): H 8.080 8.080 7.965 0.115 RESID 337 (M): N 117.510 117.510 116.551 0.959 RESID 337 (M): HA 4.300 4.300 4.383 -0.083 RESID 337 (M): CA 57.660 57.660 58.812 -1.152 RESID 337 (M): CB 32.520 32.520 31.925 0.595 RESID 337 (M): H 8.120 8.120 7.664 0.456 RESID 338 (G): N 126.460 126.460 108.782 17.678 RESID 338 (G): CA 46.540 46.540 47.140 -0.600 RESID 338 (G): H 8.180 8.180 7.892 0.288 RESID 339 (M): N 119.210 119.210 121.280 -2.070 RESID 339 (M): HA 4.410 4.410 4.147 0.263 RESID 339 (M): CA 57.300 57.300 59.176 -1.876 RESID 339 (M): CB 32.540 32.540 32.649 -0.109 RESID 339 (M): H 7.910 7.910 8.490 -0.580 RESID 340 (L): N 119.450 119.450 118.862 0.588 RESID 340 (L): HA 4.320 4.320 4.043 0.277 RESID 340 (L): CA 56.230 56.230 57.322 -1.092 RESID 340 (L): CB 42.420 42.420 41.669 0.751 RESID 340 (L): H 7.960 7.960 7.538 0.422 RESID 341 (A): N 121.250 121.250 121.761 -0.511 RESID 341 (A): HA 4.370 4.370 3.997 0.373 RESID 341 (A): CA 53.100 53.100 55.205 -2.105 RESID 341 (A): CB 19.460 19.460 18.480 0.980 RESID 341 (A): H 7.980 7.980 8.404 -0.424 RESID 342 (S): N 113.590 113.590 111.991 1.599 RESID 342 (S): HA 4.470 4.470 4.232 0.238 RESID 342 (S): CA 59.150 59.150 61.092 -1.942 RESID 342 (S): CB 64.020 64.020 62.688 1.332 RESID 342 (S): H 8.050 8.050 8.272 -0.222 RESID 343 (Q): N 121.240 121.240 119.633 1.607 RESID 343 (Q): HA 4.400 4.400 4.300 0.100 RESID 343 (Q): CA 56.360 56.360 58.666 -2.306 RESID 343 (Q): CB 29.450 29.450 29.202 0.248 RESID 343 (Q): H 8.280 8.280 7.506 0.774 RESID 344 (Q): N 120.200 120.200 115.217 4.983 RESID 344 (Q): HA 4.400 4.400 4.538 -0.138 RESID 344 (Q): CA 56.370 56.370 56.248 0.122 RESID 344 (Q): CB 29.460 29.460 30.255 -0.795 RESID 344 (Q): H 8.290 8.290 7.743 0.547 RESID 345 (N): N 119.010 119.010 117.966 1.044 RESID 345 (N): HA 4.780 4.780 4.809 -0.029 RESID 345 (N): CA 53.660 53.660 53.890 -0.230 RESID 345 (N): CB 38.970 38.970 40.620 -1.649 RESID 345 (N): H 8.430 8.430 8.401 0.029 RESID 346 (Q): N 120.680 120.680 118.253 2.427 RESID 346 (Q): HA 4.480 4.480 4.462 0.018 RESID 346 (Q): CA 56.110 56.110 55.212 0.898 RESID 346 (Q): CB 29.550 29.550 30.700 -1.150 RESID 346 (Q): H 8.370 8.370 8.029 0.341 RESID 347 (S): N 116.650 116.650 116.257 0.393 RESID 347 (S): HA 4.580 4.580 4.589 -0.009 RESID 347 (S): CA 58.700 58.700 58.663 0.037 RESID 347 (S): CB 64.280 64.280 63.234 1.046 RESID 347 (S): H 8.350 8.350 8.051 0.299 RESID 348 (G): N 110.400 110.400 114.660 -4.260 RESID 348 (G): CA 44.930 44.930 44.146 0.784 RESID 348 (G): H 8.220 8.220 8.544 -0.324 N HA C CA CB H RESID 309 (G): -1.020 ----- ----- 0.055 ----- 0.857 RESID 310 (G): 0.327 ----- ----- 0.534 ----- -0.372 RESID 311 (M): 3.607 0.574 ----- -1.463 3.560 0.100 RESID 312 (N): 1.948 0.453 ----- -2.595 0.608 0.441 RESID 313 (F): 3.879 -0.254 ----- 0.728 -0.438 0.976 RESID 314 (G): -0.424 ----- ----- -0.156 ----- 0.027 RESID 315 (A): 0.959 -0.145 ----- -1.236 -0.115 -0.032 RESID 316 (F): -0.192 0.050 ----- -2.121 0.201 -0.373 RESID 317 (S): -0.603 0.251 ----- -2.740 2.735 -0.944 RESID 318 (I): 3.016 0.213 ----- -1.701 -1.116 0.512 RESID 319 (N): 7.448 -0.040 ----- 0.905 -2.711 0.565 RESID 320 (P): ----- ----- ----- 2.262 1.669 ----- RESID 321 (A): -7.956 0.626 ----- 0.431 1.215 -0.583 RESID 322 (M): ----- ----- ----- -0.404 0.630 ----- RESID 323 (M): 0.248 -0.018 ----- 1.003 0.520 0.118 RESID 324 (A): -1.551 0.206 ----- -0.032 0.195 0.442 RESID 325 (A): -0.494 0.390 ----- -0.105 -0.030 -0.230 RESID 326 (A): 0.583 0.111 ----- 1.250 0.236 0.188 RESID 327 (Q): -1.963 -0.203 ----- 1.712 -0.256 0.387 RESID 328 (A): -0.442 -0.039 ----- 1.228 -0.147 -0.424 RESID 329 (A): -1.299 0.255 ----- -0.010 0.033 -0.220 RESID 330 (L): 1.718 -0.028 ----- 1.073 -0.053 0.574 RESID 331 (Q): -3.589 -0.075 ----- -0.084 0.382 0.193 RESID 332 (S): -2.110 0.441 ----- -1.639 1.284 -0.512 RESID 333 (S): -0.496 0.404 ----- 0.248 1.304 0.584 RESID 334 (W): 2.200 0.047 ----- 1.438 0.358 1.158 RESID 335 (G): 18.203 ----- ----- -0.432 ----- -0.395 RESID 336 (M): -1.133 0.324 ----- -2.072 0.592 0.115 RESID 337 (M): 0.959 -0.083 ----- -1.152 0.595 0.456 RESID 338 (G): 17.678 ----- ----- -0.600 ----- 0.288 RESID 339 (M): -2.070 0.263 ----- -1.876 -0.109 -0.580 RESID 340 (L): 0.588 0.277 ----- -1.092 0.751 0.422 RESID 341 (A): -0.511 0.373 ----- -2.105 0.980 -0.424 RESID 342 (S): 1.599 0.238 ----- -1.942 1.332 -0.222 RESID 343 (Q): 1.607 0.100 ----- -2.306 0.248 0.774 RESID 344 (Q): 4.983 -0.138 ----- 0.122 -0.795 0.547 RESID 345 (N): 1.044 -0.029 ----- -0.230 -1.649 0.029 RESID 346 (Q): 2.427 0.018 ----- 0.898 -1.150 0.341 RESID 347 (S): 0.393 -0.009 ----- 0.037 1.046 0.299 RESID 348 (G): -4.260 ----- ----- 0.784 ----- -0.324 DATA CS_STAT_INFO N RMS: 4.813 ppm Count: 39 Average Difference: -1.142 +/- 4.736 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 42 Average Difference: -0.157 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 41 Average Difference: 0.323 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 34 Average Difference: -0.350 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 39 Average Difference: -0.123 +/- 0.481 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 111.577 -2.287 RESID 308 (G): CA 45.570 45.570 44.192 1.378 RESID 308 (G): H 8.430 8.430 8.403 0.027 RESID 309 (G): N 108.720 108.720 107.343 1.377 RESID 309 (G): CA 45.590 45.590 44.786 0.804 RESID 309 (G): H 8.310 8.310 8.604 -0.294 RESID 310 (G): N 107.760 107.760 108.361 -0.601 RESID 310 (G): CA 45.290 45.290 46.645 -1.355 RESID 310 (G): H 7.980 7.980 7.920 0.060 RESID 311 (M): N 119.520 119.520 118.495 1.025 RESID 311 (M): HA 4.470 4.470 4.609 -0.139 RESID 311 (M): CA 55.560 55.560 54.300 1.260 RESID 311 (M): CB 33.820 33.820 33.118 0.702 RESID 311 (M): H 8.370 8.370 7.678 0.692 RESID 312 (N): N 120.200 120.200 118.762 1.438 RESID 312 (N): HA 4.880 4.880 4.595 0.285 RESID 312 (N): CA 52.900 52.900 55.283 -2.383 RESID 312 (N): CB 39.490 39.490 38.849 0.641 RESID 312 (N): H 8.360 8.360 8.763 -0.403 RESID 313 (F): N 121.510 121.510 114.544 6.966 RESID 313 (F): HA 4.620 4.620 4.490 0.130 RESID 313 (F): CA 58.470 58.470 58.667 -0.197 RESID 313 (F): CB 39.650 39.650 40.533 -0.883 RESID 313 (F): H 8.540 8.540 7.763 0.777 RESID 314 (G): N 108.900 108.900 108.349 0.551 RESID 314 (G): CA 46.440 46.440 45.914 0.526 RESID 314 (G): H 8.510 8.510 8.090 0.420 RESID 315 (A): N 123.790 123.790 122.792 0.998 RESID 315 (A): HA 4.340 4.340 4.408 -0.068 RESID 315 (A): CA 52.770 52.770 53.978 -1.208 RESID 315 (A): CB 19.320 19.320 19.092 0.228 RESID 315 (A): H 8.130 8.130 8.688 -0.558 RESID 316 (F): N 116.810 116.810 115.936 0.874 RESID 316 (F): HA 4.710 4.710 4.807 -0.097 RESID 316 (F): CA 57.560 57.560 59.217 -1.657 RESID 316 (F): CB 40.270 40.270 39.700 0.570 RESID 316 (F): H 7.820 7.820 8.234 -0.414 RESID 317 (S): N 116.500 116.500 117.152 -0.652 RESID 317 (S): HA 4.730 4.730 4.291 0.439 RESID 317 (S): CA 57.760 57.760 59.709 -1.949 RESID 317 (S): CB 64.700 64.700 62.448 2.252 RESID 317 (S): H 8.130 8.130 8.741 -0.611 RESID 318 (I): N 121.180 121.180 116.380 4.800 RESID 318 (I): HA 4.410 4.410 4.187 0.223 RESID 318 (I): CA 60.370 60.370 61.904 -1.534 RESID 318 (I): CB 39.080 39.080 40.226 -1.146 RESID 318 (I): H 8.290 8.290 7.744 0.546 RESID 319 (N): N 124.880 124.880 116.826 8.054 RESID 319 (N): HA 5.010 5.010 4.959 0.051 RESID 319 (N): CA 52.060 52.060 51.291 0.770 RESID 319 (N): CB 38.990 38.990 40.852 -1.862 RESID 319 (N): H 8.160 8.160 7.753 0.407 RESID 320 (P): CA 65.960 65.960 63.733 2.227 RESID 320 (P): CB 32.250 32.250 30.633 1.617 RESID 321 (A): N 121.040 121.040 128.921 -7.881 RESID 321 (A): HA 4.340 4.340 3.926 0.414 RESID 321 (A): CA 55.290 55.290 54.927 0.363 RESID 321 (A): CB 18.340 18.340 17.191 1.149 RESID 321 (A): H 8.300 8.300 9.043 -0.743 RESID 322 (M): CA 58.490 58.490 58.666 -0.176 RESID 322 (M): CB 33.030 33.030 32.467 0.563 RESID 323 (M): N 117.800 117.800 117.210 0.590 RESID 323 (M): HA 4.250 4.250 4.395 -0.145 RESID 323 (M): CA 58.660 58.660 57.183 1.477 RESID 323 (M): CB 32.290 32.290 31.839 0.451 RESID 323 (M): H 7.910 7.910 7.817 0.093 RESID 324 (A): N 121.020 121.020 122.910 -1.890 RESID 324 (A): HA 4.230 4.230 4.095 0.135 RESID 324 (A): CA 55.140 55.140 55.180 -0.040 RESID 324 (A): CB 18.180 18.180 18.424 -0.244 RESID 324 (A): H 8.180 8.180 7.800 0.380 RESID 325 (A): N 121.020 121.020 121.498 -0.478 RESID 325 (A): HA 4.250 4.250 3.873 0.377 RESID 325 (A): CA 55.120 55.120 55.262 -0.142 RESID 325 (A): CB 18.520 18.520 18.561 -0.041 RESID 325 (A): H 8.150 8.150 8.472 -0.322 RESID 326 (A): N 120.870 120.870 119.965 0.905 RESID 326 (A): HA 4.110 4.110 4.032 0.078 RESID 326 (A): CA 56.140 56.140 54.813 1.327 RESID 326 (A): CB 18.450 18.450 18.239 0.211 RESID 326 (A): H 8.340 8.340 7.787 0.553 RESID 327 (Q): N 116.500 116.500 117.639 -1.139 RESID 327 (Q): HA 3.950 3.950 4.175 -0.225 RESID 327 (Q): CA 60.000 60.000 58.091 1.909 RESID 327 (Q): CB 28.820 28.820 29.118 -0.298 RESID 327 (Q): H 8.380 8.380 7.910 0.470 RESID 328 (A): N 120.800 120.800 121.466 -0.666 RESID 328 (A): HA 4.280 4.280 4.168 0.112 RESID 328 (A): CA 55.120 55.120 54.012 1.108 RESID 328 (A): CB 18.210 18.210 18.282 -0.072 RESID 328 (A): H 8.020 8.020 8.422 -0.402 RESID 329 (A): N 121.620 121.620 122.369 -0.749 RESID 329 (A): HA 4.300 4.300 3.962 0.338 RESID 329 (A): CA 55.100 55.100 54.971 0.129 RESID 329 (A): CB 18.530 18.530 18.463 0.067 RESID 329 (A): H 7.920 7.920 8.077 -0.157 RESID 330 (L): N 118.680 118.680 116.804 1.876 RESID 330 (L): HA 4.260 4.260 3.979 0.281 RESID 330 (L): CA 57.800 57.800 56.441 1.359 RESID 330 (L): CB 42.060 42.060 41.713 0.347 RESID 330 (L): H 8.240 8.240 7.529 0.711 RESID 331 (Q): N 117.200 117.200 119.813 -2.613 RESID 331 (Q): HA 4.170 4.170 3.771 0.399 RESID 331 (Q): CA 58.820 58.820 58.838 -0.018 RESID 331 (Q): CB 28.840 28.840 28.494 0.346 RESID 331 (Q): H 8.160 8.160 7.478 0.682 RESID 332 (S): N 113.990 113.990 115.839 -1.849 RESID 332 (S): HA 4.520 4.520 4.090 0.430 RESID 332 (S): CA 60.650 60.650 62.154 -1.504 RESID 332 (S): CB 63.810 63.810 62.521 1.289 RESID 332 (S): H 8.120 8.120 8.448 -0.328 RESID 333 (S): N 116.990 116.990 117.402 -0.412 RESID 333 (S): HA 4.460 4.460 4.237 0.223 RESID 333 (S): CA 61.100 61.100 60.749 0.350 RESID 333 (S): CB 63.840 63.840 62.804 1.036 RESID 333 (S): H 8.130 8.130 7.481 0.649 RESID 334 (W): N 122.550 122.550 120.855 1.695 RESID 334 (W): HA 4.580 4.580 4.621 -0.041 RESID 334 (W): CA 59.450 59.450 57.378 2.072 RESID 334 (W): CB 29.900 29.900 28.856 1.044 RESID 334 (W): H 8.160 8.160 7.328 0.832 RESID 335 (G): N 126.520 126.520 108.213 18.307 RESID 335 (G): CA 46.790 46.790 47.172 -0.382 RESID 335 (G): H 8.400 8.400 9.028 -0.628 RESID 336 (M): N 119.780 119.780 120.889 -1.109 RESID 336 (M): HA 4.410 4.410 4.146 0.264 RESID 336 (M): CA 57.380 57.380 58.870 -1.490 RESID 336 (M): CB 32.960 32.960 32.113 0.847 RESID 336 (M): H 8.080 8.080 8.188 -0.108 RESID 337 (M): N 117.510 117.510 116.664 0.846 RESID 337 (M): HA 4.300 4.300 4.387 -0.087 RESID 337 (M): CA 57.660 57.660 58.535 -0.875 RESID 337 (M): CB 32.520 32.520 32.700 -0.180 RESID 337 (M): H 8.120 8.120 7.595 0.525 RESID 338 (G): N 126.460 126.460 108.631 17.829 RESID 338 (G): CA 46.540 46.540 47.373 -0.833 RESID 338 (G): H 8.180 8.180 8.804 -0.624 RESID 339 (M): N 119.210 119.210 119.696 -0.486 RESID 339 (M): HA 4.410 4.410 4.208 0.202 RESID 339 (M): CA 57.300 57.300 58.785 -1.486 RESID 339 (M): CB 32.540 32.540 32.596 -0.056 RESID 339 (M): H 7.910 7.910 8.422 -0.512 RESID 340 (L): N 119.450 119.450 117.979 1.471 RESID 340 (L): HA 4.320 4.320 4.156 0.164 RESID 340 (L): CA 56.230 56.230 56.899 -0.669 RESID 340 (L): CB 42.420 42.420 41.819 0.601 RESID 340 (L): H 7.960 7.960 7.345 0.615 RESID 341 (A): N 121.250 121.250 122.090 -0.840 RESID 341 (A): HA 4.370 4.370 3.981 0.389 RESID 341 (A): CA 53.100 53.100 54.904 -1.804 RESID 341 (A): CB 19.460 19.460 18.583 0.877 RESID 341 (A): H 7.980 7.980 8.340 -0.360 RESID 342 (S): N 113.590 113.590 112.272 1.318 RESID 342 (S): HA 4.470 4.470 4.333 0.137 RESID 342 (S): CA 59.150 59.150 59.967 -0.817 RESID 342 (S): CB 64.020 64.020 62.826 1.194 RESID 342 (S): H 8.050 8.050 8.304 -0.254 RESID 343 (Q): N 121.240 121.240 120.341 0.899 RESID 343 (Q): HA 4.400 4.400 4.221 0.179 RESID 343 (Q): CA 56.360 56.360 58.818 -2.458 RESID 343 (Q): CB 29.450 29.450 29.280 0.170 RESID 343 (Q): H 8.280 8.280 7.431 0.849 RESID 344 (Q): N 120.200 120.200 113.758 6.442 RESID 344 (Q): HA 4.400 4.400 4.509 -0.109 RESID 344 (Q): CA 56.370 56.370 55.763 0.607 RESID 344 (Q): CB 29.460 29.460 30.118 -0.658 RESID 344 (Q): H 8.290 8.290 7.802 0.488 RESID 345 (N): N 119.010 119.010 118.374 0.636 RESID 345 (N): HA 4.780 4.780 4.804 -0.024 RESID 345 (N): CA 53.660 53.660 54.252 -0.592 RESID 345 (N): CB 38.970 38.970 40.681 -1.711 RESID 345 (N): H 8.430 8.430 8.451 -0.021 RESID 346 (Q): N 120.680 120.680 118.332 2.348 RESID 346 (Q): HA 4.480 4.480 4.503 -0.022 RESID 346 (Q): CA 56.110 56.110 55.320 0.790 RESID 346 (Q): CB 29.550 29.550 30.303 -0.753 RESID 346 (Q): H 8.370 8.370 8.118 0.252 RESID 347 (S): N 116.650 116.650 116.141 0.509 RESID 347 (S): HA 4.580 4.580 4.716 -0.136 RESID 347 (S): CA 58.700 58.700 57.846 0.854 RESID 347 (S): CB 64.280 64.280 62.624 1.656 RESID 347 (S): H 8.350 8.350 8.142 0.208 RESID 348 (G): N 110.400 110.400 114.805 -4.405 RESID 348 (G): CA 44.930 44.930 44.021 0.909 RESID 348 (G): H 8.220 8.220 8.219 0.001 N HA C CA CB H RESID 309 (G): 1.377 ----- ----- 0.804 ----- -0.294 RESID 310 (G): -0.601 ----- ----- -1.355 ----- 0.060 RESID 311 (M): 1.025 -0.139 ----- 1.260 0.702 0.692 RESID 312 (N): 1.438 0.285 ----- -2.383 0.641 -0.403 RESID 313 (F): 6.966 0.130 ----- -0.197 -0.883 0.777 RESID 314 (G): 0.551 ----- ----- 0.526 ----- 0.420 RESID 315 (A): 0.998 -0.068 ----- -1.208 0.228 -0.558 RESID 316 (F): 0.874 -0.097 ----- -1.657 0.570 -0.414 RESID 317 (S): -0.652 0.439 ----- -1.949 2.252 -0.611 RESID 318 (I): 4.800 0.223 ----- -1.534 -1.146 0.546 RESID 319 (N): 8.054 0.051 ----- 0.770 -1.862 0.407 RESID 320 (P): ----- ----- ----- 2.227 1.617 ----- RESID 321 (A): -7.881 0.414 ----- 0.363 1.149 -0.743 RESID 322 (M): ----- ----- ----- -0.176 0.563 ----- RESID 323 (M): 0.590 -0.145 ----- 1.477 0.451 0.093 RESID 324 (A): -1.890 0.135 ----- -0.040 -0.244 0.380 RESID 325 (A): -0.478 0.377 ----- -0.142 -0.041 -0.322 RESID 326 (A): 0.905 0.078 ----- 1.327 0.211 0.553 RESID 327 (Q): -1.139 -0.225 ----- 1.909 -0.298 0.470 RESID 328 (A): -0.666 0.112 ----- 1.108 -0.072 -0.402 RESID 329 (A): -0.749 0.338 ----- 0.129 0.067 -0.157 RESID 330 (L): 1.876 0.281 ----- 1.359 0.347 0.711 RESID 331 (Q): -2.613 0.399 ----- -0.018 0.346 0.682 RESID 332 (S): -1.849 0.430 ----- -1.504 1.289 -0.328 RESID 333 (S): -0.412 0.223 ----- 0.350 1.036 0.649 RESID 334 (W): 1.695 -0.041 ----- 2.072 1.044 0.832 RESID 335 (G): 18.307 ----- ----- -0.382 ----- -0.628 RESID 336 (M): -1.109 0.264 ----- -1.490 0.847 -0.108 RESID 337 (M): 0.846 -0.087 ----- -0.875 -0.180 0.525 RESID 338 (G): 17.829 ----- ----- -0.833 ----- -0.624 RESID 339 (M): -0.486 0.202 ----- -1.486 -0.056 -0.512 RESID 340 (L): 1.471 0.164 ----- -0.669 0.601 0.615 RESID 341 (A): -0.840 0.389 ----- -1.804 0.877 -0.360 RESID 342 (S): 1.318 0.137 ----- -0.817 1.194 -0.254 RESID 343 (Q): 0.899 0.179 ----- -2.458 0.170 0.849 RESID 344 (Q): 6.442 -0.109 ----- 0.607 -0.658 0.488 RESID 345 (N): 0.636 -0.024 ----- -0.592 -1.711 -0.021 RESID 346 (Q): 2.348 -0.022 ----- 0.790 -0.753 0.252 RESID 347 (S): 0.509 -0.136 ----- 0.854 1.656 0.208 RESID 348 (G): -4.405 ----- ----- 0.909 ----- 0.001 DATA CS_STAT_INFO N RMS: 4.970 ppm Count: 39 Average Difference: -1.377 +/- 4.838 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 42 Average Difference: -0.158 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 41 Average Difference: 0.082 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 34 Average Difference: -0.293 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 39 Average Difference: -0.090 +/- 0.492 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 109.599 -0.309 RESID 308 (G): CA 45.570 45.570 45.632 -0.062 RESID 308 (G): H 8.430 8.430 8.259 0.171 RESID 309 (G): N 108.720 108.720 109.757 -1.037 RESID 309 (G): CA 45.590 45.590 44.383 1.207 RESID 309 (G): H 8.310 8.310 7.755 0.555 RESID 310 (G): N 107.760 107.760 107.772 -0.012 RESID 310 (G): CA 45.290 45.290 45.491 -0.201 RESID 310 (G): H 7.980 7.980 8.743 -0.763 RESID 311 (M): N 119.520 119.520 114.570 4.950 RESID 311 (M): HA 4.470 4.470 4.009 0.461 RESID 311 (M): CA 55.560 55.560 56.773 -1.213 RESID 311 (M): CB 33.820 33.820 30.061 3.759 RESID 311 (M): H 8.370 8.370 8.111 0.259 RESID 312 (N): N 120.200 120.200 118.387 1.813 RESID 312 (N): HA 4.880 4.880 4.603 0.277 RESID 312 (N): CA 52.900 52.900 55.119 -2.219 RESID 312 (N): CB 39.490 39.490 38.872 0.618 RESID 312 (N): H 8.360 8.360 8.212 0.148 RESID 313 (F): N 121.510 121.510 119.104 2.406 RESID 313 (F): HA 4.620 4.620 4.645 -0.025 RESID 313 (F): CA 58.470 58.470 58.976 -0.506 RESID 313 (F): CB 39.650 39.650 39.819 -0.168 RESID 313 (F): H 8.540 8.540 8.519 0.021 RESID 314 (G): N 108.900 108.900 108.074 0.826 RESID 314 (G): CA 46.440 46.440 46.500 -0.060 RESID 314 (G): H 8.510 8.510 8.697 -0.187 RESID 315 (A): N 123.790 123.790 122.419 1.371 RESID 315 (A): HA 4.340 4.340 4.446 -0.106 RESID 315 (A): CA 52.770 52.770 53.936 -1.166 RESID 315 (A): CB 19.320 19.320 19.309 0.011 RESID 315 (A): H 8.130 8.130 8.225 -0.095 RESID 316 (F): N 116.810 116.810 115.751 1.059 RESID 316 (F): HA 4.710 4.710 4.806 -0.096 RESID 316 (F): CA 57.560 57.560 59.065 -1.505 RESID 316 (F): CB 40.270 40.270 40.328 -0.058 RESID 316 (F): H 7.820 7.820 8.157 -0.337 RESID 317 (S): N 116.500 116.500 117.101 -0.601 RESID 317 (S): HA 4.730 4.730 4.586 0.144 RESID 317 (S): CA 57.760 57.760 58.781 -1.021 RESID 317 (S): CB 64.700 64.700 61.742 2.958 RESID 317 (S): H 8.130 8.130 8.835 -0.705 RESID 318 (I): N 121.180 121.180 117.453 3.727 RESID 318 (I): HA 4.410 4.410 4.184 0.226 RESID 318 (I): CA 60.370 60.370 61.900 -1.530 RESID 318 (I): CB 39.080 39.080 40.024 -0.944 RESID 318 (I): H 8.290 8.290 7.906 0.384 RESID 319 (N): N 124.880 124.880 116.883 7.997 RESID 319 (N): HA 5.010 5.010 4.969 0.041 RESID 319 (N): CA 52.060 52.060 51.657 0.403 RESID 319 (N): CB 38.990 38.990 41.502 -2.512 RESID 319 (N): H 8.160 8.160 7.796 0.364 RESID 320 (P): CA 65.960 65.960 63.637 2.323 RESID 320 (P): CB 32.250 32.250 30.606 1.644 RESID 321 (A): N 121.040 121.040 129.169 -8.129 RESID 321 (A): HA 4.340 4.340 3.883 0.457 RESID 321 (A): CA 55.290 55.290 54.967 0.323 RESID 321 (A): CB 18.340 18.340 17.170 1.170 RESID 321 (A): H 8.300 8.300 9.056 -0.756 RESID 322 (M): CA 58.490 58.490 59.170 -0.680 RESID 322 (M): CB 33.030 33.030 32.499 0.531 RESID 323 (M): N 117.800 117.800 117.035 0.765 RESID 323 (M): HA 4.250 4.250 4.318 -0.068 RESID 323 (M): CA 58.660 58.660 57.716 0.944 RESID 323 (M): CB 32.290 32.290 31.831 0.460 RESID 323 (M): H 7.910 7.910 7.796 0.114 RESID 324 (A): N 121.020 121.020 122.094 -1.074 RESID 324 (A): HA 4.230 4.230 4.078 0.152 RESID 324 (A): CA 55.140 55.140 55.106 0.034 RESID 324 (A): CB 18.180 18.180 18.113 0.068 RESID 324 (A): H 8.180 8.180 7.661 0.519 RESID 325 (A): N 121.020 121.020 121.609 -0.589 RESID 325 (A): HA 4.250 4.250 3.854 0.396 RESID 325 (A): CA 55.120 55.120 55.260 -0.140 RESID 325 (A): CB 18.520 18.520 18.543 -0.023 RESID 325 (A): H 8.150 8.150 8.460 -0.310 RESID 326 (A): N 120.870 120.870 120.177 0.693 RESID 326 (A): HA 4.110 4.110 3.995 0.115 RESID 326 (A): CA 56.140 56.140 54.862 1.278 RESID 326 (A): CB 18.450 18.450 18.308 0.142 RESID 326 (A): H 8.340 8.340 8.076 0.264 RESID 327 (Q): N 116.500 116.500 118.150 -1.650 RESID 327 (Q): HA 3.950 3.950 4.131 -0.181 RESID 327 (Q): CA 60.000 60.000 58.155 1.845 RESID 327 (Q): CB 28.820 28.820 28.753 0.067 RESID 327 (Q): H 8.380 8.380 7.928 0.452 RESID 328 (A): N 120.800 120.800 121.383 -0.583 RESID 328 (A): HA 4.280 4.280 4.258 0.022 RESID 328 (A): CA 55.120 55.120 53.776 1.344 RESID 328 (A): CB 18.210 18.210 18.211 -0.001 RESID 328 (A): H 8.020 8.020 8.323 -0.303 RESID 329 (A): N 121.620 121.620 122.593 -0.973 RESID 329 (A): HA 4.300 4.300 3.973 0.327 RESID 329 (A): CA 55.100 55.100 55.076 0.024 RESID 329 (A): CB 18.530 18.530 18.460 0.070 RESID 329 (A): H 7.920 7.920 8.084 -0.164 RESID 330 (L): N 118.680 118.680 115.721 2.959 RESID 330 (L): HA 4.260 4.260 3.953 0.307 RESID 330 (L): CA 57.800 57.800 56.007 1.793 RESID 330 (L): CB 42.060 42.060 41.678 0.382 RESID 330 (L): H 8.240 8.240 7.620 0.620 RESID 331 (Q): N 117.200 117.200 119.672 -2.472 RESID 331 (Q): HA 4.170 4.170 3.648 0.522 RESID 331 (Q): CA 58.820 58.820 58.240 0.580 RESID 331 (Q): CB 28.840 28.840 28.187 0.653 RESID 331 (Q): H 8.160 8.160 7.443 0.717 RESID 332 (S): N 113.990 113.990 115.811 -1.821 RESID 332 (S): HA 4.520 4.520 4.027 0.493 RESID 332 (S): CA 60.650 60.650 62.268 -1.618 RESID 332 (S): CB 63.810 63.810 62.569 1.240 RESID 332 (S): H 8.120 8.120 8.518 -0.398 RESID 333 (S): N 116.990 116.990 116.769 0.221 RESID 333 (S): HA 4.460 4.460 4.229 0.231 RESID 333 (S): CA 61.100 61.100 60.620 0.480 RESID 333 (S): CB 63.840 63.840 62.873 0.967 RESID 333 (S): H 8.130 8.130 7.528 0.602 RESID 334 (W): N 122.550 122.550 121.102 1.448 RESID 334 (W): HA 4.580 4.580 4.780 -0.200 RESID 334 (W): CA 59.450 59.450 56.526 2.924 RESID 334 (W): CB 29.900 29.900 29.194 0.706 RESID 334 (W): H 8.160 8.160 7.182 0.978 RESID 335 (G): N 126.520 126.520 108.553 17.967 RESID 335 (G): CA 46.790 46.790 47.294 -0.504 RESID 335 (G): H 8.400 8.400 9.002 -0.602 RESID 336 (M): N 119.780 119.780 121.353 -1.573 RESID 336 (M): HA 4.410 4.410 4.039 0.371 RESID 336 (M): CA 57.380 57.380 59.476 -2.096 RESID 336 (M): CB 32.960 32.960 32.344 0.616 RESID 336 (M): H 8.080 8.080 8.003 0.077 RESID 337 (M): N 117.510 117.510 116.837 0.673 RESID 337 (M): HA 4.300 4.300 4.324 -0.024 RESID 337 (M): CA 57.660 57.660 58.783 -1.123 RESID 337 (M): CB 32.520 32.520 32.428 0.092 RESID 337 (M): H 8.120 8.120 7.972 0.148 RESID 338 (G): N 126.460 126.460 108.510 17.950 RESID 338 (G): CA 46.540 46.540 47.322 -0.782 RESID 338 (G): H 8.180 8.180 7.952 0.228 RESID 339 (M): N 119.210 119.210 121.623 -2.413 RESID 339 (M): HA 4.410 4.410 4.066 0.344 RESID 339 (M): CA 57.300 57.300 59.542 -2.242 RESID 339 (M): CB 32.540 32.540 32.597 -0.057 RESID 339 (M): H 7.910 7.910 8.451 -0.541 RESID 340 (L): N 119.450 119.450 118.761 0.689 RESID 340 (L): HA 4.320 4.320 4.008 0.312 RESID 340 (L): CA 56.230 56.230 57.245 -1.016 RESID 340 (L): CB 42.420 42.420 41.503 0.917 RESID 340 (L): H 7.960 7.960 7.504 0.456 RESID 341 (A): N 121.250 121.250 121.977 -0.727 RESID 341 (A): HA 4.370 4.370 3.997 0.373 RESID 341 (A): CA 53.100 53.100 55.064 -1.964 RESID 341 (A): CB 19.460 19.460 18.514 0.946 RESID 341 (A): H 7.980 7.980 8.331 -0.351 RESID 342 (S): N 113.590 113.590 113.598 -0.008 RESID 342 (S): HA 4.470 4.470 4.236 0.234 RESID 342 (S): CA 59.150 59.150 60.582 -1.432 RESID 342 (S): CB 64.020 64.020 62.998 1.022 RESID 342 (S): H 8.050 8.050 8.477 -0.427 RESID 343 (Q): N 121.240 121.240 120.659 0.581 RESID 343 (Q): HA 4.400 4.400 4.077 0.323 RESID 343 (Q): CA 56.360 56.360 58.696 -2.336 RESID 343 (Q): CB 29.450 29.450 29.070 0.380 RESID 343 (Q): H 8.280 8.280 7.909 0.371 RESID 344 (Q): N 120.200 120.200 115.724 4.476 RESID 344 (Q): HA 4.400 4.400 4.374 0.026 RESID 344 (Q): CA 56.370 56.370 56.690 -0.320 RESID 344 (Q): CB 29.460 29.460 29.913 -0.454 RESID 344 (Q): H 8.290 8.290 7.654 0.636 RESID 345 (N): N 119.010 119.010 118.165 0.845 RESID 345 (N): HA 4.780 4.780 4.753 0.027 RESID 345 (N): CA 53.660 53.660 54.562 -0.902 RESID 345 (N): CB 38.970 38.970 40.089 -1.119 RESID 345 (N): H 8.430 8.430 8.428 0.002 RESID 346 (Q): N 120.680 120.680 117.860 2.820 RESID 346 (Q): HA 4.480 4.480 4.529 -0.049 RESID 346 (Q): CA 56.110 56.110 55.069 1.041 RESID 346 (Q): CB 29.550 29.550 29.741 -0.192 RESID 346 (Q): H 8.370 8.370 7.825 0.545 RESID 347 (S): N 116.650 116.650 116.180 0.470 RESID 347 (S): HA 4.580 4.580 4.671 -0.091 RESID 347 (S): CA 58.700 58.700 58.348 0.352 RESID 347 (S): CB 64.280 64.280 63.736 0.544 RESID 347 (S): H 8.350 8.350 7.921 0.429 RESID 348 (G): N 110.400 110.400 112.538 -2.138 RESID 348 (G): CA 44.930 44.930 44.435 0.495 RESID 348 (G): H 8.220 8.220 8.536 -0.316 N HA C CA CB H RESID 309 (G): -1.037 ----- ----- 1.207 ----- 0.555 RESID 310 (G): -0.012 ----- ----- -0.201 ----- -0.763 RESID 311 (M): 4.950 0.461 ----- -1.213 3.759 0.259 RESID 312 (N): 1.813 0.277 ----- -2.219 0.618 0.148 RESID 313 (F): 2.406 -0.025 ----- -0.506 -0.168 0.021 RESID 314 (G): 0.826 ----- ----- -0.060 ----- -0.187 RESID 315 (A): 1.371 -0.106 ----- -1.166 0.011 -0.095 RESID 316 (F): 1.059 -0.096 ----- -1.505 -0.058 -0.337 RESID 317 (S): -0.601 0.144 ----- -1.021 2.958 -0.705 RESID 318 (I): 3.727 0.226 ----- -1.530 -0.944 0.384 RESID 319 (N): 7.997 0.041 ----- 0.403 -2.512 0.364 RESID 320 (P): ----- ----- ----- 2.323 1.644 ----- RESID 321 (A): -8.129 0.457 ----- 0.323 1.170 -0.756 RESID 322 (M): ----- ----- ----- -0.680 0.531 ----- RESID 323 (M): 0.765 -0.068 ----- 0.944 0.460 0.114 RESID 324 (A): -1.074 0.152 ----- 0.034 0.068 0.519 RESID 325 (A): -0.589 0.396 ----- -0.140 -0.023 -0.310 RESID 326 (A): 0.693 0.115 ----- 1.278 0.142 0.264 RESID 327 (Q): -1.650 -0.181 ----- 1.845 0.067 0.452 RESID 328 (A): -0.583 0.022 ----- 1.344 -0.001 -0.303 RESID 329 (A): -0.973 0.327 ----- 0.024 0.070 -0.164 RESID 330 (L): 2.959 0.307 ----- 1.793 0.382 0.620 RESID 331 (Q): -2.472 0.522 ----- 0.580 0.653 0.717 RESID 332 (S): -1.821 0.493 ----- -1.618 1.240 -0.398 RESID 333 (S): 0.221 0.231 ----- 0.480 0.967 0.602 RESID 334 (W): 1.448 -0.200 ----- 2.924 0.706 0.978 RESID 335 (G): 17.967 ----- ----- -0.504 ----- -0.602 RESID 336 (M): -1.573 0.371 ----- -2.096 0.616 0.077 RESID 337 (M): 0.673 -0.024 ----- -1.123 0.092 0.148 RESID 338 (G): 17.950 ----- ----- -0.782 ----- 0.228 RESID 339 (M): -2.413 0.344 ----- -2.242 -0.057 -0.541 RESID 340 (L): 0.689 0.312 ----- -1.016 0.917 0.456 RESID 341 (A): -0.727 0.373 ----- -1.964 0.946 -0.351 RESID 342 (S): -0.008 0.234 ----- -1.432 1.022 -0.427 RESID 343 (Q): 0.581 0.323 ----- -2.336 0.380 0.371 RESID 344 (Q): 4.476 0.026 ----- -0.320 -0.454 0.636 RESID 345 (N): 0.845 0.027 ----- -0.902 -1.119 0.002 RESID 346 (Q): 2.820 -0.049 ----- 1.041 -0.192 0.545 RESID 347 (S): 0.470 -0.091 ----- 0.352 0.544 0.429 RESID 348 (G): -2.138 ----- ----- 0.495 ----- -0.316 DATA CS_STAT_INFO N RMS: 4.799 ppm Count: 39 Average Difference: -1.297 +/- 4.681 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 42 Average Difference: -0.186 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 41 Average Difference: 0.226 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 34 Average Difference: -0.425 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 39 Average Difference: -0.072 +/- 0.454 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 110.873 -1.583 RESID 308 (G): CA 45.570 45.570 44.868 0.702 RESID 308 (G): H 8.430 8.430 8.246 0.184 RESID 309 (G): N 108.720 108.720 109.888 -1.168 RESID 309 (G): CA 45.590 45.590 45.036 0.554 RESID 309 (G): H 8.310 8.310 8.395 -0.085 RESID 310 (G): N 107.760 107.760 107.017 0.743 RESID 310 (G): CA 45.290 45.290 45.029 0.261 RESID 310 (G): H 7.980 7.980 8.522 -0.542 RESID 311 (M): N 119.520 119.520 116.265 3.255 RESID 311 (M): HA 4.470 4.470 3.830 0.640 RESID 311 (M): CA 55.560 55.560 57.799 -2.239 RESID 311 (M): CB 33.820 33.820 30.879 2.941 RESID 311 (M): H 8.370 8.370 8.460 -0.090 RESID 312 (N): N 120.200 120.200 118.642 1.558 RESID 312 (N): HA 4.880 4.880 4.599 0.281 RESID 312 (N): CA 52.900 52.900 55.111 -2.211 RESID 312 (N): CB 39.490 39.490 38.848 0.642 RESID 312 (N): H 8.360 8.360 8.288 0.072 RESID 313 (F): N 121.510 121.510 117.137 4.373 RESID 313 (F): HA 4.620 4.620 4.623 -0.003 RESID 313 (F): CA 58.470 58.470 58.493 -0.023 RESID 313 (F): CB 39.650 39.650 40.422 -0.772 RESID 313 (F): H 8.540 8.540 8.142 0.398 RESID 314 (G): N 108.900 108.900 109.649 -0.749 RESID 314 (G): CA 46.440 46.440 46.532 -0.092 RESID 314 (G): H 8.510 8.510 8.155 0.355 RESID 315 (A): N 123.790 123.790 121.463 2.327 RESID 315 (A): HA 4.340 4.340 4.401 -0.061 RESID 315 (A): CA 52.770 52.770 53.796 -1.026 RESID 315 (A): CB 19.320 19.320 18.779 0.541 RESID 315 (A): H 8.130 8.130 7.356 0.774 RESID 316 (F): N 116.810 116.810 115.824 0.986 RESID 316 (F): HA 4.710 4.710 4.903 -0.193 RESID 316 (F): CA 57.560 57.560 58.753 -1.193 RESID 316 (F): CB 40.270 40.270 39.995 0.275 RESID 316 (F): H 7.820 7.820 8.071 -0.251 RESID 317 (S): N 116.500 116.500 117.538 -1.038 RESID 317 (S): HA 4.730 4.730 4.480 0.250 RESID 317 (S): CA 57.760 57.760 59.873 -2.112 RESID 317 (S): CB 64.700 64.700 62.297 2.403 RESID 317 (S): H 8.130 8.130 9.057 -0.927 RESID 318 (I): N 121.180 121.180 116.384 4.796 RESID 318 (I): HA 4.410 4.410 4.221 0.189 RESID 318 (I): CA 60.370 60.370 62.305 -1.935 RESID 318 (I): CB 39.080 39.080 39.596 -0.516 RESID 318 (I): H 8.290 8.290 7.766 0.524 RESID 319 (N): N 124.880 124.880 117.399 7.481 RESID 319 (N): HA 5.010 5.010 4.992 0.018 RESID 319 (N): CA 52.060 52.060 51.114 0.946 RESID 319 (N): CB 38.990 38.990 41.747 -2.757 RESID 319 (N): H 8.160 8.160 7.802 0.358 RESID 320 (P): CA 65.960 65.960 63.323 2.637 RESID 320 (P): CB 32.250 32.250 30.262 1.988 RESID 321 (A): N 121.040 121.040 129.053 -8.013 RESID 321 (A): HA 4.340 4.340 3.826 0.514 RESID 321 (A): CA 55.290 55.290 54.494 0.796 RESID 321 (A): CB 18.340 18.340 17.311 1.029 RESID 321 (A): H 8.300 8.300 8.824 -0.524 RESID 322 (M): CA 58.490 58.490 59.056 -0.566 RESID 322 (M): CB 33.030 33.030 31.712 1.318 RESID 323 (M): N 117.800 117.800 118.202 -0.402 RESID 323 (M): HA 4.250 4.250 4.224 0.026 RESID 323 (M): CA 58.660 58.660 58.885 -0.225 RESID 323 (M): CB 32.290 32.290 32.334 -0.044 RESID 323 (M): H 7.910 7.910 7.899 0.011 RESID 324 (A): N 121.020 121.020 121.802 -0.782 RESID 324 (A): HA 4.230 4.230 3.940 0.290 RESID 324 (A): CA 55.140 55.140 54.934 0.206 RESID 324 (A): CB 18.180 18.180 17.875 0.305 RESID 324 (A): H 8.180 8.180 7.606 0.574 RESID 325 (A): N 121.020 121.020 121.415 -0.395 RESID 325 (A): HA 4.250 4.250 3.847 0.403 RESID 325 (A): CA 55.120 55.120 55.079 0.041 RESID 325 (A): CB 18.520 18.520 18.564 -0.044 RESID 325 (A): H 8.150 8.150 8.237 -0.087 RESID 326 (A): N 120.870 120.870 120.567 0.303 RESID 326 (A): HA 4.110 4.110 3.985 0.125 RESID 326 (A): CA 56.140 56.140 54.884 1.256 RESID 326 (A): CB 18.450 18.450 18.265 0.185 RESID 326 (A): H 8.340 8.340 8.170 0.170 RESID 327 (Q): N 116.500 116.500 118.256 -1.756 RESID 327 (Q): HA 3.950 3.950 4.113 -0.163 RESID 327 (Q): CA 60.000 60.000 58.274 1.726 RESID 327 (Q): CB 28.820 28.820 28.739 0.081 RESID 327 (Q): H 8.380 8.380 8.088 0.292 RESID 328 (A): N 120.800 120.800 121.221 -0.421 RESID 328 (A): HA 4.280 4.280 4.312 -0.032 RESID 328 (A): CA 55.120 55.120 53.688 1.432 RESID 328 (A): CB 18.210 18.210 18.192 0.018 RESID 328 (A): H 8.020 8.020 8.295 -0.275 RESID 329 (A): N 121.620 121.620 123.044 -1.424 RESID 329 (A): HA 4.300 4.300 4.026 0.274 RESID 329 (A): CA 55.100 55.100 55.314 -0.214 RESID 329 (A): CB 18.530 18.530 18.558 -0.028 RESID 329 (A): H 7.920 7.920 8.187 -0.267 RESID 330 (L): N 118.680 118.680 114.403 4.277 RESID 330 (L): HA 4.260 4.260 4.387 -0.127 RESID 330 (L): CA 57.800 57.800 56.025 1.775 RESID 330 (L): CB 42.060 42.060 41.122 0.938 RESID 330 (L): H 8.240 8.240 7.603 0.637 RESID 331 (Q): N 117.200 117.200 120.220 -3.020 RESID 331 (Q): HA 4.170 4.170 4.255 -0.085 RESID 331 (Q): CA 58.820 58.820 58.542 0.278 RESID 331 (Q): CB 28.840 28.840 28.232 0.608 RESID 331 (Q): H 8.160 8.160 7.786 0.374 RESID 332 (S): N 113.990 113.990 115.958 -1.968 RESID 332 (S): HA 4.520 4.520 4.104 0.416 RESID 332 (S): CA 60.650 60.650 62.055 -1.405 RESID 332 (S): CB 63.810 63.810 62.649 1.161 RESID 332 (S): H 8.120 8.120 8.547 -0.427 RESID 333 (S): N 116.990 116.990 117.776 -0.786 RESID 333 (S): HA 4.460 4.460 4.053 0.407 RESID 333 (S): CA 61.100 61.100 60.719 0.381 RESID 333 (S): CB 63.840 63.840 62.581 1.259 RESID 333 (S): H 8.130 8.130 7.356 0.774 RESID 334 (W): N 122.550 122.550 120.669 1.881 RESID 334 (W): HA 4.580 4.580 4.434 0.146 RESID 334 (W): CA 59.450 59.450 58.381 1.069 RESID 334 (W): CB 29.900 29.900 29.542 0.358 RESID 334 (W): H 8.160 8.160 7.072 1.088 RESID 335 (G): N 126.520 126.520 106.607 19.913 RESID 335 (G): CA 46.790 46.790 47.097 -0.307 RESID 335 (G): H 8.400 8.400 9.004 -0.604 RESID 336 (M): N 119.780 119.780 120.338 -0.558 RESID 336 (M): HA 4.410 4.410 4.106 0.304 RESID 336 (M): CA 57.380 57.380 59.000 -1.620 RESID 336 (M): CB 32.960 32.960 32.398 0.562 RESID 336 (M): H 8.080 8.080 7.491 0.589 RESID 337 (M): N 117.510 117.510 117.474 0.036 RESID 337 (M): HA 4.300 4.300 4.325 -0.025 RESID 337 (M): CA 57.660 57.660 58.599 -0.939 RESID 337 (M): CB 32.520 32.520 32.688 -0.168 RESID 337 (M): H 8.120 8.120 7.700 0.420 RESID 338 (G): N 126.460 126.460 108.814 17.646 RESID 338 (G): CA 46.540 46.540 47.357 -0.817 RESID 338 (G): H 8.180 8.180 8.183 -0.003 RESID 339 (M): N 119.210 119.210 120.963 -1.753 RESID 339 (M): HA 4.410 4.410 4.102 0.308 RESID 339 (M): CA 57.300 57.300 59.454 -2.154 RESID 339 (M): CB 32.540 32.540 32.501 0.039 RESID 339 (M): H 7.910 7.910 8.401 -0.491 RESID 340 (L): N 119.450 119.450 119.155 0.295 RESID 340 (L): HA 4.320 4.320 4.148 0.172 RESID 340 (L): CA 56.230 56.230 57.135 -0.905 RESID 340 (L): CB 42.420 42.420 41.627 0.793 RESID 340 (L): H 7.960 7.960 7.574 0.386 RESID 341 (A): N 121.250 121.250 121.264 -0.014 RESID 341 (A): HA 4.370 4.370 4.118 0.252 RESID 341 (A): CA 53.100 53.100 54.677 -1.577 RESID 341 (A): CB 19.460 19.460 18.330 1.130 RESID 341 (A): H 7.980 7.980 8.281 -0.301 RESID 342 (S): N 113.590 113.590 114.798 -1.208 RESID 342 (S): HA 4.470 4.470 4.364 0.106 RESID 342 (S): CA 59.150 59.150 61.044 -1.894 RESID 342 (S): CB 64.020 64.020 63.476 0.544 RESID 342 (S): H 8.050 8.050 8.677 -0.627 RESID 343 (Q): N 121.240 121.240 121.127 0.113 RESID 343 (Q): HA 4.400 4.400 4.077 0.323 RESID 343 (Q): CA 56.360 56.360 58.692 -2.332 RESID 343 (Q): CB 29.450 29.450 28.836 0.614 RESID 343 (Q): H 8.280 8.280 7.699 0.581 RESID 344 (Q): N 120.200 120.200 112.882 7.318 RESID 344 (Q): HA 4.400 4.400 4.532 -0.132 RESID 344 (Q): CA 56.370 56.370 55.931 0.439 RESID 344 (Q): CB 29.460 29.460 30.562 -1.103 RESID 344 (Q): H 8.290 8.290 7.841 0.449 RESID 345 (N): N 119.010 119.010 117.632 1.378 RESID 345 (N): HA 4.780 4.780 4.947 -0.167 RESID 345 (N): CA 53.660 53.660 53.144 0.516 RESID 345 (N): CB 38.970 38.970 39.868 -0.898 RESID 345 (N): H 8.430 8.430 7.830 0.600 RESID 346 (Q): N 120.680 120.680 116.640 4.040 RESID 346 (Q): HA 4.480 4.480 4.109 0.371 RESID 346 (Q): CA 56.110 56.110 57.001 -0.891 RESID 346 (Q): CB 29.550 29.550 26.324 3.226 RESID 346 (Q): H 8.370 8.370 7.911 0.459 RESID 347 (S): N 116.650 116.650 114.271 2.379 RESID 347 (S): HA 4.580 4.580 4.431 0.149 RESID 347 (S): CA 58.700 58.700 58.857 -0.157 RESID 347 (S): CB 64.280 64.280 63.297 0.983 RESID 347 (S): H 8.350 8.350 7.866 0.484 RESID 348 (G): N 110.400 110.400 108.132 2.268 RESID 348 (G): CA 44.930 44.930 44.486 0.444 RESID 348 (G): H 8.220 8.220 7.522 0.698 N HA C CA CB H RESID 309 (G): -1.168 ----- ----- 0.554 ----- -0.085 RESID 310 (G): 0.743 ----- ----- 0.261 ----- -0.542 RESID 311 (M): 3.255 0.640 ----- -2.239 2.941 -0.090 RESID 312 (N): 1.558 0.281 ----- -2.211 0.642 0.072 RESID 313 (F): 4.373 -0.003 ----- -0.023 -0.772 0.398 RESID 314 (G): -0.749 ----- ----- -0.092 ----- 0.355 RESID 315 (A): 2.327 -0.061 ----- -1.026 0.541 0.774 RESID 316 (F): 0.986 -0.193 ----- -1.193 0.275 -0.251 RESID 317 (S): -1.038 0.250 ----- -2.112 2.403 -0.927 RESID 318 (I): 4.796 0.189 ----- -1.935 -0.516 0.524 RESID 319 (N): 7.481 0.018 ----- 0.946 -2.757 0.358 RESID 320 (P): ----- ----- ----- 2.637 1.988 ----- RESID 321 (A): -8.013 0.514 ----- 0.796 1.029 -0.524 RESID 322 (M): ----- ----- ----- -0.566 1.318 ----- RESID 323 (M): -0.402 0.026 ----- -0.225 -0.044 0.011 RESID 324 (A): -0.782 0.290 ----- 0.206 0.305 0.574 RESID 325 (A): -0.395 0.403 ----- 0.041 -0.044 -0.087 RESID 326 (A): 0.303 0.125 ----- 1.256 0.185 0.170 RESID 327 (Q): -1.756 -0.163 ----- 1.726 0.081 0.292 RESID 328 (A): -0.421 -0.032 ----- 1.432 0.018 -0.275 RESID 329 (A): -1.424 0.274 ----- -0.214 -0.028 -0.267 RESID 330 (L): 4.277 -0.127 ----- 1.775 0.938 0.637 RESID 331 (Q): -3.020 -0.085 ----- 0.278 0.608 0.374 RESID 332 (S): -1.968 0.416 ----- -1.405 1.161 -0.427 RESID 333 (S): -0.786 0.407 ----- 0.381 1.259 0.774 RESID 334 (W): 1.881 0.146 ----- 1.069 0.358 1.088 RESID 335 (G): 19.913 ----- ----- -0.307 ----- -0.604 RESID 336 (M): -0.558 0.304 ----- -1.620 0.562 0.589 RESID 337 (M): 0.036 -0.025 ----- -0.939 -0.168 0.420 RESID 338 (G): 17.646 ----- ----- -0.817 ----- -0.003 RESID 339 (M): -1.753 0.308 ----- -2.154 0.039 -0.491 RESID 340 (L): 0.295 0.172 ----- -0.905 0.793 0.386 RESID 341 (A): -0.014 0.252 ----- -1.577 1.130 -0.301 RESID 342 (S): -1.208 0.106 ----- -1.894 0.544 -0.627 RESID 343 (Q): 0.113 0.323 ----- -2.332 0.614 0.581 RESID 344 (Q): 7.318 -0.132 ----- 0.439 -1.103 0.449 RESID 345 (N): 1.378 -0.167 ----- 0.516 -0.898 0.600 RESID 346 (Q): 4.040 0.371 ----- -0.891 3.226 0.459 RESID 347 (S): 2.379 0.149 ----- -0.157 0.983 0.484 RESID 348 (G): 2.268 ----- ----- 0.444 ----- 0.698 DATA CS_STAT_INFO N RMS: 5.126 ppm Count: 39 Average Difference: -1.547 +/- 4.951 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 42 Average Difference: -0.188 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 41 Average Difference: 0.277 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 34 Average Difference: -0.518 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 39 Average Difference: -0.147 +/- 0.478 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 109.239 0.051 RESID 308 (G): CA 45.570 45.570 45.417 0.152 RESID 308 (G): H 8.430 8.430 8.314 0.116 RESID 309 (G): N 108.720 108.720 108.571 0.149 RESID 309 (G): CA 45.590 45.590 45.010 0.580 RESID 309 (G): H 8.310 8.310 7.913 0.397 RESID 310 (G): N 107.760 107.760 110.597 -2.837 RESID 310 (G): CA 45.290 45.290 46.623 -1.333 RESID 310 (G): H 7.980 7.980 8.666 -0.686 RESID 311 (M): N 119.520 119.520 118.741 0.779 RESID 311 (M): HA 4.470 4.470 4.645 -0.175 RESID 311 (M): CA 55.560 55.560 54.811 0.749 RESID 311 (M): CB 33.820 33.820 33.989 -0.169 RESID 311 (M): H 8.370 8.370 8.132 0.238 RESID 312 (N): N 120.200 120.200 121.363 -1.163 RESID 312 (N): HA 4.880 4.880 4.619 0.261 RESID 312 (N): CA 52.900 52.900 54.917 -2.017 RESID 312 (N): CB 39.490 39.490 38.251 1.239 RESID 312 (N): H 8.360 8.360 8.851 -0.491 RESID 313 (F): N 121.510 121.510 117.897 3.613 RESID 313 (F): HA 4.620 4.620 4.590 0.030 RESID 313 (F): CA 58.470 58.470 59.062 -0.592 RESID 313 (F): CB 39.650 39.650 39.703 -0.053 RESID 313 (F): H 8.540 8.540 8.148 0.392 RESID 314 (G): N 108.900 108.900 109.254 -0.354 RESID 314 (G): CA 46.440 46.440 46.524 -0.084 RESID 314 (G): H 8.510 8.510 8.423 0.087 RESID 315 (A): N 123.790 123.790 122.274 1.516 RESID 315 (A): HA 4.340 4.340 4.472 -0.132 RESID 315 (A): CA 52.770 52.770 53.471 -0.701 RESID 315 (A): CB 19.320 19.320 19.068 0.252 RESID 315 (A): H 8.130 8.130 7.470 0.660 RESID 316 (F): N 116.810 116.810 116.328 0.482 RESID 316 (F): HA 4.710 4.710 4.845 -0.135 RESID 316 (F): CA 57.560 57.560 59.011 -1.451 RESID 316 (F): CB 40.270 40.270 40.429 -0.159 RESID 316 (F): H 7.820 7.820 8.140 -0.320 RESID 317 (S): N 116.500 116.500 117.820 -1.320 RESID 317 (S): HA 4.730 4.730 4.439 0.291 RESID 317 (S): CA 57.760 57.760 60.198 -2.438 RESID 317 (S): CB 64.700 64.700 62.434 2.265 RESID 317 (S): H 8.130 8.130 8.891 -0.761 RESID 318 (I): N 121.180 121.180 115.760 5.420 RESID 318 (I): HA 4.410 4.410 4.316 0.094 RESID 318 (I): CA 60.370 60.370 61.740 -1.370 RESID 318 (I): CB 39.080 39.080 39.836 -0.756 RESID 318 (I): H 8.290 8.290 7.603 0.687 RESID 319 (N): N 124.880 124.880 118.221 6.659 RESID 319 (N): HA 5.010 5.010 5.096 -0.086 RESID 319 (N): CA 52.060 52.060 50.789 1.271 RESID 319 (N): CB 38.990 38.990 41.333 -2.343 RESID 319 (N): H 8.160 8.160 7.947 0.213 RESID 320 (P): CA 65.960 65.960 63.410 2.550 RESID 320 (P): CB 32.250 32.250 30.428 1.822 RESID 321 (A): N 121.040 121.040 128.845 -7.805 RESID 321 (A): HA 4.340 4.340 3.825 0.515 RESID 321 (A): CA 55.290 55.290 54.444 0.847 RESID 321 (A): CB 18.340 18.340 17.002 1.338 RESID 321 (A): H 8.300 8.300 8.787 -0.487 RESID 322 (M): CA 58.490 58.490 58.558 -0.068 RESID 322 (M): CB 33.030 33.030 31.967 1.063 RESID 323 (M): N 117.800 117.800 117.683 0.117 RESID 323 (M): HA 4.250 4.250 4.230 0.020 RESID 323 (M): CA 58.660 58.660 58.999 -0.339 RESID 323 (M): CB 32.290 32.290 32.186 0.104 RESID 323 (M): H 7.910 7.910 7.856 0.054 RESID 324 (A): N 121.020 121.020 121.928 -0.908 RESID 324 (A): HA 4.230 4.230 3.971 0.259 RESID 324 (A): CA 55.140 55.140 54.770 0.369 RESID 324 (A): CB 18.180 18.180 18.011 0.169 RESID 324 (A): H 8.180 8.180 7.448 0.732 RESID 325 (A): N 121.020 121.020 121.628 -0.608 RESID 325 (A): HA 4.250 4.250 3.843 0.407 RESID 325 (A): CA 55.120 55.120 55.106 0.014 RESID 325 (A): CB 18.520 18.520 18.571 -0.051 RESID 325 (A): H 8.150 8.150 8.269 -0.119 RESID 326 (A): N 120.870 120.870 120.537 0.333 RESID 326 (A): HA 4.110 4.110 3.956 0.154 RESID 326 (A): CA 56.140 56.140 54.921 1.219 RESID 326 (A): CB 18.450 18.450 18.087 0.363 RESID 326 (A): H 8.340 8.340 8.244 0.096 RESID 327 (Q): N 116.500 116.500 118.776 -2.276 RESID 327 (Q): HA 3.950 3.950 4.020 -0.070 RESID 327 (Q): CA 60.000 60.000 58.598 1.402 RESID 327 (Q): CB 28.820 28.820 28.948 -0.128 RESID 327 (Q): H 8.380 8.380 8.008 0.372 RESID 328 (A): N 120.800 120.800 121.059 -0.259 RESID 328 (A): HA 4.280 4.280 4.225 0.055 RESID 328 (A): CA 55.120 55.120 53.917 1.203 RESID 328 (A): CB 18.210 18.210 18.192 0.018 RESID 328 (A): H 8.020 8.020 8.310 -0.290 RESID 329 (A): N 121.620 121.620 122.402 -0.782 RESID 329 (A): HA 4.300 4.300 4.031 0.269 RESID 329 (A): CA 55.100 55.100 55.095 0.005 RESID 329 (A): CB 18.530 18.530 18.573 -0.043 RESID 329 (A): H 7.920 7.920 8.222 -0.302 RESID 330 (L): N 118.680 118.680 116.505 2.175 RESID 330 (L): HA 4.260 4.260 4.328 -0.068 RESID 330 (L): CA 57.800 57.800 56.529 1.271 RESID 330 (L): CB 42.060 42.060 42.149 -0.089 RESID 330 (L): H 8.240 8.240 7.736 0.504 RESID 331 (Q): N 117.200 117.200 120.114 -2.914 RESID 331 (Q): HA 4.170 4.170 4.196 -0.026 RESID 331 (Q): CA 58.820 58.820 58.719 0.101 RESID 331 (Q): CB 28.840 28.840 28.263 0.577 RESID 331 (Q): H 8.160 8.160 7.834 0.326 RESID 332 (S): N 113.990 113.990 116.343 -2.353 RESID 332 (S): HA 4.520 4.520 4.160 0.360 RESID 332 (S): CA 60.650 60.650 62.300 -1.650 RESID 332 (S): CB 63.810 63.810 62.676 1.134 RESID 332 (S): H 8.120 8.120 8.582 -0.462 RESID 333 (S): N 116.990 116.990 116.979 0.011 RESID 333 (S): HA 4.460 4.460 4.180 0.280 RESID 333 (S): CA 61.100 61.100 60.592 0.508 RESID 333 (S): CB 63.840 63.840 62.938 0.902 RESID 333 (S): H 8.130 8.130 7.743 0.387 RESID 334 (W): N 122.550 122.550 121.354 1.196 RESID 334 (W): HA 4.580 4.580 4.666 -0.086 RESID 334 (W): CA 59.450 59.450 59.295 0.155 RESID 334 (W): CB 29.900 29.900 29.587 0.313 RESID 334 (W): H 8.160 8.160 7.452 0.708 RESID 335 (G): N 126.520 126.520 108.655 17.865 RESID 335 (G): CA 46.790 46.790 47.148 -0.358 RESID 335 (G): H 8.400 8.400 9.162 -0.762 RESID 336 (M): N 119.780 119.780 120.286 -0.506 RESID 336 (M): HA 4.410 4.410 4.227 0.183 RESID 336 (M): CA 57.380 57.380 58.025 -0.645 RESID 336 (M): CB 32.960 32.960 31.968 0.992 RESID 336 (M): H 8.080 8.080 8.166 -0.086 RESID 337 (M): N 117.510 117.510 116.136 1.374 RESID 337 (M): HA 4.300 4.300 4.441 -0.141 RESID 337 (M): CA 57.660 57.660 58.374 -0.714 RESID 337 (M): CB 32.520 32.520 33.330 -0.810 RESID 337 (M): H 8.120 8.120 7.976 0.144 RESID 338 (G): N 126.460 126.460 108.732 17.728 RESID 338 (G): CA 46.540 46.540 47.410 -0.870 RESID 338 (G): H 8.180 8.180 7.846 0.334 RESID 339 (M): N 119.210 119.210 120.227 -1.017 RESID 339 (M): HA 4.410 4.410 4.129 0.281 RESID 339 (M): CA 57.300 57.300 58.889 -1.589 RESID 339 (M): CB 32.540 32.540 32.519 0.021 RESID 339 (M): H 7.910 7.910 8.586 -0.676 RESID 340 (L): N 119.450 119.450 119.539 -0.089 RESID 340 (L): HA 4.320 4.320 4.219 0.101 RESID 340 (L): CA 56.230 56.230 56.836 -0.606 RESID 340 (L): CB 42.420 42.420 41.819 0.600 RESID 340 (L): H 7.960 7.960 7.462 0.498 RESID 341 (A): N 121.250 121.250 121.751 -0.501 RESID 341 (A): HA 4.370 4.370 4.049 0.321 RESID 341 (A): CA 53.100 53.100 54.998 -1.899 RESID 341 (A): CB 19.460 19.460 18.426 1.034 RESID 341 (A): H 7.980 7.980 8.552 -0.572 RESID 342 (S): N 113.590 113.590 111.843 1.747 RESID 342 (S): HA 4.470 4.470 4.462 0.008 RESID 342 (S): CA 59.150 59.150 59.935 -0.785 RESID 342 (S): CB 64.020 64.020 63.663 0.357 RESID 342 (S): H 8.050 8.050 8.586 -0.536 RESID 343 (Q): N 121.240 121.240 121.107 0.133 RESID 343 (Q): HA 4.400 4.400 4.131 0.269 RESID 343 (Q): CA 56.360 56.360 58.549 -2.189 RESID 343 (Q): CB 29.450 29.450 29.044 0.406 RESID 343 (Q): H 8.280 8.280 7.750 0.530 RESID 344 (Q): N 120.200 120.200 113.092 7.108 RESID 344 (Q): HA 4.400 4.400 4.569 -0.169 RESID 344 (Q): CA 56.370 56.370 55.814 0.556 RESID 344 (Q): CB 29.460 29.460 30.411 -0.951 RESID 344 (Q): H 8.290 8.290 7.745 0.545 RESID 345 (N): N 119.010 119.010 117.862 1.148 RESID 345 (N): HA 4.780 4.780 4.877 -0.097 RESID 345 (N): CA 53.660 53.660 53.163 0.497 RESID 345 (N): CB 38.970 38.970 39.905 -0.935 RESID 345 (N): H 8.430 8.430 7.861 0.569 RESID 346 (Q): N 120.680 120.680 114.111 6.569 RESID 346 (Q): HA 4.480 4.480 3.965 0.515 RESID 346 (Q): CA 56.110 56.110 56.891 -0.781 RESID 346 (Q): CB 29.550 29.550 25.737 3.813 RESID 346 (Q): H 8.370 8.370 8.030 0.340 RESID 347 (S): N 116.650 116.650 116.792 -0.142 RESID 347 (S): HA 4.580 4.580 4.382 0.198 RESID 347 (S): CA 58.700 58.700 58.222 0.478 RESID 347 (S): CB 64.280 64.280 62.633 1.647 RESID 347 (S): H 8.350 8.350 7.913 0.437 RESID 348 (G): N 110.400 110.400 110.617 -0.217 RESID 348 (G): CA 44.930 44.930 44.431 0.499 RESID 348 (G): H 8.220 8.220 7.704 0.516 N HA C CA CB H RESID 309 (G): 0.149 ----- ----- 0.580 ----- 0.397 RESID 310 (G): -2.837 ----- ----- -1.333 ----- -0.686 RESID 311 (M): 0.779 -0.175 ----- 0.749 -0.169 0.238 RESID 312 (N): -1.163 0.261 ----- -2.017 1.239 -0.491 RESID 313 (F): 3.613 0.030 ----- -0.592 -0.053 0.392 RESID 314 (G): -0.354 ----- ----- -0.084 ----- 0.087 RESID 315 (A): 1.516 -0.132 ----- -0.701 0.252 0.660 RESID 316 (F): 0.482 -0.135 ----- -1.451 -0.159 -0.320 RESID 317 (S): -1.320 0.291 ----- -2.438 2.265 -0.761 RESID 318 (I): 5.420 0.094 ----- -1.370 -0.756 0.687 RESID 319 (N): 6.659 -0.086 ----- 1.271 -2.343 0.213 RESID 320 (P): ----- ----- ----- 2.550 1.822 ----- RESID 321 (A): -7.805 0.515 ----- 0.847 1.338 -0.487 RESID 322 (M): ----- ----- ----- -0.068 1.063 ----- RESID 323 (M): 0.117 0.020 ----- -0.339 0.104 0.054 RESID 324 (A): -0.908 0.259 ----- 0.369 0.169 0.732 RESID 325 (A): -0.608 0.407 ----- 0.014 -0.051 -0.119 RESID 326 (A): 0.333 0.154 ----- 1.219 0.363 0.096 RESID 327 (Q): -2.276 -0.070 ----- 1.402 -0.128 0.372 RESID 328 (A): -0.259 0.055 ----- 1.203 0.018 -0.290 RESID 329 (A): -0.782 0.269 ----- 0.005 -0.043 -0.302 RESID 330 (L): 2.175 -0.068 ----- 1.271 -0.089 0.504 RESID 331 (Q): -2.914 -0.026 ----- 0.101 0.577 0.326 RESID 332 (S): -2.353 0.360 ----- -1.650 1.134 -0.462 RESID 333 (S): 0.011 0.280 ----- 0.508 0.902 0.387 RESID 334 (W): 1.196 -0.086 ----- 0.155 0.313 0.708 RESID 335 (G): 17.865 ----- ----- -0.358 ----- -0.762 RESID 336 (M): -0.506 0.183 ----- -0.645 0.992 -0.086 RESID 337 (M): 1.374 -0.141 ----- -0.714 -0.810 0.144 RESID 338 (G): 17.728 ----- ----- -0.870 ----- 0.334 RESID 339 (M): -1.017 0.281 ----- -1.589 0.021 -0.676 RESID 340 (L): -0.089 0.101 ----- -0.606 0.600 0.498 RESID 341 (A): -0.501 0.321 ----- -1.899 1.034 -0.572 RESID 342 (S): 1.747 0.008 ----- -0.785 0.357 -0.536 RESID 343 (Q): 0.133 0.269 ----- -2.189 0.406 0.530 RESID 344 (Q): 7.108 -0.169 ----- 0.556 -0.951 0.545 RESID 345 (N): 1.148 -0.097 ----- 0.497 -0.935 0.569 RESID 346 (Q): 6.569 0.515 ----- -0.781 3.813 0.340 RESID 347 (S): -0.142 0.198 ----- 0.478 1.647 0.437 RESID 348 (G): -0.217 ----- ----- 0.499 ----- 0.516 DATA CS_STAT_INFO N RMS: 4.869 ppm Count: 39 Average Difference: -1.285 +/- 4.757 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 42 Average Difference: -0.167 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 41 Average Difference: 0.196 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 34 Average Difference: -0.410 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 39 Average Difference: -0.085 +/- 0.467 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 308 (G): N 109.290 109.290 107.430 1.860 RESID 308 (G): CA 45.570 45.570 44.926 0.644 RESID 308 (G): H 8.430 8.430 7.890 0.540 RESID 309 (G): N 108.720 108.720 107.490 1.230 RESID 309 (G): CA 45.590 45.590 44.414 1.175 RESID 309 (G): H 8.310 8.310 8.747 -0.437 RESID 310 (G): N 107.760 107.760 106.548 1.212 RESID 310 (G): CA 45.290 45.290 46.562 -1.272 RESID 310 (G): H 7.980 7.980 8.674 -0.694 RESID 311 (M): N 119.520 119.520 116.964 2.556 RESID 311 (M): HA 4.470 4.470 4.530 -0.060 RESID 311 (M): CA 55.560 55.560 54.826 0.734 RESID 311 (M): CB 33.820 33.820 33.498 0.322 RESID 311 (M): H 8.370 8.370 7.352 1.018 RESID 312 (N): N 120.200 120.200 119.240 0.960 RESID 312 (N): HA 4.880 4.880 4.565 0.315 RESID 312 (N): CA 52.900 52.900 56.023 -3.123 RESID 312 (N): CB 39.490 39.490 38.976 0.514 RESID 312 (N): H 8.360 8.360 8.433 -0.073 RESID 313 (F): N 121.510 121.510 115.750 5.760 RESID 313 (F): HA 4.620 4.620 4.527 0.093 RESID 313 (F): CA 58.470 58.470 58.513 -0.043 RESID 313 (F): CB 39.650 39.650 40.076 -0.426 RESID 313 (F): H 8.540 8.540 7.927 0.613 RESID 314 (G): N 108.900 108.900 109.282 -0.382 RESID 314 (G): CA 46.440 46.440 46.345 0.095 RESID 314 (G): H 8.510 8.510 8.850 -0.340 RESID 315 (A): N 123.790 123.790 122.580 1.210 RESID 315 (A): HA 4.340 4.340 4.591 -0.251 RESID 315 (A): CA 52.770 52.770 53.922 -1.152 RESID 315 (A): CB 19.320 19.320 19.516 -0.196 RESID 315 (A): H 8.130 8.130 7.975 0.155 RESID 316 (F): N 116.810 116.810 116.017 0.793 RESID 316 (F): HA 4.710 4.710 4.917 -0.207 RESID 316 (F): CA 57.560 57.560 59.137 -1.577 RESID 316 (F): CB 40.270 40.270 40.330 -0.060 RESID 316 (F): H 7.820 7.820 8.320 -0.500 RESID 317 (S): N 116.500 116.500 116.412 0.088 RESID 317 (S): HA 4.730 4.730 4.458 0.272 RESID 317 (S): CA 57.760 57.760 59.377 -1.617 RESID 317 (S): CB 64.700 64.700 62.362 2.338 RESID 317 (S): H 8.130 8.130 8.930 -0.800 RESID 318 (I): N 121.180 121.180 115.043 6.137 RESID 318 (I): HA 4.410 4.410 4.313 0.097 RESID 318 (I): CA 60.370 60.370 61.961 -1.591 RESID 318 (I): CB 39.080 39.080 40.248 -1.168 RESID 318 (I): H 8.290 8.290 7.647 0.643 RESID 319 (N): N 124.880 124.880 117.667 7.213 RESID 319 (N): HA 5.010 5.010 4.981 0.029 RESID 319 (N): CA 52.060 52.060 51.355 0.705 RESID 319 (N): CB 38.990 38.990 40.954 -1.964 RESID 319 (N): H 8.160 8.160 7.741 0.419 RESID 320 (P): CA 65.960 65.960 63.383 2.577 RESID 320 (P): CB 32.250 32.250 30.479 1.771 RESID 321 (A): N 121.040 121.040 128.435 -7.395 RESID 321 (A): HA 4.340 4.340 3.924 0.416 RESID 321 (A): CA 55.290 55.290 54.368 0.922 RESID 321 (A): CB 18.340 18.340 17.006 1.334 RESID 321 (A): H 8.300 8.300 8.771 -0.471 RESID 322 (M): CA 58.490 58.490 59.043 -0.553 RESID 322 (M): CB 33.030 33.030 32.617 0.413 RESID 323 (M): N 117.800 117.800 117.758 0.042 RESID 323 (M): HA 4.250 4.250 4.328 -0.078 RESID 323 (M): CA 58.660 58.660 56.948 1.712 RESID 323 (M): CB 32.290 32.290 31.750 0.540 RESID 323 (M): H 7.910 7.910 7.845 0.065 RESID 324 (A): N 121.020 121.020 121.843 -0.823 RESID 324 (A): HA 4.230 4.230 3.927 0.303 RESID 324 (A): CA 55.140 55.140 55.071 0.069 RESID 324 (A): CB 18.180 18.180 17.951 0.229 RESID 324 (A): H 8.180 8.180 7.625 0.555 RESID 325 (A): N 121.020 121.020 121.254 -0.234 RESID 325 (A): HA 4.250 4.250 3.835 0.415 RESID 325 (A): CA 55.120 55.120 55.112 0.008 RESID 325 (A): CB 18.520 18.520 18.544 -0.024 RESID 325 (A): H 8.150 8.150 8.291 -0.141 RESID 326 (A): N 120.870 120.870 120.485 0.385 RESID 326 (A): HA 4.110 4.110 3.981 0.129 RESID 326 (A): CA 56.140 56.140 54.844 1.296 RESID 326 (A): CB 18.450 18.450 18.068 0.382 RESID 326 (A): H 8.340 8.340 7.781 0.559 RESID 327 (Q): N 116.500 116.500 118.265 -1.765 RESID 327 (Q): HA 3.950 3.950 4.119 -0.169 RESID 327 (Q): CA 60.000 60.000 58.013 1.987 RESID 327 (Q): CB 28.820 28.820 28.986 -0.166 RESID 327 (Q): H 8.380 8.380 8.241 0.139 RESID 328 (A): N 120.800 120.800 120.973 -0.173 RESID 328 (A): HA 4.280 4.280 4.159 0.121 RESID 328 (A): CA 55.120 55.120 53.683 1.437 RESID 328 (A): CB 18.210 18.210 18.237 -0.027 RESID 328 (A): H 8.020 8.020 8.298 -0.278 RESID 329 (A): N 121.620 121.620 122.545 -0.925 RESID 329 (A): HA 4.300 4.300 3.960 0.340 RESID 329 (A): CA 55.100 55.100 54.965 0.135 RESID 329 (A): CB 18.530 18.530 18.474 0.056 RESID 329 (A): H 7.920 7.920 8.104 -0.184 RESID 330 (L): N 118.680 118.680 116.670 2.010 RESID 330 (L): HA 4.260 4.260 4.064 0.196 RESID 330 (L): CA 57.800 57.800 56.303 1.498 RESID 330 (L): CB 42.060 42.060 41.890 0.170 RESID 330 (L): H 8.240 8.240 7.616 0.624 RESID 331 (Q): N 117.200 117.200 120.308 -3.108 RESID 331 (Q): HA 4.170 4.170 3.450 0.720 RESID 331 (Q): CA 58.820 58.820 58.852 -0.032 RESID 331 (Q): CB 28.840 28.840 28.423 0.417 RESID 331 (Q): H 8.160 8.160 7.536 0.624 RESID 332 (S): N 113.990 113.990 115.754 -1.764 RESID 332 (S): HA 4.520 4.520 3.992 0.528 RESID 332 (S): CA 60.650 60.650 62.411 -1.761 RESID 332 (S): CB 63.810 63.810 62.504 1.306 RESID 332 (S): H 8.120 8.120 8.341 -0.221 RESID 333 (S): N 116.990 116.990 116.291 0.699 RESID 333 (S): HA 4.460 4.460 4.208 0.252 RESID 333 (S): CA 61.100 61.100 60.646 0.454 RESID 333 (S): CB 63.840 63.840 62.860 0.980 RESID 333 (S): H 8.130 8.130 7.494 0.636 RESID 334 (W): N 122.550 122.550 120.768 1.782 RESID 334 (W): HA 4.580 4.580 4.786 -0.206 RESID 334 (W): CA 59.450 59.450 56.208 3.242 RESID 334 (W): CB 29.900 29.900 28.955 0.945 RESID 334 (W): H 8.160 8.160 7.147 1.013 RESID 335 (G): N 126.520 126.520 108.750 17.770 RESID 335 (G): CA 46.790 46.790 47.170 -0.380 RESID 335 (G): H 8.400 8.400 8.993 -0.593 RESID 336 (M): N 119.780 119.780 121.148 -1.368 RESID 336 (M): HA 4.410 4.410 4.140 0.270 RESID 336 (M): CA 57.380 57.380 58.951 -1.571 RESID 336 (M): CB 32.960 32.960 31.958 1.002 RESID 336 (M): H 8.080 8.080 8.322 -0.242 RESID 337 (M): N 117.510 117.510 117.095 0.415 RESID 337 (M): HA 4.300 4.300 4.301 -0.001 RESID 337 (M): CA 57.660 57.660 58.861 -1.201 RESID 337 (M): CB 32.520 32.520 32.577 -0.057 RESID 337 (M): H 8.120 8.120 7.759 0.361 RESID 338 (G): N 126.460 126.460 108.251 18.209 RESID 338 (G): CA 46.540 46.540 47.310 -0.770 RESID 338 (G): H 8.180 8.180 8.091 0.089 RESID 339 (M): N 119.210 119.210 119.816 -0.606 RESID 339 (M): HA 4.410 4.410 4.234 0.176 RESID 339 (M): CA 57.300 57.300 58.636 -1.335 RESID 339 (M): CB 32.540 32.540 32.934 -0.394 RESID 339 (M): H 7.910 7.910 8.284 -0.374 RESID 340 (L): N 119.450 119.450 116.794 2.656 RESID 340 (L): HA 4.320 4.320 4.197 0.123 RESID 340 (L): CA 56.230 56.230 56.536 -0.306 RESID 340 (L): CB 42.420 42.420 42.170 0.249 RESID 340 (L): H 7.960 7.960 7.386 0.574 RESID 341 (A): N 121.250 121.250 122.271 -1.021 RESID 341 (A): HA 4.370 4.370 4.017 0.353 RESID 341 (A): CA 53.100 53.100 54.930 -1.830 RESID 341 (A): CB 19.460 19.460 18.680 0.780 RESID 341 (A): H 7.980 7.980 8.306 -0.326 RESID 342 (S): N 113.590 113.590 111.996 1.594 RESID 342 (S): HA 4.470 4.470 4.423 0.047 RESID 342 (S): CA 59.150 59.150 59.714 -0.564 RESID 342 (S): CB 64.020 64.020 62.025 1.995 RESID 342 (S): H 8.050 8.050 8.104 -0.054 RESID 343 (Q): N 121.240 121.240 120.525 0.715 RESID 343 (Q): HA 4.400 4.400 4.469 -0.069 RESID 343 (Q): CA 56.360 56.360 57.982 -1.622 RESID 343 (Q): CB 29.450 29.450 29.809 -0.359 RESID 343 (Q): H 8.280 8.280 7.474 0.806 RESID 344 (Q): N 120.200 120.200 115.881 4.319 RESID 344 (Q): HA 4.400 4.400 4.475 -0.075 RESID 344 (Q): CA 56.370 56.370 55.988 0.382 RESID 344 (Q): CB 29.460 29.460 29.577 -0.117 RESID 344 (Q): H 8.290 8.290 7.751 0.539 RESID 345 (N): N 119.010 119.010 117.935 1.075 RESID 345 (N): HA 4.780 4.780 4.749 0.031 RESID 345 (N): CA 53.660 53.660 54.202 -0.541 RESID 345 (N): CB 38.970 38.970 39.819 -0.849 RESID 345 (N): H 8.430 8.430 8.171 0.259 RESID 346 (Q): N 120.680 120.680 118.124 2.556 RESID 346 (Q): HA 4.480 4.480 4.498 -0.018 RESID 346 (Q): CA 56.110 56.110 55.042 1.068 RESID 346 (Q): CB 29.550 29.550 30.056 -0.506 RESID 346 (Q): H 8.370 8.370 8.006 0.364 RESID 347 (S): N 116.650 116.650 112.698 3.952 RESID 347 (S): HA 4.580 4.580 4.193 0.387 RESID 347 (S): CA 58.700 58.700 59.077 -0.377 RESID 347 (S): CB 64.280 64.280 62.810 1.470 RESID 347 (S): H 8.350 8.350 8.386 -0.036 RESID 348 (G): N 110.400 110.400 111.687 -1.287 RESID 348 (G): CA 44.930 44.930 43.818 1.112 RESID 348 (G): H 8.220 8.220 7.852 0.368 N HA C CA CB H RESID 309 (G): 1.230 ----- ----- 1.175 ----- -0.437 RESID 310 (G): 1.212 ----- ----- -1.272 ----- -0.694 RESID 311 (M): 2.556 -0.060 ----- 0.734 0.322 1.018 RESID 312 (N): 0.960 0.315 ----- -3.123 0.514 -0.073 RESID 313 (F): 5.760 0.093 ----- -0.043 -0.426 0.613 RESID 314 (G): -0.382 ----- ----- 0.095 ----- -0.340 RESID 315 (A): 1.210 -0.251 ----- -1.152 -0.196 0.155 RESID 316 (F): 0.793 -0.207 ----- -1.577 -0.060 -0.500 RESID 317 (S): 0.088 0.272 ----- -1.617 2.338 -0.800 RESID 318 (I): 6.137 0.097 ----- -1.591 -1.168 0.643 RESID 319 (N): 7.213 0.029 ----- 0.705 -1.964 0.419 RESID 320 (P): ----- ----- ----- 2.577 1.771 ----- RESID 321 (A): -7.395 0.416 ----- 0.922 1.334 -0.471 RESID 322 (M): ----- ----- ----- -0.553 0.413 ----- RESID 323 (M): 0.042 -0.078 ----- 1.712 0.540 0.065 RESID 324 (A): -0.823 0.303 ----- 0.069 0.229 0.555 RESID 325 (A): -0.234 0.415 ----- 0.008 -0.024 -0.141 RESID 326 (A): 0.385 0.129 ----- 1.296 0.382 0.559 RESID 327 (Q): -1.765 -0.169 ----- 1.987 -0.166 0.139 RESID 328 (A): -0.173 0.121 ----- 1.437 -0.027 -0.278 RESID 329 (A): -0.925 0.340 ----- 0.135 0.056 -0.184 RESID 330 (L): 2.010 0.196 ----- 1.498 0.170 0.624 RESID 331 (Q): -3.108 0.720 ----- -0.032 0.417 0.624 RESID 332 (S): -1.764 0.528 ----- -1.761 1.306 -0.221 RESID 333 (S): 0.699 0.252 ----- 0.454 0.980 0.636 RESID 334 (W): 1.782 -0.206 ----- 3.242 0.945 1.013 RESID 335 (G): 17.770 ----- ----- -0.380 ----- -0.593 RESID 336 (M): -1.368 0.270 ----- -1.571 1.002 -0.242 RESID 337 (M): 0.415 -0.001 ----- -1.201 -0.057 0.361 RESID 338 (G): 18.209 ----- ----- -0.770 ----- 0.089 RESID 339 (M): -0.606 0.176 ----- -1.335 -0.394 -0.374 RESID 340 (L): 2.656 0.123 ----- -0.306 0.249 0.574 RESID 341 (A): -1.021 0.353 ----- -1.830 0.780 -0.326 RESID 342 (S): 1.594 0.047 ----- -0.564 1.995 -0.054 RESID 343 (Q): 0.715 -0.069 ----- -1.622 -0.359 0.806 RESID 344 (Q): 4.319 -0.075 ----- 0.382 -0.117 0.539 RESID 345 (N): 1.075 0.031 ----- -0.541 -0.849 0.259 RESID 346 (Q): 2.556 -0.018 ----- 1.068 -0.506 0.364 RESID 347 (S): 3.952 0.387 ----- -0.377 1.470 -0.036 RESID 348 (G): -1.287 ----- ----- 1.112 ----- 0.368 DATA CS_STAT_INFO N RMS: 4.866 ppm Count: 39 Average Difference: -1.701 +/- 4.619 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 42 Average Difference: -0.150 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 41 Average Difference: 0.048 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 34 Average Difference: -0.321 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 39 Average Difference: -0.133 +/- 0.486 ppm