For BMRB entry 19038: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.535 -2.935 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.831 4.569 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.518 -0.338 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.935 -1.235 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.709 3.291 RESID 44 (V): H 7.090 7.090 7.490 -0.400 RESID 46 (Q): N 112.500 112.500 114.750 -2.250 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.637 2.563 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.605 0.395 RESID 52 (D): H 8.040 8.040 8.467 -0.427 RESID 54 (V): N 114.000 114.000 120.506 -6.506 RESID 54 (V): H 8.530 8.530 8.028 0.502 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.314 -0.394 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.846 0.014 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.881 6.119 RESID 64 (I): H 10.360 10.360 8.943 1.417 RESID 65 (A): N 128.900 128.900 131.122 -2.222 RESID 65 (A): H 7.840 7.840 8.114 -0.274 RESID 66 (T): N 109.300 109.300 115.553 -6.253 RESID 66 (T): H 8.600 8.600 8.641 -0.041 RESID 67 (R): N 115.000 115.000 120.515 -5.515 RESID 67 (R): H 6.420 6.420 7.297 -0.877 RESID 68 (G): N 112.600 112.600 109.937 2.663 RESID 68 (G): H 10.340 10.340 9.268 1.072 RESID 69 (Q): N 120.100 120.100 121.292 -1.192 RESID 69 (Q): H 8.910 8.910 8.224 0.686 RESID 70 (L): N 117.400 117.400 119.223 -1.823 RESID 70 (L): H 6.410 6.410 7.836 -1.426 RESID 73 (E): N 115.100 115.100 119.977 -4.877 RESID 73 (E): H 7.780 7.780 7.850 -0.070 RESID 74 (A): N 121.500 121.500 121.390 0.110 RESID 74 (A): H 8.150 8.150 7.744 0.406 RESID 78 (Y): N 121.800 121.800 122.681 -0.881 RESID 78 (Y): H 7.350 7.350 7.667 -0.317 RESID 83 (S): N 127.400 127.400 121.935 5.465 RESID 83 (S): H 9.970 9.970 9.391 0.579 RESID 85 (C): N 111.600 111.600 116.956 -5.356 RESID 85 (C): H 5.690 5.690 7.943 -2.253 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.485 -0.665 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.874 9.326 RESID 107 (E): H 8.760 8.760 8.403 0.357 RESID 109 (R): N 119.400 119.400 119.049 0.351 RESID 109 (R): H 7.590 7.590 8.154 -0.564 RESID 111 (F): N 118.100 118.100 117.807 0.293 RESID 111 (F): H 7.130 7.130 7.738 -0.608 RESID 126 (K): N 119.200 119.200 120.309 -1.109 RESID 126 (K): H 7.220 7.220 7.458 -0.238 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.079 0.511 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.540 -0.310 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.224 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.560 0.340 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.464 0.036 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.333 2.167 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.126 4.274 RESID 200 (L): H 7.850 7.850 7.636 0.214 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.667 -2.467 RESID 209 (E): H 7.690 7.690 7.683 0.007 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.149 -0.108 RESID 216 (G): N 111.500 111.500 111.371 0.129 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.638 -2.738 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.866 0.634 RESID 223 (V): H 7.900 7.900 8.133 -0.233 RESID 224 (A): N 116.800 116.800 122.674 -5.874 RESID 224 (A): H 9.020 9.020 8.370 0.650 RESID 226 (G): N 110.200 110.200 107.968 2.232 RESID 226 (G): H 7.700 7.700 7.409 0.291 RESID 227 (Q): N 118.700 118.700 118.277 0.423 RESID 227 (Q): H 8.170 8.170 8.352 -0.182 RESID 228 (V): N 117.900 117.900 118.754 -0.854 RESID 228 (V): H 8.900 8.900 8.987 -0.087 RESID 229 (N): N 121.900 121.900 126.718 -4.818 RESID 229 (N): H 8.900 8.900 9.140 -0.240 RESID 230 (G): N 103.600 103.600 101.881 1.719 RESID 230 (G): H 8.580 8.580 8.391 0.189 RESID 231 (R): N 119.300 119.300 120.014 -0.714 RESID 231 (R): H 7.950 7.950 7.593 0.357 RESID 233 (I): N 127.400 127.400 127.439 -0.039 RESID 233 (I): H 8.250 8.250 8.356 -0.106 RESID 238 (A): N 119.900 119.900 122.098 -2.198 RESID 238 (A): H 8.610 8.610 8.165 0.445 RESID 239 (K): N 122.500 122.500 118.694 3.806 RESID 239 (K): H 8.180 8.180 7.958 0.222 RESID 241 (M): N 120.400 120.400 120.699 -0.299 RESID 241 (M): H 8.140 8.140 7.912 0.228 RESID 243 (G): N 106.400 106.400 107.916 -1.516 RESID 243 (G): H 8.740 8.740 8.206 0.534 RESID 254 (V): N 118.500 118.500 119.148 -0.648 RESID 254 (V): H 7.060 7.060 8.403 -1.343 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.610 0.190 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.986 -1.286 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.297 -1.397 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.592 -2.892 RESID 274 (L): H 6.990 6.990 7.676 -0.686 RESID 275 (I): N 122.000 122.000 118.920 3.080 RESID 275 (I): H 7.570 7.570 7.924 -0.354 RESID 276 (Q): N 116.600 116.600 118.765 -2.165 RESID 276 (Q): H 7.500 7.500 8.035 -0.535 RESID 279 (E): N 122.500 122.500 117.603 4.897 RESID 279 (E): H 10.010 10.010 8.854 1.156 RESID 280 (R): N 121.300 121.300 118.237 3.063 RESID 280 (R): H 8.500 8.500 7.472 1.028 RESID 284 (A): N 123.100 123.100 121.706 1.394 RESID 284 (A): H 8.510 8.510 8.261 0.249 RESID 291 (R): N 119.500 119.500 120.788 -1.288 RESID 291 (R): H 8.210 8.210 7.811 0.399 RESID 292 (F): N 115.500 115.500 117.231 -1.731 RESID 292 (F): H 8.570 8.570 7.763 0.807 RESID 293 (S): N 110.600 110.600 115.909 -5.309 RESID 293 (S): H 5.950 5.950 7.385 -1.435 RESID 299 (R): N 117.700 117.700 117.338 0.362 RESID 299 (R): H 8.260 8.260 8.290 -0.030 RESID 300 (I): N 122.000 122.000 120.209 1.791 RESID 300 (I): H 9.560 9.560 8.443 1.117 RESID 301 (L): N 131.900 131.900 128.509 3.391 RESID 301 (L): H 8.800 8.800 8.939 -0.139 RESID 302 (T): N 116.800 116.800 116.146 0.654 RESID 302 (T): H 8.680 8.680 8.818 -0.138 RESID 303 (S): N 112.900 112.900 115.374 -2.474 RESID 303 (S): H 7.500 7.500 7.486 0.014 RESID 304 (D): N 121.800 121.800 121.111 0.689 RESID 304 (D): H 8.500 8.500 8.590 -0.090 RESID 305 (Y): N 126.500 126.500 123.410 3.090 RESID 305 (Y): H 8.390 8.390 8.488 -0.097 RESID 306 (E): N 130.500 130.500 128.993 1.507 RESID 306 (E): H 7.720 7.720 8.319 -0.599 RESID 307 (F): N 130.200 130.200 128.930 1.270 RESID 307 (F): H 8.480 8.480 8.630 -0.150 RESID 308 (H): N 124.200 124.200 126.286 -2.086 RESID 308 (H): H 8.980 8.980 8.834 0.146 RESID 309 (G): N 102.900 102.900 103.447 -0.547 RESID 309 (G): H 8.360 8.360 8.225 0.135 RESID 310 (V): N 124.100 124.100 121.335 2.765 RESID 310 (V): H 7.500 7.500 7.248 0.252 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.594 -0.194 RESID 312 (L): N 128.800 128.800 126.150 2.650 RESID 312 (L): H 8.630 8.630 8.379 0.251 RESID 313 (K): N 125.100 125.100 121.584 3.516 RESID 313 (K): H 8.550 8.550 8.958 -0.408 RESID 314 (K): N 122.300 122.300 126.445 -4.145 RESID 314 (K): H 8.730 8.730 8.917 -0.187 RESID 315 (G): N 117.700 117.700 115.306 2.394 RESID 315 (G): H 8.590 8.590 9.018 -0.428 RESID 316 (D): N 123.100 123.100 123.051 0.049 RESID 316 (D): H 8.960 8.960 8.351 0.609 RESID 317 (Q): N 119.300 119.300 121.615 -2.315 RESID 317 (Q): H 9.500 9.500 9.018 0.482 RESID 319 (L): N 131.600 131.600 130.551 1.049 RESID 319 (L): H 9.090 9.090 9.203 -0.113 RESID 320 (L): N 132.200 132.200 128.700 3.500 RESID 320 (L): H 8.860 8.860 7.953 0.907 RESID 323 (M): N 113.300 113.300 119.683 -6.383 RESID 323 (M): H 7.600 7.600 7.462 0.138 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.849 0.671 RESID 330 (R): N 119.300 119.300 117.081 2.219 RESID 330 (R): H 8.630 8.630 8.139 0.491 RESID 332 (N): N 117.000 117.000 117.473 -0.473 RESID 332 (N): H 7.830 7.830 8.161 -0.331 RESID 333 (A): N 124.700 124.700 125.332 -0.632 RESID 333 (A): H 8.510 8.510 8.606 -0.096 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.219 -0.019 RESID 336 (M): N 116.200 116.200 114.139 2.061 RESID 336 (M): H 8.750 8.750 8.065 0.685 RESID 338 (V): N 127.100 127.100 127.598 -0.498 RESID 338 (V): H 8.060 8.060 8.167 -0.107 RESID 339 (D): N 131.600 131.600 127.710 3.890 RESID 339 (D): H 10.090 10.090 8.843 1.247 RESID 340 (F): N 124.800 124.800 124.437 0.363 RESID 340 (F): H 9.520 9.520 8.735 0.785 RESID 341 (S): N 116.500 116.500 112.023 4.477 RESID 341 (S): H 8.670 8.670 7.939 0.731 RESID 342 (R): N 124.700 124.700 123.043 1.657 RESID 342 (R): H 7.170 7.170 7.543 -0.373 RESID 347 (H): N 121.900 121.900 120.811 1.089 RESID 347 (H): H 8.190 8.190 8.340 -0.150 RESID 356 (L): N 119.400 119.400 121.865 -2.465 RESID 356 (L): H 6.890 6.890 7.494 -0.604 RESID 360 (Q): N 118.500 118.500 119.576 -1.076 RESID 360 (Q): H 8.690 8.690 7.416 1.274 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.636 -0.486 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.738 2.362 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.890 -0.000 RESID 394 (G): N 110.200 110.200 108.858 1.342 RESID 394 (G): H 6.690 6.690 7.966 -1.276 RESID 395 (I): N 125.600 125.600 120.779 4.821 RESID 395 (I): H 8.330 8.330 8.016 0.314 RESID 398 (G): N 103.000 103.000 107.678 -4.678 RESID 398 (G): H 8.500 8.500 8.443 0.057 RESID 400 (Q): N 126.200 126.200 126.265 -0.065 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.857 0.263 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.935 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.569 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.338 RESID 35 (S): -0.014 ----- ----- ----- ----- 0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.235 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.291 ----- ----- ----- ----- -0.400 RESID 46 (Q): -2.250 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.563 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.395 ----- ----- ----- ----- -0.427 RESID 54 (V): -6.506 ----- ----- ----- ----- 0.502 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.394 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.014 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.119 ----- ----- ----- ----- 1.417 RESID 65 (A): -2.222 ----- ----- ----- ----- -0.274 RESID 66 (T): -6.253 ----- ----- ----- ----- -0.041 RESID 67 (R): -5.515 ----- ----- ----- ----- -0.877 RESID 68 (G): 2.663 ----- ----- ----- ----- 1.072 RESID 69 (Q): -1.192 ----- ----- ----- ----- 0.686 RESID 70 (L): -1.823 ----- ----- ----- ----- -1.426 RESID 73 (E): -4.877 ----- ----- ----- ----- -0.070 RESID 74 (A): 0.110 ----- ----- ----- ----- 0.406 RESID 78 (Y): -0.881 ----- ----- ----- ----- -0.317 RESID 83 (S): 5.465 ----- ----- ----- ----- 0.579 RESID 85 (C): -5.356 ----- ----- ----- ----- -2.253 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.665 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.326 ----- ----- ----- ----- 0.357 RESID 109 (R): 0.351 ----- ----- ----- ----- -0.564 RESID 111 (F): 0.293 ----- ----- ----- ----- -0.608 RESID 126 (K): -1.109 ----- ----- ----- ----- -0.238 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.511 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.310 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.340 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.036 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.167 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.274 ----- ----- ----- ----- 0.214 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.467 ----- ----- ----- ----- 0.007 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.129 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.738 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.634 ----- ----- ----- ----- -0.233 RESID 224 (A): -5.874 ----- ----- ----- ----- 0.650 RESID 226 (G): 2.232 ----- ----- ----- ----- 0.291 RESID 227 (Q): 0.423 ----- ----- ----- ----- -0.182 RESID 228 (V): -0.854 ----- ----- ----- ----- -0.087 RESID 229 (N): -4.818 ----- ----- ----- ----- -0.240 RESID 230 (G): 1.719 ----- ----- ----- ----- 0.189 RESID 231 (R): -0.714 ----- ----- ----- ----- 0.357 RESID 233 (I): -0.039 ----- ----- ----- ----- -0.106 RESID 238 (A): -2.198 ----- ----- ----- ----- 0.445 RESID 239 (K): 3.806 ----- ----- ----- ----- 0.222 RESID 241 (M): -0.299 ----- ----- ----- ----- 0.228 RESID 243 (G): -1.516 ----- ----- ----- ----- 0.534 RESID 254 (V): -0.648 ----- ----- ----- ----- -1.343 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.190 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.286 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.397 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.892 ----- ----- ----- ----- -0.686 RESID 275 (I): 3.080 ----- ----- ----- ----- -0.354 RESID 276 (Q): -2.165 ----- ----- ----- ----- -0.535 RESID 279 (E): 4.897 ----- ----- ----- ----- 1.156 RESID 280 (R): 3.063 ----- ----- ----- ----- 1.028 RESID 284 (A): 1.394 ----- ----- ----- ----- 0.249 RESID 291 (R): -1.288 ----- ----- ----- ----- 0.399 RESID 292 (F): -1.731 ----- ----- ----- ----- 0.807 RESID 293 (S): -5.309 ----- ----- ----- ----- -1.435 RESID 299 (R): 0.362 ----- ----- ----- ----- -0.030 RESID 300 (I): 1.791 ----- ----- ----- ----- 1.117 RESID 301 (L): 3.391 ----- ----- ----- ----- -0.139 RESID 302 (T): 0.654 ----- ----- ----- ----- -0.138 RESID 303 (S): -2.474 ----- ----- ----- ----- 0.014 RESID 304 (D): 0.689 ----- ----- ----- ----- -0.090 RESID 305 (Y): 3.090 ----- ----- ----- ----- -0.097 RESID 306 (E): 1.507 ----- ----- ----- ----- -0.599 RESID 307 (F): 1.270 ----- ----- ----- ----- -0.150 RESID 308 (H): -2.086 ----- ----- ----- ----- 0.146 RESID 309 (G): -0.547 ----- ----- ----- ----- 0.135 RESID 310 (V): 2.765 ----- ----- ----- ----- 0.252 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.194 RESID 312 (L): 2.650 ----- ----- ----- ----- 0.251 RESID 313 (K): 3.516 ----- ----- ----- ----- -0.408 RESID 314 (K): -4.145 ----- ----- ----- ----- -0.187 RESID 315 (G): 2.394 ----- ----- ----- ----- -0.428 RESID 316 (D): 0.049 ----- ----- ----- ----- 0.609 RESID 317 (Q): -2.315 ----- ----- ----- ----- 0.482 RESID 319 (L): 1.049 ----- ----- ----- ----- -0.113 RESID 320 (L): 3.500 ----- ----- ----- ----- 0.907 RESID 323 (M): -6.383 ----- ----- ----- ----- 0.138 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.671 RESID 330 (R): 2.219 ----- ----- ----- ----- 0.491 RESID 332 (N): -0.473 ----- ----- ----- ----- -0.331 RESID 333 (A): -0.632 ----- ----- ----- ----- -0.096 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.019 RESID 336 (M): 2.061 ----- ----- ----- ----- 0.685 RESID 338 (V): -0.498 ----- ----- ----- ----- -0.107 RESID 339 (D): 3.890 ----- ----- ----- ----- 1.247 RESID 340 (F): 0.363 ----- ----- ----- ----- 0.785 RESID 341 (S): 4.477 ----- ----- ----- ----- 0.731 RESID 342 (R): 1.657 ----- ----- ----- ----- -0.373 RESID 347 (H): 1.089 ----- ----- ----- ----- -0.150 RESID 356 (L): -2.465 ----- ----- ----- ----- -0.604 RESID 360 (Q): -1.076 ----- ----- ----- ----- 1.274 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.486 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.362 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.000 RESID 394 (G): 1.342 ----- ----- ----- ----- -1.276 RESID 395 (I): 4.821 ----- ----- ----- ----- 0.314 RESID 398 (G): -4.678 ----- ----- ----- ----- 0.057 RESID 400 (Q): -0.065 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.263 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 173 Average Difference: -0.044 +/- 2.929 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: 0.607 ppm Count: 173 Average Difference: 0.025 +/- 0.608 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.831 4.569 RESID 27 (D): H 8.070 8.070 8.211 -0.141 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.370 -0.700 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.518 -0.338 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.934 -1.234 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.709 3.291 RESID 44 (V): H 7.090 7.090 7.490 -0.400 RESID 46 (Q): N 112.500 112.500 114.750 -2.250 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.536 -0.036 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.812 -0.252 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.637 2.563 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.605 0.395 RESID 52 (D): H 8.040 8.040 8.468 -0.428 RESID 54 (V): N 114.000 114.000 120.507 -6.507 RESID 54 (V): H 8.530 8.530 8.028 0.502 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.314 -0.394 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.846 0.014 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.881 6.119 RESID 64 (I): H 10.360 10.360 8.943 1.417 RESID 65 (A): N 128.900 128.900 131.123 -2.223 RESID 65 (A): H 7.840 7.840 8.115 -0.275 RESID 66 (T): N 109.300 109.300 115.554 -6.254 RESID 66 (T): H 8.600 8.600 8.641 -0.041 RESID 67 (R): N 115.000 115.000 120.515 -5.515 RESID 67 (R): H 6.420 6.420 7.297 -0.877 RESID 68 (G): N 112.600 112.600 109.924 2.676 RESID 68 (G): H 10.340 10.340 9.271 1.069 RESID 69 (Q): N 120.100 120.100 121.148 -1.048 RESID 69 (Q): H 8.910 8.910 8.109 0.801 RESID 70 (L): N 117.400 117.400 119.391 -1.991 RESID 70 (L): H 6.410 6.410 7.836 -1.426 RESID 73 (E): N 115.100 115.100 119.668 -4.568 RESID 73 (E): H 7.780 7.780 7.879 -0.099 RESID 74 (A): N 121.500 121.500 121.642 -0.142 RESID 74 (A): H 8.150 8.150 7.800 0.350 RESID 78 (Y): N 121.800 121.800 122.504 -0.704 RESID 78 (Y): H 7.350 7.350 7.554 -0.204 RESID 83 (S): N 127.400 127.400 121.694 5.706 RESID 83 (S): H 9.970 9.970 9.384 0.586 RESID 85 (C): N 111.600 111.600 116.956 -5.356 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.486 -0.666 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.903 9.297 RESID 107 (E): H 8.760 8.760 8.398 0.362 RESID 109 (R): N 119.400 119.400 119.814 -0.414 RESID 109 (R): H 7.590 7.590 8.212 -0.622 RESID 111 (F): N 118.100 118.100 117.784 0.316 RESID 111 (F): H 7.130 7.130 7.700 -0.570 RESID 126 (K): N 119.200 119.200 120.510 -1.310 RESID 126 (K): H 7.220 7.220 7.445 -0.225 RESID 130 (R): N 121.500 121.500 119.547 1.953 RESID 130 (R): H 7.790 7.790 8.260 -0.470 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.079 0.511 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.953 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.540 -0.310 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.224 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.560 0.340 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.718 1.882 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.642 -0.092 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.149 -0.109 RESID 216 (G): N 111.500 111.500 111.374 0.126 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.632 -2.732 RESID 219 (A): H 8.540 8.540 8.406 0.134 RESID 223 (V): N 119.500 119.500 118.687 0.813 RESID 223 (V): H 7.900 7.900 8.132 -0.232 RESID 224 (A): N 116.800 116.800 122.640 -5.840 RESID 224 (A): H 9.020 9.020 8.378 0.642 RESID 226 (G): N 110.200 110.200 107.958 2.242 RESID 226 (G): H 7.700 7.700 7.418 0.282 RESID 227 (Q): N 118.700 118.700 118.350 0.350 RESID 227 (Q): H 8.170 8.170 8.358 -0.188 RESID 228 (V): N 117.900 117.900 118.832 -0.932 RESID 228 (V): H 8.900 8.900 8.993 -0.093 RESID 229 (N): N 121.900 121.900 126.249 -4.349 RESID 229 (N): H 8.900 8.900 9.232 -0.332 RESID 230 (G): N 103.600 103.600 100.215 3.385 RESID 230 (G): H 8.580 8.580 8.489 0.091 RESID 231 (R): N 119.300 119.300 119.825 -0.525 RESID 231 (R): H 7.950 7.950 7.589 0.361 RESID 233 (I): N 127.400 127.400 127.369 0.031 RESID 233 (I): H 8.250 8.250 8.360 -0.110 RESID 238 (A): N 119.900 119.900 122.066 -2.166 RESID 238 (A): H 8.610 8.610 8.202 0.408 RESID 239 (K): N 122.500 122.500 118.690 3.810 RESID 239 (K): H 8.180 8.180 7.954 0.226 RESID 241 (M): N 120.400 120.400 120.719 -0.319 RESID 241 (M): H 8.140 8.140 7.901 0.239 RESID 243 (G): N 106.400 106.400 107.914 -1.514 RESID 243 (G): H 8.740 8.740 8.204 0.536 RESID 254 (V): N 118.500 118.500 119.148 -0.648 RESID 254 (V): H 7.060 7.060 8.402 -1.342 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.989 -1.519 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.610 0.190 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.986 -1.286 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.297 -1.397 RESID 271 (R): H 7.550 7.550 7.741 -0.191 RESID 273 (E): N 119.200 119.200 120.705 -1.505 RESID 273 (E): H 7.470 7.470 7.794 -0.324 RESID 274 (L): N 115.700 115.700 118.593 -2.893 RESID 274 (L): H 6.990 6.990 7.677 -0.687 RESID 275 (I): N 122.000 122.000 118.921 3.079 RESID 275 (I): H 7.570 7.570 7.924 -0.354 RESID 276 (Q): N 116.600 116.600 118.765 -2.165 RESID 276 (Q): H 7.500 7.500 8.035 -0.535 RESID 279 (E): N 122.500 122.500 117.021 5.479 RESID 279 (E): H 10.010 10.010 8.856 1.154 RESID 280 (R): N 121.300 121.300 118.231 3.069 RESID 280 (R): H 8.500 8.500 7.471 1.029 RESID 284 (A): N 123.100 123.100 121.716 1.384 RESID 284 (A): H 8.510 8.510 8.260 0.250 RESID 291 (R): N 119.500 119.500 120.789 -1.289 RESID 291 (R): H 8.210 8.210 7.812 0.398 RESID 292 (F): N 115.500 115.500 117.232 -1.732 RESID 292 (F): H 8.570 8.570 7.764 0.806 RESID 293 (S): N 110.600 110.600 115.909 -5.309 RESID 293 (S): H 5.950 5.950 7.385 -1.435 RESID 299 (R): N 117.700 117.700 117.339 0.361 RESID 299 (R): H 8.260 8.260 8.290 -0.030 RESID 300 (I): N 122.000 122.000 120.209 1.791 RESID 300 (I): H 9.560 9.560 8.443 1.117 RESID 301 (L): N 131.900 131.900 128.510 3.390 RESID 301 (L): H 8.800 8.800 8.940 -0.140 RESID 302 (T): N 116.800 116.800 116.147 0.653 RESID 302 (T): H 8.680 8.680 8.819 -0.139 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.490 -0.100 RESID 306 (E): N 130.500 130.500 128.995 1.505 RESID 306 (E): H 7.720 7.720 8.321 -0.601 RESID 307 (F): N 130.200 130.200 128.935 1.265 RESID 307 (F): H 8.480 8.480 8.629 -0.149 RESID 308 (H): N 124.200 124.200 126.288 -2.088 RESID 308 (H): H 8.980 8.980 8.834 0.146 RESID 309 (G): N 102.900 102.900 103.452 -0.552 RESID 309 (G): H 8.360 8.360 8.225 0.135 RESID 310 (V): N 124.100 124.100 121.336 2.764 RESID 310 (V): H 7.500 7.500 7.249 0.251 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.595 -0.195 RESID 312 (L): N 128.800 128.800 126.151 2.649 RESID 312 (L): H 8.630 8.630 8.380 0.250 RESID 313 (K): N 125.100 125.100 121.584 3.516 RESID 313 (K): H 8.550 8.550 8.959 -0.409 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.917 -0.187 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.018 -0.428 RESID 316 (D): N 123.100 123.100 123.052 0.048 RESID 316 (D): H 8.960 8.960 8.351 0.609 RESID 317 (Q): N 119.300 119.300 121.615 -2.315 RESID 317 (Q): H 9.500 9.500 9.018 0.482 RESID 319 (L): N 131.600 131.600 130.552 1.048 RESID 319 (L): H 9.090 9.090 9.204 -0.114 RESID 320 (L): N 132.200 132.200 128.701 3.499 RESID 320 (L): H 8.860 8.860 7.954 0.906 RESID 323 (M): N 113.300 113.300 118.624 -5.324 RESID 323 (M): H 7.600 7.600 7.327 0.273 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.084 2.216 RESID 330 (R): H 8.630 8.630 8.145 0.485 RESID 332 (N): N 117.000 117.000 117.439 -0.439 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.606 -0.096 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.219 -0.019 RESID 336 (M): N 116.200 116.200 114.139 2.061 RESID 336 (M): H 8.750 8.750 8.065 0.685 RESID 338 (V): N 127.100 127.100 127.598 -0.498 RESID 338 (V): H 8.060 8.060 8.168 -0.108 RESID 339 (D): N 131.600 131.600 127.711 3.889 RESID 339 (D): H 10.090 10.090 8.844 1.246 RESID 340 (F): N 124.800 124.800 124.437 0.363 RESID 340 (F): H 9.520 9.520 8.736 0.784 RESID 341 (S): N 116.500 116.500 112.024 4.476 RESID 341 (S): H 8.670 8.670 7.939 0.731 RESID 342 (R): N 124.700 124.700 123.043 1.657 RESID 342 (R): H 7.170 7.170 7.543 -0.373 RESID 347 (H): N 121.900 121.900 120.838 1.062 RESID 347 (H): H 8.190 8.190 8.257 -0.067 RESID 356 (L): N 119.400 119.400 122.870 -3.470 RESID 356 (L): H 6.890 6.890 7.667 -0.777 RESID 360 (Q): N 118.500 118.500 119.675 -1.175 RESID 360 (Q): H 8.690 8.690 7.426 1.264 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.133 -0.003 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.636 -0.486 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.738 2.362 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.535 3.465 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.890 -0.000 RESID 394 (G): N 110.200 110.200 108.858 1.342 RESID 394 (G): H 6.690 6.690 7.966 -1.276 RESID 395 (I): N 125.600 125.600 120.778 4.822 RESID 395 (I): H 8.330 8.330 8.016 0.314 RESID 398 (G): N 103.000 103.000 107.677 -4.677 RESID 398 (G): H 8.500 8.500 8.443 0.057 RESID 400 (Q): N 126.200 126.200 126.265 -0.065 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.882 0.748 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.857 0.263 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.569 ----- ----- ----- ----- -0.141 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.700 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.338 RESID 35 (S): -0.014 ----- ----- ----- ----- 0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.234 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.291 ----- ----- ----- ----- -0.400 RESID 46 (Q): -2.250 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.036 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.252 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.563 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.395 ----- ----- ----- ----- -0.428 RESID 54 (V): -6.507 ----- ----- ----- ----- 0.502 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.394 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.014 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.119 ----- ----- ----- ----- 1.417 RESID 65 (A): -2.223 ----- ----- ----- ----- -0.275 RESID 66 (T): -6.254 ----- ----- ----- ----- -0.041 RESID 67 (R): -5.515 ----- ----- ----- ----- -0.877 RESID 68 (G): 2.676 ----- ----- ----- ----- 1.069 RESID 69 (Q): -1.048 ----- ----- ----- ----- 0.801 RESID 70 (L): -1.991 ----- ----- ----- ----- -1.426 RESID 73 (E): -4.568 ----- ----- ----- ----- -0.099 RESID 74 (A): -0.142 ----- ----- ----- ----- 0.350 RESID 78 (Y): -0.704 ----- ----- ----- ----- -0.204 RESID 83 (S): 5.706 ----- ----- ----- ----- 0.586 RESID 85 (C): -5.356 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.666 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.297 ----- ----- ----- ----- 0.362 RESID 109 (R): -0.414 ----- ----- ----- ----- -0.622 RESID 111 (F): 0.316 ----- ----- ----- ----- -0.570 RESID 126 (K): -1.310 ----- ----- ----- ----- -0.225 RESID 130 (R): 1.953 ----- ----- ----- ----- -0.470 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.511 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.953 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.310 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.340 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.882 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.092 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.109 RESID 216 (G): 0.126 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.732 ----- ----- ----- ----- 0.134 RESID 223 (V): 0.813 ----- ----- ----- ----- -0.232 RESID 224 (A): -5.840 ----- ----- ----- ----- 0.642 RESID 226 (G): 2.242 ----- ----- ----- ----- 0.282 RESID 227 (Q): 0.350 ----- ----- ----- ----- -0.188 RESID 228 (V): -0.932 ----- ----- ----- ----- -0.093 RESID 229 (N): -4.349 ----- ----- ----- ----- -0.332 RESID 230 (G): 3.385 ----- ----- ----- ----- 0.091 RESID 231 (R): -0.525 ----- ----- ----- ----- 0.361 RESID 233 (I): 0.031 ----- ----- ----- ----- -0.110 RESID 238 (A): -2.166 ----- ----- ----- ----- 0.408 RESID 239 (K): 3.810 ----- ----- ----- ----- 0.226 RESID 241 (M): -0.319 ----- ----- ----- ----- 0.239 RESID 243 (G): -1.514 ----- ----- ----- ----- 0.536 RESID 254 (V): -0.648 ----- ----- ----- ----- -1.342 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.519 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.190 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.286 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.397 ----- ----- ----- ----- -0.191 RESID 273 (E): -1.505 ----- ----- ----- ----- -0.324 RESID 274 (L): -2.893 ----- ----- ----- ----- -0.687 RESID 275 (I): 3.079 ----- ----- ----- ----- -0.354 RESID 276 (Q): -2.165 ----- ----- ----- ----- -0.535 RESID 279 (E): 5.479 ----- ----- ----- ----- 1.154 RESID 280 (R): 3.069 ----- ----- ----- ----- 1.029 RESID 284 (A): 1.384 ----- ----- ----- ----- 0.250 RESID 291 (R): -1.289 ----- ----- ----- ----- 0.398 RESID 292 (F): -1.732 ----- ----- ----- ----- 0.806 RESID 293 (S): -5.309 ----- ----- ----- ----- -1.435 RESID 299 (R): 0.361 ----- ----- ----- ----- -0.030 RESID 300 (I): 1.791 ----- ----- ----- ----- 1.117 RESID 301 (L): 3.390 ----- ----- ----- ----- -0.140 RESID 302 (T): 0.653 ----- ----- ----- ----- -0.139 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.100 RESID 306 (E): 1.505 ----- ----- ----- ----- -0.601 RESID 307 (F): 1.265 ----- ----- ----- ----- -0.149 RESID 308 (H): -2.088 ----- ----- ----- ----- 0.146 RESID 309 (G): -0.552 ----- ----- ----- ----- 0.135 RESID 310 (V): 2.764 ----- ----- ----- ----- 0.251 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.195 RESID 312 (L): 2.649 ----- ----- ----- ----- 0.250 RESID 313 (K): 3.516 ----- ----- ----- ----- -0.409 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.187 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.428 RESID 316 (D): 0.048 ----- ----- ----- ----- 0.609 RESID 317 (Q): -2.315 ----- ----- ----- ----- 0.482 RESID 319 (L): 1.048 ----- ----- ----- ----- -0.114 RESID 320 (L): 3.499 ----- ----- ----- ----- 0.906 RESID 323 (M): -5.324 ----- ----- ----- ----- 0.273 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.216 ----- ----- ----- ----- 0.485 RESID 332 (N): -0.439 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.096 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.019 RESID 336 (M): 2.061 ----- ----- ----- ----- 0.685 RESID 338 (V): -0.498 ----- ----- ----- ----- -0.108 RESID 339 (D): 3.889 ----- ----- ----- ----- 1.246 RESID 340 (F): 0.363 ----- ----- ----- ----- 0.784 RESID 341 (S): 4.476 ----- ----- ----- ----- 0.731 RESID 342 (R): 1.657 ----- ----- ----- ----- -0.373 RESID 347 (H): 1.062 ----- ----- ----- ----- -0.067 RESID 356 (L): -3.470 ----- ----- ----- ----- -0.777 RESID 360 (Q): -1.175 ----- ----- ----- ----- 1.264 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.003 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.486 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.362 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.465 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.000 RESID 394 (G): 1.342 ----- ----- ----- ----- -1.276 RESID 395 (I): 4.822 ----- ----- ----- ----- 0.314 RESID 398 (G): -4.677 ----- ----- ----- ----- 0.057 RESID 400 (Q): -0.065 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.748 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.263 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 173 Average Difference: -0.059 +/- 2.933 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: 0.608 ppm Count: 173 Average Difference: 0.026 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.234 0.166 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.313 4.387 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.285 -0.455 RESID 22 (L): N 119.300 119.300 119.788 -0.488 RESID 22 (L): H 7.140 7.140 7.318 -0.178 RESID 23 (V): N 120.900 120.900 120.676 0.224 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.818 0.382 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.388 -0.288 RESID 26 (F): N 125.200 125.200 123.458 1.742 RESID 26 (F): H 8.260 8.260 8.359 -0.099 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.519 -0.339 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 -0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.935 -1.235 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.491 -0.401 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.638 2.562 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.606 0.394 RESID 52 (D): H 8.040 8.040 8.468 -0.428 RESID 54 (V): N 114.000 114.000 120.507 -6.507 RESID 54 (V): H 8.530 8.530 8.029 0.501 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.315 -0.395 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.847 0.013 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.005 2.195 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.746 6.154 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.882 6.118 RESID 64 (I): H 10.360 10.360 8.944 1.416 RESID 65 (A): N 128.900 128.900 131.124 -2.224 RESID 65 (A): H 7.840 7.840 8.117 -0.277 RESID 66 (T): N 109.300 109.300 115.555 -6.255 RESID 66 (T): H 8.600 8.600 8.642 -0.042 RESID 67 (R): N 115.000 115.000 120.516 -5.516 RESID 67 (R): H 6.420 6.420 7.298 -0.878 RESID 68 (G): N 112.600 112.600 109.932 2.668 RESID 68 (G): H 10.340 10.340 9.268 1.072 RESID 69 (Q): N 120.100 120.100 121.125 -1.025 RESID 69 (Q): H 8.910 8.910 8.112 0.798 RESID 70 (L): N 117.400 117.400 119.223 -1.823 RESID 70 (L): H 6.410 6.410 7.837 -1.427 RESID 73 (E): N 115.100 115.100 119.658 -4.558 RESID 73 (E): H 7.780 7.780 7.851 -0.071 RESID 74 (A): N 121.500 121.500 121.399 0.101 RESID 74 (A): H 8.150 8.150 7.752 0.398 RESID 78 (Y): N 121.800 121.800 123.033 -1.233 RESID 78 (Y): H 7.350 7.350 7.616 -0.266 RESID 83 (S): N 127.400 127.400 121.695 5.705 RESID 83 (S): H 9.970 9.970 9.389 0.581 RESID 85 (C): N 111.600 111.600 116.956 -5.356 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.822 0.588 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.486 -0.666 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.934 9.266 RESID 107 (E): H 8.760 8.760 8.398 0.362 RESID 109 (R): N 119.400 119.400 119.358 0.042 RESID 109 (R): H 7.590 7.590 8.147 -0.557 RESID 111 (F): N 118.100 118.100 117.841 0.259 RESID 111 (F): H 7.130 7.130 7.730 -0.600 RESID 126 (K): N 119.200 119.200 120.310 -1.110 RESID 126 (K): H 7.220 7.220 7.459 -0.239 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.078 0.512 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.539 -0.309 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.224 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.297 3.203 RESID 168 (G): H 7.900 7.900 7.559 0.341 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.008 -0.468 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.371 0.129 RESID 216 (G): H 8.530 8.530 7.822 0.708 RESID 219 (A): N 118.900 118.900 121.637 -2.737 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.871 0.629 RESID 223 (V): H 7.900 7.900 8.132 -0.232 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.369 0.651 RESID 226 (G): N 110.200 110.200 107.849 2.351 RESID 226 (G): H 7.700 7.700 7.433 0.267 RESID 227 (Q): N 118.700 118.700 118.128 0.572 RESID 227 (Q): H 8.170 8.170 8.475 -0.305 RESID 228 (V): N 117.900 117.900 118.933 -1.033 RESID 228 (V): H 8.900 8.900 8.989 -0.089 RESID 229 (N): N 121.900 121.900 126.992 -5.092 RESID 229 (N): H 8.900 8.900 9.261 -0.361 RESID 230 (G): N 103.600 103.600 102.823 0.777 RESID 230 (G): H 8.580 8.580 8.446 0.134 RESID 231 (R): N 119.300 119.300 120.020 -0.720 RESID 231 (R): H 7.950 7.950 7.590 0.360 RESID 233 (I): N 127.400 127.400 127.385 0.015 RESID 233 (I): H 8.250 8.250 8.361 -0.111 RESID 238 (A): N 119.900 119.900 122.091 -2.191 RESID 238 (A): H 8.610 8.610 8.157 0.453 RESID 239 (K): N 122.500 122.500 118.689 3.811 RESID 239 (K): H 8.180 8.180 7.953 0.227 RESID 241 (M): N 120.400 120.400 120.693 -0.293 RESID 241 (M): H 8.140 8.140 7.904 0.236 RESID 243 (G): N 106.400 106.400 107.914 -1.514 RESID 243 (G): H 8.740 8.740 8.203 0.537 RESID 254 (V): N 118.500 118.500 119.149 -0.649 RESID 254 (V): H 7.060 7.060 8.403 -1.343 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.985 -1.285 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.296 -1.396 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.591 -2.891 RESID 274 (L): H 6.990 6.990 7.676 -0.686 RESID 275 (I): N 122.000 122.000 118.920 3.080 RESID 275 (I): H 7.570 7.570 7.923 -0.353 RESID 276 (Q): N 116.600 116.600 118.764 -2.164 RESID 276 (Q): H 7.500 7.500 8.034 -0.534 RESID 279 (E): N 122.500 122.500 117.602 4.898 RESID 279 (E): H 10.010 10.010 8.853 1.157 RESID 280 (R): N 121.300 121.300 118.236 3.064 RESID 280 (R): H 8.500 8.500 7.470 1.030 RESID 284 (A): N 123.100 123.100 121.712 1.388 RESID 284 (A): H 8.510 8.510 8.257 0.253 RESID 291 (R): N 119.500 119.500 120.787 -1.287 RESID 291 (R): H 8.210 8.210 7.810 0.400 RESID 292 (F): N 115.500 115.500 117.231 -1.731 RESID 292 (F): H 8.570 8.570 7.762 0.808 RESID 293 (S): N 110.600 110.600 115.909 -5.309 RESID 293 (S): H 5.950 5.950 7.385 -1.435 RESID 299 (R): N 117.700 117.700 117.341 0.359 RESID 299 (R): H 8.260 8.260 8.292 -0.032 RESID 300 (I): N 122.000 122.000 120.210 1.790 RESID 300 (I): H 9.560 9.560 8.445 1.115 RESID 301 (L): N 131.900 131.900 128.511 3.389 RESID 301 (L): H 8.800 8.800 8.940 -0.140 RESID 302 (T): N 116.800 116.800 116.148 0.652 RESID 302 (T): H 8.680 8.680 8.820 -0.140 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.490 -0.100 RESID 306 (E): N 130.500 130.500 128.995 1.505 RESID 306 (E): H 7.720 7.720 8.321 -0.601 RESID 307 (F): N 130.200 130.200 128.931 1.269 RESID 307 (F): H 8.480 8.480 8.631 -0.151 RESID 308 (H): N 124.200 124.200 126.287 -2.087 RESID 308 (H): H 8.980 8.980 8.835 0.145 RESID 309 (G): N 102.900 102.900 103.448 -0.548 RESID 309 (G): H 8.360 8.360 8.226 0.134 RESID 310 (V): N 124.100 124.100 121.336 2.764 RESID 310 (V): H 7.500 7.500 7.249 0.251 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.595 -0.195 RESID 312 (L): N 128.800 128.800 126.151 2.649 RESID 312 (L): H 8.630 8.630 8.380 0.250 RESID 313 (K): N 125.100 125.100 121.585 3.515 RESID 313 (K): H 8.550 8.550 8.959 -0.409 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.918 -0.188 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.019 -0.429 RESID 316 (D): N 123.100 123.100 123.052 0.048 RESID 316 (D): H 8.960 8.960 8.352 0.608 RESID 317 (Q): N 119.300 119.300 121.616 -2.316 RESID 317 (Q): H 9.500 9.500 9.019 0.481 RESID 319 (L): N 131.600 131.600 130.553 1.047 RESID 319 (L): H 9.090 9.090 9.205 -0.115 RESID 320 (L): N 132.200 132.200 128.703 3.497 RESID 320 (L): H 8.860 8.860 7.956 0.904 RESID 323 (M): N 113.300 113.300 119.681 -6.381 RESID 323 (M): H 7.600 7.600 7.463 0.137 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.084 2.216 RESID 330 (R): H 8.630 8.630 8.145 0.485 RESID 332 (N): N 117.000 117.000 117.438 -0.438 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.606 -0.096 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.218 -0.018 RESID 336 (M): N 116.200 116.200 114.138 2.062 RESID 336 (M): H 8.750 8.750 8.064 0.686 RESID 338 (V): N 127.100 127.100 127.597 -0.497 RESID 338 (V): H 8.060 8.060 8.167 -0.107 RESID 339 (D): N 131.600 131.600 127.709 3.891 RESID 339 (D): H 10.090 10.090 8.842 1.248 RESID 340 (F): N 124.800 124.800 124.436 0.364 RESID 340 (F): H 9.520 9.520 8.734 0.786 RESID 341 (S): N 116.500 116.500 112.022 4.478 RESID 341 (S): H 8.670 8.670 7.938 0.732 RESID 342 (R): N 124.700 124.700 123.042 1.658 RESID 342 (R): H 7.170 7.170 7.541 -0.371 RESID 347 (H): N 121.900 121.900 120.952 0.948 RESID 347 (H): H 8.190 8.190 8.254 -0.064 RESID 356 (L): N 119.400 119.400 121.960 -2.560 RESID 356 (L): H 6.890 6.890 7.458 -0.568 RESID 360 (Q): N 118.500 118.500 119.679 -1.179 RESID 360 (Q): H 8.690 8.690 7.466 1.224 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.635 -0.485 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.739 2.361 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.891 -0.001 RESID 394 (G): N 110.200 110.200 108.859 1.341 RESID 394 (G): H 6.690 6.690 7.967 -1.277 RESID 395 (I): N 125.600 125.600 120.780 4.820 RESID 395 (I): H 8.330 8.330 8.017 0.313 RESID 398 (G): N 103.000 103.000 107.678 -4.678 RESID 398 (G): H 8.500 8.500 8.444 0.056 RESID 400 (Q): N 126.200 126.200 126.266 -0.066 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.856 0.264 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.166 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.387 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.455 RESID 22 (L): -0.488 ----- ----- ----- ----- -0.178 RESID 23 (V): 0.224 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.382 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.288 RESID 26 (F): 1.742 ----- ----- ----- ----- -0.099 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.339 RESID 35 (S): -0.014 ----- ----- ----- ----- -0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.235 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.401 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.562 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.394 ----- ----- ----- ----- -0.428 RESID 54 (V): -6.507 ----- ----- ----- ----- 0.501 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.395 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.013 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.195 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.154 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.118 ----- ----- ----- ----- 1.416 RESID 65 (A): -2.224 ----- ----- ----- ----- -0.277 RESID 66 (T): -6.255 ----- ----- ----- ----- -0.042 RESID 67 (R): -5.516 ----- ----- ----- ----- -0.878 RESID 68 (G): 2.668 ----- ----- ----- ----- 1.072 RESID 69 (Q): -1.025 ----- ----- ----- ----- 0.798 RESID 70 (L): -1.823 ----- ----- ----- ----- -1.427 RESID 73 (E): -4.558 ----- ----- ----- ----- -0.071 RESID 74 (A): 0.101 ----- ----- ----- ----- 0.398 RESID 78 (Y): -1.233 ----- ----- ----- ----- -0.266 RESID 83 (S): 5.705 ----- ----- ----- ----- 0.581 RESID 85 (C): -5.356 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.588 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.666 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.266 ----- ----- ----- ----- 0.362 RESID 109 (R): 0.042 ----- ----- ----- ----- -0.557 RESID 111 (F): 0.259 ----- ----- ----- ----- -0.600 RESID 126 (K): -1.110 ----- ----- ----- ----- -0.239 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.512 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.309 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.203 ----- ----- ----- ----- 0.341 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.468 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.129 ----- ----- ----- ----- 0.708 RESID 219 (A): -2.737 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.629 ----- ----- ----- ----- -0.232 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.651 RESID 226 (G): 2.351 ----- ----- ----- ----- 0.267 RESID 227 (Q): 0.572 ----- ----- ----- ----- -0.305 RESID 228 (V): -1.033 ----- ----- ----- ----- -0.089 RESID 229 (N): -5.092 ----- ----- ----- ----- -0.361 RESID 230 (G): 0.777 ----- ----- ----- ----- 0.134 RESID 231 (R): -0.720 ----- ----- ----- ----- 0.360 RESID 233 (I): 0.015 ----- ----- ----- ----- -0.111 RESID 238 (A): -2.191 ----- ----- ----- ----- 0.453 RESID 239 (K): 3.811 ----- ----- ----- ----- 0.227 RESID 241 (M): -0.293 ----- ----- ----- ----- 0.236 RESID 243 (G): -1.514 ----- ----- ----- ----- 0.537 RESID 254 (V): -0.649 ----- ----- ----- ----- -1.343 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.285 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.396 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.891 ----- ----- ----- ----- -0.686 RESID 275 (I): 3.080 ----- ----- ----- ----- -0.353 RESID 276 (Q): -2.164 ----- ----- ----- ----- -0.534 RESID 279 (E): 4.898 ----- ----- ----- ----- 1.157 RESID 280 (R): 3.064 ----- ----- ----- ----- 1.030 RESID 284 (A): 1.388 ----- ----- ----- ----- 0.253 RESID 291 (R): -1.287 ----- ----- ----- ----- 0.400 RESID 292 (F): -1.731 ----- ----- ----- ----- 0.808 RESID 293 (S): -5.309 ----- ----- ----- ----- -1.435 RESID 299 (R): 0.359 ----- ----- ----- ----- -0.032 RESID 300 (I): 1.790 ----- ----- ----- ----- 1.115 RESID 301 (L): 3.389 ----- ----- ----- ----- -0.140 RESID 302 (T): 0.652 ----- ----- ----- ----- -0.140 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.100 RESID 306 (E): 1.505 ----- ----- ----- ----- -0.601 RESID 307 (F): 1.269 ----- ----- ----- ----- -0.151 RESID 308 (H): -2.087 ----- ----- ----- ----- 0.145 RESID 309 (G): -0.548 ----- ----- ----- ----- 0.134 RESID 310 (V): 2.764 ----- ----- ----- ----- 0.251 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.195 RESID 312 (L): 2.649 ----- ----- ----- ----- 0.250 RESID 313 (K): 3.515 ----- ----- ----- ----- -0.409 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.188 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.429 RESID 316 (D): 0.048 ----- ----- ----- ----- 0.608 RESID 317 (Q): -2.316 ----- ----- ----- ----- 0.481 RESID 319 (L): 1.047 ----- ----- ----- ----- -0.115 RESID 320 (L): 3.497 ----- ----- ----- ----- 0.904 RESID 323 (M): -6.381 ----- ----- ----- ----- 0.137 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.216 ----- ----- ----- ----- 0.485 RESID 332 (N): -0.438 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.096 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.018 RESID 336 (M): 2.062 ----- ----- ----- ----- 0.686 RESID 338 (V): -0.497 ----- ----- ----- ----- -0.107 RESID 339 (D): 3.891 ----- ----- ----- ----- 1.248 RESID 340 (F): 0.364 ----- ----- ----- ----- 0.786 RESID 341 (S): 4.478 ----- ----- ----- ----- 0.732 RESID 342 (R): 1.658 ----- ----- ----- ----- -0.371 RESID 347 (H): 0.948 ----- ----- ----- ----- -0.064 RESID 356 (L): -2.560 ----- ----- ----- ----- -0.568 RESID 360 (Q): -1.179 ----- ----- ----- ----- 1.224 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.485 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.361 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.001 RESID 394 (G): 1.341 ----- ----- ----- ----- -1.277 RESID 395 (I): 4.820 ----- ----- ----- ----- 0.313 RESID 398 (G): -4.678 ----- ----- ----- ----- 0.056 RESID 400 (Q): -0.066 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.264 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 173 Average Difference: -0.036 +/- 2.930 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: 0.607 ppm Count: 173 Average Difference: 0.026 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.147 -3.247 RESID 17 (H): H 7.620 7.620 7.773 -0.153 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.241 -0.641 RESID 30 (N): H 6.670 6.670 7.372 -0.702 RESID 34 (L): N 120.200 120.200 122.732 -2.532 RESID 34 (L): H 7.180 7.180 7.520 -0.340 RESID 35 (S): N 114.900 114.900 114.915 -0.015 RESID 35 (S): H 8.540 8.540 8.541 -0.001 RESID 36 (A): N 124.900 124.900 123.017 1.883 RESID 36 (A): H 7.770 7.770 7.354 0.416 RESID 37 (G): N 110.000 110.000 105.259 4.741 RESID 37 (G): H 7.370 7.370 7.338 0.032 RESID 39 (Q): N 122.900 122.900 117.737 5.163 RESID 39 (Q): H 7.700 7.700 8.940 -1.240 RESID 40 (E): N 121.500 121.500 119.587 1.913 RESID 40 (E): H 9.850 9.850 8.295 1.555 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.492 -0.402 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.638 2.562 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.605 0.395 RESID 52 (D): H 8.040 8.040 8.467 -0.427 RESID 54 (V): N 114.000 114.000 120.506 -6.506 RESID 54 (V): H 8.530 8.530 8.027 0.503 RESID 55 (W): N 123.300 123.300 123.109 0.191 RESID 55 (W): H 8.920 8.920 9.314 -0.394 RESID 56 (T): N 120.300 120.300 122.418 -2.118 RESID 56 (T): H 7.860 7.860 7.845 0.015 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.722 -0.292 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.851 0.249 RESID 64 (I): N 126.000 126.000 119.880 6.120 RESID 64 (I): H 10.360 10.360 8.942 1.418 RESID 65 (A): N 128.900 128.900 131.121 -2.221 RESID 65 (A): H 7.840 7.840 8.113 -0.273 RESID 66 (T): N 109.300 109.300 115.553 -6.253 RESID 66 (T): H 8.600 8.600 8.640 -0.040 RESID 67 (R): N 115.000 115.000 120.515 -5.515 RESID 67 (R): H 6.420 6.420 7.296 -0.876 RESID 68 (G): N 112.600 112.600 109.937 2.663 RESID 68 (G): H 10.340 10.340 9.269 1.071 RESID 69 (Q): N 120.100 120.100 121.129 -1.029 RESID 69 (Q): H 8.910 8.910 8.114 0.796 RESID 70 (L): N 117.400 117.400 119.224 -1.824 RESID 70 (L): H 6.410 6.410 7.836 -1.426 RESID 73 (E): N 115.100 115.100 119.602 -4.502 RESID 73 (E): H 7.780 7.780 7.837 -0.057 RESID 74 (A): N 121.500 121.500 121.395 0.105 RESID 74 (A): H 8.150 8.150 7.744 0.406 RESID 78 (Y): N 121.800 121.800 122.772 -0.972 RESID 78 (Y): H 7.350 7.350 7.745 -0.395 RESID 83 (S): N 127.400 127.400 121.704 5.696 RESID 83 (S): H 9.970 9.970 9.388 0.582 RESID 85 (C): N 111.600 111.600 116.954 -5.354 RESID 85 (C): H 5.690 5.690 7.942 -2.252 RESID 90 (R): N 124.800 124.800 127.215 -2.415 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.130 0.170 RESID 91 (E): H 9.340 9.340 8.565 0.775 RESID 92 (A): N 123.600 123.600 122.329 1.271 RESID 92 (A): H 7.120 7.120 8.611 -1.491 RESID 93 (G): N 104.600 104.600 106.350 -1.750 RESID 93 (G): H 7.350 7.350 7.721 -0.371 RESID 95 (A): N 120.400 120.400 121.640 -1.240 RESID 95 (A): H 6.820 6.820 7.484 -0.664 RESID 96 (Y): N 121.800 121.800 120.712 1.088 RESID 96 (Y): H 7.300 7.300 7.412 -0.112 RESID 107 (E): N 128.200 128.200 118.863 9.337 RESID 107 (E): H 8.760 8.760 8.412 0.348 RESID 109 (R): N 119.400 119.400 119.876 -0.476 RESID 109 (R): H 7.590 7.590 8.201 -0.611 RESID 111 (F): N 118.100 118.100 117.908 0.192 RESID 111 (F): H 7.130 7.130 7.765 -0.635 RESID 126 (K): N 119.200 119.200 120.309 -1.109 RESID 126 (K): H 7.220 7.220 7.459 -0.239 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.248 0.072 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.079 0.511 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.877 -0.397 RESID 145 (Q): N 114.300 114.300 118.179 -3.879 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.892 -1.402 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.833 -0.953 RESID 148 (C): N 110.800 110.800 115.358 -4.558 RESID 148 (C): H 8.230 8.230 8.541 -0.311 RESID 149 (N): N 120.100 120.100 121.073 -0.973 RESID 149 (N): H 9.130 9.130 9.073 0.057 RESID 150 (F): N 124.300 124.300 125.444 -1.144 RESID 150 (F): H 9.280 9.280 8.074 1.206 RESID 151 (T): N 109.000 109.000 110.574 -1.574 RESID 151 (T): H 7.180 7.180 8.227 -1.047 RESID 152 (E): N 119.000 119.000 120.519 -1.519 RESID 152 (E): H 6.250 6.250 7.791 -1.541 RESID 153 (D): N 115.000 115.000 117.734 -2.734 RESID 153 (D): H 8.580 8.580 8.370 0.210 RESID 154 (Y): N 116.500 116.500 118.353 -1.853 RESID 154 (Y): H 7.160 7.160 7.636 -0.476 RESID 156 (E): N 106.900 106.900 117.008 -10.108 RESID 156 (E): H 7.570 7.570 7.727 -0.157 RESID 163 (F): N 121.800 121.800 121.927 -0.127 RESID 163 (F): H 7.950 7.950 7.471 0.479 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.560 0.340 RESID 169 (L): N 122.800 122.800 119.997 2.803 RESID 169 (L): H 8.490 8.490 8.079 0.411 RESID 171 (E): N 123.500 123.500 123.464 0.036 RESID 171 (E): H 8.790 8.790 9.026 -0.236 RESID 172 (E): N 120.500 120.500 118.333 2.167 RESID 172 (E): H 9.410 9.410 8.557 0.853 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.642 -0.092 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.126 4.274 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.667 -2.467 RESID 209 (E): H 7.690 7.690 7.683 0.007 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.149 -0.109 RESID 216 (G): N 111.500 111.500 111.371 0.129 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.639 -2.739 RESID 219 (A): H 8.540 8.540 8.408 0.132 RESID 223 (V): N 119.500 119.500 118.875 0.625 RESID 223 (V): H 7.900 7.900 8.134 -0.234 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.370 0.650 RESID 226 (G): N 110.200 110.200 107.953 2.247 RESID 226 (G): H 7.700 7.700 7.409 0.291 RESID 227 (Q): N 118.700 118.700 118.247 0.453 RESID 227 (Q): H 8.170 8.170 8.353 -0.183 RESID 228 (V): N 117.900 117.900 118.817 -0.917 RESID 228 (V): H 8.900 8.900 9.007 -0.107 RESID 229 (N): N 121.900 121.900 127.041 -5.141 RESID 229 (N): H 8.900 8.900 9.147 -0.247 RESID 230 (G): N 103.600 103.600 101.742 1.858 RESID 230 (G): H 8.580 8.580 8.413 0.167 RESID 231 (R): N 119.300 119.300 120.012 -0.712 RESID 231 (R): H 7.950 7.950 7.592 0.358 RESID 233 (I): N 127.400 127.400 127.437 -0.037 RESID 233 (I): H 8.250 8.250 8.356 -0.106 RESID 238 (A): N 119.900 119.900 122.098 -2.198 RESID 238 (A): H 8.610 8.610 8.164 0.446 RESID 239 (K): N 122.500 122.500 118.693 3.807 RESID 239 (K): H 8.180 8.180 7.958 0.222 RESID 241 (M): N 120.400 120.400 120.698 -0.298 RESID 241 (M): H 8.140 8.140 7.912 0.228 RESID 243 (G): N 106.400 106.400 107.915 -1.515 RESID 243 (G): H 8.740 8.740 8.205 0.535 RESID 254 (V): N 118.500 118.500 119.155 -0.655 RESID 254 (V): H 7.060 7.060 8.409 -1.349 RESID 260 (S): N 109.100 109.100 114.993 -5.893 RESID 260 (S): H 7.030 7.030 7.733 -0.703 RESID 261 (M): N 118.900 118.900 119.931 -1.031 RESID 261 (M): H 6.470 6.470 7.994 -1.524 RESID 266 (K): N 116.400 116.400 116.354 0.046 RESID 266 (K): H 7.260 7.260 7.287 -0.027 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.984 -1.284 RESID 269 (E): H 8.990 8.990 8.586 0.404 RESID 271 (R): N 117.900 117.900 119.295 -1.395 RESID 271 (R): H 7.550 7.550 7.739 -0.189 RESID 273 (E): N 119.200 119.200 120.702 -1.502 RESID 273 (E): H 7.470 7.470 7.791 -0.321 RESID 274 (L): N 115.700 115.700 118.589 -2.889 RESID 274 (L): H 6.990 6.990 7.673 -0.683 RESID 275 (I): N 122.000 122.000 118.918 3.082 RESID 275 (I): H 7.570 7.570 7.922 -0.352 RESID 276 (Q): N 116.600 116.600 118.763 -2.163 RESID 276 (Q): H 7.500 7.500 8.033 -0.533 RESID 279 (E): N 122.500 122.500 117.600 4.900 RESID 279 (E): H 10.010 10.010 8.852 1.158 RESID 280 (R): N 121.300 121.300 118.233 3.067 RESID 280 (R): H 8.500 8.500 7.468 1.032 RESID 284 (A): N 123.100 123.100 121.697 1.403 RESID 284 (A): H 8.510 8.510 8.246 0.264 RESID 291 (R): N 119.500 119.500 120.790 -1.290 RESID 291 (R): H 8.210 8.210 7.799 0.411 RESID 292 (F): N 115.500 115.500 117.256 -1.756 RESID 292 (F): H 8.570 8.570 7.790 0.780 RESID 293 (S): N 110.600 110.600 115.959 -5.359 RESID 293 (S): H 5.950 5.950 7.432 -1.482 RESID 299 (R): N 117.700 117.700 117.337 0.363 RESID 299 (R): H 8.260 8.260 8.288 -0.028 RESID 300 (I): N 122.000 122.000 120.207 1.793 RESID 300 (I): H 9.560 9.560 8.442 1.118 RESID 301 (L): N 131.900 131.900 128.508 3.392 RESID 301 (L): H 8.800 8.800 8.938 -0.138 RESID 302 (T): N 116.800 116.800 116.144 0.656 RESID 302 (T): H 8.680 8.680 8.815 -0.135 RESID 303 (S): N 112.900 112.900 115.372 -2.472 RESID 303 (S): H 7.500 7.500 7.483 0.017 RESID 304 (D): N 121.800 121.800 121.110 0.690 RESID 304 (D): H 8.500 8.500 8.589 -0.089 RESID 305 (Y): N 126.500 126.500 123.408 3.092 RESID 305 (Y): H 8.390 8.390 8.486 -0.096 RESID 306 (E): N 130.500 130.500 128.993 1.507 RESID 306 (E): H 7.720 7.720 8.319 -0.599 RESID 307 (F): N 130.200 130.200 128.930 1.270 RESID 307 (F): H 8.480 8.480 8.629 -0.149 RESID 308 (H): N 124.200 124.200 126.286 -2.086 RESID 308 (H): H 8.980 8.980 8.834 0.146 RESID 309 (G): N 102.900 102.900 103.447 -0.547 RESID 309 (G): H 8.360 8.360 8.225 0.135 RESID 310 (V): N 124.100 124.100 121.335 2.765 RESID 310 (V): H 7.500 7.500 7.248 0.252 RESID 311 (Q): N 126.400 126.400 125.160 1.240 RESID 311 (Q): H 8.400 8.400 8.594 -0.194 RESID 312 (L): N 128.800 128.800 126.150 2.650 RESID 312 (L): H 8.630 8.630 8.378 0.252 RESID 313 (K): N 125.100 125.100 121.583 3.517 RESID 313 (K): H 8.550 8.550 8.957 -0.407 RESID 314 (K): N 122.300 122.300 126.444 -4.144 RESID 314 (K): H 8.730 8.730 8.916 -0.186 RESID 315 (G): N 117.700 117.700 115.305 2.395 RESID 315 (G): H 8.590 8.590 9.017 -0.426 RESID 316 (D): N 123.100 123.100 123.050 0.050 RESID 316 (D): H 8.960 8.960 8.350 0.610 RESID 317 (Q): N 119.300 119.300 121.614 -2.314 RESID 317 (Q): H 9.500 9.500 9.017 0.483 RESID 319 (L): N 131.600 131.600 130.550 1.050 RESID 319 (L): H 9.090 9.090 9.202 -0.112 RESID 320 (L): N 132.200 132.200 128.697 3.503 RESID 320 (L): H 8.860 8.860 7.950 0.910 RESID 323 (M): N 113.300 113.300 118.626 -5.326 RESID 323 (M): H 7.600 7.600 7.329 0.271 RESID 329 (E): N 132.500 132.500 127.063 5.437 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.002 2.298 RESID 330 (R): H 8.630 8.630 8.144 0.486 RESID 332 (N): N 117.000 117.000 117.702 -0.702 RESID 332 (N): H 7.830 7.830 8.145 -0.315 RESID 333 (A): N 124.700 124.700 125.332 -0.632 RESID 333 (A): H 8.510 8.510 8.602 -0.092 RESID 334 (C): N 123.200 123.200 118.640 4.560 RESID 334 (C): H 9.200 9.200 9.215 -0.015 RESID 336 (M): N 116.200 116.200 114.134 2.066 RESID 336 (M): H 8.750 8.750 8.060 0.690 RESID 338 (V): N 127.100 127.100 127.589 -0.489 RESID 338 (V): H 8.060 8.060 8.160 -0.100 RESID 339 (D): N 131.600 131.600 127.694 3.906 RESID 339 (D): H 10.090 10.090 8.823 1.267 RESID 340 (F): N 124.800 124.800 124.421 0.379 RESID 340 (F): H 9.520 9.520 8.722 0.798 RESID 341 (S): N 116.500 116.500 112.009 4.491 RESID 341 (S): H 8.670 8.670 7.926 0.744 RESID 342 (R): N 124.700 124.700 123.031 1.669 RESID 342 (R): H 7.170 7.170 7.520 -0.350 RESID 347 (H): N 121.900 121.900 120.088 1.812 RESID 347 (H): H 8.190 8.190 8.636 -0.446 RESID 356 (L): N 119.400 119.400 121.184 -1.784 RESID 356 (L): H 6.890 6.890 7.488 -0.598 RESID 360 (Q): N 118.500 118.500 119.659 -1.159 RESID 360 (Q): H 8.690 8.690 7.411 1.279 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.133 -0.003 RESID 381 (F): N 119.400 119.400 119.209 0.191 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.344 -2.744 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.855 1.145 RESID 384 (A): H 8.150 8.150 8.637 -0.487 RESID 387 (A): N 124.100 124.100 123.898 0.202 RESID 387 (A): H 7.580 7.580 7.668 -0.088 RESID 388 (Q): N 123.000 123.000 121.729 1.271 RESID 388 (Q): H 8.410 8.410 8.487 -0.077 RESID 389 (I): N 127.100 127.100 124.740 2.360 RESID 389 (I): H 8.580 8.580 8.526 0.054 RESID 390 (Q): N 130.000 130.000 126.538 3.462 RESID 390 (Q): H 9.520 9.520 8.787 0.733 RESID 391 (H): N 125.800 125.800 121.400 4.400 RESID 391 (H): H 9.010 9.010 8.655 0.355 RESID 392 (K): N 119.200 119.200 119.580 -0.380 RESID 392 (K): H 8.890 8.890 8.894 -0.004 RESID 394 (G): N 110.200 110.200 108.860 1.340 RESID 394 (G): H 6.690 6.690 7.969 -1.279 RESID 395 (I): N 125.600 125.600 120.780 4.820 RESID 395 (I): H 8.330 8.330 8.017 0.313 RESID 398 (G): N 103.000 103.000 107.684 -4.684 RESID 398 (G): H 8.500 8.500 8.448 0.052 RESID 400 (Q): N 126.200 126.200 126.269 -0.069 RESID 400 (Q): H 8.900 8.900 8.841 0.059 RESID 401 (A): N 117.600 117.600 117.671 -0.071 RESID 401 (A): H 7.290 7.290 7.813 -0.523 RESID 402 (L): N 119.900 119.900 121.747 -1.847 RESID 402 (L): H 8.620 8.620 8.612 0.008 RESID 405 (V): N 114.400 114.400 113.899 0.501 RESID 405 (V): H 9.210 9.210 9.016 0.194 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.882 0.748 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.857 0.263 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.247 ----- ----- ----- ----- -0.153 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.641 ----- ----- ----- ----- -0.702 RESID 34 (L): -2.532 ----- ----- ----- ----- -0.340 RESID 35 (S): -0.015 ----- ----- ----- ----- -0.001 RESID 36 (A): 1.883 ----- ----- ----- ----- 0.416 RESID 37 (G): 4.741 ----- ----- ----- ----- 0.032 RESID 39 (Q): 5.163 ----- ----- ----- ----- -1.240 RESID 40 (E): 1.913 ----- ----- ----- ----- 1.555 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.402 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.562 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.395 ----- ----- ----- ----- -0.427 RESID 54 (V): -6.506 ----- ----- ----- ----- 0.503 RESID 55 (W): 0.191 ----- ----- ----- ----- -0.394 RESID 56 (T): -2.118 ----- ----- ----- ----- 0.015 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.292 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.249 RESID 64 (I): 6.120 ----- ----- ----- ----- 1.418 RESID 65 (A): -2.221 ----- ----- ----- ----- -0.273 RESID 66 (T): -6.253 ----- ----- ----- ----- -0.040 RESID 67 (R): -5.515 ----- ----- ----- ----- -0.876 RESID 68 (G): 2.663 ----- ----- ----- ----- 1.071 RESID 69 (Q): -1.029 ----- ----- ----- ----- 0.796 RESID 70 (L): -1.824 ----- ----- ----- ----- -1.426 RESID 73 (E): -4.502 ----- ----- ----- ----- -0.057 RESID 74 (A): 0.105 ----- ----- ----- ----- 0.406 RESID 78 (Y): -0.972 ----- ----- ----- ----- -0.395 RESID 83 (S): 5.696 ----- ----- ----- ----- 0.582 RESID 85 (C): -5.354 ----- ----- ----- ----- -2.252 RESID 90 (R): -2.415 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.170 ----- ----- ----- ----- 0.775 RESID 92 (A): 1.271 ----- ----- ----- ----- -1.491 RESID 93 (G): -1.750 ----- ----- ----- ----- -0.371 RESID 95 (A): -1.240 ----- ----- ----- ----- -0.664 RESID 96 (Y): 1.088 ----- ----- ----- ----- -0.112 RESID 107 (E): 9.337 ----- ----- ----- ----- 0.348 RESID 109 (R): -0.476 ----- ----- ----- ----- -0.611 RESID 111 (F): 0.192 ----- ----- ----- ----- -0.635 RESID 126 (K): -1.109 ----- ----- ----- ----- -0.239 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.072 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.511 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.397 RESID 145 (Q): -3.879 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.402 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.953 RESID 148 (C): -4.558 ----- ----- ----- ----- -0.311 RESID 149 (N): -0.973 ----- ----- ----- ----- 0.057 RESID 150 (F): -1.144 ----- ----- ----- ----- 1.206 RESID 151 (T): -1.574 ----- ----- ----- ----- -1.047 RESID 152 (E): -1.519 ----- ----- ----- ----- -1.541 RESID 153 (D): -2.734 ----- ----- ----- ----- 0.210 RESID 154 (Y): -1.853 ----- ----- ----- ----- -0.476 RESID 156 (E): -10.108 ----- ----- ----- ----- -0.157 RESID 163 (F): -0.127 ----- ----- ----- ----- 0.479 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.340 RESID 169 (L): 2.803 ----- ----- ----- ----- 0.411 RESID 171 (E): 0.036 ----- ----- ----- ----- -0.236 RESID 172 (E): 2.167 ----- ----- ----- ----- 0.853 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.092 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.274 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.467 ----- ----- ----- ----- 0.007 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.109 RESID 216 (G): 0.129 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.739 ----- ----- ----- ----- 0.132 RESID 223 (V): 0.625 ----- ----- ----- ----- -0.234 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.650 RESID 226 (G): 2.247 ----- ----- ----- ----- 0.291 RESID 227 (Q): 0.453 ----- ----- ----- ----- -0.183 RESID 228 (V): -0.917 ----- ----- ----- ----- -0.107 RESID 229 (N): -5.141 ----- ----- ----- ----- -0.247 RESID 230 (G): 1.858 ----- ----- ----- ----- 0.167 RESID 231 (R): -0.712 ----- ----- ----- ----- 0.358 RESID 233 (I): -0.037 ----- ----- ----- ----- -0.106 RESID 238 (A): -2.198 ----- ----- ----- ----- 0.446 RESID 239 (K): 3.807 ----- ----- ----- ----- 0.222 RESID 241 (M): -0.298 ----- ----- ----- ----- 0.228 RESID 243 (G): -1.515 ----- ----- ----- ----- 0.535 RESID 254 (V): -0.655 ----- ----- ----- ----- -1.349 RESID 260 (S): -5.893 ----- ----- ----- ----- -0.703 RESID 261 (M): -1.031 ----- ----- ----- ----- -1.524 RESID 266 (K): 0.046 ----- ----- ----- ----- -0.027 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.284 ----- ----- ----- ----- 0.404 RESID 271 (R): -1.395 ----- ----- ----- ----- -0.189 RESID 273 (E): -1.502 ----- ----- ----- ----- -0.321 RESID 274 (L): -2.889 ----- ----- ----- ----- -0.683 RESID 275 (I): 3.082 ----- ----- ----- ----- -0.352 RESID 276 (Q): -2.163 ----- ----- ----- ----- -0.533 RESID 279 (E): 4.900 ----- ----- ----- ----- 1.158 RESID 280 (R): 3.067 ----- ----- ----- ----- 1.032 RESID 284 (A): 1.403 ----- ----- ----- ----- 0.264 RESID 291 (R): -1.290 ----- ----- ----- ----- 0.411 RESID 292 (F): -1.756 ----- ----- ----- ----- 0.780 RESID 293 (S): -5.359 ----- ----- ----- ----- -1.482 RESID 299 (R): 0.363 ----- ----- ----- ----- -0.028 RESID 300 (I): 1.793 ----- ----- ----- ----- 1.118 RESID 301 (L): 3.392 ----- ----- ----- ----- -0.138 RESID 302 (T): 0.656 ----- ----- ----- ----- -0.135 RESID 303 (S): -2.472 ----- ----- ----- ----- 0.017 RESID 304 (D): 0.690 ----- ----- ----- ----- -0.089 RESID 305 (Y): 3.092 ----- ----- ----- ----- -0.096 RESID 306 (E): 1.507 ----- ----- ----- ----- -0.599 RESID 307 (F): 1.270 ----- ----- ----- ----- -0.149 RESID 308 (H): -2.086 ----- ----- ----- ----- 0.146 RESID 309 (G): -0.547 ----- ----- ----- ----- 0.135 RESID 310 (V): 2.765 ----- ----- ----- ----- 0.252 RESID 311 (Q): 1.240 ----- ----- ----- ----- -0.194 RESID 312 (L): 2.650 ----- ----- ----- ----- 0.252 RESID 313 (K): 3.517 ----- ----- ----- ----- -0.407 RESID 314 (K): -4.144 ----- ----- ----- ----- -0.186 RESID 315 (G): 2.395 ----- ----- ----- ----- -0.426 RESID 316 (D): 0.050 ----- ----- ----- ----- 0.610 RESID 317 (Q): -2.314 ----- ----- ----- ----- 0.483 RESID 319 (L): 1.050 ----- ----- ----- ----- -0.112 RESID 320 (L): 3.503 ----- ----- ----- ----- 0.910 RESID 323 (M): -5.326 ----- ----- ----- ----- 0.271 RESID 329 (E): 5.437 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.298 ----- ----- ----- ----- 0.486 RESID 332 (N): -0.702 ----- ----- ----- ----- -0.315 RESID 333 (A): -0.632 ----- ----- ----- ----- -0.092 RESID 334 (C): 4.560 ----- ----- ----- ----- -0.015 RESID 336 (M): 2.066 ----- ----- ----- ----- 0.690 RESID 338 (V): -0.489 ----- ----- ----- ----- -0.100 RESID 339 (D): 3.906 ----- ----- ----- ----- 1.267 RESID 340 (F): 0.379 ----- ----- ----- ----- 0.798 RESID 341 (S): 4.491 ----- ----- ----- ----- 0.744 RESID 342 (R): 1.669 ----- ----- ----- ----- -0.350 RESID 347 (H): 1.812 ----- ----- ----- ----- -0.446 RESID 356 (L): -1.784 ----- ----- ----- ----- -0.598 RESID 360 (Q): -1.159 ----- ----- ----- ----- 1.279 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.003 RESID 381 (F): 0.191 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.744 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.145 ----- ----- ----- ----- -0.487 RESID 387 (A): 0.202 ----- ----- ----- ----- -0.088 RESID 388 (Q): 1.271 ----- ----- ----- ----- -0.077 RESID 389 (I): 2.360 ----- ----- ----- ----- 0.054 RESID 390 (Q): 3.462 ----- ----- ----- ----- 0.733 RESID 391 (H): 4.400 ----- ----- ----- ----- 0.355 RESID 392 (K): -0.380 ----- ----- ----- ----- -0.004 RESID 394 (G): 1.340 ----- ----- ----- ----- -1.279 RESID 395 (I): 4.820 ----- ----- ----- ----- 0.313 RESID 398 (G): -4.684 ----- ----- ----- ----- 0.052 RESID 400 (Q): -0.069 ----- ----- ----- ----- 0.059 RESID 401 (A): -0.071 ----- ----- ----- ----- -0.523 RESID 402 (L): -1.847 ----- ----- ----- ----- 0.008 RESID 405 (V): 0.501 ----- ----- ----- ----- 0.194 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.748 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.263 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 173 Average Difference: -0.054 +/- 2.921 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: 0.610 ppm Count: 173 Average Difference: 0.027 +/- 0.612 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.234 0.166 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.313 4.387 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.676 0.224 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.388 -0.288 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.518 -0.338 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.934 -1.234 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.709 3.291 RESID 44 (V): H 7.090 7.090 7.490 -0.400 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.638 2.562 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.606 0.394 RESID 52 (D): H 8.040 8.040 8.468 -0.428 RESID 54 (V): N 114.000 114.000 120.507 -6.507 RESID 54 (V): H 8.530 8.530 8.028 0.502 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.314 -0.394 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.846 0.014 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.746 6.154 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.882 6.118 RESID 64 (I): H 10.360 10.360 8.944 1.416 RESID 65 (A): N 128.900 128.900 131.123 -2.223 RESID 65 (A): H 7.840 7.840 8.116 -0.276 RESID 66 (T): N 109.300 109.300 115.554 -6.254 RESID 66 (T): H 8.600 8.600 8.642 -0.042 RESID 67 (R): N 115.000 115.000 120.516 -5.516 RESID 67 (R): H 6.420 6.420 7.298 -0.878 RESID 68 (G): N 112.600 112.600 109.877 2.723 RESID 68 (G): H 10.340 10.340 9.266 1.074 RESID 69 (Q): N 120.100 120.100 121.300 -1.200 RESID 69 (Q): H 8.910 8.910 8.218 0.692 RESID 70 (L): N 117.400 117.400 119.131 -1.731 RESID 70 (L): H 6.410 6.410 7.828 -1.418 RESID 73 (E): N 115.100 115.100 119.781 -4.681 RESID 73 (E): H 7.780 7.780 7.880 -0.100 RESID 74 (A): N 121.500 121.500 121.621 -0.121 RESID 74 (A): H 8.150 8.150 7.805 0.345 RESID 78 (Y): N 121.800 121.800 122.656 -0.856 RESID 78 (Y): H 7.350 7.350 7.647 -0.297 RESID 83 (S): N 127.400 127.400 121.694 5.706 RESID 83 (S): H 9.970 9.970 9.385 0.585 RESID 85 (C): N 111.600 111.600 116.957 -5.357 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.822 0.588 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.642 -1.242 RESID 95 (A): H 6.820 6.820 7.486 -0.666 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.415 -0.115 RESID 107 (E): N 128.200 128.200 118.886 9.314 RESID 107 (E): H 8.760 8.760 8.394 0.366 RESID 109 (R): N 119.400 119.400 119.211 0.189 RESID 109 (R): H 7.590 7.590 8.234 -0.644 RESID 111 (F): N 118.100 118.100 117.848 0.252 RESID 111 (F): H 7.130 7.130 7.701 -0.571 RESID 126 (K): N 119.200 119.200 120.511 -1.311 RESID 126 (K): H 7.220 7.220 7.445 -0.225 RESID 130 (R): N 121.500 121.500 119.547 1.953 RESID 130 (R): H 7.790 7.790 8.260 -0.470 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.078 0.512 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.540 -0.310 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.224 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.559 0.341 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.374 0.126 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.631 -2.731 RESID 219 (A): H 8.540 8.540 8.406 0.134 RESID 223 (V): N 119.500 119.500 118.686 0.814 RESID 223 (V): H 7.900 7.900 8.131 -0.231 RESID 224 (A): N 116.800 116.800 122.639 -5.839 RESID 224 (A): H 9.020 9.020 8.378 0.642 RESID 226 (G): N 110.200 110.200 107.947 2.253 RESID 226 (G): H 7.700 7.700 7.419 0.281 RESID 227 (Q): N 118.700 118.700 118.326 0.374 RESID 227 (Q): H 8.170 8.170 8.371 -0.201 RESID 228 (V): N 117.900 117.900 118.815 -0.915 RESID 228 (V): H 8.900 8.900 8.990 -0.090 RESID 229 (N): N 121.900 121.900 126.243 -4.343 RESID 229 (N): H 8.900 8.900 9.230 -0.330 RESID 230 (G): N 103.600 103.600 100.254 3.346 RESID 230 (G): H 8.580 8.580 8.486 0.094 RESID 231 (R): N 119.300 119.300 119.824 -0.524 RESID 231 (R): H 7.950 7.950 7.588 0.362 RESID 233 (I): N 127.400 127.400 127.369 0.031 RESID 233 (I): H 8.250 8.250 8.359 -0.109 RESID 238 (A): N 119.900 119.900 122.066 -2.166 RESID 238 (A): H 8.610 8.610 8.201 0.409 RESID 239 (K): N 122.500 122.500 118.690 3.810 RESID 239 (K): H 8.180 8.180 7.954 0.226 RESID 241 (M): N 120.400 120.400 120.718 -0.318 RESID 241 (M): H 8.140 8.140 7.900 0.240 RESID 243 (G): N 106.400 106.400 107.914 -1.514 RESID 243 (G): H 8.740 8.740 8.203 0.537 RESID 254 (V): N 118.500 118.500 119.148 -0.648 RESID 254 (V): H 7.060 7.060 8.403 -1.343 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.610 0.190 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.986 -1.286 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.297 -1.397 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.592 -2.892 RESID 274 (L): H 6.990 6.990 7.676 -0.686 RESID 275 (I): N 122.000 122.000 118.920 3.080 RESID 275 (I): H 7.570 7.570 7.923 -0.353 RESID 276 (Q): N 116.600 116.600 118.764 -2.164 RESID 276 (Q): H 7.500 7.500 8.035 -0.535 RESID 279 (E): N 122.500 122.500 117.021 5.479 RESID 279 (E): H 10.010 10.010 8.855 1.155 RESID 280 (R): N 121.300 121.300 118.230 3.070 RESID 280 (R): H 8.500 8.500 7.470 1.030 RESID 284 (A): N 123.100 123.100 121.714 1.386 RESID 284 (A): H 8.510 8.510 8.258 0.252 RESID 291 (R): N 119.500 119.500 120.790 -1.290 RESID 291 (R): H 8.210 8.210 7.813 0.397 RESID 292 (F): N 115.500 115.500 117.232 -1.732 RESID 292 (F): H 8.570 8.570 7.764 0.806 RESID 293 (S): N 110.600 110.600 115.909 -5.309 RESID 293 (S): H 5.950 5.950 7.385 -1.435 RESID 299 (R): N 117.700 117.700 117.339 0.361 RESID 299 (R): H 8.260 8.260 8.290 -0.030 RESID 300 (I): N 122.000 122.000 120.209 1.791 RESID 300 (I): H 9.560 9.560 8.443 1.117 RESID 301 (L): N 131.900 131.900 128.510 3.390 RESID 301 (L): H 8.800 8.800 8.940 -0.140 RESID 302 (T): N 116.800 116.800 116.147 0.653 RESID 302 (T): H 8.680 8.680 8.819 -0.139 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.490 -0.100 RESID 306 (E): N 130.500 130.500 128.995 1.505 RESID 306 (E): H 7.720 7.720 8.321 -0.601 RESID 307 (F): N 130.200 130.200 128.931 1.269 RESID 307 (F): H 8.480 8.480 8.630 -0.150 RESID 308 (H): N 124.200 124.200 126.289 -2.089 RESID 308 (H): H 8.980 8.980 8.835 0.145 RESID 309 (G): N 102.900 102.900 103.452 -0.552 RESID 309 (G): H 8.360 8.360 8.226 0.134 RESID 310 (V): N 124.100 124.100 121.336 2.764 RESID 310 (V): H 7.500 7.500 7.249 0.251 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.595 -0.195 RESID 312 (L): N 128.800 128.800 126.151 2.649 RESID 312 (L): H 8.630 8.630 8.380 0.250 RESID 313 (K): N 125.100 125.100 121.584 3.516 RESID 313 (K): H 8.550 8.550 8.959 -0.409 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.917 -0.187 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.018 -0.428 RESID 316 (D): N 123.100 123.100 123.052 0.048 RESID 316 (D): H 8.960 8.960 8.351 0.609 RESID 317 (Q): N 119.300 119.300 121.615 -2.315 RESID 317 (Q): H 9.500 9.500 9.018 0.482 RESID 319 (L): N 131.600 131.600 130.552 1.048 RESID 319 (L): H 9.090 9.090 9.204 -0.114 RESID 320 (L): N 132.200 132.200 128.702 3.498 RESID 320 (L): H 8.860 8.860 7.955 0.905 RESID 323 (M): N 113.300 113.300 118.624 -5.324 RESID 323 (M): H 7.600 7.600 7.328 0.272 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.084 2.216 RESID 330 (R): H 8.630 8.630 8.145 0.485 RESID 332 (N): N 117.000 117.000 117.437 -0.437 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.606 -0.096 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.219 -0.019 RESID 336 (M): N 116.200 116.200 114.139 2.061 RESID 336 (M): H 8.750 8.750 8.064 0.686 RESID 338 (V): N 127.100 127.100 127.598 -0.498 RESID 338 (V): H 8.060 8.060 8.167 -0.107 RESID 339 (D): N 131.600 131.600 127.710 3.890 RESID 339 (D): H 10.090 10.090 8.843 1.247 RESID 340 (F): N 124.800 124.800 124.437 0.363 RESID 340 (F): H 9.520 9.520 8.735 0.785 RESID 341 (S): N 116.500 116.500 112.023 4.477 RESID 341 (S): H 8.670 8.670 7.939 0.731 RESID 342 (R): N 124.700 124.700 123.043 1.657 RESID 342 (R): H 7.170 7.170 7.542 -0.372 RESID 347 (H): N 121.900 121.900 121.038 0.862 RESID 347 (H): H 8.190 8.190 8.251 -0.061 RESID 356 (L): N 119.400 119.400 121.447 -2.047 RESID 356 (L): H 6.890 6.890 7.559 -0.669 RESID 360 (Q): N 118.500 118.500 119.728 -1.228 RESID 360 (Q): H 8.690 8.690 7.467 1.223 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.636 -0.486 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.738 2.362 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.890 -0.000 RESID 394 (G): N 110.200 110.200 108.858 1.342 RESID 394 (G): H 6.690 6.690 7.966 -1.276 RESID 395 (I): N 125.600 125.600 120.779 4.821 RESID 395 (I): H 8.330 8.330 8.016 0.314 RESID 398 (G): N 103.000 103.000 107.678 -4.678 RESID 398 (G): H 8.500 8.500 8.443 0.057 RESID 400 (Q): N 126.200 126.200 126.265 -0.065 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.856 0.264 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.166 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.387 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.224 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.288 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.338 RESID 35 (S): -0.014 ----- ----- ----- ----- 0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.234 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.291 ----- ----- ----- ----- -0.400 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.562 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.394 ----- ----- ----- ----- -0.428 RESID 54 (V): -6.507 ----- ----- ----- ----- 0.502 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.394 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.014 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.154 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.118 ----- ----- ----- ----- 1.416 RESID 65 (A): -2.223 ----- ----- ----- ----- -0.276 RESID 66 (T): -6.254 ----- ----- ----- ----- -0.042 RESID 67 (R): -5.516 ----- ----- ----- ----- -0.878 RESID 68 (G): 2.723 ----- ----- ----- ----- 1.074 RESID 69 (Q): -1.200 ----- ----- ----- ----- 0.692 RESID 70 (L): -1.731 ----- ----- ----- ----- -1.418 RESID 73 (E): -4.681 ----- ----- ----- ----- -0.100 RESID 74 (A): -0.121 ----- ----- ----- ----- 0.345 RESID 78 (Y): -0.856 ----- ----- ----- ----- -0.297 RESID 83 (S): 5.706 ----- ----- ----- ----- 0.585 RESID 85 (C): -5.357 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.588 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.242 ----- ----- ----- ----- -0.666 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.115 RESID 107 (E): 9.314 ----- ----- ----- ----- 0.366 RESID 109 (R): 0.189 ----- ----- ----- ----- -0.644 RESID 111 (F): 0.252 ----- ----- ----- ----- -0.571 RESID 126 (K): -1.311 ----- ----- ----- ----- -0.225 RESID 130 (R): 1.953 ----- ----- ----- ----- -0.470 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.512 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.310 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.341 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.126 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.731 ----- ----- ----- ----- 0.134 RESID 223 (V): 0.814 ----- ----- ----- ----- -0.231 RESID 224 (A): -5.839 ----- ----- ----- ----- 0.642 RESID 226 (G): 2.253 ----- ----- ----- ----- 0.281 RESID 227 (Q): 0.374 ----- ----- ----- ----- -0.201 RESID 228 (V): -0.915 ----- ----- ----- ----- -0.090 RESID 229 (N): -4.343 ----- ----- ----- ----- -0.330 RESID 230 (G): 3.346 ----- ----- ----- ----- 0.094 RESID 231 (R): -0.524 ----- ----- ----- ----- 0.362 RESID 233 (I): 0.031 ----- ----- ----- ----- -0.109 RESID 238 (A): -2.166 ----- ----- ----- ----- 0.409 RESID 239 (K): 3.810 ----- ----- ----- ----- 0.226 RESID 241 (M): -0.318 ----- ----- ----- ----- 0.240 RESID 243 (G): -1.514 ----- ----- ----- ----- 0.537 RESID 254 (V): -0.648 ----- ----- ----- ----- -1.343 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.190 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.286 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.397 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.892 ----- ----- ----- ----- -0.686 RESID 275 (I): 3.080 ----- ----- ----- ----- -0.353 RESID 276 (Q): -2.164 ----- ----- ----- ----- -0.535 RESID 279 (E): 5.479 ----- ----- ----- ----- 1.155 RESID 280 (R): 3.070 ----- ----- ----- ----- 1.030 RESID 284 (A): 1.386 ----- ----- ----- ----- 0.252 RESID 291 (R): -1.290 ----- ----- ----- ----- 0.397 RESID 292 (F): -1.732 ----- ----- ----- ----- 0.806 RESID 293 (S): -5.309 ----- ----- ----- ----- -1.435 RESID 299 (R): 0.361 ----- ----- ----- ----- -0.030 RESID 300 (I): 1.791 ----- ----- ----- ----- 1.117 RESID 301 (L): 3.390 ----- ----- ----- ----- -0.140 RESID 302 (T): 0.653 ----- ----- ----- ----- -0.139 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.100 RESID 306 (E): 1.505 ----- ----- ----- ----- -0.601 RESID 307 (F): 1.269 ----- ----- ----- ----- -0.150 RESID 308 (H): -2.089 ----- ----- ----- ----- 0.145 RESID 309 (G): -0.552 ----- ----- ----- ----- 0.134 RESID 310 (V): 2.764 ----- ----- ----- ----- 0.251 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.195 RESID 312 (L): 2.649 ----- ----- ----- ----- 0.250 RESID 313 (K): 3.516 ----- ----- ----- ----- -0.409 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.187 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.428 RESID 316 (D): 0.048 ----- ----- ----- ----- 0.609 RESID 317 (Q): -2.315 ----- ----- ----- ----- 0.482 RESID 319 (L): 1.048 ----- ----- ----- ----- -0.114 RESID 320 (L): 3.498 ----- ----- ----- ----- 0.905 RESID 323 (M): -5.324 ----- ----- ----- ----- 0.272 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.216 ----- ----- ----- ----- 0.485 RESID 332 (N): -0.437 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.096 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.019 RESID 336 (M): 2.061 ----- ----- ----- ----- 0.686 RESID 338 (V): -0.498 ----- ----- ----- ----- -0.107 RESID 339 (D): 3.890 ----- ----- ----- ----- 1.247 RESID 340 (F): 0.363 ----- ----- ----- ----- 0.785 RESID 341 (S): 4.477 ----- ----- ----- ----- 0.731 RESID 342 (R): 1.657 ----- ----- ----- ----- -0.372 RESID 347 (H): 0.862 ----- ----- ----- ----- -0.061 RESID 356 (L): -2.047 ----- ----- ----- ----- -0.669 RESID 360 (Q): -1.228 ----- ----- ----- ----- 1.223 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.486 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.362 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.000 RESID 394 (G): 1.342 ----- ----- ----- ----- -1.276 RESID 395 (I): 4.821 ----- ----- ----- ----- 0.314 RESID 398 (G): -4.678 ----- ----- ----- ----- 0.057 RESID 400 (Q): -0.065 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.264 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 173 Average Difference: -0.069 +/- 2.925 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: 0.607 ppm Count: 173 Average Difference: 0.027 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.147 -3.247 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.436 -0.236 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.401 -0.321 RESID 24 (F): N 133.900 133.900 128.588 5.312 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.535 -2.935 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.241 -0.641 RESID 30 (N): H 6.670 6.670 7.372 -0.702 RESID 34 (L): N 120.200 120.200 122.732 -2.532 RESID 34 (L): H 7.180 7.180 7.520 -0.340 RESID 35 (S): N 114.900 114.900 114.916 -0.016 RESID 35 (S): H 8.540 8.540 8.542 -0.002 RESID 36 (A): N 124.900 124.900 123.017 1.883 RESID 36 (A): H 7.770 7.770 7.354 0.416 RESID 37 (G): N 110.000 110.000 105.259 4.741 RESID 37 (G): H 7.370 7.370 7.338 0.032 RESID 39 (Q): N 122.900 122.900 117.738 5.162 RESID 39 (Q): H 7.700 7.700 8.941 -1.241 RESID 40 (E): N 121.500 121.500 119.588 1.912 RESID 40 (E): H 9.850 9.850 8.296 1.554 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.492 -0.402 RESID 46 (Q): N 112.500 112.500 114.750 -2.250 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.536 -0.036 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.300 -2.300 RESID 48 (S): H 8.560 8.560 8.812 -0.252 RESID 49 (N): N 116.900 116.900 117.472 -0.572 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.637 2.563 RESID 50 (V): H 7.700 7.700 7.501 0.199 RESID 52 (D): N 118.000 118.000 117.602 0.398 RESID 52 (D): H 8.040 8.040 8.464 -0.424 RESID 54 (V): N 114.000 114.000 120.505 -6.505 RESID 54 (V): H 8.530 8.530 8.026 0.504 RESID 55 (W): N 123.300 123.300 123.109 0.191 RESID 55 (W): H 8.920 8.920 9.313 -0.393 RESID 56 (T): N 120.300 120.300 122.418 -2.118 RESID 56 (T): H 7.860 7.860 7.845 0.015 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.851 0.249 RESID 64 (I): N 126.000 126.000 119.879 6.121 RESID 64 (I): H 10.360 10.360 8.942 1.418 RESID 65 (A): N 128.900 128.900 131.120 -2.220 RESID 65 (A): H 7.840 7.840 8.112 -0.272 RESID 66 (T): N 109.300 109.300 115.551 -6.251 RESID 66 (T): H 8.600 8.600 8.638 -0.038 RESID 67 (R): N 115.000 115.000 120.513 -5.513 RESID 67 (R): H 6.420 6.420 7.294 -0.874 RESID 68 (G): N 112.600 112.600 109.936 2.664 RESID 68 (G): H 10.340 10.340 9.269 1.071 RESID 69 (Q): N 120.100 120.100 121.127 -1.027 RESID 69 (Q): H 8.910 8.910 8.113 0.797 RESID 70 (L): N 117.400 117.400 119.222 -1.822 RESID 70 (L): H 6.410 6.410 7.838 -1.428 RESID 73 (E): N 115.100 115.100 119.610 -4.510 RESID 73 (E): H 7.780 7.780 7.835 -0.055 RESID 74 (A): N 121.500 121.500 121.386 0.114 RESID 74 (A): H 8.150 8.150 7.738 0.412 RESID 78 (Y): N 121.800 121.800 122.374 -0.574 RESID 78 (Y): H 7.350 7.350 7.503 -0.153 RESID 83 (S): N 127.400 127.400 121.692 5.708 RESID 83 (S): H 9.970 9.970 9.386 0.584 RESID 85 (C): N 111.600 111.600 116.953 -5.353 RESID 85 (C): H 5.690 5.690 7.941 -2.251 RESID 90 (R): N 124.800 124.800 127.215 -2.415 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.130 0.170 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.329 1.271 RESID 92 (A): H 7.120 7.120 8.611 -1.491 RESID 93 (G): N 104.600 104.600 106.351 -1.751 RESID 93 (G): H 7.350 7.350 7.722 -0.372 RESID 95 (A): N 120.400 120.400 121.640 -1.240 RESID 95 (A): H 6.820 6.820 7.484 -0.664 RESID 96 (Y): N 121.800 121.800 120.712 1.088 RESID 96 (Y): H 7.300 7.300 7.412 -0.112 RESID 107 (E): N 128.200 128.200 119.012 9.188 RESID 107 (E): H 8.760 8.760 8.404 0.356 RESID 109 (R): N 119.400 119.400 118.993 0.407 RESID 109 (R): H 7.590 7.590 8.176 -0.586 RESID 111 (F): N 118.100 118.100 117.875 0.225 RESID 111 (F): H 7.130 7.130 7.763 -0.633 RESID 126 (K): N 119.200 119.200 120.312 -1.112 RESID 126 (K): H 7.220 7.220 7.459 -0.239 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.248 0.072 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.079 0.511 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.877 -0.397 RESID 145 (Q): N 114.300 114.300 118.179 -3.879 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.892 -1.402 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.833 -0.953 RESID 148 (C): N 110.800 110.800 115.358 -4.558 RESID 148 (C): H 8.230 8.230 8.541 -0.311 RESID 149 (N): N 120.100 120.100 121.073 -0.973 RESID 149 (N): H 9.130 9.130 9.073 0.057 RESID 150 (F): N 124.300 124.300 125.444 -1.144 RESID 150 (F): H 9.280 9.280 8.074 1.206 RESID 151 (T): N 109.000 109.000 110.574 -1.574 RESID 151 (T): H 7.180 7.180 8.227 -1.047 RESID 152 (E): N 119.000 119.000 120.519 -1.519 RESID 152 (E): H 6.250 6.250 7.791 -1.541 RESID 153 (D): N 115.000 115.000 117.734 -2.734 RESID 153 (D): H 8.580 8.580 8.370 0.210 RESID 154 (Y): N 116.500 116.500 118.354 -1.854 RESID 154 (Y): H 7.160 7.160 7.636 -0.476 RESID 156 (E): N 106.900 106.900 117.008 -10.108 RESID 156 (E): H 7.570 7.570 7.728 -0.158 RESID 163 (F): N 121.800 121.800 121.927 -0.127 RESID 163 (F): H 7.950 7.950 7.471 0.479 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.560 0.340 RESID 169 (L): N 122.800 122.800 119.997 2.803 RESID 169 (L): H 8.490 8.490 8.079 0.411 RESID 171 (E): N 123.500 123.500 123.464 0.036 RESID 171 (E): H 8.790 8.790 9.026 -0.236 RESID 172 (E): N 120.500 120.500 118.333 2.167 RESID 172 (E): H 9.410 9.410 8.557 0.853 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.235 0.255 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.642 -0.092 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.126 4.274 RESID 200 (L): H 7.850 7.850 7.636 0.214 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.374 0.126 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.638 -2.738 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.796 0.704 RESID 223 (V): H 7.900 7.900 8.129 -0.229 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.369 0.651 RESID 226 (G): N 110.200 110.200 107.869 2.331 RESID 226 (G): H 7.700 7.700 7.423 0.277 RESID 227 (Q): N 118.700 118.700 118.165 0.535 RESID 227 (Q): H 8.170 8.170 8.452 -0.282 RESID 228 (V): N 117.900 117.900 118.757 -0.857 RESID 228 (V): H 8.900 8.900 8.983 -0.083 RESID 229 (N): N 121.900 121.900 126.714 -4.814 RESID 229 (N): H 8.900 8.900 9.136 -0.236 RESID 230 (G): N 103.600 103.600 101.655 1.945 RESID 230 (G): H 8.580 8.580 8.386 0.194 RESID 231 (R): N 119.300 119.300 119.882 -0.582 RESID 231 (R): H 7.950 7.950 7.584 0.366 RESID 233 (I): N 127.400 127.400 127.400 0.000 RESID 233 (I): H 8.250 8.250 8.352 -0.102 RESID 238 (A): N 119.900 119.900 122.098 -2.198 RESID 238 (A): H 8.610 8.610 8.164 0.446 RESID 239 (K): N 122.500 122.500 118.693 3.807 RESID 239 (K): H 8.180 8.180 7.957 0.223 RESID 241 (M): N 120.400 120.400 120.698 -0.298 RESID 241 (M): H 8.140 8.140 7.911 0.229 RESID 243 (G): N 106.400 106.400 107.915 -1.515 RESID 243 (G): H 8.740 8.740 8.205 0.535 RESID 254 (V): N 118.500 118.500 119.156 -0.656 RESID 254 (V): H 7.060 7.060 8.410 -1.350 RESID 260 (S): N 109.100 109.100 114.993 -5.893 RESID 260 (S): H 7.030 7.030 7.733 -0.703 RESID 261 (M): N 118.900 118.900 119.931 -1.031 RESID 261 (M): H 6.470 6.470 7.994 -1.524 RESID 266 (K): N 116.400 116.400 116.354 0.046 RESID 266 (K): H 7.260 7.260 7.287 -0.027 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.984 -1.284 RESID 269 (E): H 8.990 8.990 8.585 0.405 RESID 271 (R): N 117.900 117.900 119.294 -1.394 RESID 271 (R): H 7.550 7.550 7.738 -0.188 RESID 273 (E): N 119.200 119.200 120.701 -1.501 RESID 273 (E): H 7.470 7.470 7.790 -0.320 RESID 274 (L): N 115.700 115.700 118.589 -2.889 RESID 274 (L): H 6.990 6.990 7.673 -0.683 RESID 275 (I): N 122.000 122.000 118.918 3.082 RESID 275 (I): H 7.570 7.570 7.921 -0.351 RESID 276 (Q): N 116.600 116.600 118.763 -2.163 RESID 276 (Q): H 7.500 7.500 8.032 -0.532 RESID 279 (E): N 122.500 122.500 117.424 5.076 RESID 279 (E): H 10.010 10.010 8.849 1.161 RESID 280 (R): N 121.300 121.300 118.223 3.077 RESID 280 (R): H 8.500 8.500 7.469 1.031 RESID 284 (A): N 123.100 123.100 121.686 1.414 RESID 284 (A): H 8.510 8.510 8.245 0.265 RESID 291 (R): N 119.500 119.500 120.794 -1.294 RESID 291 (R): H 8.210 8.210 7.802 0.408 RESID 292 (F): N 115.500 115.500 117.258 -1.758 RESID 292 (F): H 8.570 8.570 7.792 0.778 RESID 293 (S): N 110.600 110.600 115.963 -5.363 RESID 293 (S): H 5.950 5.950 7.435 -1.485 RESID 299 (R): N 117.700 117.700 117.336 0.364 RESID 299 (R): H 8.260 8.260 8.287 -0.027 RESID 300 (I): N 122.000 122.000 120.207 1.793 RESID 300 (I): H 9.560 9.560 8.441 1.119 RESID 301 (L): N 131.900 131.900 128.508 3.392 RESID 301 (L): H 8.800 8.800 8.938 -0.138 RESID 302 (T): N 116.800 116.800 116.146 0.654 RESID 302 (T): H 8.680 8.680 8.818 -0.138 RESID 303 (S): N 112.900 112.900 115.374 -2.474 RESID 303 (S): H 7.500 7.500 7.486 0.014 RESID 304 (D): N 121.800 121.800 121.111 0.689 RESID 304 (D): H 8.500 8.500 8.590 -0.090 RESID 305 (Y): N 126.500 126.500 123.410 3.090 RESID 305 (Y): H 8.390 8.390 8.489 -0.099 RESID 306 (E): N 130.500 130.500 128.993 1.507 RESID 306 (E): H 7.720 7.720 8.319 -0.599 RESID 307 (F): N 130.200 130.200 128.936 1.264 RESID 307 (F): H 8.480 8.480 8.628 -0.148 RESID 308 (H): N 124.200 124.200 126.291 -2.091 RESID 308 (H): H 8.980 8.980 8.826 0.154 RESID 309 (G): N 102.900 102.900 103.442 -0.542 RESID 309 (G): H 8.360 8.360 8.227 0.133 RESID 310 (V): N 124.100 124.100 121.335 2.765 RESID 310 (V): H 7.500 7.500 7.248 0.252 RESID 311 (Q): N 126.400 126.400 125.160 1.240 RESID 311 (Q): H 8.400 8.400 8.594 -0.194 RESID 312 (L): N 128.800 128.800 126.150 2.650 RESID 312 (L): H 8.630 8.630 8.378 0.252 RESID 313 (K): N 125.100 125.100 121.583 3.517 RESID 313 (K): H 8.550 8.550 8.958 -0.408 RESID 314 (K): N 122.300 122.300 126.445 -4.145 RESID 314 (K): H 8.730 8.730 8.917 -0.187 RESID 315 (G): N 117.700 117.700 115.306 2.394 RESID 315 (G): H 8.590 8.590 9.017 -0.427 RESID 316 (D): N 123.100 123.100 123.050 0.050 RESID 316 (D): H 8.960 8.960 8.350 0.610 RESID 317 (Q): N 119.300 119.300 121.614 -2.314 RESID 317 (Q): H 9.500 9.500 9.017 0.483 RESID 319 (L): N 131.600 131.600 130.550 1.050 RESID 319 (L): H 9.090 9.090 9.202 -0.112 RESID 320 (L): N 132.200 132.200 128.697 3.503 RESID 320 (L): H 8.860 8.860 7.950 0.910 RESID 323 (M): N 113.300 113.300 118.629 -5.329 RESID 323 (M): H 7.600 7.600 7.330 0.270 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.081 2.219 RESID 330 (R): H 8.630 8.630 8.141 0.489 RESID 332 (N): N 117.000 117.000 117.467 -0.467 RESID 332 (N): H 7.830 7.830 8.159 -0.329 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.602 -0.092 RESID 334 (C): N 123.200 123.200 118.640 4.560 RESID 334 (C): H 9.200 9.200 9.215 -0.015 RESID 336 (M): N 116.200 116.200 114.134 2.066 RESID 336 (M): H 8.750 8.750 8.060 0.690 RESID 338 (V): N 127.100 127.100 127.589 -0.489 RESID 338 (V): H 8.060 8.060 8.160 -0.100 RESID 339 (D): N 131.600 131.600 127.693 3.907 RESID 339 (D): H 10.090 10.090 8.822 1.268 RESID 340 (F): N 124.800 124.800 124.420 0.380 RESID 340 (F): H 9.520 9.520 8.721 0.799 RESID 341 (S): N 116.500 116.500 112.007 4.493 RESID 341 (S): H 8.670 8.670 7.924 0.746 RESID 342 (R): N 124.700 124.700 123.029 1.671 RESID 342 (R): H 7.170 7.170 7.519 -0.349 RESID 347 (H): N 121.900 121.900 121.273 0.627 RESID 347 (H): H 8.190 8.190 8.811 -0.621 RESID 356 (L): N 119.400 119.400 121.963 -2.563 RESID 356 (L): H 6.890 6.890 7.444 -0.554 RESID 360 (Q): N 118.500 118.500 119.611 -1.111 RESID 360 (Q): H 8.690 8.690 7.435 1.255 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.344 -2.744 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.855 1.145 RESID 384 (A): H 8.150 8.150 8.637 -0.487 RESID 387 (A): N 124.100 124.100 123.898 0.202 RESID 387 (A): H 7.580 7.580 7.668 -0.088 RESID 388 (Q): N 123.000 123.000 121.729 1.271 RESID 388 (Q): H 8.410 8.410 8.487 -0.077 RESID 389 (I): N 127.100 127.100 124.740 2.360 RESID 389 (I): H 8.580 8.580 8.526 0.054 RESID 390 (Q): N 130.000 130.000 126.538 3.462 RESID 390 (Q): H 9.520 9.520 8.787 0.733 RESID 391 (H): N 125.800 125.800 121.400 4.400 RESID 391 (H): H 9.010 9.010 8.655 0.355 RESID 392 (K): N 119.200 119.200 119.581 -0.381 RESID 392 (K): H 8.890 8.890 8.895 -0.005 RESID 394 (G): N 110.200 110.200 108.861 1.339 RESID 394 (G): H 6.690 6.690 7.970 -1.280 RESID 395 (I): N 125.600 125.600 120.781 4.819 RESID 395 (I): H 8.330 8.330 8.018 0.312 RESID 398 (G): N 103.000 103.000 107.685 -4.685 RESID 398 (G): H 8.500 8.500 8.449 0.051 RESID 400 (Q): N 126.200 126.200 126.269 -0.069 RESID 400 (Q): H 8.900 8.900 8.842 0.058 RESID 401 (A): N 117.600 117.600 117.671 -0.071 RESID 401 (A): H 7.290 7.290 7.813 -0.523 RESID 402 (L): N 119.900 119.900 121.747 -1.847 RESID 402 (L): H 8.620 8.620 8.613 0.007 RESID 405 (V): N 114.400 114.400 113.899 0.501 RESID 405 (V): H 9.210 9.210 9.016 0.194 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.882 0.748 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.857 0.263 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.247 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.236 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.321 RESID 24 (F): 5.312 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.935 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.641 ----- ----- ----- ----- -0.702 RESID 34 (L): -2.532 ----- ----- ----- ----- -0.340 RESID 35 (S): -0.016 ----- ----- ----- ----- -0.002 RESID 36 (A): 1.883 ----- ----- ----- ----- 0.416 RESID 37 (G): 4.741 ----- ----- ----- ----- 0.032 RESID 39 (Q): 5.162 ----- ----- ----- ----- -1.241 RESID 40 (E): 1.912 ----- ----- ----- ----- 1.554 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.402 RESID 46 (Q): -2.250 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.036 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.300 ----- ----- ----- ----- -0.252 RESID 49 (N): -0.572 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.563 ----- ----- ----- ----- 0.199 RESID 52 (D): 0.398 ----- ----- ----- ----- -0.424 RESID 54 (V): -6.505 ----- ----- ----- ----- 0.504 RESID 55 (W): 0.191 ----- ----- ----- ----- -0.393 RESID 56 (T): -2.118 ----- ----- ----- ----- 0.015 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.249 RESID 64 (I): 6.121 ----- ----- ----- ----- 1.418 RESID 65 (A): -2.220 ----- ----- ----- ----- -0.272 RESID 66 (T): -6.251 ----- ----- ----- ----- -0.038 RESID 67 (R): -5.513 ----- ----- ----- ----- -0.874 RESID 68 (G): 2.664 ----- ----- ----- ----- 1.071 RESID 69 (Q): -1.027 ----- ----- ----- ----- 0.797 RESID 70 (L): -1.822 ----- ----- ----- ----- -1.428 RESID 73 (E): -4.510 ----- ----- ----- ----- -0.055 RESID 74 (A): 0.114 ----- ----- ----- ----- 0.412 RESID 78 (Y): -0.574 ----- ----- ----- ----- -0.153 RESID 83 (S): 5.708 ----- ----- ----- ----- 0.584 RESID 85 (C): -5.353 ----- ----- ----- ----- -2.251 RESID 90 (R): -2.415 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.170 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.271 ----- ----- ----- ----- -1.491 RESID 93 (G): -1.751 ----- ----- ----- ----- -0.372 RESID 95 (A): -1.240 ----- ----- ----- ----- -0.664 RESID 96 (Y): 1.088 ----- ----- ----- ----- -0.112 RESID 107 (E): 9.188 ----- ----- ----- ----- 0.356 RESID 109 (R): 0.407 ----- ----- ----- ----- -0.586 RESID 111 (F): 0.225 ----- ----- ----- ----- -0.633 RESID 126 (K): -1.112 ----- ----- ----- ----- -0.239 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.072 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.511 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.397 RESID 145 (Q): -3.879 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.402 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.953 RESID 148 (C): -4.558 ----- ----- ----- ----- -0.311 RESID 149 (N): -0.973 ----- ----- ----- ----- 0.057 RESID 150 (F): -1.144 ----- ----- ----- ----- 1.206 RESID 151 (T): -1.574 ----- ----- ----- ----- -1.047 RESID 152 (E): -1.519 ----- ----- ----- ----- -1.541 RESID 153 (D): -2.734 ----- ----- ----- ----- 0.210 RESID 154 (Y): -1.854 ----- ----- ----- ----- -0.476 RESID 156 (E): -10.108 ----- ----- ----- ----- -0.158 RESID 163 (F): -0.127 ----- ----- ----- ----- 0.479 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.340 RESID 169 (L): 2.803 ----- ----- ----- ----- 0.411 RESID 171 (E): 0.036 ----- ----- ----- ----- -0.236 RESID 172 (E): 2.167 ----- ----- ----- ----- 0.853 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.255 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.092 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.274 ----- ----- ----- ----- 0.214 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.126 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.738 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.704 ----- ----- ----- ----- -0.229 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.651 RESID 226 (G): 2.331 ----- ----- ----- ----- 0.277 RESID 227 (Q): 0.535 ----- ----- ----- ----- -0.282 RESID 228 (V): -0.857 ----- ----- ----- ----- -0.083 RESID 229 (N): -4.814 ----- ----- ----- ----- -0.236 RESID 230 (G): 1.945 ----- ----- ----- ----- 0.194 RESID 231 (R): -0.582 ----- ----- ----- ----- 0.366 RESID 233 (I): 0.000 ----- ----- ----- ----- -0.102 RESID 238 (A): -2.198 ----- ----- ----- ----- 0.446 RESID 239 (K): 3.807 ----- ----- ----- ----- 0.223 RESID 241 (M): -0.298 ----- ----- ----- ----- 0.229 RESID 243 (G): -1.515 ----- ----- ----- ----- 0.535 RESID 254 (V): -0.656 ----- ----- ----- ----- -1.350 RESID 260 (S): -5.893 ----- ----- ----- ----- -0.703 RESID 261 (M): -1.031 ----- ----- ----- ----- -1.524 RESID 266 (K): 0.046 ----- ----- ----- ----- -0.027 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.284 ----- ----- ----- ----- 0.405 RESID 271 (R): -1.394 ----- ----- ----- ----- -0.188 RESID 273 (E): -1.501 ----- ----- ----- ----- -0.320 RESID 274 (L): -2.889 ----- ----- ----- ----- -0.683 RESID 275 (I): 3.082 ----- ----- ----- ----- -0.351 RESID 276 (Q): -2.163 ----- ----- ----- ----- -0.532 RESID 279 (E): 5.076 ----- ----- ----- ----- 1.161 RESID 280 (R): 3.077 ----- ----- ----- ----- 1.031 RESID 284 (A): 1.414 ----- ----- ----- ----- 0.265 RESID 291 (R): -1.294 ----- ----- ----- ----- 0.408 RESID 292 (F): -1.758 ----- ----- ----- ----- 0.778 RESID 293 (S): -5.363 ----- ----- ----- ----- -1.485 RESID 299 (R): 0.364 ----- ----- ----- ----- -0.027 RESID 300 (I): 1.793 ----- ----- ----- ----- 1.119 RESID 301 (L): 3.392 ----- ----- ----- ----- -0.138 RESID 302 (T): 0.654 ----- ----- ----- ----- -0.138 RESID 303 (S): -2.474 ----- ----- ----- ----- 0.014 RESID 304 (D): 0.689 ----- ----- ----- ----- -0.090 RESID 305 (Y): 3.090 ----- ----- ----- ----- -0.099 RESID 306 (E): 1.507 ----- ----- ----- ----- -0.599 RESID 307 (F): 1.264 ----- ----- ----- ----- -0.148 RESID 308 (H): -2.091 ----- ----- ----- ----- 0.154 RESID 309 (G): -0.542 ----- ----- ----- ----- 0.133 RESID 310 (V): 2.765 ----- ----- ----- ----- 0.252 RESID 311 (Q): 1.240 ----- ----- ----- ----- -0.194 RESID 312 (L): 2.650 ----- ----- ----- ----- 0.252 RESID 313 (K): 3.517 ----- ----- ----- ----- -0.408 RESID 314 (K): -4.145 ----- ----- ----- ----- -0.187 RESID 315 (G): 2.394 ----- ----- ----- ----- -0.427 RESID 316 (D): 0.050 ----- ----- ----- ----- 0.610 RESID 317 (Q): -2.314 ----- ----- ----- ----- 0.483 RESID 319 (L): 1.050 ----- ----- ----- ----- -0.112 RESID 320 (L): 3.503 ----- ----- ----- ----- 0.910 RESID 323 (M): -5.329 ----- ----- ----- ----- 0.270 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.219 ----- ----- ----- ----- 0.489 RESID 332 (N): -0.467 ----- ----- ----- ----- -0.329 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.092 RESID 334 (C): 4.560 ----- ----- ----- ----- -0.015 RESID 336 (M): 2.066 ----- ----- ----- ----- 0.690 RESID 338 (V): -0.489 ----- ----- ----- ----- -0.100 RESID 339 (D): 3.907 ----- ----- ----- ----- 1.268 RESID 340 (F): 0.380 ----- ----- ----- ----- 0.799 RESID 341 (S): 4.493 ----- ----- ----- ----- 0.746 RESID 342 (R): 1.671 ----- ----- ----- ----- -0.349 RESID 347 (H): 0.627 ----- ----- ----- ----- -0.621 RESID 356 (L): -2.563 ----- ----- ----- ----- -0.554 RESID 360 (Q): -1.111 ----- ----- ----- ----- 1.255 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.744 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.145 ----- ----- ----- ----- -0.487 RESID 387 (A): 0.202 ----- ----- ----- ----- -0.088 RESID 388 (Q): 1.271 ----- ----- ----- ----- -0.077 RESID 389 (I): 2.360 ----- ----- ----- ----- 0.054 RESID 390 (Q): 3.462 ----- ----- ----- ----- 0.733 RESID 391 (H): 4.400 ----- ----- ----- ----- 0.355 RESID 392 (K): -0.381 ----- ----- ----- ----- -0.005 RESID 394 (G): 1.339 ----- ----- ----- ----- -1.280 RESID 395 (I): 4.819 ----- ----- ----- ----- 0.312 RESID 398 (G): -4.685 ----- ----- ----- ----- 0.051 RESID 400 (Q): -0.069 ----- ----- ----- ----- 0.058 RESID 401 (A): -0.071 ----- ----- ----- ----- -0.523 RESID 402 (L): -1.847 ----- ----- ----- ----- 0.007 RESID 405 (V): 0.501 ----- ----- ----- ----- 0.194 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.748 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.263 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 173 Average Difference: -0.057 +/- 2.916 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: 0.610 ppm Count: 173 Average Difference: 0.026 +/- 0.612 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.147 -3.247 RESID 17 (H): H 7.620 7.620 7.774 -0.153 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.436 -0.236 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.401 -0.321 RESID 24 (F): N 133.900 133.900 128.588 5.312 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.535 -2.935 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.241 -0.641 RESID 30 (N): H 6.670 6.670 7.372 -0.702 RESID 34 (L): N 120.200 120.200 122.732 -2.532 RESID 34 (L): H 7.180 7.180 7.520 -0.340 RESID 35 (S): N 114.900 114.900 114.916 -0.016 RESID 35 (S): H 8.540 8.540 8.542 -0.002 RESID 36 (A): N 124.900 124.900 123.017 1.883 RESID 36 (A): H 7.770 7.770 7.354 0.416 RESID 37 (G): N 110.000 110.000 105.259 4.741 RESID 37 (G): H 7.370 7.370 7.338 0.032 RESID 39 (Q): N 122.900 122.900 117.738 5.162 RESID 39 (Q): H 7.700 7.700 8.941 -1.241 RESID 40 (E): N 121.500 121.500 119.588 1.912 RESID 40 (E): H 9.850 9.850 8.296 1.554 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.492 -0.402 RESID 46 (Q): N 112.500 112.500 114.750 -2.250 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.536 -0.036 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.300 -2.300 RESID 48 (S): H 8.560 8.560 8.812 -0.252 RESID 49 (N): N 116.900 116.900 117.472 -0.572 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.637 2.563 RESID 50 (V): H 7.700 7.700 7.501 0.199 RESID 52 (D): N 118.000 118.000 117.602 0.398 RESID 52 (D): H 8.040 8.040 8.465 -0.425 RESID 54 (V): N 114.000 114.000 120.505 -6.505 RESID 54 (V): H 8.530 8.530 8.026 0.504 RESID 55 (W): N 123.300 123.300 123.109 0.191 RESID 55 (W): H 8.920 8.920 9.313 -0.393 RESID 56 (T): N 120.300 120.300 122.418 -2.118 RESID 56 (T): H 7.860 7.860 7.845 0.015 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.851 0.249 RESID 64 (I): N 126.000 126.000 119.880 6.120 RESID 64 (I): H 10.360 10.360 8.942 1.418 RESID 65 (A): N 128.900 128.900 131.120 -2.220 RESID 65 (A): H 7.840 7.840 8.113 -0.273 RESID 66 (T): N 109.300 109.300 115.551 -6.251 RESID 66 (T): H 8.600 8.600 8.638 -0.038 RESID 67 (R): N 115.000 115.000 120.513 -5.513 RESID 67 (R): H 6.420 6.420 7.294 -0.874 RESID 68 (G): N 112.600 112.600 109.936 2.664 RESID 68 (G): H 10.340 10.340 9.268 1.072 RESID 69 (Q): N 120.100 120.100 121.127 -1.027 RESID 69 (Q): H 8.910 8.910 8.113 0.797 RESID 70 (L): N 117.400 117.400 119.224 -1.824 RESID 70 (L): H 6.410 6.410 7.839 -1.429 RESID 73 (E): N 115.100 115.100 119.623 -4.523 RESID 73 (E): H 7.780 7.780 7.840 -0.060 RESID 74 (A): N 121.500 121.500 121.391 0.109 RESID 74 (A): H 8.150 8.150 7.742 0.408 RESID 78 (Y): N 121.800 121.800 122.588 -0.788 RESID 78 (Y): H 7.350 7.350 7.633 -0.283 RESID 83 (S): N 127.400 127.400 121.692 5.708 RESID 83 (S): H 9.970 9.970 9.386 0.584 RESID 85 (C): N 111.600 111.600 116.954 -5.354 RESID 85 (C): H 5.690 5.690 7.941 -2.251 RESID 90 (R): N 124.800 124.800 127.215 -2.415 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.130 0.170 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.329 1.271 RESID 92 (A): H 7.120 7.120 8.611 -1.491 RESID 93 (G): N 104.600 104.600 106.351 -1.751 RESID 93 (G): H 7.350 7.350 7.722 -0.372 RESID 95 (A): N 120.400 120.400 121.640 -1.240 RESID 95 (A): H 6.820 6.820 7.484 -0.664 RESID 96 (Y): N 121.800 121.800 120.712 1.088 RESID 96 (Y): H 7.300 7.300 7.412 -0.112 RESID 107 (E): N 128.200 128.200 118.927 9.273 RESID 107 (E): H 8.760 8.760 8.400 0.360 RESID 109 (R): N 119.400 119.400 119.241 0.159 RESID 109 (R): H 7.590 7.590 8.139 -0.549 RESID 111 (F): N 118.100 118.100 117.895 0.205 RESID 111 (F): H 7.130 7.130 7.756 -0.626 RESID 126 (K): N 119.200 119.200 120.312 -1.112 RESID 126 (K): H 7.220 7.220 7.459 -0.239 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.248 0.072 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.079 0.511 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.877 -0.397 RESID 145 (Q): N 114.300 114.300 118.179 -3.879 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.892 -1.402 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.833 -0.953 RESID 148 (C): N 110.800 110.800 115.358 -4.558 RESID 148 (C): H 8.230 8.230 8.541 -0.311 RESID 149 (N): N 120.100 120.100 121.073 -0.973 RESID 149 (N): H 9.130 9.130 9.073 0.057 RESID 150 (F): N 124.300 124.300 125.444 -1.144 RESID 150 (F): H 9.280 9.280 8.074 1.206 RESID 151 (T): N 109.000 109.000 110.574 -1.574 RESID 151 (T): H 7.180 7.180 8.227 -1.047 RESID 152 (E): N 119.000 119.000 120.519 -1.519 RESID 152 (E): H 6.250 6.250 7.791 -1.541 RESID 153 (D): N 115.000 115.000 117.734 -2.734 RESID 153 (D): H 8.580 8.580 8.370 0.210 RESID 154 (Y): N 116.500 116.500 118.354 -1.854 RESID 154 (Y): H 7.160 7.160 7.636 -0.476 RESID 156 (E): N 106.900 106.900 117.008 -10.108 RESID 156 (E): H 7.570 7.570 7.728 -0.158 RESID 163 (F): N 121.800 121.800 121.927 -0.127 RESID 163 (F): H 7.950 7.950 7.471 0.479 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.560 0.340 RESID 169 (L): N 122.800 122.800 119.997 2.803 RESID 169 (L): H 8.490 8.490 8.079 0.411 RESID 171 (E): N 123.500 123.500 123.464 0.036 RESID 171 (E): H 8.790 8.790 9.026 -0.236 RESID 172 (E): N 120.500 120.500 118.333 2.167 RESID 172 (E): H 9.410 9.410 8.557 0.853 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.235 0.255 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.642 -0.092 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.126 4.274 RESID 200 (L): H 7.850 7.850 7.636 0.214 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.374 0.126 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.639 -2.739 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.796 0.704 RESID 223 (V): H 7.900 7.900 8.129 -0.229 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.370 0.650 RESID 226 (G): N 110.200 110.200 107.869 2.331 RESID 226 (G): H 7.700 7.700 7.423 0.277 RESID 227 (Q): N 118.700 118.700 118.165 0.535 RESID 227 (Q): H 8.170 8.170 8.453 -0.282 RESID 228 (V): N 117.900 117.900 118.707 -0.807 RESID 228 (V): H 8.900 8.900 8.976 -0.076 RESID 229 (N): N 121.900 121.900 126.602 -4.702 RESID 229 (N): H 8.900 8.900 9.136 -0.236 RESID 230 (G): N 103.600 103.600 101.731 1.869 RESID 230 (G): H 8.580 8.580 8.379 0.201 RESID 231 (R): N 119.300 119.300 119.881 -0.581 RESID 231 (R): H 7.950 7.950 7.584 0.366 RESID 233 (I): N 127.400 127.400 127.400 0.000 RESID 233 (I): H 8.250 8.250 8.352 -0.102 RESID 238 (A): N 119.900 119.900 122.098 -2.198 RESID 238 (A): H 8.610 8.610 8.164 0.446 RESID 239 (K): N 122.500 122.500 118.693 3.807 RESID 239 (K): H 8.180 8.180 7.957 0.223 RESID 241 (M): N 120.400 120.400 120.698 -0.298 RESID 241 (M): H 8.140 8.140 7.911 0.229 RESID 243 (G): N 106.400 106.400 107.915 -1.515 RESID 243 (G): H 8.740 8.740 8.205 0.535 RESID 254 (V): N 118.500 118.500 119.156 -0.656 RESID 254 (V): H 7.060 7.060 8.410 -1.350 RESID 260 (S): N 109.100 109.100 114.993 -5.893 RESID 260 (S): H 7.030 7.030 7.733 -0.703 RESID 261 (M): N 118.900 118.900 119.931 -1.031 RESID 261 (M): H 6.470 6.470 7.994 -1.524 RESID 266 (K): N 116.400 116.400 116.354 0.046 RESID 266 (K): H 7.260 7.260 7.287 -0.027 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.984 -1.284 RESID 269 (E): H 8.990 8.990 8.585 0.405 RESID 271 (R): N 117.900 117.900 119.294 -1.394 RESID 271 (R): H 7.550 7.550 7.738 -0.188 RESID 273 (E): N 119.200 119.200 120.701 -1.501 RESID 273 (E): H 7.470 7.470 7.790 -0.320 RESID 274 (L): N 115.700 115.700 118.589 -2.889 RESID 274 (L): H 6.990 6.990 7.673 -0.683 RESID 275 (I): N 122.000 122.000 118.918 3.082 RESID 275 (I): H 7.570 7.570 7.921 -0.351 RESID 276 (Q): N 116.600 116.600 118.763 -2.163 RESID 276 (Q): H 7.500 7.500 8.033 -0.533 RESID 279 (E): N 122.500 122.500 117.425 5.075 RESID 279 (E): H 10.010 10.010 8.849 1.161 RESID 280 (R): N 121.300 121.300 118.224 3.076 RESID 280 (R): H 8.500 8.500 7.469 1.031 RESID 284 (A): N 123.100 123.100 121.686 1.414 RESID 284 (A): H 8.510 8.510 8.245 0.265 RESID 291 (R): N 119.500 119.500 120.793 -1.293 RESID 291 (R): H 8.210 8.210 7.802 0.408 RESID 292 (F): N 115.500 115.500 117.257 -1.757 RESID 292 (F): H 8.570 8.570 7.792 0.778 RESID 293 (S): N 110.600 110.600 115.962 -5.362 RESID 293 (S): H 5.950 5.950 7.435 -1.485 RESID 299 (R): N 117.700 117.700 117.336 0.364 RESID 299 (R): H 8.260 8.260 8.287 -0.027 RESID 300 (I): N 122.000 122.000 120.207 1.793 RESID 300 (I): H 9.560 9.560 8.441 1.119 RESID 301 (L): N 131.900 131.900 128.508 3.392 RESID 301 (L): H 8.800 8.800 8.938 -0.138 RESID 302 (T): N 116.800 116.800 116.145 0.655 RESID 302 (T): H 8.680 8.680 8.817 -0.137 RESID 303 (S): N 112.900 112.900 115.373 -2.473 RESID 303 (S): H 7.500 7.500 7.485 0.015 RESID 304 (D): N 121.800 121.800 121.111 0.689 RESID 304 (D): H 8.500 8.500 8.590 -0.090 RESID 305 (Y): N 126.500 126.500 123.410 3.090 RESID 305 (Y): H 8.390 8.390 8.488 -0.098 RESID 306 (E): N 130.500 130.500 128.993 1.507 RESID 306 (E): H 7.720 7.720 8.319 -0.599 RESID 307 (F): N 130.200 130.200 128.936 1.264 RESID 307 (F): H 8.480 8.480 8.628 -0.148 RESID 308 (H): N 124.200 124.200 126.291 -2.091 RESID 308 (H): H 8.980 8.980 8.826 0.154 RESID 309 (G): N 102.900 102.900 103.442 -0.542 RESID 309 (G): H 8.360 8.360 8.227 0.133 RESID 310 (V): N 124.100 124.100 121.335 2.765 RESID 310 (V): H 7.500 7.500 7.248 0.252 RESID 311 (Q): N 126.400 126.400 125.160 1.240 RESID 311 (Q): H 8.400 8.400 8.594 -0.194 RESID 312 (L): N 128.800 128.800 126.150 2.650 RESID 312 (L): H 8.630 8.630 8.378 0.252 RESID 313 (K): N 125.100 125.100 121.583 3.517 RESID 313 (K): H 8.550 8.550 8.958 -0.408 RESID 314 (K): N 122.300 122.300 126.445 -4.145 RESID 314 (K): H 8.730 8.730 8.916 -0.186 RESID 315 (G): N 117.700 117.700 115.306 2.394 RESID 315 (G): H 8.590 8.590 9.017 -0.427 RESID 316 (D): N 123.100 123.100 123.050 0.050 RESID 316 (D): H 8.960 8.960 8.350 0.610 RESID 317 (Q): N 119.300 119.300 121.614 -2.314 RESID 317 (Q): H 9.500 9.500 9.017 0.483 RESID 319 (L): N 131.600 131.600 130.550 1.050 RESID 319 (L): H 9.090 9.090 9.202 -0.112 RESID 320 (L): N 132.200 132.200 128.697 3.503 RESID 320 (L): H 8.860 8.860 7.950 0.910 RESID 323 (M): N 113.300 113.300 118.628 -5.328 RESID 323 (M): H 7.600 7.600 7.330 0.270 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.081 2.219 RESID 330 (R): H 8.630 8.630 8.141 0.489 RESID 332 (N): N 117.000 117.000 117.467 -0.467 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.602 -0.092 RESID 334 (C): N 123.200 123.200 118.640 4.560 RESID 334 (C): H 9.200 9.200 9.215 -0.015 RESID 336 (M): N 116.200 116.200 114.134 2.066 RESID 336 (M): H 8.750 8.750 8.060 0.690 RESID 338 (V): N 127.100 127.100 127.589 -0.489 RESID 338 (V): H 8.060 8.060 8.160 -0.100 RESID 339 (D): N 131.600 131.600 127.693 3.907 RESID 339 (D): H 10.090 10.090 8.822 1.268 RESID 340 (F): N 124.800 124.800 124.420 0.380 RESID 340 (F): H 9.520 9.520 8.721 0.799 RESID 341 (S): N 116.500 116.500 112.008 4.492 RESID 341 (S): H 8.670 8.670 7.924 0.746 RESID 342 (R): N 124.700 124.700 123.029 1.671 RESID 342 (R): H 7.170 7.170 7.519 -0.349 RESID 347 (H): N 121.900 121.900 121.264 0.636 RESID 347 (H): H 8.190 8.190 8.808 -0.618 RESID 356 (L): N 119.400 119.400 121.413 -2.013 RESID 356 (L): H 6.890 6.890 7.480 -0.590 RESID 360 (Q): N 118.500 118.500 119.613 -1.113 RESID 360 (Q): H 8.690 8.690 7.426 1.264 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.344 -2.744 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.855 1.145 RESID 384 (A): H 8.150 8.150 8.637 -0.487 RESID 387 (A): N 124.100 124.100 123.898 0.202 RESID 387 (A): H 7.580 7.580 7.668 -0.088 RESID 388 (Q): N 123.000 123.000 121.729 1.271 RESID 388 (Q): H 8.410 8.410 8.487 -0.077 RESID 389 (I): N 127.100 127.100 124.740 2.360 RESID 389 (I): H 8.580 8.580 8.526 0.054 RESID 390 (Q): N 130.000 130.000 126.538 3.462 RESID 390 (Q): H 9.520 9.520 8.787 0.733 RESID 391 (H): N 125.800 125.800 121.400 4.400 RESID 391 (H): H 9.010 9.010 8.655 0.355 RESID 392 (K): N 119.200 119.200 119.581 -0.381 RESID 392 (K): H 8.890 8.890 8.895 -0.005 RESID 394 (G): N 110.200 110.200 108.861 1.339 RESID 394 (G): H 6.690 6.690 7.970 -1.280 RESID 395 (I): N 125.600 125.600 120.781 4.819 RESID 395 (I): H 8.330 8.330 8.018 0.312 RESID 398 (G): N 103.000 103.000 107.685 -4.685 RESID 398 (G): H 8.500 8.500 8.449 0.051 RESID 400 (Q): N 126.200 126.200 126.269 -0.069 RESID 400 (Q): H 8.900 8.900 8.842 0.058 RESID 401 (A): N 117.600 117.600 117.671 -0.071 RESID 401 (A): H 7.290 7.290 7.813 -0.523 RESID 402 (L): N 119.900 119.900 121.747 -1.847 RESID 402 (L): H 8.620 8.620 8.613 0.007 RESID 405 (V): N 114.400 114.400 113.899 0.501 RESID 405 (V): H 9.210 9.210 9.016 0.194 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.882 0.748 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.857 0.263 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.247 ----- ----- ----- ----- -0.153 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.236 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.321 RESID 24 (F): 5.312 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.935 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.641 ----- ----- ----- ----- -0.702 RESID 34 (L): -2.532 ----- ----- ----- ----- -0.340 RESID 35 (S): -0.016 ----- ----- ----- ----- -0.002 RESID 36 (A): 1.883 ----- ----- ----- ----- 0.416 RESID 37 (G): 4.741 ----- ----- ----- ----- 0.032 RESID 39 (Q): 5.162 ----- ----- ----- ----- -1.241 RESID 40 (E): 1.912 ----- ----- ----- ----- 1.554 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.402 RESID 46 (Q): -2.250 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.036 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.300 ----- ----- ----- ----- -0.252 RESID 49 (N): -0.572 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.563 ----- ----- ----- ----- 0.199 RESID 52 (D): 0.398 ----- ----- ----- ----- -0.425 RESID 54 (V): -6.505 ----- ----- ----- ----- 0.504 RESID 55 (W): 0.191 ----- ----- ----- ----- -0.393 RESID 56 (T): -2.118 ----- ----- ----- ----- 0.015 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.249 RESID 64 (I): 6.120 ----- ----- ----- ----- 1.418 RESID 65 (A): -2.220 ----- ----- ----- ----- -0.273 RESID 66 (T): -6.251 ----- ----- ----- ----- -0.038 RESID 67 (R): -5.513 ----- ----- ----- ----- -0.874 RESID 68 (G): 2.664 ----- ----- ----- ----- 1.072 RESID 69 (Q): -1.027 ----- ----- ----- ----- 0.797 RESID 70 (L): -1.824 ----- ----- ----- ----- -1.429 RESID 73 (E): -4.523 ----- ----- ----- ----- -0.060 RESID 74 (A): 0.109 ----- ----- ----- ----- 0.408 RESID 78 (Y): -0.788 ----- ----- ----- ----- -0.283 RESID 83 (S): 5.708 ----- ----- ----- ----- 0.584 RESID 85 (C): -5.354 ----- ----- ----- ----- -2.251 RESID 90 (R): -2.415 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.170 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.271 ----- ----- ----- ----- -1.491 RESID 93 (G): -1.751 ----- ----- ----- ----- -0.372 RESID 95 (A): -1.240 ----- ----- ----- ----- -0.664 RESID 96 (Y): 1.088 ----- ----- ----- ----- -0.112 RESID 107 (E): 9.273 ----- ----- ----- ----- 0.360 RESID 109 (R): 0.159 ----- ----- ----- ----- -0.549 RESID 111 (F): 0.205 ----- ----- ----- ----- -0.626 RESID 126 (K): -1.112 ----- ----- ----- ----- -0.239 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.072 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.511 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.397 RESID 145 (Q): -3.879 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.402 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.953 RESID 148 (C): -4.558 ----- ----- ----- ----- -0.311 RESID 149 (N): -0.973 ----- ----- ----- ----- 0.057 RESID 150 (F): -1.144 ----- ----- ----- ----- 1.206 RESID 151 (T): -1.574 ----- ----- ----- ----- -1.047 RESID 152 (E): -1.519 ----- ----- ----- ----- -1.541 RESID 153 (D): -2.734 ----- ----- ----- ----- 0.210 RESID 154 (Y): -1.854 ----- ----- ----- ----- -0.476 RESID 156 (E): -10.108 ----- ----- ----- ----- -0.158 RESID 163 (F): -0.127 ----- ----- ----- ----- 0.479 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.340 RESID 169 (L): 2.803 ----- ----- ----- ----- 0.411 RESID 171 (E): 0.036 ----- ----- ----- ----- -0.236 RESID 172 (E): 2.167 ----- ----- ----- ----- 0.853 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.255 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.092 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.274 ----- ----- ----- ----- 0.214 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.126 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.739 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.704 ----- ----- ----- ----- -0.229 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.650 RESID 226 (G): 2.331 ----- ----- ----- ----- 0.277 RESID 227 (Q): 0.535 ----- ----- ----- ----- -0.282 RESID 228 (V): -0.807 ----- ----- ----- ----- -0.076 RESID 229 (N): -4.702 ----- ----- ----- ----- -0.236 RESID 230 (G): 1.869 ----- ----- ----- ----- 0.201 RESID 231 (R): -0.581 ----- ----- ----- ----- 0.366 RESID 233 (I): 0.000 ----- ----- ----- ----- -0.102 RESID 238 (A): -2.198 ----- ----- ----- ----- 0.446 RESID 239 (K): 3.807 ----- ----- ----- ----- 0.223 RESID 241 (M): -0.298 ----- ----- ----- ----- 0.229 RESID 243 (G): -1.515 ----- ----- ----- ----- 0.535 RESID 254 (V): -0.656 ----- ----- ----- ----- -1.350 RESID 260 (S): -5.893 ----- ----- ----- ----- -0.703 RESID 261 (M): -1.031 ----- ----- ----- ----- -1.524 RESID 266 (K): 0.046 ----- ----- ----- ----- -0.027 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.284 ----- ----- ----- ----- 0.405 RESID 271 (R): -1.394 ----- ----- ----- ----- -0.188 RESID 273 (E): -1.501 ----- ----- ----- ----- -0.320 RESID 274 (L): -2.889 ----- ----- ----- ----- -0.683 RESID 275 (I): 3.082 ----- ----- ----- ----- -0.351 RESID 276 (Q): -2.163 ----- ----- ----- ----- -0.533 RESID 279 (E): 5.075 ----- ----- ----- ----- 1.161 RESID 280 (R): 3.076 ----- ----- ----- ----- 1.031 RESID 284 (A): 1.414 ----- ----- ----- ----- 0.265 RESID 291 (R): -1.293 ----- ----- ----- ----- 0.408 RESID 292 (F): -1.757 ----- ----- ----- ----- 0.778 RESID 293 (S): -5.362 ----- ----- ----- ----- -1.485 RESID 299 (R): 0.364 ----- ----- ----- ----- -0.027 RESID 300 (I): 1.793 ----- ----- ----- ----- 1.119 RESID 301 (L): 3.392 ----- ----- ----- ----- -0.138 RESID 302 (T): 0.655 ----- ----- ----- ----- -0.137 RESID 303 (S): -2.473 ----- ----- ----- ----- 0.015 RESID 304 (D): 0.689 ----- ----- ----- ----- -0.090 RESID 305 (Y): 3.090 ----- ----- ----- ----- -0.098 RESID 306 (E): 1.507 ----- ----- ----- ----- -0.599 RESID 307 (F): 1.264 ----- ----- ----- ----- -0.148 RESID 308 (H): -2.091 ----- ----- ----- ----- 0.154 RESID 309 (G): -0.542 ----- ----- ----- ----- 0.133 RESID 310 (V): 2.765 ----- ----- ----- ----- 0.252 RESID 311 (Q): 1.240 ----- ----- ----- ----- -0.194 RESID 312 (L): 2.650 ----- ----- ----- ----- 0.252 RESID 313 (K): 3.517 ----- ----- ----- ----- -0.408 RESID 314 (K): -4.145 ----- ----- ----- ----- -0.186 RESID 315 (G): 2.394 ----- ----- ----- ----- -0.427 RESID 316 (D): 0.050 ----- ----- ----- ----- 0.610 RESID 317 (Q): -2.314 ----- ----- ----- ----- 0.483 RESID 319 (L): 1.050 ----- ----- ----- ----- -0.112 RESID 320 (L): 3.503 ----- ----- ----- ----- 0.910 RESID 323 (M): -5.328 ----- ----- ----- ----- 0.270 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.219 ----- ----- ----- ----- 0.489 RESID 332 (N): -0.467 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.092 RESID 334 (C): 4.560 ----- ----- ----- ----- -0.015 RESID 336 (M): 2.066 ----- ----- ----- ----- 0.690 RESID 338 (V): -0.489 ----- ----- ----- ----- -0.100 RESID 339 (D): 3.907 ----- ----- ----- ----- 1.268 RESID 340 (F): 0.380 ----- ----- ----- ----- 0.799 RESID 341 (S): 4.492 ----- ----- ----- ----- 0.746 RESID 342 (R): 1.671 ----- ----- ----- ----- -0.349 RESID 347 (H): 0.636 ----- ----- ----- ----- -0.618 RESID 356 (L): -2.013 ----- ----- ----- ----- -0.590 RESID 360 (Q): -1.113 ----- ----- ----- ----- 1.264 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.744 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.145 ----- ----- ----- ----- -0.487 RESID 387 (A): 0.202 ----- ----- ----- ----- -0.088 RESID 388 (Q): 1.271 ----- ----- ----- ----- -0.077 RESID 389 (I): 2.360 ----- ----- ----- ----- 0.054 RESID 390 (Q): 3.462 ----- ----- ----- ----- 0.733 RESID 391 (H): 4.400 ----- ----- ----- ----- 0.355 RESID 392 (K): -0.381 ----- ----- ----- ----- -0.005 RESID 394 (G): 1.339 ----- ----- ----- ----- -1.280 RESID 395 (I): 4.819 ----- ----- ----- ----- 0.312 RESID 398 (G): -4.685 ----- ----- ----- ----- 0.051 RESID 400 (Q): -0.069 ----- ----- ----- ----- 0.058 RESID 401 (A): -0.071 ----- ----- ----- ----- -0.523 RESID 402 (L): -1.847 ----- ----- ----- ----- 0.007 RESID 405 (V): 0.501 ----- ----- ----- ----- 0.194 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.748 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.263 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 173 Average Difference: -0.058 +/- 2.914 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: 0.611 ppm Count: 173 Average Difference: 0.027 +/- 0.612 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.233 0.167 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.312 4.388 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.284 -0.454 RESID 22 (L): N 119.300 119.300 119.787 -0.487 RESID 22 (L): H 7.140 7.140 7.317 -0.177 RESID 23 (V): N 120.900 120.900 120.675 0.225 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.817 0.383 RESID 25 (D): N 126.600 126.600 129.535 -2.935 RESID 25 (D): H 8.100 8.100 8.387 -0.287 RESID 26 (F): N 125.200 125.200 123.457 1.743 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.831 4.569 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.518 -0.338 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 -0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.935 -1.235 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.709 3.291 RESID 44 (V): H 7.090 7.090 7.491 -0.401 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.637 2.563 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.605 0.395 RESID 52 (D): H 8.040 8.040 8.467 -0.427 RESID 54 (V): N 114.000 114.000 120.506 -6.506 RESID 54 (V): H 8.530 8.530 8.027 0.503 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.314 -0.394 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.846 0.014 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.004 2.196 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.745 6.155 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.880 6.120 RESID 64 (I): H 10.360 10.360 8.943 1.417 RESID 65 (A): N 128.900 128.900 131.121 -2.221 RESID 65 (A): H 7.840 7.840 8.114 -0.274 RESID 66 (T): N 109.300 109.300 115.553 -6.253 RESID 66 (T): H 8.600 8.600 8.640 -0.040 RESID 67 (R): N 115.000 115.000 120.515 -5.515 RESID 67 (R): H 6.420 6.420 7.296 -0.876 RESID 68 (G): N 112.600 112.600 109.925 2.675 RESID 68 (G): H 10.340 10.340 9.272 1.068 RESID 69 (Q): N 120.100 120.100 121.147 -1.047 RESID 69 (Q): H 8.910 8.910 8.109 0.801 RESID 70 (L): N 117.400 117.400 119.386 -1.986 RESID 70 (L): H 6.410 6.410 7.833 -1.423 RESID 73 (E): N 115.100 115.100 119.591 -4.491 RESID 73 (E): H 7.780 7.780 7.853 -0.073 RESID 74 (A): N 121.500 121.500 121.628 -0.128 RESID 74 (A): H 8.150 8.150 7.784 0.366 RESID 78 (Y): N 121.800 121.800 122.429 -0.629 RESID 78 (Y): H 7.350 7.350 7.539 -0.189 RESID 83 (S): N 127.400 127.400 121.696 5.704 RESID 83 (S): H 9.970 9.970 9.386 0.584 RESID 85 (C): N 111.600 111.600 116.957 -5.357 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.821 0.589 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.486 -0.666 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.892 9.308 RESID 107 (E): H 8.760 8.760 8.396 0.364 RESID 109 (R): N 119.400 119.400 119.239 0.161 RESID 109 (R): H 7.590 7.590 8.230 -0.640 RESID 111 (F): N 118.100 118.100 117.780 0.320 RESID 111 (F): H 7.130 7.130 7.699 -0.569 RESID 126 (K): N 119.200 119.200 120.511 -1.311 RESID 126 (K): H 7.220 7.220 7.446 -0.226 RESID 130 (R): N 121.500 121.500 119.547 1.953 RESID 130 (R): H 7.790 7.790 8.260 -0.470 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.078 0.512 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.540 -0.310 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.225 -1.045 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.298 3.202 RESID 168 (G): H 7.900 7.900 7.559 0.341 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.009 -0.469 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.374 0.126 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.631 -2.731 RESID 219 (A): H 8.540 8.540 8.406 0.134 RESID 223 (V): N 119.500 119.500 118.686 0.814 RESID 223 (V): H 7.900 7.900 8.131 -0.231 RESID 224 (A): N 116.800 116.800 122.639 -5.839 RESID 224 (A): H 9.020 9.020 8.377 0.643 RESID 226 (G): N 110.200 110.200 107.946 2.254 RESID 226 (G): H 7.700 7.700 7.419 0.281 RESID 227 (Q): N 118.700 118.700 118.323 0.377 RESID 227 (Q): H 8.170 8.170 8.372 -0.202 RESID 228 (V): N 117.900 117.900 118.813 -0.913 RESID 228 (V): H 8.900 8.900 8.990 -0.090 RESID 229 (N): N 121.900 121.900 126.240 -4.340 RESID 229 (N): H 8.900 8.900 9.229 -0.329 RESID 230 (G): N 103.600 103.600 100.255 3.345 RESID 230 (G): H 8.580 8.580 8.486 0.094 RESID 231 (R): N 119.300 119.300 119.824 -0.524 RESID 231 (R): H 7.950 7.950 7.588 0.362 RESID 233 (I): N 127.400 127.400 127.369 0.031 RESID 233 (I): H 8.250 8.250 8.359 -0.109 RESID 238 (A): N 119.900 119.900 122.066 -2.166 RESID 238 (A): H 8.610 8.610 8.201 0.409 RESID 239 (K): N 122.500 122.500 118.690 3.810 RESID 239 (K): H 8.180 8.180 7.954 0.226 RESID 241 (M): N 120.400 120.400 120.719 -0.319 RESID 241 (M): H 8.140 8.140 7.900 0.240 RESID 243 (G): N 106.400 106.400 107.914 -1.514 RESID 243 (G): H 8.740 8.740 8.204 0.536 RESID 254 (V): N 118.500 118.500 119.148 -0.648 RESID 254 (V): H 7.060 7.060 8.403 -1.343 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.723 -0.693 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.610 0.190 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.986 -1.286 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.297 -1.397 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.592 -2.892 RESID 274 (L): H 6.990 6.990 7.676 -0.686 RESID 275 (I): N 122.000 122.000 118.920 3.080 RESID 275 (I): H 7.570 7.570 7.923 -0.353 RESID 276 (Q): N 116.600 116.600 118.764 -2.164 RESID 276 (Q): H 7.500 7.500 8.034 -0.534 RESID 279 (E): N 122.500 122.500 117.020 5.480 RESID 279 (E): H 10.010 10.010 8.855 1.155 RESID 280 (R): N 121.300 121.300 118.230 3.070 RESID 280 (R): H 8.500 8.500 7.470 1.030 RESID 284 (A): N 123.100 123.100 121.714 1.386 RESID 284 (A): H 8.510 8.510 8.258 0.252 RESID 291 (R): N 119.500 119.500 120.790 -1.290 RESID 291 (R): H 8.210 8.210 7.813 0.397 RESID 292 (F): N 115.500 115.500 117.232 -1.732 RESID 292 (F): H 8.570 8.570 7.764 0.806 RESID 293 (S): N 110.600 110.600 115.910 -5.310 RESID 293 (S): H 5.950 5.950 7.386 -1.436 RESID 299 (R): N 117.700 117.700 117.338 0.362 RESID 299 (R): H 8.260 8.260 8.289 -0.029 RESID 300 (I): N 122.000 122.000 120.209 1.791 RESID 300 (I): H 9.560 9.560 8.443 1.117 RESID 301 (L): N 131.900 131.900 128.510 3.390 RESID 301 (L): H 8.800 8.800 8.939 -0.139 RESID 302 (T): N 116.800 116.800 116.147 0.653 RESID 302 (T): H 8.680 8.680 8.819 -0.139 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.489 -0.099 RESID 306 (E): N 130.500 130.500 128.994 1.506 RESID 306 (E): H 7.720 7.720 8.320 -0.600 RESID 307 (F): N 130.200 130.200 128.934 1.266 RESID 307 (F): H 8.480 8.480 8.628 -0.148 RESID 308 (H): N 124.200 124.200 126.287 -2.087 RESID 308 (H): H 8.980 8.980 8.833 0.147 RESID 309 (G): N 102.900 102.900 103.451 -0.551 RESID 309 (G): H 8.360 8.360 8.225 0.135 RESID 310 (V): N 124.100 124.100 121.335 2.765 RESID 310 (V): H 7.500 7.500 7.248 0.252 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.594 -0.194 RESID 312 (L): N 128.800 128.800 126.150 2.650 RESID 312 (L): H 8.630 8.630 8.379 0.251 RESID 313 (K): N 125.100 125.100 121.584 3.516 RESID 313 (K): H 8.550 8.550 8.958 -0.408 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.917 -0.187 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.018 -0.428 RESID 316 (D): N 123.100 123.100 123.051 0.049 RESID 316 (D): H 8.960 8.960 8.351 0.609 RESID 317 (Q): N 119.300 119.300 121.615 -2.315 RESID 317 (Q): H 9.500 9.500 9.018 0.482 RESID 319 (L): N 131.600 131.600 130.551 1.049 RESID 319 (L): H 9.090 9.090 9.203 -0.113 RESID 320 (L): N 132.200 132.200 128.700 3.500 RESID 320 (L): H 8.860 8.860 7.953 0.907 RESID 323 (M): N 113.300 113.300 118.626 -5.326 RESID 323 (M): H 7.600 7.600 7.329 0.271 RESID 329 (E): N 132.500 132.500 127.063 5.437 RESID 329 (E): H 9.520 9.520 8.849 0.671 RESID 330 (R): N 119.300 119.300 117.085 2.215 RESID 330 (R): H 8.630 8.630 8.146 0.484 RESID 332 (N): N 117.000 117.000 117.441 -0.441 RESID 332 (N): H 7.830 7.830 8.160 -0.330 RESID 333 (A): N 124.700 124.700 125.332 -0.632 RESID 333 (A): H 8.510 8.510 8.607 -0.097 RESID 334 (C): N 123.200 123.200 118.644 4.556 RESID 334 (C): H 9.200 9.200 9.219 -0.019 RESID 336 (M): N 116.200 116.200 114.139 2.061 RESID 336 (M): H 8.750 8.750 8.065 0.685 RESID 338 (V): N 127.100 127.100 127.598 -0.498 RESID 338 (V): H 8.060 8.060 8.168 -0.108 RESID 339 (D): N 131.600 131.600 127.711 3.889 RESID 339 (D): H 10.090 10.090 8.844 1.246 RESID 340 (F): N 124.800 124.800 124.437 0.363 RESID 340 (F): H 9.520 9.520 8.735 0.785 RESID 341 (S): N 116.500 116.500 112.023 4.477 RESID 341 (S): H 8.670 8.670 7.939 0.731 RESID 342 (R): N 124.700 124.700 123.043 1.657 RESID 342 (R): H 7.170 7.170 7.543 -0.373 RESID 347 (H): N 121.900 121.900 120.849 1.051 RESID 347 (H): H 8.190 8.190 8.264 -0.074 RESID 356 (L): N 119.400 119.400 123.416 -4.016 RESID 356 (L): H 6.890 6.890 7.612 -0.722 RESID 360 (Q): N 118.500 118.500 119.692 -1.192 RESID 360 (Q): H 8.690 8.690 7.470 1.220 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.636 -0.486 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.739 2.361 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.890 -0.000 RESID 394 (G): N 110.200 110.200 108.858 1.342 RESID 394 (G): H 6.690 6.690 7.966 -1.276 RESID 395 (I): N 125.600 125.600 120.779 4.821 RESID 395 (I): H 8.330 8.330 8.016 0.314 RESID 398 (G): N 103.000 103.000 107.678 -4.678 RESID 398 (G): H 8.500 8.500 8.443 0.057 RESID 400 (Q): N 126.200 126.200 126.266 -0.066 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.856 0.264 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.167 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.388 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.454 RESID 22 (L): -0.487 ----- ----- ----- ----- -0.177 RESID 23 (V): 0.225 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.935 ----- ----- ----- ----- -0.287 RESID 26 (F): 1.743 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.569 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.338 RESID 35 (S): -0.014 ----- ----- ----- ----- -0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.235 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.291 ----- ----- ----- ----- -0.401 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.563 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.395 ----- ----- ----- ----- -0.427 RESID 54 (V): -6.506 ----- ----- ----- ----- 0.503 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.394 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.014 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.196 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.155 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.120 ----- ----- ----- ----- 1.417 RESID 65 (A): -2.221 ----- ----- ----- ----- -0.274 RESID 66 (T): -6.253 ----- ----- ----- ----- -0.040 RESID 67 (R): -5.515 ----- ----- ----- ----- -0.876 RESID 68 (G): 2.675 ----- ----- ----- ----- 1.068 RESID 69 (Q): -1.047 ----- ----- ----- ----- 0.801 RESID 70 (L): -1.986 ----- ----- ----- ----- -1.423 RESID 73 (E): -4.491 ----- ----- ----- ----- -0.073 RESID 74 (A): -0.128 ----- ----- ----- ----- 0.366 RESID 78 (Y): -0.629 ----- ----- ----- ----- -0.189 RESID 83 (S): 5.704 ----- ----- ----- ----- 0.584 RESID 85 (C): -5.357 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.589 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.666 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.308 ----- ----- ----- ----- 0.364 RESID 109 (R): 0.161 ----- ----- ----- ----- -0.640 RESID 111 (F): 0.320 ----- ----- ----- ----- -0.569 RESID 126 (K): -1.311 ----- ----- ----- ----- -0.226 RESID 130 (R): 1.953 ----- ----- ----- ----- -0.470 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.512 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.310 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.045 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.202 ----- ----- ----- ----- 0.341 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.469 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.126 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.731 ----- ----- ----- ----- 0.134 RESID 223 (V): 0.814 ----- ----- ----- ----- -0.231 RESID 224 (A): -5.839 ----- ----- ----- ----- 0.643 RESID 226 (G): 2.254 ----- ----- ----- ----- 0.281 RESID 227 (Q): 0.377 ----- ----- ----- ----- -0.202 RESID 228 (V): -0.913 ----- ----- ----- ----- -0.090 RESID 229 (N): -4.340 ----- ----- ----- ----- -0.329 RESID 230 (G): 3.345 ----- ----- ----- ----- 0.094 RESID 231 (R): -0.524 ----- ----- ----- ----- 0.362 RESID 233 (I): 0.031 ----- ----- ----- ----- -0.109 RESID 238 (A): -2.166 ----- ----- ----- ----- 0.409 RESID 239 (K): 3.810 ----- ----- ----- ----- 0.226 RESID 241 (M): -0.319 ----- ----- ----- ----- 0.240 RESID 243 (G): -1.514 ----- ----- ----- ----- 0.536 RESID 254 (V): -0.648 ----- ----- ----- ----- -1.343 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.693 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.190 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.286 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.397 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.892 ----- ----- ----- ----- -0.686 RESID 275 (I): 3.080 ----- ----- ----- ----- -0.353 RESID 276 (Q): -2.164 ----- ----- ----- ----- -0.534 RESID 279 (E): 5.480 ----- ----- ----- ----- 1.155 RESID 280 (R): 3.070 ----- ----- ----- ----- 1.030 RESID 284 (A): 1.386 ----- ----- ----- ----- 0.252 RESID 291 (R): -1.290 ----- ----- ----- ----- 0.397 RESID 292 (F): -1.732 ----- ----- ----- ----- 0.806 RESID 293 (S): -5.310 ----- ----- ----- ----- -1.436 RESID 299 (R): 0.362 ----- ----- ----- ----- -0.029 RESID 300 (I): 1.791 ----- ----- ----- ----- 1.117 RESID 301 (L): 3.390 ----- ----- ----- ----- -0.139 RESID 302 (T): 0.653 ----- ----- ----- ----- -0.139 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.099 RESID 306 (E): 1.506 ----- ----- ----- ----- -0.600 RESID 307 (F): 1.266 ----- ----- ----- ----- -0.148 RESID 308 (H): -2.087 ----- ----- ----- ----- 0.147 RESID 309 (G): -0.551 ----- ----- ----- ----- 0.135 RESID 310 (V): 2.765 ----- ----- ----- ----- 0.252 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.194 RESID 312 (L): 2.650 ----- ----- ----- ----- 0.251 RESID 313 (K): 3.516 ----- ----- ----- ----- -0.408 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.187 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.428 RESID 316 (D): 0.049 ----- ----- ----- ----- 0.609 RESID 317 (Q): -2.315 ----- ----- ----- ----- 0.482 RESID 319 (L): 1.049 ----- ----- ----- ----- -0.113 RESID 320 (L): 3.500 ----- ----- ----- ----- 0.907 RESID 323 (M): -5.326 ----- ----- ----- ----- 0.271 RESID 329 (E): 5.437 ----- ----- ----- ----- 0.671 RESID 330 (R): 2.215 ----- ----- ----- ----- 0.484 RESID 332 (N): -0.441 ----- ----- ----- ----- -0.330 RESID 333 (A): -0.632 ----- ----- ----- ----- -0.097 RESID 334 (C): 4.556 ----- ----- ----- ----- -0.019 RESID 336 (M): 2.061 ----- ----- ----- ----- 0.685 RESID 338 (V): -0.498 ----- ----- ----- ----- -0.108 RESID 339 (D): 3.889 ----- ----- ----- ----- 1.246 RESID 340 (F): 0.363 ----- ----- ----- ----- 0.785 RESID 341 (S): 4.477 ----- ----- ----- ----- 0.731 RESID 342 (R): 1.657 ----- ----- ----- ----- -0.373 RESID 347 (H): 1.051 ----- ----- ----- ----- -0.074 RESID 356 (L): -4.016 ----- ----- ----- ----- -0.722 RESID 360 (Q): -1.192 ----- ----- ----- ----- 1.220 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.486 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.361 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.000 RESID 394 (G): 1.342 ----- ----- ----- ----- -1.276 RESID 395 (I): 4.821 ----- ----- ----- ----- 0.314 RESID 398 (G): -4.678 ----- ----- ----- ----- 0.057 RESID 400 (Q): -0.066 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.264 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 173 Average Difference: -0.061 +/- 2.936 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: 0.607 ppm Count: 173 Average Difference: 0.026 +/- 0.609 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.868 1.232 RESID 14 (L): H 8.400 8.400 8.234 0.166 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.313 4.387 RESID 18 (V): H 6.790 6.790 6.830 -0.040 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.943 -0.323 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.285 -0.455 RESID 22 (L): N 119.300 119.300 119.788 -0.488 RESID 22 (L): H 7.140 7.140 7.318 -0.178 RESID 23 (V): N 120.900 120.900 120.676 0.224 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.818 0.383 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.388 -0.288 RESID 26 (F): N 125.200 125.200 123.458 1.742 RESID 26 (F): H 8.260 8.260 8.358 -0.098 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.519 -0.339 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 -0.000 RESID 36 (A): N 124.900 124.900 123.015 1.885 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.935 -1.235 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.491 -0.401 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.638 2.562 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.606 0.394 RESID 52 (D): H 8.040 8.040 8.468 -0.428 RESID 54 (V): N 114.000 114.000 120.507 -6.507 RESID 54 (V): H 8.530 8.530 8.029 0.501 RESID 55 (W): N 123.300 123.300 123.110 0.190 RESID 55 (W): H 8.920 8.920 9.315 -0.395 RESID 56 (T): N 120.300 120.300 122.419 -2.119 RESID 56 (T): H 7.860 7.860 7.847 0.013 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.091 0.159 RESID 60 (G): N 104.300 104.300 103.884 0.416 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.005 2.195 RESID 61 (G): H 7.430 7.430 7.723 -0.293 RESID 62 (H): N 121.900 121.900 115.746 6.154 RESID 62 (H): H 7.100 7.100 6.852 0.248 RESID 64 (I): N 126.000 126.000 119.882 6.118 RESID 64 (I): H 10.360 10.360 8.944 1.416 RESID 65 (A): N 128.900 128.900 131.124 -2.224 RESID 65 (A): H 7.840 7.840 8.116 -0.276 RESID 66 (T): N 109.300 109.300 115.555 -6.255 RESID 66 (T): H 8.600 8.600 8.642 -0.042 RESID 67 (R): N 115.000 115.000 120.516 -5.516 RESID 67 (R): H 6.420 6.420 7.298 -0.878 RESID 68 (G): N 112.600 112.600 109.932 2.668 RESID 68 (G): H 10.340 10.340 9.268 1.072 RESID 69 (Q): N 120.100 120.100 121.125 -1.025 RESID 69 (Q): H 8.910 8.910 8.112 0.798 RESID 70 (L): N 117.400 117.400 119.223 -1.823 RESID 70 (L): H 6.410 6.410 7.837 -1.427 RESID 73 (E): N 115.100 115.100 119.653 -4.553 RESID 73 (E): H 7.780 7.780 7.848 -0.068 RESID 74 (A): N 121.500 121.500 121.398 0.102 RESID 74 (A): H 8.150 8.150 7.750 0.400 RESID 78 (Y): N 121.800 121.800 123.057 -1.257 RESID 78 (Y): H 7.350 7.350 7.635 -0.285 RESID 83 (S): N 127.400 127.400 121.696 5.704 RESID 83 (S): H 9.970 9.970 9.389 0.581 RESID 85 (C): N 111.600 111.600 116.956 -5.356 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.822 0.588 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.485 -0.665 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.935 9.265 RESID 107 (E): H 8.760 8.760 8.400 0.360 RESID 109 (R): N 119.400 119.400 119.237 0.163 RESID 109 (R): H 7.590 7.590 8.156 -0.566 RESID 111 (F): N 118.100 118.100 117.838 0.262 RESID 111 (F): H 7.130 7.130 7.708 -0.578 RESID 126 (K): N 119.200 119.200 120.311 -1.111 RESID 126 (K): H 7.220 7.220 7.459 -0.239 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.380 -0.080 RESID 140 (E): H 8.590 8.590 8.078 0.512 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.539 -0.309 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.224 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.297 3.203 RESID 168 (G): H 7.900 7.900 7.559 0.341 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.008 -0.468 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.372 0.128 RESID 216 (G): H 8.530 8.530 7.823 0.707 RESID 219 (A): N 118.900 118.900 121.641 -2.741 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.871 0.629 RESID 223 (V): H 7.900 7.900 8.133 -0.233 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.369 0.651 RESID 226 (G): N 110.200 110.200 107.915 2.285 RESID 226 (G): H 7.700 7.700 7.421 0.279 RESID 227 (Q): N 118.700 118.700 118.197 0.503 RESID 227 (Q): H 8.170 8.170 8.438 -0.268 RESID 228 (V): N 117.900 117.900 118.597 -0.697 RESID 228 (V): H 8.900 8.900 8.958 -0.058 RESID 229 (N): N 121.900 121.900 126.283 -4.383 RESID 229 (N): H 8.900 8.900 9.259 -0.359 RESID 230 (G): N 103.600 103.600 103.236 0.364 RESID 230 (G): H 8.580 8.580 8.417 0.163 RESID 231 (R): N 119.300 119.300 120.022 -0.722 RESID 231 (R): H 7.950 7.950 7.590 0.360 RESID 233 (I): N 127.400 127.400 127.385 0.015 RESID 233 (I): H 8.250 8.250 8.361 -0.111 RESID 238 (A): N 119.900 119.900 122.091 -2.191 RESID 238 (A): H 8.610 8.610 8.157 0.453 RESID 239 (K): N 122.500 122.500 118.689 3.811 RESID 239 (K): H 8.180 8.180 7.953 0.227 RESID 241 (M): N 120.400 120.400 120.693 -0.293 RESID 241 (M): H 8.140 8.140 7.904 0.236 RESID 243 (G): N 106.400 106.400 107.913 -1.513 RESID 243 (G): H 8.740 8.740 8.203 0.537 RESID 254 (V): N 118.500 118.500 119.149 -0.649 RESID 254 (V): H 7.060 7.060 8.403 -1.343 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.985 -1.285 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.296 -1.396 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.591 -2.891 RESID 274 (L): H 6.990 6.990 7.676 -0.686 RESID 275 (I): N 122.000 122.000 118.920 3.080 RESID 275 (I): H 7.570 7.570 7.923 -0.353 RESID 276 (Q): N 116.600 116.600 118.764 -2.164 RESID 276 (Q): H 7.500 7.500 8.034 -0.534 RESID 279 (E): N 122.500 122.500 117.602 4.898 RESID 279 (E): H 10.010 10.010 8.853 1.157 RESID 280 (R): N 121.300 121.300 118.236 3.064 RESID 280 (R): H 8.500 8.500 7.470 1.030 RESID 284 (A): N 123.100 123.100 121.712 1.388 RESID 284 (A): H 8.510 8.510 8.256 0.254 RESID 291 (R): N 119.500 119.500 120.788 -1.288 RESID 291 (R): H 8.210 8.210 7.810 0.400 RESID 292 (F): N 115.500 115.500 117.231 -1.731 RESID 292 (F): H 8.570 8.570 7.763 0.807 RESID 293 (S): N 110.600 110.600 115.910 -5.310 RESID 293 (S): H 5.950 5.950 7.386 -1.436 RESID 299 (R): N 117.700 117.700 117.341 0.359 RESID 299 (R): H 8.260 8.260 8.292 -0.032 RESID 300 (I): N 122.000 122.000 120.211 1.789 RESID 300 (I): H 9.560 9.560 8.445 1.115 RESID 301 (L): N 131.900 131.900 128.511 3.389 RESID 301 (L): H 8.800 8.800 8.941 -0.141 RESID 302 (T): N 116.800 116.800 116.148 0.652 RESID 302 (T): H 8.680 8.680 8.820 -0.140 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.490 -0.100 RESID 306 (E): N 130.500 130.500 128.995 1.505 RESID 306 (E): H 7.720 7.720 8.321 -0.601 RESID 307 (F): N 130.200 130.200 128.930 1.270 RESID 307 (F): H 8.480 8.480 8.631 -0.151 RESID 308 (H): N 124.200 124.200 126.287 -2.087 RESID 308 (H): H 8.980 8.980 8.835 0.145 RESID 309 (G): N 102.900 102.900 103.448 -0.548 RESID 309 (G): H 8.360 8.360 8.226 0.134 RESID 310 (V): N 124.100 124.100 121.336 2.764 RESID 310 (V): H 7.500 7.500 7.249 0.251 RESID 311 (Q): N 126.400 126.400 125.161 1.239 RESID 311 (Q): H 8.400 8.400 8.595 -0.195 RESID 312 (L): N 128.800 128.800 126.151 2.649 RESID 312 (L): H 8.630 8.630 8.380 0.250 RESID 313 (K): N 125.100 125.100 121.585 3.515 RESID 313 (K): H 8.550 8.550 8.959 -0.409 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.918 -0.188 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.019 -0.429 RESID 316 (D): N 123.100 123.100 123.052 0.048 RESID 316 (D): H 8.960 8.960 8.352 0.608 RESID 317 (Q): N 119.300 119.300 121.616 -2.316 RESID 317 (Q): H 9.500 9.500 9.019 0.481 RESID 319 (L): N 131.600 131.600 130.553 1.047 RESID 319 (L): H 9.090 9.090 9.205 -0.115 RESID 320 (L): N 132.200 132.200 128.703 3.497 RESID 320 (L): H 8.860 8.860 7.956 0.904 RESID 323 (M): N 113.300 113.300 119.681 -6.381 RESID 323 (M): H 7.600 7.600 7.463 0.137 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.084 2.216 RESID 330 (R): H 8.630 8.630 8.145 0.485 RESID 332 (N): N 117.000 117.000 117.439 -0.439 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.606 -0.096 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.219 -0.019 RESID 336 (M): N 116.200 116.200 114.138 2.062 RESID 336 (M): H 8.750 8.750 8.064 0.686 RESID 338 (V): N 127.100 127.100 127.598 -0.498 RESID 338 (V): H 8.060 8.060 8.167 -0.107 RESID 339 (D): N 131.600 131.600 127.709 3.891 RESID 339 (D): H 10.090 10.090 8.842 1.248 RESID 340 (F): N 124.800 124.800 124.436 0.364 RESID 340 (F): H 9.520 9.520 8.734 0.786 RESID 341 (S): N 116.500 116.500 112.022 4.478 RESID 341 (S): H 8.670 8.670 7.938 0.732 RESID 342 (R): N 124.700 124.700 123.042 1.658 RESID 342 (R): H 7.170 7.170 7.541 -0.371 RESID 347 (H): N 121.900 121.900 120.953 0.947 RESID 347 (H): H 8.190 8.190 8.255 -0.065 RESID 356 (L): N 119.400 119.400 120.911 -1.511 RESID 356 (L): H 6.890 6.890 7.547 -0.657 RESID 360 (Q): N 118.500 118.500 119.746 -1.246 RESID 360 (Q): H 8.690 8.690 7.460 1.230 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.635 -0.485 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.739 2.361 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.891 -0.001 RESID 394 (G): N 110.200 110.200 108.859 1.341 RESID 394 (G): H 6.690 6.690 7.967 -1.277 RESID 395 (I): N 125.600 125.600 120.780 4.820 RESID 395 (I): H 8.330 8.330 8.017 0.313 RESID 398 (G): N 103.000 103.000 107.678 -4.678 RESID 398 (G): H 8.500 8.500 8.444 0.056 RESID 400 (Q): N 126.200 126.200 126.266 -0.066 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.856 0.264 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.232 ----- ----- ----- ----- 0.166 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.387 ----- ----- ----- ----- -0.040 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.323 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.455 RESID 22 (L): -0.488 ----- ----- ----- ----- -0.178 RESID 23 (V): 0.224 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.383 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.288 RESID 26 (F): 1.742 ----- ----- ----- ----- -0.098 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.339 RESID 35 (S): -0.014 ----- ----- ----- ----- -0.000 RESID 36 (A): 1.885 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.235 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.401 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.562 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.394 ----- ----- ----- ----- -0.428 RESID 54 (V): -6.507 ----- ----- ----- ----- 0.501 RESID 55 (W): 0.190 ----- ----- ----- ----- -0.395 RESID 56 (T): -2.119 ----- ----- ----- ----- 0.013 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.159 RESID 60 (G): 0.416 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.195 ----- ----- ----- ----- -0.293 RESID 62 (H): 6.154 ----- ----- ----- ----- 0.248 RESID 64 (I): 6.118 ----- ----- ----- ----- 1.416 RESID 65 (A): -2.224 ----- ----- ----- ----- -0.276 RESID 66 (T): -6.255 ----- ----- ----- ----- -0.042 RESID 67 (R): -5.516 ----- ----- ----- ----- -0.878 RESID 68 (G): 2.668 ----- ----- ----- ----- 1.072 RESID 69 (Q): -1.025 ----- ----- ----- ----- 0.798 RESID 70 (L): -1.823 ----- ----- ----- ----- -1.427 RESID 73 (E): -4.553 ----- ----- ----- ----- -0.068 RESID 74 (A): 0.102 ----- ----- ----- ----- 0.400 RESID 78 (Y): -1.257 ----- ----- ----- ----- -0.285 RESID 83 (S): 5.704 ----- ----- ----- ----- 0.581 RESID 85 (C): -5.356 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.588 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.665 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.265 ----- ----- ----- ----- 0.360 RESID 109 (R): 0.163 ----- ----- ----- ----- -0.566 RESID 111 (F): 0.262 ----- ----- ----- ----- -0.578 RESID 126 (K): -1.111 ----- ----- ----- ----- -0.239 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.080 ----- ----- ----- ----- 0.512 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.309 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.203 ----- ----- ----- ----- 0.341 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.468 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.128 ----- ----- ----- ----- 0.707 RESID 219 (A): -2.741 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.629 ----- ----- ----- ----- -0.233 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.651 RESID 226 (G): 2.285 ----- ----- ----- ----- 0.279 RESID 227 (Q): 0.503 ----- ----- ----- ----- -0.268 RESID 228 (V): -0.697 ----- ----- ----- ----- -0.058 RESID 229 (N): -4.383 ----- ----- ----- ----- -0.359 RESID 230 (G): 0.364 ----- ----- ----- ----- 0.163 RESID 231 (R): -0.722 ----- ----- ----- ----- 0.360 RESID 233 (I): 0.015 ----- ----- ----- ----- -0.111 RESID 238 (A): -2.191 ----- ----- ----- ----- 0.453 RESID 239 (K): 3.811 ----- ----- ----- ----- 0.227 RESID 241 (M): -0.293 ----- ----- ----- ----- 0.236 RESID 243 (G): -1.513 ----- ----- ----- ----- 0.537 RESID 254 (V): -0.649 ----- ----- ----- ----- -1.343 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.285 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.396 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.891 ----- ----- ----- ----- -0.686 RESID 275 (I): 3.080 ----- ----- ----- ----- -0.353 RESID 276 (Q): -2.164 ----- ----- ----- ----- -0.534 RESID 279 (E): 4.898 ----- ----- ----- ----- 1.157 RESID 280 (R): 3.064 ----- ----- ----- ----- 1.030 RESID 284 (A): 1.388 ----- ----- ----- ----- 0.254 RESID 291 (R): -1.288 ----- ----- ----- ----- 0.400 RESID 292 (F): -1.731 ----- ----- ----- ----- 0.807 RESID 293 (S): -5.310 ----- ----- ----- ----- -1.436 RESID 299 (R): 0.359 ----- ----- ----- ----- -0.032 RESID 300 (I): 1.789 ----- ----- ----- ----- 1.115 RESID 301 (L): 3.389 ----- ----- ----- ----- -0.141 RESID 302 (T): 0.652 ----- ----- ----- ----- -0.140 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.100 RESID 306 (E): 1.505 ----- ----- ----- ----- -0.601 RESID 307 (F): 1.270 ----- ----- ----- ----- -0.151 RESID 308 (H): -2.087 ----- ----- ----- ----- 0.145 RESID 309 (G): -0.548 ----- ----- ----- ----- 0.134 RESID 310 (V): 2.764 ----- ----- ----- ----- 0.251 RESID 311 (Q): 1.239 ----- ----- ----- ----- -0.195 RESID 312 (L): 2.649 ----- ----- ----- ----- 0.250 RESID 313 (K): 3.515 ----- ----- ----- ----- -0.409 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.188 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.429 RESID 316 (D): 0.048 ----- ----- ----- ----- 0.608 RESID 317 (Q): -2.316 ----- ----- ----- ----- 0.481 RESID 319 (L): 1.047 ----- ----- ----- ----- -0.115 RESID 320 (L): 3.497 ----- ----- ----- ----- 0.904 RESID 323 (M): -6.381 ----- ----- ----- ----- 0.137 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.216 ----- ----- ----- ----- 0.485 RESID 332 (N): -0.439 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.096 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.019 RESID 336 (M): 2.062 ----- ----- ----- ----- 0.686 RESID 338 (V): -0.498 ----- ----- ----- ----- -0.107 RESID 339 (D): 3.891 ----- ----- ----- ----- 1.248 RESID 340 (F): 0.364 ----- ----- ----- ----- 0.786 RESID 341 (S): 4.478 ----- ----- ----- ----- 0.732 RESID 342 (R): 1.658 ----- ----- ----- ----- -0.371 RESID 347 (H): 0.947 ----- ----- ----- ----- -0.065 RESID 356 (L): -1.511 ----- ----- ----- ----- -0.657 RESID 360 (Q): -1.246 ----- ----- ----- ----- 1.230 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.485 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.361 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.001 RESID 394 (G): 1.341 ----- ----- ----- ----- -1.277 RESID 395 (I): 4.820 ----- ----- ----- ----- 0.313 RESID 398 (G): -4.678 ----- ----- ----- ----- 0.056 RESID 400 (Q): -0.066 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.264 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 173 Average Difference: -0.045 +/- 2.917 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: 0.607 ppm Count: 173 Average Difference: 0.026 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (A): N 130.300 130.300 127.982 2.318 RESID 12 (A): H 8.640 8.640 8.681 -0.041 RESID 14 (L): N 127.100 127.100 125.869 1.231 RESID 14 (L): H 8.400 8.400 8.234 0.166 RESID 17 (H): N 111.900 111.900 115.148 -3.248 RESID 17 (H): H 7.620 7.620 7.774 -0.154 RESID 18 (V): N 127.700 127.700 123.313 4.387 RESID 18 (V): H 6.790 6.790 6.831 -0.041 RESID 20 (E): N 121.600 121.600 122.022 -0.422 RESID 20 (E): H 8.620 8.620 8.944 -0.324 RESID 21 (H): N 114.200 114.200 114.437 -0.237 RESID 21 (H): H 7.830 7.830 8.285 -0.455 RESID 22 (L): N 119.300 119.300 119.788 -0.488 RESID 22 (L): H 7.140 7.140 7.318 -0.178 RESID 23 (V): N 120.900 120.900 120.676 0.224 RESID 23 (V): H 7.080 7.080 7.402 -0.322 RESID 24 (F): N 133.900 133.900 128.589 5.311 RESID 24 (F): H 9.200 9.200 8.818 0.382 RESID 25 (D): N 126.600 126.600 129.536 -2.936 RESID 25 (D): H 8.100 8.100 8.388 -0.288 RESID 26 (F): N 125.200 125.200 123.458 1.742 RESID 26 (F): H 8.260 8.260 8.359 -0.099 RESID 27 (D): N 133.400 133.400 128.832 4.568 RESID 27 (D): H 8.070 8.070 8.212 -0.142 RESID 30 (N): N 116.600 116.600 117.240 -0.640 RESID 30 (N): H 6.670 6.670 7.371 -0.701 RESID 34 (L): N 120.200 120.200 122.730 -2.530 RESID 34 (L): H 7.180 7.180 7.519 -0.339 RESID 35 (S): N 114.900 114.900 114.914 -0.014 RESID 35 (S): H 8.540 8.540 8.540 -0.000 RESID 36 (A): N 124.900 124.900 123.016 1.884 RESID 36 (A): H 7.770 7.770 7.352 0.418 RESID 37 (G): N 110.000 110.000 105.257 4.743 RESID 37 (G): H 7.370 7.370 7.336 0.034 RESID 39 (Q): N 122.900 122.900 117.732 5.168 RESID 39 (Q): H 7.700 7.700 8.935 -1.235 RESID 40 (E): N 121.500 121.500 119.584 1.916 RESID 40 (E): H 9.850 9.850 8.292 1.558 RESID 44 (V): N 120.000 120.000 116.710 3.290 RESID 44 (V): H 7.090 7.090 7.491 -0.401 RESID 46 (Q): N 112.500 112.500 114.751 -2.251 RESID 46 (Q): H 7.460 7.460 7.643 -0.183 RESID 47 (E): N 121.500 121.500 121.537 -0.037 RESID 47 (E): H 6.780 6.780 7.522 -0.742 RESID 48 (S): N 116.000 116.000 118.301 -2.301 RESID 48 (S): H 8.560 8.560 8.813 -0.253 RESID 49 (N): N 116.900 116.900 117.473 -0.573 RESID 49 (N): H 8.270 8.270 8.384 -0.114 RESID 50 (V): N 126.200 126.200 123.638 2.562 RESID 50 (V): H 7.700 7.700 7.502 0.198 RESID 52 (D): N 118.000 118.000 117.606 0.394 RESID 52 (D): H 8.040 8.040 8.468 -0.428 RESID 54 (V): N 114.000 114.000 120.508 -6.508 RESID 54 (V): H 8.530 8.530 8.029 0.501 RESID 55 (W): N 123.300 123.300 123.111 0.189 RESID 55 (W): H 8.920 8.920 9.315 -0.395 RESID 56 (T): N 120.300 120.300 122.420 -2.120 RESID 56 (T): H 7.860 7.860 7.847 0.013 RESID 59 (N): N 115.300 115.300 118.501 -3.201 RESID 59 (N): H 9.250 9.250 9.092 0.158 RESID 60 (G): N 104.300 104.300 103.885 0.415 RESID 60 (G): H 8.810 8.810 8.563 0.247 RESID 61 (G): N 112.200 112.200 110.005 2.195 RESID 61 (G): H 7.430 7.430 7.724 -0.294 RESID 62 (H): N 121.900 121.900 115.746 6.154 RESID 62 (H): H 7.100 7.100 6.853 0.247 RESID 64 (I): N 126.000 126.000 119.883 6.117 RESID 64 (I): H 10.360 10.360 8.945 1.415 RESID 65 (A): N 128.900 128.900 131.125 -2.225 RESID 65 (A): H 7.840 7.840 8.117 -0.277 RESID 66 (T): N 109.300 109.300 115.555 -6.255 RESID 66 (T): H 8.600 8.600 8.643 -0.043 RESID 67 (R): N 115.000 115.000 120.517 -5.517 RESID 67 (R): H 6.420 6.420 7.299 -0.879 RESID 68 (G): N 112.600 112.600 109.933 2.667 RESID 68 (G): H 10.340 10.340 9.268 1.072 RESID 69 (Q): N 120.100 120.100 121.126 -1.026 RESID 69 (Q): H 8.910 8.910 8.113 0.797 RESID 70 (L): N 117.400 117.400 119.225 -1.825 RESID 70 (L): H 6.410 6.410 7.839 -1.429 RESID 73 (E): N 115.100 115.100 119.678 -4.578 RESID 73 (E): H 7.780 7.780 7.859 -0.079 RESID 74 (A): N 121.500 121.500 121.403 0.097 RESID 74 (A): H 8.150 8.150 7.757 0.393 RESID 78 (Y): N 121.800 121.800 123.061 -1.261 RESID 78 (Y): H 7.350 7.350 7.638 -0.288 RESID 83 (S): N 127.400 127.400 121.698 5.702 RESID 83 (S): H 9.970 9.970 9.389 0.581 RESID 85 (C): N 111.600 111.600 116.956 -5.356 RESID 85 (C): H 5.690 5.690 7.944 -2.254 RESID 90 (R): N 124.800 124.800 127.216 -2.416 RESID 90 (R): H 9.410 9.410 8.822 0.588 RESID 91 (E): N 116.300 116.300 116.131 0.169 RESID 91 (E): H 9.340 9.340 8.566 0.774 RESID 92 (A): N 123.600 123.600 122.330 1.270 RESID 92 (A): H 7.120 7.120 8.612 -1.492 RESID 93 (G): N 104.600 104.600 106.352 -1.752 RESID 93 (G): H 7.350 7.350 7.723 -0.373 RESID 95 (A): N 120.400 120.400 121.641 -1.241 RESID 95 (A): H 6.820 6.820 7.485 -0.665 RESID 96 (Y): N 121.800 121.800 120.714 1.086 RESID 96 (Y): H 7.300 7.300 7.414 -0.114 RESID 107 (E): N 128.200 128.200 118.935 9.265 RESID 107 (E): H 8.760 8.760 8.399 0.361 RESID 109 (R): N 119.400 119.400 119.145 0.255 RESID 109 (R): H 7.590 7.590 8.152 -0.562 RESID 111 (F): N 118.100 118.100 117.837 0.263 RESID 111 (F): H 7.130 7.130 7.706 -0.576 RESID 126 (K): N 119.200 119.200 120.312 -1.112 RESID 126 (K): H 7.220 7.220 7.460 -0.240 RESID 130 (R): N 121.500 121.500 119.671 1.829 RESID 130 (R): H 7.790 7.790 8.245 -0.455 RESID 137 (S): N 115.900 115.900 116.364 -0.464 RESID 137 (S): H 8.320 8.320 8.247 0.073 RESID 140 (E): N 120.300 120.300 120.379 -0.079 RESID 140 (E): H 8.590 8.590 8.078 0.512 RESID 141 (S): N 113.100 113.100 114.170 -1.070 RESID 141 (S): H 7.480 7.480 7.876 -0.396 RESID 145 (Q): N 114.300 114.300 118.178 -3.878 RESID 145 (Q): H 8.320 8.320 7.990 0.330 RESID 146 (G): N 102.100 102.100 106.320 -4.220 RESID 146 (G): H 6.490 6.490 7.891 -1.401 RESID 147 (Q): N 111.500 111.500 114.548 -3.048 RESID 147 (Q): H 5.880 5.880 6.832 -0.952 RESID 148 (C): N 110.800 110.800 115.356 -4.556 RESID 148 (C): H 8.230 8.230 8.539 -0.309 RESID 149 (N): N 120.100 120.100 121.072 -0.972 RESID 149 (N): H 9.130 9.130 9.072 0.058 RESID 150 (F): N 124.300 124.300 125.442 -1.142 RESID 150 (F): H 9.280 9.280 8.072 1.208 RESID 151 (T): N 109.000 109.000 110.571 -1.571 RESID 151 (T): H 7.180 7.180 8.225 -1.044 RESID 152 (E): N 119.000 119.000 120.517 -1.517 RESID 152 (E): H 6.250 6.250 7.789 -1.539 RESID 153 (D): N 115.000 115.000 117.732 -2.732 RESID 153 (D): H 8.580 8.580 8.368 0.212 RESID 154 (Y): N 116.500 116.500 118.351 -1.851 RESID 154 (Y): H 7.160 7.160 7.634 -0.474 RESID 156 (E): N 106.900 106.900 117.005 -10.105 RESID 156 (E): H 7.570 7.570 7.724 -0.154 RESID 163 (F): N 121.800 121.800 121.925 -0.125 RESID 163 (F): H 7.950 7.950 7.469 0.481 RESID 168 (G): N 109.500 109.500 106.297 3.203 RESID 168 (G): H 7.900 7.900 7.559 0.341 RESID 169 (L): N 122.800 122.800 119.996 2.804 RESID 169 (L): H 8.490 8.490 8.078 0.412 RESID 171 (E): N 123.500 123.500 123.463 0.037 RESID 171 (E): H 8.790 8.790 9.025 -0.235 RESID 172 (E): N 120.500 120.500 118.332 2.168 RESID 172 (E): H 9.410 9.410 8.556 0.854 RESID 189 (G): N 110.600 110.600 108.719 1.881 RESID 189 (G): H 8.490 8.490 8.234 0.256 RESID 193 (F): N 123.800 123.800 121.402 2.398 RESID 193 (F): H 8.550 8.550 8.643 -0.093 RESID 196 (A): N 125.400 125.400 122.162 3.238 RESID 196 (A): H 7.640 7.640 7.703 -0.063 RESID 199 (A): N 121.800 121.800 122.441 -0.641 RESID 199 (A): H 7.380 7.380 7.847 -0.467 RESID 200 (L): N 124.400 124.400 120.125 4.275 RESID 200 (L): H 7.850 7.850 7.635 0.215 RESID 207 (I): N 120.200 120.200 118.783 1.417 RESID 207 (I): H 6.540 6.540 7.008 -0.468 RESID 209 (E): N 117.200 117.200 119.666 -2.466 RESID 209 (E): H 7.690 7.690 7.682 0.008 RESID 214 (K): N 115.700 115.700 120.193 -4.493 RESID 214 (K): H 8.040 8.040 8.148 -0.108 RESID 216 (G): N 111.500 111.500 111.371 0.129 RESID 216 (G): H 8.530 8.530 7.822 0.708 RESID 219 (A): N 118.900 118.900 121.640 -2.740 RESID 219 (A): H 8.540 8.540 8.407 0.133 RESID 223 (V): N 119.500 119.500 118.871 0.629 RESID 223 (V): H 7.900 7.900 8.133 -0.233 RESID 224 (A): N 116.800 116.800 122.675 -5.875 RESID 224 (A): H 9.020 9.020 8.369 0.651 RESID 226 (G): N 110.200 110.200 107.907 2.293 RESID 226 (G): H 7.700 7.700 7.422 0.278 RESID 227 (Q): N 118.700 118.700 118.182 0.518 RESID 227 (Q): H 8.170 8.170 8.444 -0.274 RESID 228 (V): N 117.900 117.900 118.596 -0.696 RESID 228 (V): H 8.900 8.900 8.958 -0.058 RESID 229 (N): N 121.900 121.900 126.282 -4.382 RESID 229 (N): H 8.900 8.900 9.258 -0.358 RESID 230 (G): N 103.600 103.600 103.236 0.364 RESID 230 (G): H 8.580 8.580 8.416 0.164 RESID 231 (R): N 119.300 119.300 120.021 -0.721 RESID 231 (R): H 7.950 7.950 7.590 0.360 RESID 233 (I): N 127.400 127.400 127.384 0.016 RESID 233 (I): H 8.250 8.250 8.361 -0.111 RESID 238 (A): N 119.900 119.900 122.091 -2.191 RESID 238 (A): H 8.610 8.610 8.157 0.453 RESID 239 (K): N 122.500 122.500 118.689 3.811 RESID 239 (K): H 8.180 8.180 7.953 0.227 RESID 241 (M): N 120.400 120.400 120.692 -0.292 RESID 241 (M): H 8.140 8.140 7.904 0.236 RESID 243 (G): N 106.400 106.400 107.913 -1.513 RESID 243 (G): H 8.740 8.740 8.203 0.537 RESID 254 (V): N 118.500 118.500 119.149 -0.649 RESID 254 (V): H 7.060 7.060 8.404 -1.344 RESID 260 (S): N 109.100 109.100 114.983 -5.883 RESID 260 (S): H 7.030 7.030 7.722 -0.692 RESID 261 (M): N 118.900 118.900 119.926 -1.026 RESID 261 (M): H 6.470 6.470 7.988 -1.518 RESID 266 (K): N 116.400 116.400 116.353 0.047 RESID 266 (K): H 7.260 7.260 7.286 -0.026 RESID 267 (S): N 114.800 114.800 114.609 0.191 RESID 267 (S): H 7.110 7.110 7.258 -0.148 RESID 269 (E): N 117.700 117.700 118.985 -1.285 RESID 269 (E): H 8.990 8.990 8.587 0.403 RESID 271 (R): N 117.900 117.900 119.296 -1.396 RESID 271 (R): H 7.550 7.550 7.740 -0.190 RESID 273 (E): N 119.200 119.200 120.704 -1.504 RESID 273 (E): H 7.470 7.470 7.793 -0.323 RESID 274 (L): N 115.700 115.700 118.591 -2.891 RESID 274 (L): H 6.990 6.990 7.675 -0.685 RESID 275 (I): N 122.000 122.000 118.919 3.081 RESID 275 (I): H 7.570 7.570 7.923 -0.353 RESID 276 (Q): N 116.600 116.600 118.764 -2.164 RESID 276 (Q): H 7.500 7.500 8.034 -0.534 RESID 279 (E): N 122.500 122.500 117.650 4.850 RESID 279 (E): H 10.010 10.010 8.855 1.155 RESID 280 (R): N 121.300 121.300 118.239 3.061 RESID 280 (R): H 8.500 8.500 7.467 1.033 RESID 284 (A): N 123.100 123.100 121.711 1.389 RESID 284 (A): H 8.510 8.510 8.256 0.254 RESID 291 (R): N 119.500 119.500 120.788 -1.288 RESID 291 (R): H 8.210 8.210 7.810 0.400 RESID 292 (F): N 115.500 115.500 117.231 -1.731 RESID 292 (F): H 8.570 8.570 7.762 0.808 RESID 293 (S): N 110.600 110.600 115.910 -5.310 RESID 293 (S): H 5.950 5.950 7.386 -1.435 RESID 299 (R): N 117.700 117.700 117.342 0.358 RESID 299 (R): H 8.260 8.260 8.293 -0.033 RESID 300 (I): N 122.000 122.000 120.211 1.789 RESID 300 (I): H 9.560 9.560 8.445 1.115 RESID 301 (L): N 131.900 131.900 128.511 3.389 RESID 301 (L): H 8.800 8.800 8.941 -0.141 RESID 302 (T): N 116.800 116.800 116.148 0.652 RESID 302 (T): H 8.680 8.680 8.820 -0.140 RESID 303 (S): N 112.900 112.900 115.375 -2.475 RESID 303 (S): H 7.500 7.500 7.487 0.013 RESID 304 (D): N 121.800 121.800 121.112 0.688 RESID 304 (D): H 8.500 8.500 8.591 -0.091 RESID 305 (Y): N 126.500 126.500 123.411 3.089 RESID 305 (Y): H 8.390 8.390 8.490 -0.100 RESID 306 (E): N 130.500 130.500 128.995 1.505 RESID 306 (E): H 7.720 7.720 8.321 -0.601 RESID 307 (F): N 130.200 130.200 128.931 1.269 RESID 307 (F): H 8.480 8.480 8.631 -0.151 RESID 308 (H): N 124.200 124.200 126.288 -2.088 RESID 308 (H): H 8.980 8.980 8.835 0.145 RESID 309 (G): N 102.900 102.900 103.448 -0.548 RESID 309 (G): H 8.360 8.360 8.226 0.134 RESID 310 (V): N 124.100 124.100 121.336 2.764 RESID 310 (V): H 7.500 7.500 7.249 0.251 RESID 311 (Q): N 126.400 126.400 125.162 1.238 RESID 311 (Q): H 8.400 8.400 8.595 -0.195 RESID 312 (L): N 128.800 128.800 126.152 2.648 RESID 312 (L): H 8.630 8.630 8.380 0.250 RESID 313 (K): N 125.100 125.100 121.585 3.515 RESID 313 (K): H 8.550 8.550 8.959 -0.409 RESID 314 (K): N 122.300 122.300 126.446 -4.146 RESID 314 (K): H 8.730 8.730 8.918 -0.188 RESID 315 (G): N 117.700 117.700 115.307 2.393 RESID 315 (G): H 8.590 8.590 9.019 -0.429 RESID 316 (D): N 123.100 123.100 123.052 0.048 RESID 316 (D): H 8.960 8.960 8.352 0.608 RESID 317 (Q): N 119.300 119.300 121.616 -2.316 RESID 317 (Q): H 9.500 9.500 9.019 0.481 RESID 319 (L): N 131.600 131.600 130.554 1.046 RESID 319 (L): H 9.090 9.090 9.205 -0.115 RESID 320 (L): N 132.200 132.200 128.704 3.496 RESID 320 (L): H 8.860 8.860 7.957 0.903 RESID 323 (M): N 113.300 113.300 119.681 -6.381 RESID 323 (M): H 7.600 7.600 7.464 0.136 RESID 329 (E): N 132.500 132.500 127.062 5.438 RESID 329 (E): H 9.520 9.520 8.848 0.672 RESID 330 (R): N 119.300 119.300 117.084 2.216 RESID 330 (R): H 8.630 8.630 8.145 0.485 RESID 332 (N): N 117.000 117.000 117.438 -0.438 RESID 332 (N): H 7.830 7.830 8.158 -0.328 RESID 333 (A): N 124.700 124.700 125.331 -0.631 RESID 333 (A): H 8.510 8.510 8.605 -0.095 RESID 334 (C): N 123.200 123.200 118.643 4.557 RESID 334 (C): H 9.200 9.200 9.218 -0.018 RESID 336 (M): N 116.200 116.200 114.138 2.062 RESID 336 (M): H 8.750 8.750 8.064 0.686 RESID 338 (V): N 127.100 127.100 127.597 -0.497 RESID 338 (V): H 8.060 8.060 8.167 -0.107 RESID 339 (D): N 131.600 131.600 127.709 3.891 RESID 339 (D): H 10.090 10.090 8.842 1.248 RESID 340 (F): N 124.800 124.800 124.432 0.368 RESID 340 (F): H 9.520 9.520 8.734 0.786 RESID 341 (S): N 116.500 116.500 112.020 4.480 RESID 341 (S): H 8.670 8.670 7.938 0.732 RESID 342 (R): N 124.700 124.700 123.040 1.660 RESID 342 (R): H 7.170 7.170 7.540 -0.370 RESID 347 (H): N 121.900 121.900 120.921 0.979 RESID 347 (H): H 8.190 8.190 8.254 -0.064 RESID 356 (L): N 119.400 119.400 120.918 -1.518 RESID 356 (L): H 6.890 6.890 7.546 -0.656 RESID 360 (Q): N 118.500 118.500 119.706 -1.206 RESID 360 (Q): H 8.690 8.690 7.480 1.210 RESID 380 (D): N 116.900 116.900 117.240 -0.340 RESID 380 (D): H 8.130 8.130 8.132 -0.002 RESID 381 (F): N 119.400 119.400 119.208 0.192 RESID 381 (F): H 6.600 6.600 7.803 -1.203 RESID 382 (S): N 111.600 111.600 114.343 -2.743 RESID 382 (S): H 9.040 9.040 8.850 0.190 RESID 384 (A): N 132.000 132.000 130.854 1.146 RESID 384 (A): H 8.150 8.150 8.635 -0.485 RESID 387 (A): N 124.100 124.100 123.897 0.203 RESID 387 (A): H 7.580 7.580 7.667 -0.087 RESID 388 (Q): N 123.000 123.000 121.728 1.272 RESID 388 (Q): H 8.410 8.410 8.486 -0.076 RESID 389 (I): N 127.100 127.100 124.739 2.361 RESID 389 (I): H 8.580 8.580 8.524 0.056 RESID 390 (Q): N 130.000 130.000 126.536 3.464 RESID 390 (Q): H 9.520 9.520 8.785 0.735 RESID 391 (H): N 125.800 125.800 121.397 4.403 RESID 391 (H): H 9.010 9.010 8.652 0.358 RESID 392 (K): N 119.200 119.200 119.577 -0.377 RESID 392 (K): H 8.890 8.890 8.891 -0.001 RESID 394 (G): N 110.200 110.200 108.859 1.341 RESID 394 (G): H 6.690 6.690 7.967 -1.277 RESID 395 (I): N 125.600 125.600 120.780 4.820 RESID 395 (I): H 8.330 8.330 8.017 0.313 RESID 398 (G): N 103.000 103.000 107.679 -4.679 RESID 398 (G): H 8.500 8.500 8.444 0.056 RESID 400 (Q): N 126.200 126.200 126.266 -0.066 RESID 400 (Q): H 8.900 8.900 8.838 0.062 RESID 401 (A): N 117.600 117.600 117.668 -0.068 RESID 401 (A): H 7.290 7.290 7.810 -0.520 RESID 402 (L): N 119.900 119.900 121.745 -1.845 RESID 402 (L): H 8.620 8.620 8.610 0.010 RESID 405 (V): N 114.400 114.400 113.898 0.502 RESID 405 (V): H 9.210 9.210 9.015 0.195 RESID 409 (A): N 121.900 121.900 122.478 -0.578 RESID 409 (A): H 8.630 8.630 7.881 0.749 RESID 410 (T): N 108.400 108.400 111.149 -2.749 RESID 410 (T): H 8.120 8.120 7.856 0.264 RESID 411 (T): N 112.600 112.600 113.482 -0.882 RESID 411 (T): H 7.250 7.250 7.054 0.196 RESID 412 (K): N 121.200 121.200 119.146 2.054 RESID 412 (K): H 8.950 8.950 8.114 0.836 RESID 413 (A): N 125.700 125.700 127.238 -1.538 RESID 413 (A): H 8.040 8.040 8.373 -0.333 N HA C CA CB H RESID 14 (L): 1.231 ----- ----- ----- ----- 0.166 RESID 17 (H): -3.248 ----- ----- ----- ----- -0.154 RESID 18 (V): 4.387 ----- ----- ----- ----- -0.041 RESID 20 (E): -0.422 ----- ----- ----- ----- -0.324 RESID 21 (H): -0.237 ----- ----- ----- ----- -0.455 RESID 22 (L): -0.488 ----- ----- ----- ----- -0.178 RESID 23 (V): 0.224 ----- ----- ----- ----- -0.322 RESID 24 (F): 5.311 ----- ----- ----- ----- 0.382 RESID 25 (D): -2.936 ----- ----- ----- ----- -0.288 RESID 26 (F): 1.742 ----- ----- ----- ----- -0.099 RESID 27 (D): 4.568 ----- ----- ----- ----- -0.142 RESID 30 (N): -0.640 ----- ----- ----- ----- -0.701 RESID 34 (L): -2.530 ----- ----- ----- ----- -0.339 RESID 35 (S): -0.014 ----- ----- ----- ----- -0.000 RESID 36 (A): 1.884 ----- ----- ----- ----- 0.418 RESID 37 (G): 4.743 ----- ----- ----- ----- 0.034 RESID 39 (Q): 5.168 ----- ----- ----- ----- -1.235 RESID 40 (E): 1.916 ----- ----- ----- ----- 1.558 RESID 44 (V): 3.290 ----- ----- ----- ----- -0.401 RESID 46 (Q): -2.251 ----- ----- ----- ----- -0.183 RESID 47 (E): -0.037 ----- ----- ----- ----- -0.742 RESID 48 (S): -2.301 ----- ----- ----- ----- -0.253 RESID 49 (N): -0.573 ----- ----- ----- ----- -0.114 RESID 50 (V): 2.562 ----- ----- ----- ----- 0.198 RESID 52 (D): 0.394 ----- ----- ----- ----- -0.428 RESID 54 (V): -6.508 ----- ----- ----- ----- 0.501 RESID 55 (W): 0.189 ----- ----- ----- ----- -0.395 RESID 56 (T): -2.120 ----- ----- ----- ----- 0.013 RESID 59 (N): -3.201 ----- ----- ----- ----- 0.158 RESID 60 (G): 0.415 ----- ----- ----- ----- 0.247 RESID 61 (G): 2.195 ----- ----- ----- ----- -0.294 RESID 62 (H): 6.154 ----- ----- ----- ----- 0.247 RESID 64 (I): 6.117 ----- ----- ----- ----- 1.415 RESID 65 (A): -2.225 ----- ----- ----- ----- -0.277 RESID 66 (T): -6.255 ----- ----- ----- ----- -0.043 RESID 67 (R): -5.517 ----- ----- ----- ----- -0.879 RESID 68 (G): 2.667 ----- ----- ----- ----- 1.072 RESID 69 (Q): -1.026 ----- ----- ----- ----- 0.797 RESID 70 (L): -1.825 ----- ----- ----- ----- -1.429 RESID 73 (E): -4.578 ----- ----- ----- ----- -0.079 RESID 74 (A): 0.097 ----- ----- ----- ----- 0.393 RESID 78 (Y): -1.261 ----- ----- ----- ----- -0.288 RESID 83 (S): 5.702 ----- ----- ----- ----- 0.581 RESID 85 (C): -5.356 ----- ----- ----- ----- -2.254 RESID 90 (R): -2.416 ----- ----- ----- ----- 0.588 RESID 91 (E): 0.169 ----- ----- ----- ----- 0.774 RESID 92 (A): 1.270 ----- ----- ----- ----- -1.492 RESID 93 (G): -1.752 ----- ----- ----- ----- -0.373 RESID 95 (A): -1.241 ----- ----- ----- ----- -0.665 RESID 96 (Y): 1.086 ----- ----- ----- ----- -0.114 RESID 107 (E): 9.265 ----- ----- ----- ----- 0.361 RESID 109 (R): 0.255 ----- ----- ----- ----- -0.562 RESID 111 (F): 0.263 ----- ----- ----- ----- -0.576 RESID 126 (K): -1.112 ----- ----- ----- ----- -0.240 RESID 130 (R): 1.829 ----- ----- ----- ----- -0.455 RESID 137 (S): -0.464 ----- ----- ----- ----- 0.073 RESID 140 (E): -0.079 ----- ----- ----- ----- 0.512 RESID 141 (S): -1.070 ----- ----- ----- ----- -0.396 RESID 145 (Q): -3.878 ----- ----- ----- ----- 0.330 RESID 146 (G): -4.220 ----- ----- ----- ----- -1.401 RESID 147 (Q): -3.048 ----- ----- ----- ----- -0.952 RESID 148 (C): -4.556 ----- ----- ----- ----- -0.309 RESID 149 (N): -0.972 ----- ----- ----- ----- 0.058 RESID 150 (F): -1.142 ----- ----- ----- ----- 1.208 RESID 151 (T): -1.571 ----- ----- ----- ----- -1.044 RESID 152 (E): -1.517 ----- ----- ----- ----- -1.539 RESID 153 (D): -2.732 ----- ----- ----- ----- 0.212 RESID 154 (Y): -1.851 ----- ----- ----- ----- -0.474 RESID 156 (E): -10.105 ----- ----- ----- ----- -0.154 RESID 163 (F): -0.125 ----- ----- ----- ----- 0.481 RESID 168 (G): 3.203 ----- ----- ----- ----- 0.341 RESID 169 (L): 2.804 ----- ----- ----- ----- 0.412 RESID 171 (E): 0.037 ----- ----- ----- ----- -0.235 RESID 172 (E): 2.168 ----- ----- ----- ----- 0.854 RESID 189 (G): 1.881 ----- ----- ----- ----- 0.256 RESID 193 (F): 2.398 ----- ----- ----- ----- -0.093 RESID 196 (A): 3.238 ----- ----- ----- ----- -0.063 RESID 199 (A): -0.641 ----- ----- ----- ----- -0.467 RESID 200 (L): 4.275 ----- ----- ----- ----- 0.215 RESID 207 (I): 1.417 ----- ----- ----- ----- -0.468 RESID 209 (E): -2.466 ----- ----- ----- ----- 0.008 RESID 214 (K): -4.493 ----- ----- ----- ----- -0.108 RESID 216 (G): 0.129 ----- ----- ----- ----- 0.708 RESID 219 (A): -2.740 ----- ----- ----- ----- 0.133 RESID 223 (V): 0.629 ----- ----- ----- ----- -0.233 RESID 224 (A): -5.875 ----- ----- ----- ----- 0.651 RESID 226 (G): 2.293 ----- ----- ----- ----- 0.278 RESID 227 (Q): 0.518 ----- ----- ----- ----- -0.274 RESID 228 (V): -0.696 ----- ----- ----- ----- -0.058 RESID 229 (N): -4.382 ----- ----- ----- ----- -0.358 RESID 230 (G): 0.364 ----- ----- ----- ----- 0.164 RESID 231 (R): -0.721 ----- ----- ----- ----- 0.360 RESID 233 (I): 0.016 ----- ----- ----- ----- -0.111 RESID 238 (A): -2.191 ----- ----- ----- ----- 0.453 RESID 239 (K): 3.811 ----- ----- ----- ----- 0.227 RESID 241 (M): -0.292 ----- ----- ----- ----- 0.236 RESID 243 (G): -1.513 ----- ----- ----- ----- 0.537 RESID 254 (V): -0.649 ----- ----- ----- ----- -1.344 RESID 260 (S): -5.883 ----- ----- ----- ----- -0.692 RESID 261 (M): -1.026 ----- ----- ----- ----- -1.518 RESID 266 (K): 0.047 ----- ----- ----- ----- -0.026 RESID 267 (S): 0.191 ----- ----- ----- ----- -0.148 RESID 269 (E): -1.285 ----- ----- ----- ----- 0.403 RESID 271 (R): -1.396 ----- ----- ----- ----- -0.190 RESID 273 (E): -1.504 ----- ----- ----- ----- -0.323 RESID 274 (L): -2.891 ----- ----- ----- ----- -0.685 RESID 275 (I): 3.081 ----- ----- ----- ----- -0.353 RESID 276 (Q): -2.164 ----- ----- ----- ----- -0.534 RESID 279 (E): 4.850 ----- ----- ----- ----- 1.155 RESID 280 (R): 3.061 ----- ----- ----- ----- 1.033 RESID 284 (A): 1.389 ----- ----- ----- ----- 0.254 RESID 291 (R): -1.288 ----- ----- ----- ----- 0.400 RESID 292 (F): -1.731 ----- ----- ----- ----- 0.808 RESID 293 (S): -5.310 ----- ----- ----- ----- -1.435 RESID 299 (R): 0.358 ----- ----- ----- ----- -0.033 RESID 300 (I): 1.789 ----- ----- ----- ----- 1.115 RESID 301 (L): 3.389 ----- ----- ----- ----- -0.141 RESID 302 (T): 0.652 ----- ----- ----- ----- -0.140 RESID 303 (S): -2.475 ----- ----- ----- ----- 0.013 RESID 304 (D): 0.688 ----- ----- ----- ----- -0.091 RESID 305 (Y): 3.089 ----- ----- ----- ----- -0.100 RESID 306 (E): 1.505 ----- ----- ----- ----- -0.601 RESID 307 (F): 1.269 ----- ----- ----- ----- -0.151 RESID 308 (H): -2.088 ----- ----- ----- ----- 0.145 RESID 309 (G): -0.548 ----- ----- ----- ----- 0.134 RESID 310 (V): 2.764 ----- ----- ----- ----- 0.251 RESID 311 (Q): 1.238 ----- ----- ----- ----- -0.195 RESID 312 (L): 2.648 ----- ----- ----- ----- 0.250 RESID 313 (K): 3.515 ----- ----- ----- ----- -0.409 RESID 314 (K): -4.146 ----- ----- ----- ----- -0.188 RESID 315 (G): 2.393 ----- ----- ----- ----- -0.429 RESID 316 (D): 0.048 ----- ----- ----- ----- 0.608 RESID 317 (Q): -2.316 ----- ----- ----- ----- 0.481 RESID 319 (L): 1.046 ----- ----- ----- ----- -0.115 RESID 320 (L): 3.496 ----- ----- ----- ----- 0.903 RESID 323 (M): -6.381 ----- ----- ----- ----- 0.136 RESID 329 (E): 5.438 ----- ----- ----- ----- 0.672 RESID 330 (R): 2.216 ----- ----- ----- ----- 0.485 RESID 332 (N): -0.438 ----- ----- ----- ----- -0.328 RESID 333 (A): -0.631 ----- ----- ----- ----- -0.095 RESID 334 (C): 4.557 ----- ----- ----- ----- -0.018 RESID 336 (M): 2.062 ----- ----- ----- ----- 0.686 RESID 338 (V): -0.497 ----- ----- ----- ----- -0.107 RESID 339 (D): 3.891 ----- ----- ----- ----- 1.248 RESID 340 (F): 0.368 ----- ----- ----- ----- 0.786 RESID 341 (S): 4.480 ----- ----- ----- ----- 0.732 RESID 342 (R): 1.660 ----- ----- ----- ----- -0.370 RESID 347 (H): 0.979 ----- ----- ----- ----- -0.064 RESID 356 (L): -1.518 ----- ----- ----- ----- -0.656 RESID 360 (Q): -1.206 ----- ----- ----- ----- 1.210 RESID 380 (D): -0.340 ----- ----- ----- ----- -0.002 RESID 381 (F): 0.192 ----- ----- ----- ----- -1.203 RESID 382 (S): -2.743 ----- ----- ----- ----- 0.190 RESID 384 (A): 1.146 ----- ----- ----- ----- -0.485 RESID 387 (A): 0.203 ----- ----- ----- ----- -0.087 RESID 388 (Q): 1.272 ----- ----- ----- ----- -0.076 RESID 389 (I): 2.361 ----- ----- ----- ----- 0.056 RESID 390 (Q): 3.464 ----- ----- ----- ----- 0.735 RESID 391 (H): 4.403 ----- ----- ----- ----- 0.358 RESID 392 (K): -0.377 ----- ----- ----- ----- -0.001 RESID 394 (G): 1.341 ----- ----- ----- ----- -1.277 RESID 395 (I): 4.820 ----- ----- ----- ----- 0.313 RESID 398 (G): -4.679 ----- ----- ----- ----- 0.056 RESID 400 (Q): -0.066 ----- ----- ----- ----- 0.062 RESID 401 (A): -0.068 ----- ----- ----- ----- -0.520 RESID 402 (L): -1.845 ----- ----- ----- ----- 0.010 RESID 405 (V): 0.502 ----- ----- ----- ----- 0.195 RESID 409 (A): -0.578 ----- ----- ----- ----- 0.749 RESID 410 (T): -2.749 ----- ----- ----- ----- 0.264 RESID 411 (T): -0.882 ----- ----- ----- ----- 0.196 RESID 412 (K): 2.054 ----- ----- ----- ----- 0.836 RESID 413 (A): -1.538 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 173 Average Difference: -0.045 +/- 2.917 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: 0.607 ppm Count: 173 Average Difference: 0.026 +/- 0.608 ppm