For BMRB entry 19403: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 120.918 2.852 RESID 2 (L): HA 4.320 4.320 4.271 0.049 RESID 2 (L): C 178.720 178.720 176.698 2.022 RESID 2 (L): CA 54.670 54.670 53.720 0.950 RESID 2 (L): CB 42.440 42.440 42.827 -0.387 RESID 2 (L): H 8.050 8.050 6.613 1.437 RESID 3 (I): N 122.420 122.420 128.477 -6.057 RESID 3 (I): HA 4.210 4.210 4.261 -0.051 RESID 3 (I): C 178.250 178.250 176.467 1.783 RESID 3 (I): CA 60.400 60.400 61.161 -0.761 RESID 3 (I): CB 38.270 38.270 38.518 -0.248 RESID 3 (I): H 8.080 8.080 8.544 -0.464 RESID 4 (T): N 117.190 117.190 115.397 1.793 RESID 4 (T): HA 4.300 4.300 4.199 0.101 RESID 4 (T): C 177.090 177.090 174.248 2.842 RESID 4 (T): CA 61.440 61.440 61.634 -0.194 RESID 4 (T): H 8.250 8.250 7.597 0.653 RESID 5 (G): N 110.030 110.030 105.632 4.398 RESID 5 (G): C 177.090 177.090 174.903 2.187 RESID 5 (G): CA 45.220 45.220 45.754 -0.534 RESID 5 (G): H 8.430 8.430 8.269 0.161 RESID 6 (T): N 113.900 113.900 117.048 -3.148 RESID 6 (T): HA 4.160 4.160 4.386 -0.226 RESID 6 (T): C 177.130 177.130 172.962 4.168 RESID 6 (T): CA 62.660 62.660 61.494 1.166 RESID 6 (T): CB 69.170 69.170 69.963 -0.793 RESID 6 (T): H 8.430 8.430 7.933 0.497 RESID 7 (E): N 122.220 122.220 125.020 -2.800 RESID 7 (E): HA 4.260 4.260 4.696 -0.436 RESID 7 (E): C 177.900 177.900 175.357 2.543 RESID 7 (E): CA 56.670 56.670 55.577 1.093 RESID 7 (E): CB 29.420 29.420 31.349 -1.929 RESID 7 (E): H 8.610 8.610 8.689 -0.079 RESID 8 (A): N 122.990 122.990 123.346 -0.356 RESID 8 (A): HA 4.260 4.260 5.043 -0.783 RESID 8 (A): C 179.120 179.120 176.813 2.307 RESID 8 (A): CA 52.070 52.070 50.361 1.709 RESID 8 (A): CB 19.530 19.530 20.758 -1.228 RESID 8 (A): H 7.910 7.910 8.294 -0.384 RESID 9 (S): N 114.870 114.870 118.636 -3.766 RESID 9 (S): HA 4.780 4.780 4.833 -0.053 RESID 9 (S): C 175.196 175.196 174.441 0.755 RESID 9 (S): CA 57.880 57.880 56.608 1.272 RESID 9 (S): CB 64.130 64.130 66.433 -2.303 RESID 9 (S): H 7.990 7.990 8.320 -0.330 RESID 10 (C): N 118.160 118.160 120.174 -2.014 RESID 10 (C): HA 4.760 4.760 4.506 0.254 RESID 10 (C): C 175.254 175.254 174.667 0.587 RESID 10 (C): CA 54.240 54.240 59.427 -5.187 RESID 10 (C): CB 45.910 45.910 28.569 17.341 RESID 10 (C): H 7.950 7.950 8.634 -0.684 RESID 11 (E): N 117.380 117.380 120.723 -3.343 RESID 11 (E): HA 4.460 4.460 4.400 0.060 RESID 11 (E): C 178.450 178.450 175.179 3.271 RESID 11 (E): CA 56.840 56.840 56.434 0.405 RESID 11 (E): CB 32.200 32.200 31.125 1.075 RESID 11 (E): H 8.390 8.390 7.600 0.790 RESID 12 (N): N 119.320 119.320 121.542 -2.222 RESID 12 (N): HA 4.870 4.870 4.788 0.082 RESID 12 (N): C 175.920 175.920 175.715 0.205 RESID 12 (N): CA 51.640 51.640 52.542 -0.902 RESID 12 (N): CB 37.660 37.660 37.975 -0.315 RESID 12 (N): H 8.430 8.430 8.708 -0.278 RESID 13 (E): N 124.740 124.740 127.242 -2.502 RESID 13 (E): HA 3.570 3.570 4.001 -0.431 RESID 13 (E): C 180.140 180.140 175.416 4.724 RESID 13 (E): CA 57.800 57.800 56.539 1.261 RESID 13 (E): H 8.290 8.290 9.163 -0.873 RESID 14 (G): N 114.870 114.870 108.219 6.651 RESID 14 (G): C 175.910 175.910 173.454 2.456 RESID 14 (G): CA 44.960 44.960 44.888 0.072 RESID 14 (G): H 9.480 9.480 8.416 1.064 RESID 15 (E): N 121.060 121.060 116.732 4.328 RESID 15 (E): HA 4.160 4.160 4.495 -0.335 RESID 15 (E): C 177.760 177.760 174.134 3.626 RESID 15 (E): CA 56.320 56.320 55.930 0.390 RESID 15 (E): CB 31.160 31.160 31.927 -0.766 RESID 15 (E): H 7.610 7.610 7.844 -0.234 RESID 16 (V): N 123.960 123.960 123.705 0.255 RESID 16 (V): HA 3.960 3.960 4.557 -0.597 RESID 16 (V): C 177.870 177.870 174.975 2.895 RESID 16 (V): CA 63.350 63.350 60.579 2.771 RESID 16 (V): CB 31.510 31.510 31.579 -0.069 RESID 16 (V): H 8.310 8.310 7.681 0.629 RESID 17 (L): N 127.250 127.250 120.574 6.676 RESID 17 (L): HA 4.450 4.450 4.149 0.301 RESID 17 (L): C 177.600 177.600 176.090 1.510 RESID 17 (L): CA 53.030 53.030 55.873 -2.843 RESID 17 (L): CB 44.440 44.440 42.347 2.093 RESID 17 (L): H 8.000 8.000 7.941 0.059 RESID 18 (H): N 121.450 121.450 120.908 0.542 RESID 18 (H): HA 4.770 4.770 4.951 -0.181 RESID 18 (H): C 176.690 176.690 174.161 2.529 RESID 18 (H): CA 54.670 54.670 51.740 2.930 RESID 18 (H): CB 30.380 30.380 31.717 -1.337 RESID 18 (H): H 8.560 8.560 8.502 0.058 RESID 19 (I): HA 4.420 4.420 3.922 0.498 RESID 19 (I): C 175.600 175.600 177.177 -1.577 RESID 19 (I): CA 57.710 57.710 64.225 -6.515 RESID 19 (I): CB 40.530 40.530 38.309 2.221 RESID 20 (P): HA 4.060 4.060 4.087 -0.027 RESID 20 (P): C 178.800 178.800 178.043 0.757 RESID 20 (P): CA 57.710 57.710 65.650 -7.940 RESID 20 (P): CB 40.530 40.530 30.952 9.578 RESID 21 (N): N 115.256 115.256 115.513 -0.257 RESID 21 (N): HA 4.290 4.290 4.742 -0.452 RESID 21 (N): C 176.710 176.710 176.946 -0.236 RESID 21 (N): CA 55.710 55.710 55.173 0.537 RESID 21 (N): CB 37.750 37.750 38.928 -1.178 RESID 21 (N): H 8.820 8.820 7.572 1.248 RESID 22 (I): N 118.350 118.350 118.929 -0.579 RESID 22 (I): HA 4.280 4.280 4.068 0.212 RESID 22 (I): C 179.210 179.210 177.099 2.111 RESID 22 (I): CA 62.390 62.390 62.560 -0.170 RESID 22 (I): CB 38.790 38.790 37.394 1.396 RESID 22 (I): H 8.120 8.120 8.386 -0.266 RESID 23 (T): N 107.130 107.130 116.180 -9.050 RESID 23 (T): HA 4.760 4.760 4.060 0.700 RESID 23 (T): C 176.840 176.840 174.661 2.179 RESID 23 (T): CA 62.660 62.660 64.307 -1.647 RESID 23 (T): CB 67.950 67.950 69.114 -1.164 RESID 23 (T): H 8.250 8.250 8.459 -0.209 RESID 24 (D): N 119.900 119.900 118.244 1.656 RESID 24 (D): HA 4.380 4.380 4.953 -0.573 RESID 24 (D): C 178.530 178.530 175.502 3.028 RESID 24 (D): CA 54.940 54.940 51.184 3.756 RESID 24 (D): CB 39.310 39.310 41.798 -2.488 RESID 24 (D): H 7.940 7.940 7.602 0.338 RESID 25 (N): HA 4.810 4.810 4.622 0.188 RESID 25 (N): C 176.490 176.490 174.722 1.768 RESID 25 (N): CA 49.900 49.900 55.154 -5.254 RESID 25 (N): CB 39.230 39.230 38.622 0.608 RESID 26 (P): HA 4.500 4.500 4.316 0.184 RESID 26 (P): C 179.560 179.560 177.409 2.151 RESID 26 (P): CA 63.530 63.530 63.112 0.418 RESID 26 (P): CB 32.290 32.290 30.657 1.633 RESID 27 (C): N 114.680 114.680 118.872 -4.192 RESID 27 (C): HA 4.550 4.550 5.330 -0.780 RESID 27 (C): C 175.810 175.810 173.960 1.850 RESID 27 (C): CA 54.760 54.760 58.221 -3.462 RESID 27 (C): CB 42.090 42.090 29.301 12.789 RESID 27 (C): H 8.380 8.380 8.187 0.193 RESID 28 (I): N 121.450 121.450 126.779 -5.329 RESID 28 (I): HA 4.790 4.790 4.725 0.065 RESID 28 (I): C 176.240 176.240 174.252 1.988 RESID 28 (I): CA 59.710 59.710 59.633 0.077 RESID 28 (I): CB 38.360 38.360 40.508 -2.148 RESID 28 (I): H 7.990 7.990 8.203 -0.213 RESID 29 (S): N 119.510 119.510 117.469 2.041 RESID 29 (S): HA 4.780 4.780 4.902 -0.122 RESID 29 (S): C 175.920 175.920 172.758 3.162 RESID 29 (S): CA 56.240 56.240 57.128 -0.888 RESID 29 (S): CB 65.520 65.520 66.385 -0.865 RESID 29 (S): H 8.300 8.300 8.690 -0.390 RESID 30 (C): N 121.260 121.260 119.570 1.690 RESID 30 (C): HA 5.600 5.600 4.758 0.842 RESID 30 (C): C 174.960 174.960 173.439 1.521 RESID 30 (C): CA 55.020 55.020 57.640 -2.620 RESID 30 (C): CB 49.730 49.730 31.579 18.151 RESID 30 (C): H 9.400 9.400 8.366 1.034 RESID 31 (V): N 120.670 120.670 128.058 -7.388 RESID 31 (V): HA 4.920 4.920 4.091 0.829 RESID 31 (V): C 175.780 175.780 176.039 -0.259 RESID 31 (V): CA 58.750 58.750 63.420 -4.670 RESID 31 (V): CB 35.930 35.930 28.637 7.293 RESID 31 (V): H 8.780 8.780 9.045 -0.265 RESID 32 (C): N 123.190 123.190 123.155 0.035 RESID 32 (C): HA 4.660 4.660 4.643 0.017 RESID 32 (C): C 175.600 175.600 174.070 1.530 RESID 32 (C): CA 55.110 55.110 59.225 -4.115 RESID 32 (C): CB 41.380 41.380 29.144 12.236 RESID 32 (C): H 8.300 8.300 9.246 -0.946 RESID 33 (L): N 133.450 133.450 128.319 5.131 RESID 33 (L): HA 4.810 4.810 3.920 0.890 RESID 33 (L): C 178.770 178.770 175.712 3.058 RESID 33 (L): CA 53.810 53.810 56.022 -2.212 RESID 33 (L): CB 44.690 44.690 39.865 4.825 RESID 33 (L): H 9.170 9.170 9.051 0.119 RESID 34 (N): N 131.310 131.310 107.176 24.134 RESID 34 (N): HA 4.190 4.190 4.223 -0.033 RESID 34 (N): C 177.740 177.740 173.816 3.924 RESID 34 (N): CA 53.890 53.890 54.656 -0.765 RESID 34 (N): CB 36.880 36.880 36.809 0.072 RESID 34 (N): H 11.750 11.750 8.770 2.980 RESID 35 (Q): N 106.930 106.930 116.293 -9.363 RESID 35 (Q): HA 3.760 3.760 5.233 -1.473 RESID 35 (Q): C 177.610 177.610 174.140 3.470 RESID 35 (Q): CA 58.070 58.070 53.585 4.485 RESID 35 (Q): CB 26.320 26.320 32.963 -6.643 RESID 35 (Q): H 8.830 8.830 7.936 0.894 RESID 36 (K): N 120.290 120.290 122.865 -2.575 RESID 36 (K): HA 4.900 4.900 4.285 0.615 RESID 36 (K): C 177.100 177.100 176.622 0.478 RESID 36 (K): CA 54.120 54.120 55.908 -1.788 RESID 36 (K): CB 35.840 35.840 31.773 4.067 RESID 36 (K): H 7.740 7.740 8.870 -1.130 RESID 37 (A): N 122.800 122.800 128.014 -5.214 RESID 37 (A): HA 4.160 4.160 4.226 -0.066 RESID 37 (A): C 178.910 178.910 176.249 2.661 RESID 37 (A): CA 52.150 52.150 51.357 0.793 RESID 37 (A): CB 19.200 19.200 17.860 1.340 RESID 37 (A): H 8.250 8.250 8.734 -0.484 RESID 38 (E): N 126.480 126.480 122.494 3.986 RESID 38 (E): HA 4.700 4.700 4.872 -0.172 RESID 38 (E): C 178.730 178.730 176.993 1.737 RESID 38 (E): CA 55.120 55.120 55.233 -0.113 RESID 38 (E): CB 30.690 30.690 29.518 1.172 RESID 38 (E): H 9.130 9.130 8.810 0.320 RESID 39 (C): N 126.290 126.290 122.148 4.142 RESID 39 (C): HA 5.710 5.710 4.818 0.892 RESID 39 (C): C 175.220 175.220 173.088 2.132 RESID 39 (C): CA 54.980 54.980 57.916 -2.936 RESID 39 (C): CB 47.000 47.000 31.484 15.516 RESID 39 (C): H 9.080 9.080 8.734 0.346 RESID 40 (K): N 120.670 120.670 122.970 -2.300 RESID 40 (K): HA 4.670 4.670 5.029 -0.359 RESID 40 (K): C 176.480 176.480 175.808 0.672 RESID 40 (K): CA 54.550 54.550 54.538 0.012 RESID 40 (K): CB 36.020 36.020 35.593 0.427 RESID 40 (K): H 9.040 9.040 8.514 0.526 RESID 41 (Q): N 122.800 122.800 124.772 -1.972 RESID 41 (Q): HA 4.980 4.980 4.481 0.499 RESID 41 (Q): C 177.600 177.600 174.165 3.435 RESID 41 (Q): CA 53.480 53.480 54.896 -1.416 RESID 41 (Q): CB 30.400 30.400 30.205 0.195 RESID 41 (Q): H 8.650 8.650 8.183 0.467 RESID 42 (E): N 129.770 129.770 125.230 4.540 RESID 42 (E): HA 4.070 4.070 4.538 -0.468 RESID 42 (E): C 176.940 176.940 174.989 1.951 RESID 42 (E): CA 56.610 56.610 55.906 0.704 RESID 42 (E): CB 30.520 30.520 31.074 -0.554 RESID 42 (E): H 9.010 9.010 8.485 0.525 RESID 43 (K): N 125.510 125.510 123.216 2.294 RESID 43 (K): HA 4.420 4.420 4.619 -0.199 RESID 43 (K): C 178.530 178.530 176.149 2.381 RESID 43 (K): CA 54.550 54.550 55.284 -0.734 RESID 43 (K): CB 33.910 33.910 34.189 -0.279 RESID 43 (K): H 8.480 8.480 8.562 -0.082 RESID 44 (C): N 123.770 123.770 122.151 1.619 RESID 44 (C): HA 4.560 4.560 4.948 -0.388 RESID 44 (C): C 176.990 176.990 172.731 4.259 RESID 44 (C): CA 53.090 53.090 57.428 -4.338 RESID 44 (C): CB 37.900 37.900 27.288 10.612 RESID 44 (C): H 8.700 8.700 8.405 0.295 RESID 45 (A): HA 4.560 4.560 4.316 0.244 RESID 45 (A): C 177.700 177.700 176.316 1.384 RESID 45 (A): CA 50.000 50.000 51.542 -1.542 RESID 45 (A): CB 17.390 17.390 19.733 -2.343 RESID 46 (P): HA 4.310 4.310 4.652 -0.342 RESID 46 (P): C 179.070 179.070 178.351 0.719 RESID 46 (P): CA 62.570 62.570 63.851 -1.281 RESID 46 (P): CB 31.850 31.850 31.765 0.085 RESID 47 (L): N 123.190 123.190 117.892 5.298 RESID 47 (L): HA 4.250 4.250 4.302 -0.052 RESID 47 (L): C 179.490 179.490 177.083 2.407 RESID 47 (L): CA 53.720 53.720 55.537 -1.817 RESID 47 (L): CB 42.350 42.350 43.060 -0.710 RESID 47 (L): H 8.480 8.480 8.214 0.266 RESID 48 (A): N 124.930 124.930 118.416 6.514 RESID 48 (A): HA 4.130 4.130 3.986 0.144 RESID 48 (A): C 181.090 181.090 176.338 4.752 RESID 48 (A): CA 52.240 52.240 53.760 -1.520 RESID 48 (A): CB 19.180 19.180 18.047 1.133 RESID 48 (A): H 8.430 8.430 7.891 0.539 RESID 49 (E): N 121.250 121.250 117.841 3.409 RESID 49 (E): HA 3.950 3.950 4.545 -0.595 RESID 49 (E): C 178.590 178.590 175.419 3.171 RESID 49 (E): CA 58.150 58.150 55.835 2.315 RESID 49 (E): CB 29.340 29.340 29.855 -0.515 RESID 49 (E): H 8.740 8.740 8.184 0.556 RESID 50 (D): N 115.640 115.640 118.773 -3.133 RESID 50 (D): HA 4.450 4.450 4.532 -0.082 RESID 50 (D): C 178.090 178.090 177.308 0.782 RESID 50 (D): CA 52.760 52.760 52.458 0.302 RESID 50 (D): CB 39.400 39.400 40.495 -1.095 RESID 50 (D): H 8.170 8.170 8.253 -0.083 RESID 51 (C): N 118.930 118.930 121.520 -2.590 RESID 51 (C): HA 4.280 4.280 4.273 0.007 RESID 51 (C): C 177.290 177.290 174.668 2.622 RESID 51 (C): CA 57.620 57.620 60.126 -2.506 RESID 51 (C): CB 42.000 42.000 28.050 13.950 RESID 51 (C): H 7.420 7.420 8.496 -1.076 RESID 52 (A): N 131.890 131.890 117.632 14.258 RESID 52 (A): HA 4.190 4.190 4.080 0.110 RESID 52 (A): CA 53.460 53.460 51.891 1.569 RESID 52 (A): CB 19.180 19.180 17.627 1.553 RESID 52 (A): H 9.040 9.040 7.566 1.474 RESID 53 (L): N 120.480 120.480 119.338 1.142 RESID 53 (L): HA 4.400 4.400 4.270 0.130 RESID 53 (L): CA 54.670 54.670 56.150 -1.480 RESID 53 (L): CB 43.319 43.319 42.634 0.685 RESID 53 (L): H 7.680 7.680 8.368 -0.688 RESID 54 (V): HA 4.320 4.320 4.283 0.037 RESID 54 (V): C 178.340 178.340 173.871 4.469 RESID 54 (V): CA 61.620 61.620 61.115 0.505 RESID 54 (V): CB 32.550 32.550 34.504 -1.954 RESID 55 (V): N 124.350 124.350 124.512 -0.162 RESID 55 (V): HA 4.290 4.290 4.199 0.091 RESID 55 (V): C 176.710 176.710 174.304 2.406 RESID 55 (V): CA 60.660 60.660 62.351 -1.691 RESID 55 (V): CB 34.540 34.540 33.447 1.093 RESID 55 (V): H 8.880 8.880 8.270 0.610 RESID 56 (K): N 126.480 126.480 125.676 0.804 RESID 56 (K): HA 4.410 4.410 4.669 -0.259 RESID 56 (K): C 177.890 177.890 178.245 -0.355 RESID 56 (K): CA 55.280 55.280 55.049 0.231 RESID 56 (K): CB 33.760 33.760 34.409 -0.649 RESID 56 (K): H 8.520 8.520 8.711 -0.191 RESID 57 (Q): N 126.290 126.290 122.592 3.698 RESID 57 (Q): HA 4.310 4.310 4.104 0.206 RESID 57 (Q): C 178.280 178.280 176.470 1.810 RESID 57 (Q): CA 55.020 55.020 58.656 -3.636 RESID 57 (Q): CB 29.600 29.600 28.864 0.736 RESID 57 (Q): H 8.770 8.770 8.738 0.032 RESID 58 (T): N 120.090 120.090 114.422 5.668 RESID 58 (T): HA 3.950 3.950 4.502 -0.552 RESID 58 (T): C 178.060 178.060 172.606 5.454 RESID 58 (T): CA 64.480 64.480 61.731 2.749 RESID 58 (T): H 8.570 8.570 8.070 0.500 RESID 59 (G): N 114.680 114.680 108.894 5.786 RESID 59 (G): C 175.240 175.240 174.227 1.013 RESID 59 (G): CA 45.040 45.040 44.024 1.016 RESID 59 (G): H 8.960 8.960 7.490 1.470 RESID 60 (A): N 121.450 121.450 124.760 -3.310 RESID 60 (A): HA 4.490 4.490 4.225 0.265 RESID 60 (A): C 179.430 179.430 178.708 0.722 RESID 60 (A): CA 50.680 50.680 52.243 -1.563 RESID 60 (A): CB 20.750 20.750 18.375 2.375 RESID 60 (A): H 7.780 7.780 8.436 -0.656 RESID 61 (C): N 118.160 118.160 122.576 -4.416 RESID 61 (C): HA 4.150 4.150 4.324 -0.174 RESID 61 (C): C 177.330 177.330 173.115 4.215 RESID 61 (C): CA 58.150 58.150 60.074 -1.924 RESID 61 (C): CB 41.830 41.830 27.888 13.942 RESID 61 (C): H 8.690 8.690 8.100 0.590 RESID 62 (C): N 115.360 115.360 121.715 -6.355 RESID 62 (C): HA 4.880 4.880 4.668 0.212 RESID 62 (C): C 177.510 177.510 172.135 5.375 RESID 62 (C): CA 52.510 52.510 58.280 -5.770 RESID 62 (C): CB 39.400 39.400 30.895 8.505 RESID 62 (C): H 8.310 8.310 8.279 0.031 RESID 63 (E): N 122.610 122.610 123.757 -1.147 RESID 63 (E): HA 4.270 4.270 4.685 -0.415 RESID 63 (E): C 177.380 177.380 175.019 2.361 RESID 63 (E): CA 56.410 56.410 55.294 1.116 RESID 63 (E): CB 30.550 30.550 32.366 -1.816 RESID 63 (E): H 8.910 8.910 8.379 0.531 RESID 64 (K): N 118.930 118.930 117.485 1.445 RESID 64 (K): HA 4.550 4.550 4.616 -0.066 RESID 64 (K): C 176.490 176.490 174.841 1.649 RESID 64 (K): CA 54.530 54.530 55.153 -0.623 RESID 64 (K): CB 36.110 36.110 35.061 1.049 RESID 64 (K): H 8.610 8.610 8.597 0.013 RESID 65 (C): N 120.670 120.670 117.352 3.318 RESID 65 (C): HA 5.710 5.710 4.390 1.320 RESID 65 (C): C 177.430 177.430 174.889 2.541 RESID 65 (C): CA 55.940 55.940 60.196 -4.256 RESID 65 (C): CB 42.950 42.950 27.331 15.620 RESID 65 (C): H 8.870 8.870 9.377 -0.507 N HA C CA CB H RESID 3 (I): -6.057 -0.051 1.783 -0.761 -0.248 -0.464 RESID 4 (T): 1.793 0.101 2.842 -0.194 ----- 0.653 RESID 5 (G): 4.398 ----- 2.187 -0.534 ----- 0.161 RESID 6 (T): -3.148 -0.226 4.168 1.166 -0.793 0.497 RESID 7 (E): -2.800 -0.436 2.543 1.093 -1.929 -0.079 RESID 8 (A): -0.356 -0.783 2.307 1.709 -1.228 -0.384 RESID 9 (S): -3.766 -0.053 0.755 1.272 -2.303 -0.330 RESID 10 (C): -2.014 0.254 0.587 -5.187 17.341 -0.684 RESID 11 (E): -3.343 0.060 3.271 0.405 1.075 0.790 RESID 12 (N): -2.222 0.082 0.205 -0.902 -0.315 -0.278 RESID 13 (E): -2.502 -0.431 4.724 1.261 ----- -0.873 RESID 14 (G): 6.651 ----- 2.456 0.072 ----- 1.064 RESID 15 (E): 4.328 -0.335 3.626 0.390 -0.766 -0.234 RESID 16 (V): 0.255 -0.597 2.895 2.771 -0.069 0.629 RESID 17 (L): 6.676 0.301 1.510 -2.843 2.093 0.059 RESID 18 (H): 0.542 -0.181 2.529 2.930 -1.337 0.058 RESID 19 (I): ----- 0.498 -1.577 -6.515 2.221 ----- RESID 20 (P): ----- -0.027 0.757 -7.940 9.578 ----- RESID 21 (N): -0.257 -0.452 -0.236 0.537 -1.178 1.248 RESID 22 (I): -0.579 0.212 2.111 -0.170 1.396 -0.266 RESID 23 (T): -9.050 0.700 2.179 -1.647 -1.164 -0.209 RESID 24 (D): 1.656 -0.573 3.028 3.756 -2.488 0.338 RESID 25 (N): ----- 0.188 1.768 -5.254 0.608 ----- RESID 26 (P): ----- 0.184 2.151 0.418 1.633 ----- RESID 27 (C): -4.192 -0.780 1.850 -3.462 12.789 0.193 RESID 28 (I): -5.329 0.065 1.988 0.077 -2.148 -0.213 RESID 29 (S): 2.041 -0.122 3.162 -0.888 -0.865 -0.390 RESID 30 (C): 1.690 0.842 1.521 -2.620 18.151 1.034 RESID 31 (V): -7.388 0.829 -0.259 -4.670 7.293 -0.265 RESID 32 (C): 0.035 0.017 1.530 -4.115 12.236 -0.946 RESID 33 (L): 5.131 0.890 3.058 -2.212 4.825 0.119 RESID 34 (N): 24.134 -0.033 3.924 -0.765 0.072 2.980 RESID 35 (Q): -9.363 -1.473 3.470 4.485 -6.643 0.894 RESID 36 (K): -2.575 0.615 0.478 -1.788 4.067 -1.130 RESID 37 (A): -5.214 -0.066 2.661 0.793 1.340 -0.484 RESID 38 (E): 3.986 -0.172 1.737 -0.113 1.172 0.320 RESID 39 (C): 4.142 0.892 2.132 -2.936 15.516 0.346 RESID 40 (K): -2.300 -0.359 0.672 0.012 0.427 0.526 RESID 41 (Q): -1.972 0.499 3.435 -1.416 0.195 0.467 RESID 42 (E): 4.540 -0.468 1.951 0.704 -0.554 0.525 RESID 43 (K): 2.294 -0.199 2.381 -0.734 -0.279 -0.082 RESID 44 (C): 1.619 -0.388 4.259 -4.338 10.612 0.295 RESID 45 (A): ----- 0.244 1.384 -1.542 -2.343 ----- RESID 46 (P): ----- -0.342 0.719 -1.281 0.085 ----- RESID 47 (L): 5.298 -0.052 2.407 -1.817 -0.710 0.266 RESID 48 (A): 6.514 0.144 4.752 -1.520 1.133 0.539 RESID 49 (E): 3.409 -0.595 3.171 2.315 -0.515 0.556 RESID 50 (D): -3.133 -0.082 0.782 0.302 -1.095 -0.083 RESID 51 (C): -2.590 0.007 2.622 -2.506 13.950 -1.076 RESID 52 (A): 14.258 0.110 ----- 1.569 1.553 1.474 RESID 53 (L): 1.142 0.130 ----- -1.480 0.685 -0.688 RESID 54 (V): ----- 0.037 4.469 0.505 -1.954 ----- RESID 55 (V): -0.162 0.091 2.406 -1.691 1.093 0.610 RESID 56 (K): 0.804 -0.259 -0.355 0.231 -0.649 -0.191 RESID 57 (Q): 3.698 0.206 1.810 -3.636 0.736 0.032 RESID 58 (T): 5.668 -0.552 5.454 2.749 ----- 0.500 RESID 59 (G): 5.786 ----- 1.013 1.016 ----- 1.470 RESID 60 (A): -3.310 0.265 0.722 -1.563 2.375 -0.656 RESID 61 (C): -4.416 -0.174 4.215 -1.924 13.942 0.590 RESID 62 (C): -6.355 0.212 5.375 -5.770 8.505 0.031 RESID 63 (E): -1.147 -0.415 2.361 1.116 -1.816 0.531 RESID 64 (K): 1.445 -0.066 1.649 -0.623 1.049 0.013 RESID 65 (C): 3.318 1.320 2.541 -4.256 15.620 -0.507 DATA CS_STAT_INFO N RMS: 5.454 ppm Count: 57 Average Difference: -0.606 +/- 5.469 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 67 Average Difference: 0.037 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 2.641 ppm Count: 62 Average Difference: -2.226 +/- 1.433 ppm DATA CS_STAT_INFO CA RMS: 2.627 ppm Count: 64 Average Difference: 0.891 +/- 2.491 ppm DATA CS_STAT_INFO CB RMS: 6.305 ppm Count: 58 Average Difference: -2.614 +/- 5.788 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 57 Average Difference: -0.188 +/- 0.728 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 121.893 1.877 RESID 2 (L): HA 4.320 4.320 4.282 0.038 RESID 2 (L): C 178.720 178.720 177.144 1.576 RESID 2 (L): CA 54.670 54.670 53.245 1.425 RESID 2 (L): CB 42.440 42.440 43.381 -0.941 RESID 2 (L): H 8.050 8.050 6.576 1.474 RESID 3 (I): N 122.420 122.420 125.295 -2.875 RESID 3 (I): HA 4.210 4.210 4.289 -0.079 RESID 3 (I): C 178.250 178.250 176.865 1.385 RESID 3 (I): CA 60.400 60.400 60.745 -0.345 RESID 3 (I): CB 38.270 38.270 38.560 -0.290 RESID 3 (I): H 8.080 8.080 8.570 -0.490 RESID 4 (T): N 117.190 117.190 115.989 1.201 RESID 4 (T): HA 4.300 4.300 4.158 0.142 RESID 4 (T): C 177.090 177.090 174.278 2.812 RESID 4 (T): CA 61.440 61.440 62.250 -0.810 RESID 4 (T): H 8.250 8.250 7.930 0.320 RESID 5 (G): N 110.030 110.030 104.780 5.250 RESID 5 (G): C 177.090 177.090 175.014 2.076 RESID 5 (G): CA 45.220 45.220 44.410 0.810 RESID 5 (G): H 8.430 8.430 8.003 0.427 RESID 6 (T): N 113.900 113.900 116.592 -2.692 RESID 6 (T): HA 4.160 4.160 4.184 -0.024 RESID 6 (T): C 177.130 177.130 174.256 2.874 RESID 6 (T): CA 62.660 62.660 62.955 -0.295 RESID 6 (T): CB 69.170 69.170 68.965 0.205 RESID 6 (T): H 8.430 8.430 7.784 0.646 RESID 7 (E): N 122.220 122.220 125.377 -3.157 RESID 7 (E): HA 4.260 4.260 4.588 -0.328 RESID 7 (E): C 177.900 177.900 175.819 2.081 RESID 7 (E): CA 56.670 56.670 55.712 0.958 RESID 7 (E): CB 29.420 29.420 29.842 -0.422 RESID 7 (E): H 8.610 8.610 8.772 -0.162 RESID 8 (A): N 122.990 122.990 125.932 -2.942 RESID 8 (A): HA 4.260 4.260 4.618 -0.358 RESID 8 (A): C 179.120 179.120 177.951 1.169 RESID 8 (A): CA 52.070 52.070 51.455 0.615 RESID 8 (A): CB 19.530 19.530 20.085 -0.555 RESID 8 (A): H 7.910 7.910 8.329 -0.419 RESID 9 (S): N 114.870 114.870 114.633 0.237 RESID 9 (S): HA 4.780 4.780 5.128 -0.348 RESID 9 (S): C 175.196 175.196 173.843 1.353 RESID 9 (S): CA 57.880 57.880 56.398 1.482 RESID 9 (S): CB 64.130 64.130 67.144 -3.014 RESID 9 (S): H 7.990 7.990 8.198 -0.208 RESID 10 (C): N 118.160 118.160 117.907 0.253 RESID 10 (C): HA 4.760 4.760 4.609 0.151 RESID 10 (C): C 175.254 175.254 174.487 0.767 RESID 10 (C): CA 54.240 54.240 59.641 -5.401 RESID 10 (C): CB 45.910 45.910 29.324 16.586 RESID 10 (C): H 7.950 7.950 8.701 -0.751 RESID 11 (E): N 117.380 117.380 119.659 -2.279 RESID 11 (E): HA 4.460 4.460 4.456 0.004 RESID 11 (E): C 178.450 178.450 174.278 4.172 RESID 11 (E): CA 56.840 56.840 55.183 1.657 RESID 11 (E): CB 32.200 32.200 32.053 0.147 RESID 11 (E): H 8.390 8.390 7.850 0.540 RESID 12 (N): N 119.320 119.320 117.560 1.760 RESID 12 (N): HA 4.870 4.870 4.818 0.052 RESID 12 (N): C 175.920 175.920 174.630 1.290 RESID 12 (N): CA 51.640 51.640 52.646 -1.006 RESID 12 (N): CB 37.660 37.660 40.059 -2.399 RESID 12 (N): H 8.430 8.430 8.451 -0.021 RESID 13 (E): N 124.740 124.740 127.763 -3.023 RESID 13 (E): HA 3.570 3.570 4.123 -0.553 RESID 13 (E): C 180.140 180.140 176.189 3.951 RESID 13 (E): CA 57.800 57.800 57.576 0.224 RESID 13 (E): H 8.290 8.290 8.945 -0.655 RESID 14 (G): N 114.870 114.870 106.206 8.664 RESID 14 (G): C 175.910 175.910 174.039 1.871 RESID 14 (G): CA 44.960 44.960 43.932 1.028 RESID 14 (G): H 9.480 9.480 7.729 1.751 RESID 15 (E): N 121.060 121.060 120.949 0.111 RESID 15 (E): HA 4.160 4.160 4.028 0.132 RESID 15 (E): C 177.760 177.760 174.546 3.214 RESID 15 (E): CA 56.320 56.320 57.516 -1.196 RESID 15 (E): CB 31.160 31.160 28.960 2.200 RESID 15 (E): H 7.610 7.610 7.813 -0.203 RESID 16 (V): N 123.960 123.960 126.493 -2.533 RESID 16 (V): HA 3.960 3.960 4.376 -0.416 RESID 16 (V): C 177.870 177.870 175.399 2.471 RESID 16 (V): CA 63.350 63.350 59.627 3.724 RESID 16 (V): CB 31.510 31.510 31.058 0.452 RESID 16 (V): H 8.310 8.310 8.711 -0.401 RESID 17 (L): N 127.250 127.250 124.152 3.098 RESID 17 (L): HA 4.450 4.450 4.206 0.244 RESID 17 (L): C 177.600 177.600 175.932 1.668 RESID 17 (L): CA 53.030 53.030 55.306 -2.276 RESID 17 (L): CB 44.440 44.440 42.209 2.231 RESID 17 (L): H 8.000 8.000 8.401 -0.401 RESID 18 (H): N 121.450 121.450 123.889 -2.439 RESID 18 (H): HA 4.770 4.770 4.979 -0.209 RESID 18 (H): C 176.690 176.690 174.876 1.814 RESID 18 (H): CA 54.670 54.670 51.560 3.110 RESID 18 (H): CB 30.380 30.380 30.928 -0.548 RESID 18 (H): H 8.560 8.560 8.845 -0.285 RESID 19 (I): HA 4.420 4.420 3.966 0.454 RESID 19 (I): C 175.600 175.600 176.145 -0.545 RESID 19 (I): CA 57.710 57.710 63.992 -6.282 RESID 19 (I): CB 40.530 40.530 38.344 2.186 RESID 20 (P): HA 4.060 4.060 4.198 -0.138 RESID 20 (P): C 178.800 178.800 179.311 -0.511 RESID 20 (P): CA 57.710 57.710 64.745 -7.035 RESID 20 (P): CB 40.530 40.530 30.960 9.570 RESID 21 (N): N 115.256 115.256 117.280 -2.024 RESID 21 (N): HA 4.290 4.290 4.486 -0.196 RESID 21 (N): C 176.710 176.710 177.126 -0.416 RESID 21 (N): CA 55.710 55.710 56.398 -0.688 RESID 21 (N): CB 37.750 37.750 38.377 -0.627 RESID 21 (N): H 8.820 8.820 7.995 0.825 RESID 22 (I): N 118.350 118.350 115.151 3.199 RESID 22 (I): HA 4.280 4.280 4.072 0.208 RESID 22 (I): C 179.210 179.210 176.570 2.640 RESID 22 (I): CA 62.390 62.390 62.487 -0.097 RESID 22 (I): CB 38.790 38.790 38.049 0.741 RESID 22 (I): H 8.120 8.120 7.517 0.603 RESID 23 (T): N 107.130 107.130 113.596 -6.466 RESID 23 (T): HA 4.760 4.760 4.138 0.622 RESID 23 (T): C 176.840 176.840 174.710 2.130 RESID 23 (T): CA 62.660 62.660 64.226 -1.566 RESID 23 (T): CB 67.950 67.950 68.826 -0.876 RESID 23 (T): H 8.250 8.250 7.855 0.395 RESID 24 (D): N 119.900 119.900 118.306 1.594 RESID 24 (D): HA 4.380 4.380 4.982 -0.602 RESID 24 (D): C 178.530 178.530 175.373 3.157 RESID 24 (D): CA 54.940 54.940 51.218 3.722 RESID 24 (D): CB 39.310 39.310 41.822 -2.513 RESID 24 (D): H 7.940 7.940 7.612 0.328 RESID 25 (N): HA 4.810 4.810 4.638 0.172 RESID 25 (N): C 176.490 176.490 174.526 1.964 RESID 25 (N): CA 49.900 49.900 55.044 -5.144 RESID 25 (N): CB 39.230 39.230 38.604 0.626 RESID 26 (P): HA 4.500 4.500 4.241 0.259 RESID 26 (P): C 179.560 179.560 177.448 2.112 RESID 26 (P): CA 63.530 63.530 63.522 0.008 RESID 26 (P): CB 32.290 32.290 30.677 1.613 RESID 27 (C): N 114.680 114.680 118.673 -3.993 RESID 27 (C): HA 4.550 4.550 5.513 -0.963 RESID 27 (C): C 175.810 175.810 174.064 1.746 RESID 27 (C): CA 54.760 54.760 58.181 -3.421 RESID 27 (C): CB 42.090 42.090 29.769 12.321 RESID 27 (C): H 8.380 8.380 8.289 0.091 RESID 28 (I): N 121.450 121.450 126.656 -5.206 RESID 28 (I): HA 4.790 4.790 4.564 0.226 RESID 28 (I): C 176.240 176.240 174.272 1.968 RESID 28 (I): CA 59.710 59.710 60.366 -0.656 RESID 28 (I): CB 38.360 38.360 41.441 -3.082 RESID 28 (I): H 7.990 7.990 8.255 -0.265 RESID 29 (S): N 119.510 119.510 118.960 0.550 RESID 29 (S): HA 4.780 4.780 5.088 -0.308 RESID 29 (S): C 175.920 175.920 173.212 2.708 RESID 29 (S): CA 56.240 56.240 57.444 -1.204 RESID 29 (S): CB 65.520 65.520 64.491 1.029 RESID 29 (S): H 8.300 8.300 9.068 -0.768 RESID 30 (C): N 121.260 121.260 123.150 -1.890 RESID 30 (C): HA 5.600 5.600 4.908 0.692 RESID 30 (C): C 174.960 174.960 173.723 1.237 RESID 30 (C): CA 55.020 55.020 56.114 -1.094 RESID 30 (C): CB 49.730 49.730 31.682 18.048 RESID 30 (C): H 9.400 9.400 9.123 0.277 RESID 31 (V): N 120.670 120.670 130.125 -9.455 RESID 31 (V): HA 4.920 4.920 4.135 0.785 RESID 31 (V): C 175.780 175.780 175.390 0.390 RESID 31 (V): CA 58.750 58.750 62.359 -3.609 RESID 31 (V): CB 35.930 35.930 28.948 6.982 RESID 31 (V): H 8.780 8.780 9.067 -0.287 RESID 32 (C): N 123.190 123.190 126.811 -3.621 RESID 32 (C): HA 4.660 4.660 4.762 -0.102 RESID 32 (C): C 175.600 175.600 173.973 1.627 RESID 32 (C): CA 55.110 55.110 58.912 -3.802 RESID 32 (C): CB 41.380 41.380 29.754 11.626 RESID 32 (C): H 8.300 8.300 9.335 -1.035 RESID 33 (L): N 133.450 133.450 126.236 7.214 RESID 33 (L): HA 4.810 4.810 3.865 0.945 RESID 33 (L): C 178.770 178.770 175.979 2.791 RESID 33 (L): CA 53.810 53.810 56.313 -2.503 RESID 33 (L): CB 44.690 44.690 40.026 4.664 RESID 33 (L): H 9.170 9.170 9.132 0.038 RESID 34 (N): N 131.310 131.310 108.131 23.179 RESID 34 (N): HA 4.190 4.190 4.174 0.016 RESID 34 (N): C 177.740 177.740 173.860 3.880 RESID 34 (N): CA 53.890 53.890 54.480 -0.591 RESID 34 (N): CB 36.880 36.880 36.547 0.333 RESID 34 (N): H 11.750 11.750 8.724 3.026 RESID 35 (Q): N 106.930 106.930 116.429 -9.499 RESID 35 (Q): HA 3.760 3.760 4.924 -1.164 RESID 35 (Q): C 177.610 177.610 173.998 3.612 RESID 35 (Q): CA 58.070 58.070 54.121 3.949 RESID 35 (Q): CB 26.320 26.320 32.866 -6.546 RESID 35 (Q): H 8.830 8.830 7.806 1.024 RESID 36 (K): N 120.290 120.290 124.339 -4.049 RESID 36 (K): HA 4.900 4.900 4.320 0.580 RESID 36 (K): C 177.100 177.100 175.792 1.308 RESID 36 (K): CA 54.120 54.120 55.837 -1.717 RESID 36 (K): CB 35.840 35.840 31.692 4.148 RESID 36 (K): H 7.740 7.740 9.091 -1.351 RESID 37 (A): N 122.800 122.800 127.003 -4.203 RESID 37 (A): HA 4.160 4.160 4.200 -0.040 RESID 37 (A): C 178.910 178.910 176.567 2.343 RESID 37 (A): CA 52.150 52.150 51.704 0.446 RESID 37 (A): CB 19.200 19.200 18.567 0.633 RESID 37 (A): H 8.250 8.250 8.781 -0.531 RESID 38 (E): N 126.480 126.480 126.689 -0.209 RESID 38 (E): HA 4.700 4.700 5.568 -0.868 RESID 38 (E): C 178.730 178.730 176.709 2.021 RESID 38 (E): CA 55.120 55.120 54.254 0.866 RESID 38 (E): CB 30.690 30.690 31.088 -0.398 RESID 38 (E): H 9.130 9.130 8.686 0.444 RESID 39 (C): N 126.290 126.290 119.567 6.723 RESID 39 (C): HA 5.710 5.710 4.776 0.934 RESID 39 (C): C 175.220 175.220 172.871 2.349 RESID 39 (C): CA 54.980 54.980 58.339 -3.359 RESID 39 (C): CB 47.000 47.000 31.503 15.497 RESID 39 (C): H 9.080 9.080 8.679 0.401 RESID 40 (K): N 120.670 120.670 122.955 -2.285 RESID 40 (K): HA 4.670 4.670 4.898 -0.228 RESID 40 (K): C 176.480 176.480 175.835 0.645 RESID 40 (K): CA 54.550 54.550 54.436 0.114 RESID 40 (K): CB 36.020 36.020 35.559 0.460 RESID 40 (K): H 9.040 9.040 8.482 0.558 RESID 41 (Q): N 122.800 122.800 122.507 0.293 RESID 41 (Q): HA 4.980 4.980 4.437 0.543 RESID 41 (Q): C 177.600 177.600 174.522 3.078 RESID 41 (Q): CA 53.480 53.480 55.139 -1.659 RESID 41 (Q): CB 30.400 30.400 29.949 0.451 RESID 41 (Q): H 8.650 8.650 8.081 0.569 RESID 42 (E): N 129.770 129.770 124.037 5.733 RESID 42 (E): HA 4.070 4.070 4.544 -0.474 RESID 42 (E): C 176.940 176.940 175.660 1.280 RESID 42 (E): CA 56.610 56.610 55.621 0.989 RESID 42 (E): CB 30.520 30.520 30.515 0.005 RESID 42 (E): H 9.010 9.010 8.444 0.566 RESID 43 (K): N 125.510 125.510 123.914 1.596 RESID 43 (K): HA 4.420 4.420 4.561 -0.141 RESID 43 (K): C 178.530 178.530 176.251 2.279 RESID 43 (K): CA 54.550 54.550 54.422 0.128 RESID 43 (K): CB 33.910 33.910 33.737 0.173 RESID 43 (K): H 8.480 8.480 8.647 -0.167 RESID 44 (C): N 123.770 123.770 121.867 1.903 RESID 44 (C): HA 4.560 4.560 4.816 -0.256 RESID 44 (C): C 176.990 176.990 173.403 3.587 RESID 44 (C): CA 53.090 53.090 57.988 -4.898 RESID 44 (C): CB 37.900 37.900 27.142 10.758 RESID 44 (C): H 8.700 8.700 8.574 0.126 RESID 45 (A): HA 4.560 4.560 4.342 0.218 RESID 45 (A): C 177.700 177.700 176.451 1.249 RESID 45 (A): CA 50.000 50.000 51.869 -1.869 RESID 45 (A): CB 17.390 17.390 19.576 -2.186 RESID 46 (P): HA 4.310 4.310 4.760 -0.450 RESID 46 (P): C 179.070 179.070 177.478 1.592 RESID 46 (P): CA 62.570 62.570 62.114 0.456 RESID 46 (P): CB 31.850 31.850 31.486 0.364 RESID 47 (L): N 123.190 123.190 119.957 3.233 RESID 47 (L): HA 4.250 4.250 4.217 0.033 RESID 47 (L): C 179.490 179.490 176.897 2.593 RESID 47 (L): CA 53.720 53.720 56.418 -2.698 RESID 47 (L): CB 42.350 42.350 41.654 0.695 RESID 47 (L): H 8.480 8.480 8.584 -0.104 RESID 48 (A): N 124.930 124.930 116.477 8.453 RESID 48 (A): HA 4.130 4.130 4.005 0.125 RESID 48 (A): C 181.090 181.090 176.093 4.997 RESID 48 (A): CA 52.240 52.240 53.108 -0.868 RESID 48 (A): CB 19.180 19.180 18.426 0.754 RESID 48 (A): H 8.430 8.430 8.031 0.399 RESID 49 (E): N 121.250 121.250 117.032 4.218 RESID 49 (E): HA 3.950 3.950 4.444 -0.494 RESID 49 (E): C 178.590 178.590 175.277 3.313 RESID 49 (E): CA 58.150 58.150 56.468 1.682 RESID 49 (E): CB 29.340 29.340 30.469 -1.129 RESID 49 (E): H 8.740 8.740 8.068 0.672 RESID 50 (D): N 115.640 115.640 120.474 -4.834 RESID 50 (D): HA 4.450 4.450 4.882 -0.432 RESID 50 (D): C 178.090 178.090 175.614 2.476 RESID 50 (D): CA 52.760 52.760 52.471 0.289 RESID 50 (D): CB 39.400 39.400 42.434 -3.034 RESID 50 (D): H 8.170 8.170 7.940 0.230 RESID 51 (C): N 118.930 118.930 120.978 -2.048 RESID 51 (C): HA 4.280 4.280 4.699 -0.419 RESID 51 (C): C 177.290 177.290 172.829 4.461 RESID 51 (C): CA 57.620 57.620 58.888 -1.268 RESID 51 (C): CB 42.000 42.000 28.926 13.074 RESID 51 (C): H 7.420 7.420 8.446 -1.026 RESID 52 (A): N 131.890 131.890 114.553 17.337 RESID 52 (A): HA 4.190 4.190 5.088 -0.898 RESID 52 (A): CA 53.460 53.460 52.287 1.173 RESID 52 (A): CB 19.180 19.180 20.437 -1.257 RESID 52 (A): H 9.040 9.040 7.544 1.496 RESID 53 (L): N 120.480 120.480 119.963 0.517 RESID 53 (L): HA 4.400 4.400 4.325 0.075 RESID 53 (L): CA 54.670 54.670 56.556 -1.886 RESID 53 (L): CB 43.319 43.319 42.892 0.428 RESID 53 (L): H 7.680 7.680 8.706 -1.026 RESID 54 (V): HA 4.320 4.320 4.339 -0.019 RESID 54 (V): C 178.340 178.340 174.263 4.077 RESID 54 (V): CA 61.620 61.620 61.258 0.362 RESID 54 (V): CB 32.550 32.550 32.339 0.211 RESID 55 (V): N 124.350 124.350 124.282 0.068 RESID 55 (V): HA 4.290 4.290 4.492 -0.202 RESID 55 (V): C 176.710 176.710 175.237 1.473 RESID 55 (V): CA 60.660 60.660 61.301 -0.641 RESID 55 (V): CB 34.540 34.540 33.268 1.272 RESID 55 (V): H 8.880 8.880 7.887 0.993 RESID 56 (K): N 126.480 126.480 125.490 0.990 RESID 56 (K): HA 4.410 4.410 4.602 -0.192 RESID 56 (K): C 177.890 177.890 177.411 0.479 RESID 56 (K): CA 55.280 55.280 55.146 0.134 RESID 56 (K): CB 33.760 33.760 35.090 -1.329 RESID 56 (K): H 8.520 8.520 8.694 -0.174 RESID 57 (Q): N 126.290 126.290 123.185 3.105 RESID 57 (Q): HA 4.310 4.310 4.111 0.199 RESID 57 (Q): C 178.280 178.280 176.828 1.452 RESID 57 (Q): CA 55.020 55.020 58.466 -3.446 RESID 57 (Q): CB 29.600 29.600 28.596 1.004 RESID 57 (Q): H 8.770 8.770 8.770 0.000 RESID 58 (T): N 120.090 120.090 113.287 6.803 RESID 58 (T): HA 3.950 3.950 4.384 -0.434 RESID 58 (T): C 178.060 178.060 173.094 4.966 RESID 58 (T): CA 64.480 64.480 61.586 2.894 RESID 58 (T): H 8.570 8.570 7.998 0.572 RESID 59 (G): N 114.680 114.680 107.731 6.949 RESID 59 (G): C 175.240 175.240 173.867 1.373 RESID 59 (G): CA 45.040 45.040 44.184 0.856 RESID 59 (G): H 8.960 8.960 7.457 1.503 RESID 60 (A): N 121.450 121.450 124.300 -2.850 RESID 60 (A): HA 4.490 4.490 4.324 0.166 RESID 60 (A): C 179.430 179.430 177.963 1.467 RESID 60 (A): CA 50.680 50.680 51.687 -1.007 RESID 60 (A): CB 20.750 20.750 17.985 2.765 RESID 60 (A): H 7.780 7.780 8.470 -0.690 RESID 61 (C): N 118.160 118.160 122.237 -4.077 RESID 61 (C): HA 4.150 4.150 4.451 -0.301 RESID 61 (C): C 177.330 177.330 173.720 3.610 RESID 61 (C): CA 58.150 58.150 59.696 -1.546 RESID 61 (C): CB 41.830 41.830 27.537 14.293 RESID 61 (C): H 8.690 8.690 8.065 0.625 RESID 62 (C): N 115.360 115.360 120.415 -5.055 RESID 62 (C): HA 4.880 4.880 4.824 0.056 RESID 62 (C): C 177.510 177.510 173.110 4.400 RESID 62 (C): CA 52.510 52.510 58.738 -6.228 RESID 62 (C): CB 39.400 39.400 30.692 8.708 RESID 62 (C): H 8.310 8.310 8.314 -0.004 RESID 63 (E): N 122.610 122.610 123.323 -0.713 RESID 63 (E): HA 4.270 4.270 4.631 -0.361 RESID 63 (E): C 177.380 177.380 174.511 2.869 RESID 63 (E): CA 56.410 56.410 55.813 0.597 RESID 63 (E): CB 30.550 30.550 32.307 -1.758 RESID 63 (E): H 8.910 8.910 8.332 0.578 RESID 64 (K): N 118.930 118.930 118.363 0.567 RESID 64 (K): HA 4.550 4.550 4.672 -0.122 RESID 64 (K): C 176.490 176.490 176.355 0.135 RESID 64 (K): CA 54.530 54.530 55.293 -0.763 RESID 64 (K): CB 36.110 36.110 32.809 3.301 RESID 64 (K): H 8.610 8.610 8.584 0.026 RESID 65 (C): N 120.670 120.670 120.158 0.512 RESID 65 (C): HA 5.710 5.710 4.317 1.393 RESID 65 (C): C 177.430 177.430 174.441 2.989 RESID 65 (C): CA 55.940 55.940 59.546 -3.606 RESID 65 (C): CB 42.950 42.950 26.979 15.971 RESID 65 (C): H 8.870 8.870 8.427 0.443 N HA C CA CB H RESID 3 (I): -2.875 -0.079 1.385 -0.345 -0.290 -0.490 RESID 4 (T): 1.201 0.142 2.812 -0.810 ----- 0.320 RESID 5 (G): 5.250 ----- 2.076 0.810 ----- 0.427 RESID 6 (T): -2.692 -0.024 2.874 -0.295 0.205 0.646 RESID 7 (E): -3.157 -0.328 2.081 0.958 -0.422 -0.162 RESID 8 (A): -2.942 -0.358 1.169 0.615 -0.555 -0.419 RESID 9 (S): 0.237 -0.348 1.353 1.482 -3.014 -0.208 RESID 10 (C): 0.253 0.151 0.767 -5.401 16.586 -0.751 RESID 11 (E): -2.279 0.004 4.172 1.657 0.147 0.540 RESID 12 (N): 1.760 0.052 1.290 -1.006 -2.399 -0.021 RESID 13 (E): -3.023 -0.553 3.951 0.224 ----- -0.655 RESID 14 (G): 8.664 ----- 1.871 1.028 ----- 1.751 RESID 15 (E): 0.111 0.132 3.214 -1.196 2.200 -0.203 RESID 16 (V): -2.533 -0.416 2.471 3.724 0.452 -0.401 RESID 17 (L): 3.098 0.244 1.668 -2.276 2.231 -0.401 RESID 18 (H): -2.439 -0.209 1.814 3.110 -0.548 -0.285 RESID 19 (I): ----- 0.454 -0.545 -6.282 2.186 ----- RESID 20 (P): ----- -0.138 -0.511 -7.035 9.570 ----- RESID 21 (N): -2.024 -0.196 -0.416 -0.688 -0.627 0.825 RESID 22 (I): 3.199 0.208 2.640 -0.097 0.741 0.603 RESID 23 (T): -6.466 0.622 2.130 -1.566 -0.876 0.395 RESID 24 (D): 1.594 -0.602 3.157 3.722 -2.513 0.328 RESID 25 (N): ----- 0.172 1.964 -5.144 0.626 ----- RESID 26 (P): ----- 0.259 2.112 0.008 1.613 ----- RESID 27 (C): -3.993 -0.963 1.746 -3.421 12.321 0.091 RESID 28 (I): -5.206 0.226 1.968 -0.656 -3.082 -0.265 RESID 29 (S): 0.550 -0.308 2.708 -1.204 1.029 -0.768 RESID 30 (C): -1.890 0.692 1.237 -1.094 18.048 0.277 RESID 31 (V): -9.455 0.785 0.390 -3.609 6.982 -0.287 RESID 32 (C): -3.621 -0.102 1.627 -3.802 11.626 -1.035 RESID 33 (L): 7.214 0.945 2.791 -2.503 4.664 0.038 RESID 34 (N): 23.179 0.016 3.880 -0.591 0.333 3.026 RESID 35 (Q): -9.499 -1.164 3.612 3.949 -6.546 1.024 RESID 36 (K): -4.049 0.580 1.308 -1.717 4.148 -1.351 RESID 37 (A): -4.203 -0.040 2.343 0.446 0.633 -0.531 RESID 38 (E): -0.209 -0.868 2.021 0.866 -0.398 0.444 RESID 39 (C): 6.723 0.934 2.349 -3.359 15.497 0.401 RESID 40 (K): -2.285 -0.228 0.645 0.114 0.460 0.558 RESID 41 (Q): 0.293 0.543 3.078 -1.659 0.451 0.569 RESID 42 (E): 5.733 -0.474 1.280 0.989 0.005 0.566 RESID 43 (K): 1.596 -0.141 2.279 0.128 0.173 -0.167 RESID 44 (C): 1.903 -0.256 3.587 -4.898 10.758 0.126 RESID 45 (A): ----- 0.218 1.249 -1.869 -2.186 ----- RESID 46 (P): ----- -0.450 1.592 0.456 0.364 ----- RESID 47 (L): 3.233 0.033 2.593 -2.698 0.695 -0.104 RESID 48 (A): 8.453 0.125 4.997 -0.868 0.754 0.399 RESID 49 (E): 4.218 -0.494 3.313 1.682 -1.129 0.672 RESID 50 (D): -4.834 -0.432 2.476 0.289 -3.034 0.230 RESID 51 (C): -2.048 -0.419 4.461 -1.268 13.074 -1.026 RESID 52 (A): 17.337 -0.898 ----- 1.173 -1.257 1.496 RESID 53 (L): 0.517 0.075 ----- -1.886 0.428 -1.026 RESID 54 (V): ----- -0.019 4.077 0.362 0.211 ----- RESID 55 (V): 0.068 -0.202 1.473 -0.641 1.272 0.993 RESID 56 (K): 0.990 -0.192 0.479 0.134 -1.329 -0.174 RESID 57 (Q): 3.105 0.199 1.452 -3.446 1.004 0.000 RESID 58 (T): 6.803 -0.434 4.966 2.894 ----- 0.572 RESID 59 (G): 6.949 ----- 1.373 0.856 ----- 1.503 RESID 60 (A): -2.850 0.166 1.467 -1.007 2.765 -0.690 RESID 61 (C): -4.077 -0.301 3.610 -1.546 14.293 0.625 RESID 62 (C): -5.055 0.056 4.400 -6.228 8.708 -0.004 RESID 63 (E): -0.713 -0.361 2.869 0.597 -1.758 0.578 RESID 64 (K): 0.567 -0.122 0.135 -0.763 3.301 0.026 RESID 65 (C): 0.512 1.393 2.989 -3.606 15.971 0.443 DATA CS_STAT_INFO N RMS: 5.584 ppm Count: 57 Average Difference: -0.575 +/- 5.604 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 67 Average Difference: 0.053 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 2.531 ppm Count: 62 Average Difference: -2.192 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 2.530 ppm Count: 64 Average Difference: 0.825 +/- 2.411 ppm DATA CS_STAT_INFO CB RMS: 6.257 ppm Count: 58 Average Difference: -2.649 +/- 5.718 ppm DATA CS_STAT_INFO HN RMS: 0.784 ppm Count: 57 Average Difference: -0.185 +/- 0.769 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 121.988 1.782 RESID 2 (L): HA 4.320 4.320 4.207 0.113 RESID 2 (L): C 178.720 178.720 176.907 1.813 RESID 2 (L): CA 54.670 54.670 53.555 1.115 RESID 2 (L): CB 42.440 42.440 42.621 -0.181 RESID 2 (L): H 8.050 8.050 6.448 1.602 RESID 3 (I): N 122.420 122.420 123.835 -1.415 RESID 3 (I): HA 4.210 4.210 4.058 0.152 RESID 3 (I): C 178.250 178.250 176.578 1.672 RESID 3 (I): CA 60.400 60.400 61.318 -0.918 RESID 3 (I): CB 38.270 38.270 38.884 -0.614 RESID 3 (I): H 8.080 8.080 8.026 0.054 RESID 4 (T): N 117.190 117.190 115.219 1.971 RESID 4 (T): HA 4.300 4.300 4.324 -0.024 RESID 4 (T): C 177.090 177.090 174.819 2.271 RESID 4 (T): CA 61.440 61.440 61.679 -0.239 RESID 4 (T): H 8.250 8.250 8.160 0.090 RESID 5 (G): N 110.030 110.030 105.413 4.617 RESID 5 (G): C 177.090 177.090 176.048 1.042 RESID 5 (G): CA 45.220 45.220 44.148 1.072 RESID 5 (G): H 8.430 8.430 8.141 0.289 RESID 6 (T): N 113.900 113.900 116.820 -2.920 RESID 6 (T): HA 4.160 4.160 4.127 0.033 RESID 6 (T): C 177.130 177.130 175.437 1.693 RESID 6 (T): CA 62.660 62.660 64.092 -1.432 RESID 6 (T): CB 69.170 69.170 68.158 1.012 RESID 6 (T): H 8.430 8.430 8.321 0.109 RESID 7 (E): N 122.220 122.220 118.118 4.102 RESID 7 (E): HA 4.260 4.260 4.453 -0.193 RESID 7 (E): C 177.900 177.900 176.923 0.977 RESID 7 (E): CA 56.670 56.670 56.072 0.598 RESID 7 (E): CB 29.420 29.420 29.851 -0.431 RESID 7 (E): H 8.610 8.610 8.398 0.212 RESID 8 (A): N 122.990 122.990 122.405 0.585 RESID 8 (A): HA 4.260 4.260 4.232 0.028 RESID 8 (A): C 179.120 179.120 177.860 1.260 RESID 8 (A): CA 52.070 52.070 52.569 -0.499 RESID 8 (A): CB 19.530 19.530 19.913 -0.383 RESID 8 (A): H 7.910 7.910 7.642 0.268 RESID 9 (S): N 114.870 114.870 116.442 -1.572 RESID 9 (S): HA 4.780 4.780 4.780 -0.000 RESID 9 (S): C 175.196 175.196 174.543 0.653 RESID 9 (S): CA 57.880 57.880 56.389 1.491 RESID 9 (S): CB 64.130 64.130 65.788 -1.658 RESID 9 (S): H 7.990 7.990 8.278 -0.288 RESID 10 (C): N 118.160 118.160 118.977 -0.817 RESID 10 (C): HA 4.760 4.760 4.507 0.253 RESID 10 (C): C 175.254 175.254 174.537 0.717 RESID 10 (C): CA 54.240 54.240 60.059 -5.819 RESID 10 (C): CB 45.910 45.910 28.250 17.660 RESID 10 (C): H 7.950 7.950 8.657 -0.707 RESID 11 (E): N 117.380 117.380 119.318 -1.938 RESID 11 (E): HA 4.460 4.460 4.428 0.032 RESID 11 (E): C 178.450 178.450 175.064 3.386 RESID 11 (E): CA 56.840 56.840 55.842 0.998 RESID 11 (E): CB 32.200 32.200 31.217 0.983 RESID 11 (E): H 8.390 8.390 7.804 0.586 RESID 12 (N): N 119.320 119.320 115.895 3.425 RESID 12 (N): HA 4.870 4.870 4.674 0.196 RESID 12 (N): C 175.920 175.920 174.459 1.461 RESID 12 (N): CA 51.640 51.640 53.068 -1.428 RESID 12 (N): CB 37.660 37.660 40.891 -3.231 RESID 12 (N): H 8.430 8.430 8.254 0.176 RESID 13 (E): N 124.740 124.740 127.202 -2.462 RESID 13 (E): HA 3.570 3.570 4.057 -0.487 RESID 13 (E): C 180.140 180.140 176.008 4.132 RESID 13 (E): CA 57.800 57.800 57.773 0.027 RESID 13 (E): H 8.290 8.290 9.164 -0.874 RESID 14 (G): N 114.870 114.870 107.498 7.372 RESID 14 (G): C 175.910 175.910 174.213 1.697 RESID 14 (G): CA 44.960 44.960 45.284 -0.324 RESID 14 (G): H 9.480 9.480 8.282 1.198 RESID 15 (E): N 121.060 121.060 117.862 3.198 RESID 15 (E): HA 4.160 4.160 4.302 -0.142 RESID 15 (E): C 177.760 177.760 174.385 3.375 RESID 15 (E): CA 56.320 56.320 56.504 -0.184 RESID 15 (E): CB 31.160 31.160 30.879 0.281 RESID 15 (E): H 7.610 7.610 7.888 -0.278 RESID 16 (V): N 123.960 123.960 127.637 -3.677 RESID 16 (V): HA 3.960 3.960 4.388 -0.428 RESID 16 (V): C 177.870 177.870 175.393 2.477 RESID 16 (V): CA 63.350 63.350 60.332 3.018 RESID 16 (V): CB 31.510 31.510 31.613 -0.103 RESID 16 (V): H 8.310 8.310 8.677 -0.367 RESID 17 (L): N 127.250 127.250 125.423 1.827 RESID 17 (L): HA 4.450 4.450 4.286 0.164 RESID 17 (L): C 177.600 177.600 176.323 1.277 RESID 17 (L): CA 53.030 53.030 54.616 -1.586 RESID 17 (L): CB 44.440 44.440 42.497 1.943 RESID 17 (L): H 8.000 8.000 8.395 -0.395 RESID 18 (H): N 121.450 121.450 124.934 -3.484 RESID 18 (H): HA 4.770 4.770 4.887 -0.117 RESID 18 (H): C 176.690 176.690 174.318 2.372 RESID 18 (H): CA 54.670 54.670 52.364 2.306 RESID 18 (H): CB 30.380 30.380 32.786 -2.406 RESID 18 (H): H 8.560 8.560 7.907 0.653 RESID 19 (I): HA 4.420 4.420 3.908 0.512 RESID 19 (I): C 175.600 175.600 177.126 -1.526 RESID 19 (I): CA 57.710 57.710 64.124 -6.414 RESID 19 (I): CB 40.530 40.530 38.211 2.319 RESID 20 (P): HA 4.060 4.060 4.079 -0.019 RESID 20 (P): C 178.800 178.800 178.327 0.473 RESID 20 (P): CA 57.710 57.710 65.886 -8.176 RESID 20 (P): CB 40.530 40.530 30.572 9.958 RESID 21 (N): N 115.256 115.256 116.856 -1.600 RESID 21 (N): HA 4.290 4.290 4.754 -0.464 RESID 21 (N): C 176.710 176.710 177.001 -0.291 RESID 21 (N): CA 55.710 55.710 55.174 0.536 RESID 21 (N): CB 37.750 37.750 38.852 -1.102 RESID 21 (N): H 8.820 8.820 7.639 1.181 RESID 22 (I): N 118.350 118.350 118.459 -0.109 RESID 22 (I): HA 4.280 4.280 3.976 0.304 RESID 22 (I): C 179.210 179.210 177.120 2.090 RESID 22 (I): CA 62.390 62.390 63.068 -0.678 RESID 22 (I): CB 38.790 38.790 37.671 1.119 RESID 22 (I): H 8.120 8.120 8.407 -0.287 RESID 23 (T): N 107.130 107.130 116.128 -8.998 RESID 23 (T): HA 4.760 4.760 4.063 0.697 RESID 23 (T): C 176.840 176.840 174.708 2.132 RESID 23 (T): CA 62.660 62.660 64.141 -1.481 RESID 23 (T): CB 67.950 67.950 69.048 -1.098 RESID 23 (T): H 8.250 8.250 8.161 0.089 RESID 24 (D): N 119.900 119.900 118.915 0.985 RESID 24 (D): HA 4.380 4.380 4.955 -0.575 RESID 24 (D): C 178.530 178.530 175.617 2.913 RESID 24 (D): CA 54.940 54.940 51.868 3.072 RESID 24 (D): CB 39.310 39.310 42.723 -3.413 RESID 24 (D): H 7.940 7.940 7.572 0.368 RESID 25 (N): HA 4.810 4.810 4.630 0.180 RESID 25 (N): C 176.490 176.490 175.246 1.244 RESID 25 (N): CA 49.900 49.900 55.094 -5.194 RESID 25 (N): CB 39.230 39.230 38.515 0.715 RESID 26 (P): HA 4.500 4.500 4.282 0.218 RESID 26 (P): C 179.560 179.560 177.546 2.014 RESID 26 (P): CA 63.530 63.530 63.623 -0.093 RESID 26 (P): CB 32.290 32.290 30.462 1.828 RESID 27 (C): N 114.680 114.680 118.177 -3.497 RESID 27 (C): HA 4.550 4.550 5.307 -0.757 RESID 27 (C): C 175.810 175.810 174.034 1.776 RESID 27 (C): CA 54.760 54.760 58.194 -3.434 RESID 27 (C): CB 42.090 42.090 29.904 12.186 RESID 27 (C): H 8.380 8.380 8.155 0.225 RESID 28 (I): N 121.450 121.450 125.704 -4.254 RESID 28 (I): HA 4.790 4.790 4.612 0.178 RESID 28 (I): C 176.240 176.240 173.488 2.752 RESID 28 (I): CA 59.710 59.710 59.677 0.033 RESID 28 (I): CB 38.360 38.360 40.557 -2.197 RESID 28 (I): H 7.990 7.990 8.472 -0.482 RESID 29 (S): N 119.510 119.510 118.229 1.281 RESID 29 (S): HA 4.780 4.780 5.444 -0.664 RESID 29 (S): C 175.920 175.920 172.716 3.204 RESID 29 (S): CA 56.240 56.240 57.061 -0.821 RESID 29 (S): CB 65.520 65.520 66.238 -0.718 RESID 29 (S): H 8.300 8.300 8.767 -0.467 RESID 30 (C): N 121.260 121.260 124.374 -3.114 RESID 30 (C): HA 5.600 5.600 4.981 0.619 RESID 30 (C): C 174.960 174.960 173.386 1.574 RESID 30 (C): CA 55.020 55.020 56.516 -1.496 RESID 30 (C): CB 49.730 49.730 31.986 17.744 RESID 30 (C): H 9.400 9.400 9.193 0.207 RESID 31 (V): N 120.670 120.670 128.189 -7.519 RESID 31 (V): HA 4.920 4.920 4.062 0.858 RESID 31 (V): C 175.780 175.780 174.747 1.033 RESID 31 (V): CA 58.750 58.750 63.115 -4.365 RESID 31 (V): CB 35.930 35.930 29.112 6.818 RESID 31 (V): H 8.780 8.780 8.992 -0.212 RESID 32 (C): N 123.190 123.190 126.468 -3.278 RESID 32 (C): HA 4.660 4.660 4.754 -0.094 RESID 32 (C): C 175.600 175.600 174.230 1.370 RESID 32 (C): CA 55.110 55.110 58.917 -3.807 RESID 32 (C): CB 41.380 41.380 28.982 12.398 RESID 32 (C): H 8.300 8.300 9.321 -1.021 RESID 33 (L): N 133.450 133.450 127.199 6.251 RESID 33 (L): HA 4.810 4.810 3.890 0.920 RESID 33 (L): C 178.770 178.770 175.987 2.783 RESID 33 (L): CA 53.810 53.810 55.988 -2.178 RESID 33 (L): CB 44.690 44.690 40.814 3.876 RESID 33 (L): H 9.170 9.170 9.067 0.103 RESID 34 (N): N 131.310 131.310 107.855 23.455 RESID 34 (N): HA 4.190 4.190 4.228 -0.038 RESID 34 (N): C 177.740 177.740 174.143 3.597 RESID 34 (N): CA 53.890 53.890 54.411 -0.521 RESID 34 (N): CB 36.880 36.880 36.560 0.320 RESID 34 (N): H 11.750 11.750 8.800 2.950 RESID 35 (Q): N 106.930 106.930 116.996 -10.066 RESID 35 (Q): HA 3.760 3.760 4.584 -0.824 RESID 35 (Q): C 177.610 177.610 174.135 3.475 RESID 35 (Q): CA 58.070 58.070 53.996 4.074 RESID 35 (Q): CB 26.320 26.320 32.630 -6.310 RESID 35 (Q): H 8.830 8.830 8.300 0.530 RESID 36 (K): N 120.290 120.290 125.740 -5.450 RESID 36 (K): HA 4.900 4.900 4.166 0.734 RESID 36 (K): C 177.100 177.100 175.921 1.179 RESID 36 (K): CA 54.120 54.120 57.042 -2.922 RESID 36 (K): CB 35.840 35.840 32.263 3.577 RESID 36 (K): H 7.740 7.740 8.741 -1.001 RESID 37 (A): N 122.800 122.800 128.308 -5.508 RESID 37 (A): HA 4.160 4.160 4.486 -0.326 RESID 37 (A): C 178.910 178.910 176.129 2.781 RESID 37 (A): CA 52.150 52.150 50.668 1.482 RESID 37 (A): CB 19.200 19.200 19.372 -0.172 RESID 37 (A): H 8.250 8.250 8.832 -0.582 RESID 38 (E): N 126.480 126.480 125.387 1.093 RESID 38 (E): HA 4.700 4.700 5.590 -0.889 RESID 38 (E): C 178.730 178.730 176.482 2.248 RESID 38 (E): CA 55.120 55.120 53.522 1.598 RESID 38 (E): CB 30.690 30.690 31.258 -0.568 RESID 38 (E): H 9.130 9.130 8.723 0.407 RESID 39 (C): N 126.290 126.290 120.105 6.185 RESID 39 (C): HA 5.710 5.710 4.852 0.858 RESID 39 (C): C 175.220 175.220 172.984 2.236 RESID 39 (C): CA 54.980 54.980 57.933 -2.953 RESID 39 (C): CB 47.000 47.000 31.409 15.591 RESID 39 (C): H 9.080 9.080 8.870 0.210 RESID 40 (K): N 120.670 120.670 123.030 -2.360 RESID 40 (K): HA 4.670 4.670 4.801 -0.131 RESID 40 (K): C 176.480 176.480 175.791 0.689 RESID 40 (K): CA 54.550 54.550 54.731 -0.181 RESID 40 (K): CB 36.020 36.020 35.363 0.657 RESID 40 (K): H 9.040 9.040 8.511 0.529 RESID 41 (Q): N 122.800 122.800 124.627 -1.827 RESID 41 (Q): HA 4.980 4.980 4.461 0.519 RESID 41 (Q): C 177.600 177.600 174.391 3.209 RESID 41 (Q): CA 53.480 53.480 54.868 -1.388 RESID 41 (Q): CB 30.400 30.400 30.279 0.121 RESID 41 (Q): H 8.650 8.650 8.402 0.248 RESID 42 (E): N 129.770 129.770 123.748 6.022 RESID 42 (E): HA 4.070 4.070 4.607 -0.537 RESID 42 (E): C 176.940 176.940 175.969 0.971 RESID 42 (E): CA 56.610 56.610 55.198 1.412 RESID 42 (E): CB 30.520 30.520 32.339 -1.819 RESID 42 (E): H 9.010 9.010 8.497 0.513 RESID 43 (K): N 125.510 125.510 122.605 2.905 RESID 43 (K): HA 4.420 4.420 4.283 0.137 RESID 43 (K): C 178.530 178.530 177.421 1.109 RESID 43 (K): CA 54.550 54.550 56.141 -1.591 RESID 43 (K): CB 33.910 33.910 30.552 3.358 RESID 43 (K): H 8.480 8.480 8.891 -0.411 RESID 44 (C): N 123.770 123.770 119.384 4.386 RESID 44 (C): HA 4.560 4.560 4.447 0.113 RESID 44 (C): C 176.990 176.990 173.026 3.964 RESID 44 (C): CA 53.090 53.090 58.872 -5.782 RESID 44 (C): CB 37.900 37.900 26.594 11.306 RESID 44 (C): H 8.700 8.700 7.571 1.129 RESID 45 (A): HA 4.560 4.560 4.171 0.389 RESID 45 (A): C 177.700 177.700 176.112 1.588 RESID 45 (A): CA 50.000 50.000 52.846 -2.846 RESID 45 (A): CB 17.390 17.390 19.425 -2.035 RESID 46 (P): HA 4.310 4.310 4.335 -0.025 RESID 46 (P): C 179.070 179.070 176.929 2.141 RESID 46 (P): CA 62.570 62.570 62.979 -0.409 RESID 46 (P): CB 31.850 31.850 32.673 -0.823 RESID 47 (L): N 123.190 123.190 117.612 5.578 RESID 47 (L): HA 4.250 4.250 4.203 0.047 RESID 47 (L): C 179.490 179.490 176.463 3.027 RESID 47 (L): CA 53.720 53.720 55.600 -1.880 RESID 47 (L): CB 42.350 42.350 41.379 0.971 RESID 47 (L): H 8.480 8.480 8.211 0.269 RESID 48 (A): N 124.930 124.930 121.439 3.491 RESID 48 (A): HA 4.130 4.130 4.027 0.103 RESID 48 (A): C 181.090 181.090 176.072 5.018 RESID 48 (A): CA 52.240 52.240 53.664 -1.424 RESID 48 (A): CB 19.180 19.180 18.142 1.038 RESID 48 (A): H 8.430 8.430 8.552 -0.122 RESID 49 (E): N 121.250 121.250 116.038 5.212 RESID 49 (E): HA 3.950 3.950 4.267 -0.317 RESID 49 (E): C 178.590 178.590 175.042 3.548 RESID 49 (E): CA 58.150 58.150 56.264 1.886 RESID 49 (E): CB 29.340 29.340 28.762 0.578 RESID 49 (E): H 8.740 8.740 8.118 0.622 RESID 50 (D): N 115.640 115.640 120.435 -4.795 RESID 50 (D): HA 4.450 4.450 4.397 0.053 RESID 50 (D): C 178.090 178.090 175.988 2.102 RESID 50 (D): CA 52.760 52.760 54.348 -1.588 RESID 50 (D): CB 39.400 39.400 39.931 -0.531 RESID 50 (D): H 8.170 8.170 8.148 0.022 RESID 51 (C): N 118.930 118.930 126.662 -7.732 RESID 51 (C): HA 4.280 4.280 4.460 -0.180 RESID 51 (C): C 177.290 177.290 172.326 4.964 RESID 51 (C): CA 57.620 57.620 59.117 -1.497 RESID 51 (C): CB 42.000 42.000 30.131 11.869 RESID 51 (C): H 7.420 7.420 9.293 -1.873 RESID 52 (A): N 131.890 131.890 121.411 10.479 RESID 52 (A): HA 4.190 4.190 4.350 -0.160 RESID 52 (A): CA 53.460 53.460 52.727 0.733 RESID 52 (A): CB 19.180 19.180 19.838 -0.658 RESID 52 (A): H 9.040 9.040 8.179 0.861 RESID 53 (L): N 120.480 120.480 123.296 -2.816 RESID 53 (L): HA 4.400 4.400 4.169 0.231 RESID 53 (L): CA 54.670 54.670 55.893 -1.223 RESID 53 (L): CB 43.319 43.319 40.745 2.574 RESID 53 (L): H 7.680 7.680 8.391 -0.711 RESID 54 (V): HA 4.320 4.320 3.949 0.371 RESID 54 (V): C 178.340 178.340 173.981 4.359 RESID 54 (V): CA 61.620 61.620 62.799 -1.179 RESID 54 (V): CB 32.550 32.550 31.881 0.669 RESID 55 (V): N 124.350 124.350 125.896 -1.546 RESID 55 (V): HA 4.290 4.290 4.333 -0.043 RESID 55 (V): C 176.710 176.710 175.118 1.592 RESID 55 (V): CA 60.660 60.660 60.633 0.027 RESID 55 (V): CB 34.540 34.540 33.996 0.544 RESID 55 (V): H 8.880 8.880 8.205 0.675 RESID 56 (K): N 126.480 126.480 119.325 7.155 RESID 56 (K): HA 4.410 4.410 4.053 0.357 RESID 56 (K): C 177.890 177.890 176.591 1.299 RESID 56 (K): CA 55.280 55.280 56.642 -1.362 RESID 56 (K): CB 33.760 33.760 32.388 1.372 RESID 56 (K): H 8.520 8.520 8.740 -0.220 RESID 57 (Q): N 126.290 126.290 116.406 9.884 RESID 57 (Q): HA 4.310 4.310 4.177 0.133 RESID 57 (Q): C 178.280 178.280 176.706 1.574 RESID 57 (Q): CA 55.020 55.020 57.536 -2.517 RESID 57 (Q): CB 29.600 29.600 28.766 0.834 RESID 57 (Q): H 8.770 8.770 8.539 0.231 RESID 58 (T): N 120.090 120.090 113.767 6.323 RESID 58 (T): HA 3.950 3.950 4.446 -0.496 RESID 58 (T): C 178.060 178.060 174.245 3.815 RESID 58 (T): CA 64.480 64.480 61.420 3.060 RESID 58 (T): H 8.570 8.570 7.714 0.856 RESID 59 (G): N 114.680 114.680 108.352 6.328 RESID 59 (G): C 175.240 175.240 173.477 1.763 RESID 59 (G): CA 45.040 45.040 47.004 -1.964 RESID 59 (G): H 8.960 8.960 7.854 1.106 RESID 60 (A): N 121.450 121.450 117.717 3.733 RESID 60 (A): HA 4.490 4.490 4.464 0.026 RESID 60 (A): C 179.430 179.430 176.087 3.343 RESID 60 (A): CA 50.680 50.680 51.529 -0.849 RESID 60 (A): CB 20.750 20.750 19.275 1.475 RESID 60 (A): H 7.780 7.780 8.127 -0.347 RESID 61 (C): N 118.160 118.160 119.599 -1.439 RESID 61 (C): HA 4.150 4.150 4.818 -0.668 RESID 61 (C): C 177.330 177.330 172.828 4.502 RESID 61 (C): CA 58.150 58.150 58.770 -0.620 RESID 61 (C): CB 41.830 41.830 28.630 13.200 RESID 61 (C): H 8.690 8.690 8.233 0.457 RESID 62 (C): N 115.360 115.360 118.929 -3.569 RESID 62 (C): HA 4.880 4.880 4.617 0.263 RESID 62 (C): C 177.510 177.510 172.282 5.228 RESID 62 (C): CA 52.510 52.510 58.432 -5.923 RESID 62 (C): CB 39.400 39.400 29.839 9.561 RESID 62 (C): H 8.310 8.310 8.291 0.019 RESID 63 (E): N 122.610 122.610 118.025 4.585 RESID 63 (E): HA 4.270 4.270 4.680 -0.410 RESID 63 (E): C 177.380 177.380 174.847 2.533 RESID 63 (E): CA 56.410 56.410 54.930 1.480 RESID 63 (E): CB 30.550 30.550 33.436 -2.886 RESID 63 (E): H 8.910 8.910 8.089 0.821 RESID 64 (K): N 118.930 118.930 122.982 -4.052 RESID 64 (K): HA 4.550 4.550 4.065 0.485 RESID 64 (K): C 176.490 176.490 177.393 -0.903 RESID 64 (K): CA 54.530 54.530 57.282 -2.752 RESID 64 (K): CB 36.110 36.110 32.391 3.719 RESID 64 (K): H 8.610 8.610 9.043 -0.433 RESID 65 (C): N 120.670 120.670 129.663 -8.993 RESID 65 (C): HA 5.710 5.710 4.454 1.256 RESID 65 (C): C 177.430 177.430 175.176 2.254 RESID 65 (C): CA 55.940 55.940 58.946 -3.006 RESID 65 (C): CB 42.950 42.950 26.173 16.777 RESID 65 (C): H 8.870 8.870 8.704 0.166 N HA C CA CB H RESID 3 (I): -1.415 0.152 1.672 -0.918 -0.614 0.054 RESID 4 (T): 1.971 -0.024 2.271 -0.239 ----- 0.090 RESID 5 (G): 4.617 ----- 1.042 1.072 ----- 0.289 RESID 6 (T): -2.920 0.033 1.693 -1.432 1.012 0.109 RESID 7 (E): 4.102 -0.193 0.977 0.598 -0.431 0.212 RESID 8 (A): 0.585 0.028 1.260 -0.499 -0.383 0.268 RESID 9 (S): -1.572 -0.000 0.653 1.491 -1.658 -0.288 RESID 10 (C): -0.817 0.253 0.717 -5.819 17.660 -0.707 RESID 11 (E): -1.938 0.032 3.386 0.998 0.983 0.586 RESID 12 (N): 3.425 0.196 1.461 -1.428 -3.231 0.176 RESID 13 (E): -2.462 -0.487 4.132 0.027 ----- -0.874 RESID 14 (G): 7.372 ----- 1.697 -0.324 ----- 1.198 RESID 15 (E): 3.198 -0.142 3.375 -0.184 0.281 -0.278 RESID 16 (V): -3.677 -0.428 2.477 3.018 -0.103 -0.367 RESID 17 (L): 1.827 0.164 1.277 -1.586 1.943 -0.395 RESID 18 (H): -3.484 -0.117 2.372 2.306 -2.406 0.653 RESID 19 (I): ----- 0.512 -1.526 -6.414 2.319 ----- RESID 20 (P): ----- -0.019 0.473 -8.176 9.958 ----- RESID 21 (N): -1.600 -0.464 -0.291 0.536 -1.102 1.181 RESID 22 (I): -0.109 0.304 2.090 -0.678 1.119 -0.287 RESID 23 (T): -8.998 0.697 2.132 -1.481 -1.098 0.089 RESID 24 (D): 0.985 -0.575 2.913 3.072 -3.413 0.368 RESID 25 (N): ----- 0.180 1.244 -5.194 0.715 ----- RESID 26 (P): ----- 0.218 2.014 -0.093 1.828 ----- RESID 27 (C): -3.497 -0.757 1.776 -3.434 12.186 0.225 RESID 28 (I): -4.254 0.178 2.752 0.033 -2.197 -0.482 RESID 29 (S): 1.281 -0.664 3.204 -0.821 -0.718 -0.467 RESID 30 (C): -3.114 0.619 1.574 -1.496 17.744 0.207 RESID 31 (V): -7.519 0.858 1.033 -4.365 6.818 -0.212 RESID 32 (C): -3.278 -0.094 1.370 -3.807 12.398 -1.021 RESID 33 (L): 6.251 0.920 2.783 -2.178 3.876 0.103 RESID 34 (N): 23.455 -0.038 3.597 -0.521 0.320 2.950 RESID 35 (Q): -10.066 -0.824 3.475 4.074 -6.310 0.530 RESID 36 (K): -5.450 0.734 1.179 -2.922 3.577 -1.001 RESID 37 (A): -5.508 -0.326 2.781 1.482 -0.172 -0.582 RESID 38 (E): 1.093 -0.889 2.248 1.598 -0.568 0.407 RESID 39 (C): 6.185 0.858 2.236 -2.953 15.591 0.210 RESID 40 (K): -2.360 -0.131 0.689 -0.181 0.657 0.529 RESID 41 (Q): -1.827 0.519 3.209 -1.388 0.121 0.248 RESID 42 (E): 6.022 -0.537 0.971 1.412 -1.819 0.513 RESID 43 (K): 2.905 0.137 1.109 -1.591 3.358 -0.411 RESID 44 (C): 4.386 0.113 3.964 -5.782 11.306 1.129 RESID 45 (A): ----- 0.389 1.588 -2.846 -2.035 ----- RESID 46 (P): ----- -0.025 2.141 -0.409 -0.823 ----- RESID 47 (L): 5.578 0.047 3.027 -1.880 0.971 0.269 RESID 48 (A): 3.491 0.103 5.018 -1.424 1.038 -0.122 RESID 49 (E): 5.212 -0.317 3.548 1.886 0.578 0.622 RESID 50 (D): -4.795 0.053 2.102 -1.588 -0.531 0.022 RESID 51 (C): -7.732 -0.180 4.964 -1.497 11.869 -1.873 RESID 52 (A): 10.479 -0.160 ----- 0.733 -0.658 0.861 RESID 53 (L): -2.816 0.231 ----- -1.223 2.574 -0.711 RESID 54 (V): ----- 0.371 4.359 -1.179 0.669 ----- RESID 55 (V): -1.546 -0.043 1.592 0.027 0.544 0.675 RESID 56 (K): 7.155 0.357 1.299 -1.362 1.372 -0.220 RESID 57 (Q): 9.884 0.133 1.574 -2.517 0.834 0.231 RESID 58 (T): 6.323 -0.496 3.815 3.060 ----- 0.856 RESID 59 (G): 6.328 ----- 1.763 -1.964 ----- 1.106 RESID 60 (A): 3.733 0.026 3.343 -0.849 1.475 -0.347 RESID 61 (C): -1.439 -0.668 4.502 -0.620 13.200 0.457 RESID 62 (C): -3.569 0.263 5.228 -5.923 9.561 0.019 RESID 63 (E): 4.585 -0.410 2.533 1.480 -2.886 0.821 RESID 64 (K): -4.052 0.485 -0.903 -2.752 3.719 -0.433 RESID 65 (C): -8.993 1.256 2.254 -3.006 16.777 0.166 DATA CS_STAT_INFO N RMS: 5.743 ppm Count: 57 Average Difference: -0.586 +/- 5.764 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 67 Average Difference: -0.033 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 2.563 ppm Count: 62 Average Difference: -2.178 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 2.632 ppm Count: 64 Average Difference: 1.046 +/- 2.434 ppm DATA CS_STAT_INFO CB RMS: 6.317 ppm Count: 58 Average Difference: -2.718 +/- 5.752 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 57 Average Difference: -0.157 +/- 0.734 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 123.199 0.571 RESID 2 (L): HA 4.320 4.320 4.296 0.024 RESID 2 (L): C 178.720 178.720 176.722 1.998 RESID 2 (L): CA 54.670 54.670 53.338 1.332 RESID 2 (L): CB 42.440 42.440 41.913 0.527 RESID 2 (L): H 8.050 8.050 6.551 1.499 RESID 3 (I): N 122.420 122.420 124.826 -2.406 RESID 3 (I): HA 4.210 4.210 4.206 0.004 RESID 3 (I): C 178.250 178.250 177.073 1.177 RESID 3 (I): CA 60.400 60.400 61.005 -0.605 RESID 3 (I): CB 38.270 38.270 38.898 -0.627 RESID 3 (I): H 8.080 8.080 8.416 -0.336 RESID 4 (T): N 117.190 117.190 116.680 0.510 RESID 4 (T): HA 4.300 4.300 4.186 0.114 RESID 4 (T): C 177.090 177.090 175.374 1.716 RESID 4 (T): CA 61.440 61.440 62.361 -0.921 RESID 4 (T): H 8.250 8.250 8.548 -0.298 RESID 5 (G): N 110.030 110.030 109.927 0.103 RESID 5 (G): C 177.090 177.090 175.576 1.514 RESID 5 (G): CA 45.220 45.220 47.416 -2.196 RESID 5 (G): H 8.430 8.430 8.369 0.061 RESID 6 (T): N 113.900 113.900 115.799 -1.899 RESID 6 (T): HA 4.160 4.160 4.220 -0.060 RESID 6 (T): C 177.130 177.130 173.437 3.693 RESID 6 (T): CA 62.660 62.660 61.769 0.891 RESID 6 (T): CB 69.170 69.170 69.266 -0.096 RESID 6 (T): H 8.430 8.430 7.966 0.464 RESID 7 (E): N 122.220 122.220 126.010 -3.790 RESID 7 (E): HA 4.260 4.260 4.604 -0.344 RESID 7 (E): C 177.900 177.900 175.859 2.041 RESID 7 (E): CA 56.670 56.670 55.773 0.897 RESID 7 (E): CB 29.420 29.420 30.594 -1.174 RESID 7 (E): H 8.610 8.610 8.662 -0.052 RESID 8 (A): N 122.990 122.990 125.423 -2.433 RESID 8 (A): HA 4.260 4.260 4.891 -0.631 RESID 8 (A): C 179.120 179.120 177.492 1.628 RESID 8 (A): CA 52.070 52.070 50.649 1.421 RESID 8 (A): CB 19.530 19.530 20.930 -1.401 RESID 8 (A): H 7.910 7.910 8.417 -0.507 RESID 9 (S): N 114.870 114.870 116.930 -2.060 RESID 9 (S): HA 4.780 4.780 5.119 -0.339 RESID 9 (S): C 175.196 175.196 173.918 1.278 RESID 9 (S): CA 57.880 57.880 56.108 1.772 RESID 9 (S): CB 64.130 64.130 66.871 -2.741 RESID 9 (S): H 7.990 7.990 8.294 -0.304 RESID 10 (C): N 118.160 118.160 117.872 0.288 RESID 10 (C): HA 4.760 4.760 4.590 0.170 RESID 10 (C): C 175.254 175.254 174.697 0.557 RESID 10 (C): CA 54.240 54.240 59.798 -5.558 RESID 10 (C): CB 45.910 45.910 29.154 16.756 RESID 10 (C): H 7.950 7.950 8.782 -0.832 RESID 11 (E): N 117.380 117.380 119.840 -2.460 RESID 11 (E): HA 4.460 4.460 4.543 -0.083 RESID 11 (E): C 178.450 178.450 174.501 3.949 RESID 11 (E): CA 56.840 56.840 55.948 0.892 RESID 11 (E): CB 32.200 32.200 31.490 0.710 RESID 11 (E): H 8.390 8.390 7.860 0.530 RESID 12 (N): N 119.320 119.320 116.894 2.426 RESID 12 (N): HA 4.870 4.870 4.812 0.058 RESID 12 (N): C 175.920 175.920 174.722 1.198 RESID 12 (N): CA 51.640 51.640 52.702 -1.062 RESID 12 (N): CB 37.660 37.660 40.488 -2.828 RESID 12 (N): H 8.430 8.430 8.249 0.181 RESID 13 (E): N 124.740 124.740 126.119 -1.379 RESID 13 (E): HA 3.570 3.570 4.107 -0.537 RESID 13 (E): C 180.140 180.140 176.090 4.050 RESID 13 (E): CA 57.800 57.800 57.371 0.429 RESID 13 (E): H 8.290 8.290 8.826 -0.536 RESID 14 (G): N 114.870 114.870 106.933 7.937 RESID 14 (G): C 175.910 175.910 174.613 1.297 RESID 14 (G): CA 44.960 44.960 43.779 1.181 RESID 14 (G): H 9.480 9.480 8.014 1.466 RESID 15 (E): N 121.060 121.060 119.734 1.326 RESID 15 (E): HA 4.160 4.160 3.974 0.186 RESID 15 (E): C 177.760 177.760 174.684 3.076 RESID 15 (E): CA 56.320 56.320 57.280 -0.960 RESID 15 (E): CB 31.160 31.160 29.837 1.323 RESID 15 (E): H 7.610 7.610 7.865 -0.255 RESID 16 (V): N 123.960 123.960 127.170 -3.210 RESID 16 (V): HA 3.960 3.960 4.423 -0.463 RESID 16 (V): C 177.870 177.870 175.401 2.469 RESID 16 (V): CA 63.350 63.350 59.644 3.706 RESID 16 (V): CB 31.510 31.510 30.936 0.574 RESID 16 (V): H 8.310 8.310 8.823 -0.513 RESID 17 (L): N 127.250 127.250 124.623 2.627 RESID 17 (L): HA 4.450 4.450 4.226 0.224 RESID 17 (L): C 177.600 177.600 175.726 1.874 RESID 17 (L): CA 53.030 53.030 55.514 -2.484 RESID 17 (L): CB 44.440 44.440 41.971 2.469 RESID 17 (L): H 8.000 8.000 8.450 -0.450 RESID 18 (H): N 121.450 121.450 125.068 -3.618 RESID 18 (H): HA 4.770 4.770 4.948 -0.178 RESID 18 (H): C 176.690 176.690 174.083 2.607 RESID 18 (H): CA 54.670 54.670 51.548 3.122 RESID 18 (H): CB 30.380 30.380 31.755 -1.375 RESID 18 (H): H 8.560 8.560 8.798 -0.238 RESID 19 (I): HA 4.420 4.420 4.008 0.412 RESID 19 (I): C 175.600 175.600 177.224 -1.624 RESID 19 (I): CA 57.710 57.710 63.834 -6.125 RESID 19 (I): CB 40.530 40.530 38.512 2.018 RESID 20 (P): HA 4.060 4.060 4.102 -0.042 RESID 20 (P): C 178.800 178.800 178.618 0.182 RESID 20 (P): CA 57.710 57.710 65.711 -8.001 RESID 20 (P): CB 40.530 40.530 31.317 9.213 RESID 21 (N): N 115.256 115.256 115.038 0.218 RESID 21 (N): HA 4.290 4.290 4.650 -0.360 RESID 21 (N): C 176.710 176.710 177.200 -0.490 RESID 21 (N): CA 55.710 55.710 54.872 0.838 RESID 21 (N): CB 37.750 37.750 39.120 -1.370 RESID 21 (N): H 8.820 8.820 7.743 1.077 RESID 22 (I): N 118.350 118.350 118.820 -0.470 RESID 22 (I): HA 4.280 4.280 3.846 0.434 RESID 22 (I): C 179.210 179.210 177.213 1.997 RESID 22 (I): CA 62.390 62.390 63.178 -0.788 RESID 22 (I): CB 38.790 38.790 37.430 1.360 RESID 22 (I): H 8.120 8.120 8.150 -0.030 RESID 23 (T): N 107.130 107.130 115.992 -8.862 RESID 23 (T): HA 4.760 4.760 4.050 0.710 RESID 23 (T): C 176.840 176.840 174.839 2.001 RESID 23 (T): CA 62.660 62.660 64.226 -1.566 RESID 23 (T): CB 67.950 67.950 69.001 -1.051 RESID 23 (T): H 8.250 8.250 8.298 -0.048 RESID 24 (D): N 119.900 119.900 118.919 0.981 RESID 24 (D): HA 4.380 4.380 4.937 -0.557 RESID 24 (D): C 178.530 178.530 175.687 2.843 RESID 24 (D): CA 54.940 54.940 51.796 3.144 RESID 24 (D): CB 39.310 39.310 42.233 -2.923 RESID 24 (D): H 7.940 7.940 7.599 0.341 RESID 25 (N): HA 4.810 4.810 4.620 0.190 RESID 25 (N): C 176.490 176.490 175.127 1.363 RESID 25 (N): CA 49.900 49.900 55.041 -5.141 RESID 25 (N): CB 39.230 39.230 38.485 0.745 RESID 26 (P): HA 4.500 4.500 4.259 0.241 RESID 26 (P): C 179.560 179.560 177.393 2.167 RESID 26 (P): CA 63.530 63.530 64.020 -0.490 RESID 26 (P): CB 32.290 32.290 30.709 1.581 RESID 27 (C): N 114.680 114.680 118.428 -3.748 RESID 27 (C): HA 4.550 4.550 5.478 -0.928 RESID 27 (C): C 175.810 175.810 173.635 2.175 RESID 27 (C): CA 54.760 54.760 58.152 -3.392 RESID 27 (C): CB 42.090 42.090 30.218 11.872 RESID 27 (C): H 8.380 8.380 8.056 0.324 RESID 28 (I): N 121.450 121.450 124.657 -3.207 RESID 28 (I): HA 4.790 4.790 4.561 0.229 RESID 28 (I): C 176.240 176.240 174.236 2.004 RESID 28 (I): CA 59.710 59.710 59.282 0.428 RESID 28 (I): CB 38.360 38.360 40.829 -2.469 RESID 28 (I): H 7.990 7.990 8.164 -0.174 RESID 29 (S): N 119.510 119.510 116.168 3.342 RESID 29 (S): HA 4.780 4.780 5.045 -0.265 RESID 29 (S): C 175.920 175.920 172.945 2.975 RESID 29 (S): CA 56.240 56.240 57.324 -1.084 RESID 29 (S): CB 65.520 65.520 65.962 -0.442 RESID 29 (S): H 8.300 8.300 8.824 -0.524 RESID 30 (C): N 121.260 121.260 122.203 -0.943 RESID 30 (C): HA 5.600 5.600 4.964 0.636 RESID 30 (C): C 174.960 174.960 173.686 1.274 RESID 30 (C): CA 55.020 55.020 56.515 -1.495 RESID 30 (C): CB 49.730 49.730 31.721 18.009 RESID 30 (C): H 9.400 9.400 9.242 0.158 RESID 31 (V): N 120.670 120.670 129.501 -8.831 RESID 31 (V): HA 4.920 4.920 4.039 0.881 RESID 31 (V): C 175.780 175.780 175.399 0.381 RESID 31 (V): CA 58.750 58.750 62.466 -3.716 RESID 31 (V): CB 35.930 35.930 28.993 6.937 RESID 31 (V): H 8.780 8.780 9.072 -0.292 RESID 32 (C): N 123.190 123.190 127.022 -3.832 RESID 32 (C): HA 4.660 4.660 4.701 -0.041 RESID 32 (C): C 175.600 175.600 174.123 1.477 RESID 32 (C): CA 55.110 55.110 58.942 -3.832 RESID 32 (C): CB 41.380 41.380 29.487 11.893 RESID 32 (C): H 8.300 8.300 9.402 -1.102 RESID 33 (L): N 133.450 133.450 128.795 4.655 RESID 33 (L): HA 4.810 4.810 3.907 0.903 RESID 33 (L): C 178.770 178.770 175.886 2.884 RESID 33 (L): CA 53.810 53.810 55.908 -2.098 RESID 33 (L): CB 44.690 44.690 40.903 3.787 RESID 33 (L): H 9.170 9.170 9.072 0.098 RESID 34 (N): N 131.310 131.310 107.672 23.638 RESID 34 (N): HA 4.190 4.190 4.096 0.094 RESID 34 (N): C 177.740 177.740 173.619 4.121 RESID 34 (N): CA 53.890 53.890 54.720 -0.830 RESID 34 (N): CB 36.880 36.880 36.791 0.089 RESID 34 (N): H 11.750 11.750 8.762 2.988 RESID 35 (Q): N 106.930 106.930 117.023 -10.093 RESID 35 (Q): HA 3.760 3.760 5.278 -1.518 RESID 35 (Q): C 177.610 177.610 174.329 3.281 RESID 35 (Q): CA 58.070 58.070 53.955 4.115 RESID 35 (Q): CB 26.320 26.320 32.503 -6.183 RESID 35 (Q): H 8.830 8.830 7.866 0.964 RESID 36 (K): N 120.290 120.290 125.358 -5.068 RESID 36 (K): HA 4.900 4.900 4.247 0.653 RESID 36 (K): C 177.100 177.100 175.838 1.262 RESID 36 (K): CA 54.120 54.120 56.085 -1.965 RESID 36 (K): CB 35.840 35.840 31.498 4.342 RESID 36 (K): H 7.740 7.740 9.285 -1.545 RESID 37 (A): N 122.800 122.800 126.632 -3.832 RESID 37 (A): HA 4.160 4.160 4.188 -0.028 RESID 37 (A): C 178.910 178.910 176.584 2.326 RESID 37 (A): CA 52.150 52.150 51.750 0.400 RESID 37 (A): CB 19.200 19.200 18.672 0.528 RESID 37 (A): H 8.250 8.250 8.775 -0.525 RESID 38 (E): N 126.480 126.480 126.415 0.065 RESID 38 (E): HA 4.700 4.700 5.561 -0.861 RESID 38 (E): C 178.730 178.730 176.553 2.177 RESID 38 (E): CA 55.120 55.120 54.046 1.074 RESID 38 (E): CB 30.690 30.690 31.835 -1.145 RESID 38 (E): H 9.130 9.130 8.626 0.504 RESID 39 (C): N 126.290 126.290 118.325 7.965 RESID 39 (C): HA 5.710 5.710 4.774 0.936 RESID 39 (C): C 175.220 175.220 172.797 2.423 RESID 39 (C): CA 54.980 54.980 58.367 -3.387 RESID 39 (C): CB 47.000 47.000 31.448 15.552 RESID 39 (C): H 9.080 9.080 8.767 0.313 RESID 40 (K): N 120.670 120.670 121.767 -1.097 RESID 40 (K): HA 4.670 4.670 4.853 -0.183 RESID 40 (K): C 176.480 176.480 175.625 0.855 RESID 40 (K): CA 54.550 54.550 54.554 -0.004 RESID 40 (K): CB 36.020 36.020 35.560 0.460 RESID 40 (K): H 9.040 9.040 8.418 0.623 RESID 41 (Q): N 122.800 122.800 121.269 1.531 RESID 41 (Q): HA 4.980 4.980 4.395 0.585 RESID 41 (Q): C 177.600 177.600 174.523 3.077 RESID 41 (Q): CA 53.480 53.480 55.024 -1.544 RESID 41 (Q): CB 30.400 30.400 29.718 0.681 RESID 41 (Q): H 8.650 8.650 8.398 0.252 RESID 42 (E): N 129.770 129.770 124.574 5.196 RESID 42 (E): HA 4.070 4.070 4.515 -0.445 RESID 42 (E): C 176.940 176.940 175.498 1.442 RESID 42 (E): CA 56.610 56.610 55.566 1.044 RESID 42 (E): CB 30.520 30.520 31.050 -0.530 RESID 42 (E): H 9.010 9.010 8.484 0.526 RESID 43 (K): N 125.510 125.510 123.510 2.000 RESID 43 (K): HA 4.420 4.420 4.538 -0.118 RESID 43 (K): C 178.530 178.530 176.565 1.965 RESID 43 (K): CA 54.550 54.550 55.685 -1.135 RESID 43 (K): CB 33.910 33.910 32.912 0.998 RESID 43 (K): H 8.480 8.480 8.675 -0.195 RESID 44 (C): N 123.770 123.770 123.304 0.466 RESID 44 (C): HA 4.560 4.560 4.923 -0.363 RESID 44 (C): C 176.990 176.990 172.687 4.303 RESID 44 (C): CA 53.090 53.090 57.116 -4.026 RESID 44 (C): CB 37.900 37.900 27.489 10.411 RESID 44 (C): H 8.700 8.700 8.461 0.239 RESID 45 (A): HA 4.560 4.560 4.212 0.348 RESID 45 (A): C 177.700 177.700 175.876 1.824 RESID 45 (A): CA 50.000 50.000 51.850 -1.850 RESID 45 (A): CB 17.390 17.390 19.640 -2.250 RESID 46 (P): HA 4.310 4.310 4.459 -0.149 RESID 46 (P): C 179.070 179.070 178.091 0.979 RESID 46 (P): CA 62.570 62.570 63.988 -1.418 RESID 46 (P): CB 31.850 31.850 31.526 0.324 RESID 47 (L): N 123.190 123.190 119.929 3.261 RESID 47 (L): HA 4.250 4.250 4.219 0.031 RESID 47 (L): C 179.490 179.490 176.855 2.635 RESID 47 (L): CA 53.720 53.720 55.891 -2.171 RESID 47 (L): CB 42.350 42.350 41.668 0.682 RESID 47 (L): H 8.480 8.480 8.024 0.456 RESID 48 (A): N 124.930 124.930 118.564 6.366 RESID 48 (A): HA 4.130 4.130 4.015 0.115 RESID 48 (A): C 181.090 181.090 176.215 4.875 RESID 48 (A): CA 52.240 52.240 53.175 -0.935 RESID 48 (A): CB 19.180 19.180 18.194 0.986 RESID 48 (A): H 8.430 8.430 8.372 0.058 RESID 49 (E): N 121.250 121.250 116.833 4.417 RESID 49 (E): HA 3.950 3.950 4.392 -0.442 RESID 49 (E): C 178.590 178.590 176.583 2.007 RESID 49 (E): CA 58.150 58.150 55.803 2.347 RESID 49 (E): CB 29.340 29.340 28.870 0.470 RESID 49 (E): H 8.740 8.740 8.126 0.614 RESID 50 (D): N 115.640 115.640 118.609 -2.969 RESID 50 (D): HA 4.450 4.450 4.500 -0.050 RESID 50 (D): C 178.090 178.090 177.048 1.042 RESID 50 (D): CA 52.760 52.760 55.250 -2.490 RESID 50 (D): CB 39.400 39.400 41.180 -1.780 RESID 50 (D): H 8.170 8.170 7.924 0.246 RESID 51 (C): N 118.930 118.930 117.870 1.060 RESID 51 (C): HA 4.280 4.280 4.426 -0.146 RESID 51 (C): C 177.290 177.290 172.820 4.470 RESID 51 (C): CA 57.620 57.620 59.546 -1.926 RESID 51 (C): CB 42.000 42.000 27.743 14.257 RESID 51 (C): H 7.420 7.420 8.289 -0.869 RESID 52 (A): N 131.890 131.890 112.435 19.455 RESID 52 (A): HA 4.190 4.190 4.536 -0.346 RESID 52 (A): CA 53.460 53.460 52.107 1.353 RESID 52 (A): CB 19.180 19.180 19.008 0.172 RESID 52 (A): H 9.040 9.040 7.503 1.537 RESID 53 (L): N 120.480 120.480 117.478 3.002 RESID 53 (L): HA 4.400 4.400 4.291 0.109 RESID 53 (L): CA 54.670 54.670 55.472 -0.802 RESID 53 (L): CB 43.319 43.319 42.828 0.491 RESID 53 (L): H 7.680 7.680 8.355 -0.675 RESID 54 (V): HA 4.320 4.320 4.451 -0.131 RESID 54 (V): C 178.340 178.340 173.648 4.692 RESID 54 (V): CA 61.620 61.620 60.853 0.767 RESID 54 (V): CB 32.550 32.550 34.129 -1.579 RESID 55 (V): N 124.350 124.350 125.153 -0.803 RESID 55 (V): HA 4.290 4.290 4.432 -0.142 RESID 55 (V): C 176.710 176.710 174.782 1.928 RESID 55 (V): CA 60.660 60.660 61.955 -1.295 RESID 55 (V): CB 34.540 34.540 34.239 0.301 RESID 55 (V): H 8.880 8.880 8.311 0.569 RESID 56 (K): N 126.480 126.480 126.562 -0.082 RESID 56 (K): HA 4.410 4.410 4.648 -0.238 RESID 56 (K): C 177.890 177.890 177.392 0.498 RESID 56 (K): CA 55.280 55.280 55.382 -0.102 RESID 56 (K): CB 33.760 33.760 34.320 -0.560 RESID 56 (K): H 8.520 8.520 8.828 -0.308 RESID 57 (Q): N 126.290 126.290 119.949 6.341 RESID 57 (Q): HA 4.310 4.310 4.179 0.131 RESID 57 (Q): C 178.280 178.280 176.687 1.593 RESID 57 (Q): CA 55.020 55.020 57.887 -2.867 RESID 57 (Q): CB 29.600 29.600 28.860 0.740 RESID 57 (Q): H 8.770 8.770 8.604 0.166 RESID 58 (T): N 120.090 120.090 115.086 5.004 RESID 58 (T): HA 3.950 3.950 4.318 -0.368 RESID 58 (T): C 178.060 178.060 173.239 4.821 RESID 58 (T): CA 64.480 64.480 61.500 2.980 RESID 58 (T): H 8.570 8.570 8.085 0.485 RESID 59 (G): N 114.680 114.680 108.141 6.539 RESID 59 (G): C 175.240 175.240 174.141 1.099 RESID 59 (G): CA 45.040 45.040 44.175 0.865 RESID 59 (G): H 8.960 8.960 7.107 1.853 RESID 60 (A): N 121.450 121.450 123.911 -2.461 RESID 60 (A): HA 4.490 4.490 4.242 0.248 RESID 60 (A): C 179.430 179.430 178.570 0.860 RESID 60 (A): CA 50.680 50.680 51.773 -1.093 RESID 60 (A): CB 20.750 20.750 18.359 2.391 RESID 60 (A): H 7.780 7.780 8.385 -0.605 RESID 61 (C): N 118.160 118.160 124.843 -6.683 RESID 61 (C): HA 4.150 4.150 4.421 -0.271 RESID 61 (C): C 177.330 177.330 173.726 3.604 RESID 61 (C): CA 58.150 58.150 58.947 -0.797 RESID 61 (C): CB 41.830 41.830 28.203 13.627 RESID 61 (C): H 8.690 8.690 7.938 0.752 RESID 62 (C): N 115.360 115.360 126.032 -10.672 RESID 62 (C): HA 4.880 4.880 5.049 -0.169 RESID 62 (C): C 177.510 177.510 173.995 3.515 RESID 62 (C): CA 52.510 52.510 57.916 -5.406 RESID 62 (C): CB 39.400 39.400 30.982 8.418 RESID 62 (C): H 8.310 8.310 7.956 0.354 RESID 63 (E): N 122.610 122.610 124.461 -1.851 RESID 63 (E): HA 4.270 4.270 4.092 0.178 RESID 63 (E): C 177.380 177.380 175.075 2.305 RESID 63 (E): CA 56.410 56.410 58.661 -2.251 RESID 63 (E): CB 30.550 30.550 30.185 0.365 RESID 63 (E): H 8.910 8.910 8.465 0.445 RESID 64 (K): N 118.930 118.930 116.556 2.374 RESID 64 (K): HA 4.550 4.550 4.516 0.034 RESID 64 (K): C 176.490 176.490 174.470 2.020 RESID 64 (K): CA 54.530 54.530 55.948 -1.418 RESID 64 (K): CB 36.110 36.110 33.645 2.465 RESID 64 (K): H 8.610 8.610 8.013 0.597 RESID 65 (C): N 120.670 120.670 119.374 1.296 RESID 65 (C): HA 5.710 5.710 4.374 1.336 RESID 65 (C): C 177.430 177.430 174.142 3.288 RESID 65 (C): CA 55.940 55.940 59.138 -3.198 RESID 65 (C): CB 42.950 42.950 28.076 14.874 RESID 65 (C): H 8.870 8.870 8.724 0.146 N HA C CA CB H RESID 3 (I): -2.406 0.004 1.177 -0.605 -0.627 -0.336 RESID 4 (T): 0.510 0.114 1.716 -0.921 ----- -0.298 RESID 5 (G): 0.103 ----- 1.514 -2.196 ----- 0.061 RESID 6 (T): -1.899 -0.060 3.693 0.891 -0.096 0.464 RESID 7 (E): -3.790 -0.344 2.041 0.897 -1.174 -0.052 RESID 8 (A): -2.433 -0.631 1.628 1.421 -1.401 -0.507 RESID 9 (S): -2.060 -0.339 1.278 1.772 -2.741 -0.304 RESID 10 (C): 0.288 0.170 0.557 -5.558 16.756 -0.832 RESID 11 (E): -2.460 -0.083 3.949 0.892 0.710 0.530 RESID 12 (N): 2.426 0.058 1.198 -1.062 -2.828 0.181 RESID 13 (E): -1.379 -0.537 4.050 0.429 ----- -0.536 RESID 14 (G): 7.937 ----- 1.297 1.181 ----- 1.466 RESID 15 (E): 1.326 0.186 3.076 -0.960 1.323 -0.255 RESID 16 (V): -3.210 -0.463 2.469 3.706 0.574 -0.513 RESID 17 (L): 2.627 0.224 1.874 -2.484 2.469 -0.450 RESID 18 (H): -3.618 -0.178 2.607 3.122 -1.375 -0.238 RESID 19 (I): ----- 0.412 -1.624 -6.125 2.018 ----- RESID 20 (P): ----- -0.042 0.182 -8.001 9.213 ----- RESID 21 (N): 0.218 -0.360 -0.490 0.838 -1.370 1.077 RESID 22 (I): -0.470 0.434 1.997 -0.788 1.360 -0.030 RESID 23 (T): -8.862 0.710 2.001 -1.566 -1.051 -0.048 RESID 24 (D): 0.981 -0.557 2.843 3.144 -2.923 0.341 RESID 25 (N): ----- 0.190 1.363 -5.141 0.745 ----- RESID 26 (P): ----- 0.241 2.167 -0.490 1.581 ----- RESID 27 (C): -3.748 -0.928 2.175 -3.392 11.872 0.324 RESID 28 (I): -3.207 0.229 2.004 0.428 -2.469 -0.174 RESID 29 (S): 3.342 -0.265 2.975 -1.084 -0.442 -0.524 RESID 30 (C): -0.943 0.636 1.274 -1.495 18.009 0.158 RESID 31 (V): -8.831 0.881 0.381 -3.716 6.937 -0.292 RESID 32 (C): -3.832 -0.041 1.477 -3.832 11.893 -1.102 RESID 33 (L): 4.655 0.903 2.884 -2.098 3.787 0.098 RESID 34 (N): 23.638 0.094 4.121 -0.830 0.089 2.988 RESID 35 (Q): -10.093 -1.518 3.281 4.115 -6.183 0.964 RESID 36 (K): -5.068 0.653 1.262 -1.965 4.342 -1.545 RESID 37 (A): -3.832 -0.028 2.326 0.400 0.528 -0.525 RESID 38 (E): 0.065 -0.861 2.177 1.074 -1.145 0.504 RESID 39 (C): 7.965 0.936 2.423 -3.387 15.552 0.313 RESID 40 (K): -1.097 -0.183 0.855 -0.004 0.460 0.623 RESID 41 (Q): 1.531 0.585 3.077 -1.544 0.681 0.252 RESID 42 (E): 5.196 -0.445 1.442 1.044 -0.530 0.526 RESID 43 (K): 2.000 -0.118 1.965 -1.135 0.998 -0.195 RESID 44 (C): 0.466 -0.363 4.303 -4.026 10.411 0.239 RESID 45 (A): ----- 0.348 1.824 -1.850 -2.250 ----- RESID 46 (P): ----- -0.149 0.979 -1.418 0.324 ----- RESID 47 (L): 3.261 0.031 2.635 -2.171 0.682 0.456 RESID 48 (A): 6.366 0.115 4.875 -0.935 0.986 0.058 RESID 49 (E): 4.417 -0.442 2.007 2.347 0.470 0.614 RESID 50 (D): -2.969 -0.050 1.042 -2.490 -1.780 0.246 RESID 51 (C): 1.060 -0.146 4.470 -1.926 14.257 -0.869 RESID 52 (A): 19.455 -0.346 ----- 1.353 0.172 1.537 RESID 53 (L): 3.002 0.109 ----- -0.802 0.491 -0.675 RESID 54 (V): ----- -0.131 4.692 0.767 -1.579 ----- RESID 55 (V): -0.803 -0.142 1.928 -1.295 0.301 0.569 RESID 56 (K): -0.082 -0.238 0.498 -0.102 -0.560 -0.308 RESID 57 (Q): 6.341 0.131 1.593 -2.867 0.740 0.166 RESID 58 (T): 5.004 -0.368 4.821 2.980 ----- 0.485 RESID 59 (G): 6.539 ----- 1.099 0.865 ----- 1.853 RESID 60 (A): -2.461 0.248 0.860 -1.093 2.391 -0.605 RESID 61 (C): -6.683 -0.271 3.604 -0.797 13.627 0.752 RESID 62 (C): -10.672 -0.169 3.515 -5.406 8.418 0.354 RESID 63 (E): -1.851 0.178 2.305 -2.251 0.365 0.445 RESID 64 (K): 2.374 0.034 2.020 -1.418 2.465 0.597 RESID 65 (C): 1.296 1.336 3.288 -3.198 14.874 0.146 DATA CS_STAT_INFO N RMS: 5.812 ppm Count: 57 Average Difference: -0.460 +/- 5.845 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 67 Average Difference: 0.019 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 2.504 ppm Count: 62 Average Difference: -2.145 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 2.568 ppm Count: 64 Average Difference: 0.929 +/- 2.413 ppm DATA CS_STAT_INFO CB RMS: 6.172 ppm Count: 58 Average Difference: -2.601 +/- 5.646 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 57 Average Difference: -0.170 +/- 0.757 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 122.588 1.182 RESID 2 (L): HA 4.320 4.320 4.264 0.056 RESID 2 (L): C 178.720 178.720 177.029 1.691 RESID 2 (L): CA 54.670 54.670 53.482 1.188 RESID 2 (L): CB 42.440 42.440 42.599 -0.160 RESID 2 (L): H 8.050 8.050 6.508 1.542 RESID 3 (I): N 122.420 122.420 123.839 -1.419 RESID 3 (I): HA 4.210 4.210 4.286 -0.076 RESID 3 (I): C 178.250 178.250 176.872 1.378 RESID 3 (I): CA 60.400 60.400 60.282 0.118 RESID 3 (I): CB 38.270 38.270 39.417 -1.147 RESID 3 (I): H 8.080 8.080 8.277 -0.197 RESID 4 (T): N 117.190 117.190 115.942 1.248 RESID 4 (T): HA 4.300 4.300 4.219 0.081 RESID 4 (T): C 177.090 177.090 175.797 1.293 RESID 4 (T): CA 61.440 61.440 62.624 -1.184 RESID 4 (T): H 8.250 8.250 8.673 -0.423 RESID 5 (G): N 110.030 110.030 107.808 2.222 RESID 5 (G): C 177.090 177.090 175.588 1.502 RESID 5 (G): CA 45.220 45.220 46.866 -1.646 RESID 5 (G): H 8.430 8.430 8.348 0.082 RESID 6 (T): N 113.900 113.900 114.385 -0.485 RESID 6 (T): HA 4.160 4.160 4.162 -0.002 RESID 6 (T): C 177.130 177.130 174.264 2.866 RESID 6 (T): CA 62.660 62.660 62.670 -0.010 RESID 6 (T): CB 69.170 69.170 68.749 0.422 RESID 6 (T): H 8.430 8.430 8.042 0.388 RESID 7 (E): N 122.220 122.220 119.399 2.821 RESID 7 (E): HA 4.260 4.260 4.040 0.220 RESID 7 (E): C 177.900 177.900 175.711 2.189 RESID 7 (E): CA 56.670 56.670 56.390 0.280 RESID 7 (E): CB 29.420 29.420 28.892 0.528 RESID 7 (E): H 8.610 8.610 7.867 0.743 RESID 8 (A): N 122.990 122.990 124.275 -1.285 RESID 8 (A): HA 4.260 4.260 4.667 -0.407 RESID 8 (A): C 179.120 179.120 177.967 1.153 RESID 8 (A): CA 52.070 52.070 51.482 0.588 RESID 8 (A): CB 19.530 19.530 20.361 -0.831 RESID 8 (A): H 7.910 7.910 8.145 -0.235 RESID 9 (S): N 114.870 114.870 116.756 -1.886 RESID 9 (S): HA 4.780 4.780 4.950 -0.170 RESID 9 (S): C 175.196 175.196 174.678 0.518 RESID 9 (S): CA 57.880 57.880 57.087 0.794 RESID 9 (S): CB 64.130 64.130 65.787 -1.657 RESID 9 (S): H 7.990 7.990 8.820 -0.830 RESID 10 (C): N 118.160 118.160 118.752 -0.592 RESID 10 (C): HA 4.760 4.760 4.537 0.223 RESID 10 (C): C 175.254 175.254 174.442 0.812 RESID 10 (C): CA 54.240 54.240 59.607 -5.367 RESID 10 (C): CB 45.910 45.910 28.578 17.332 RESID 10 (C): H 7.950 7.950 8.563 -0.613 RESID 11 (E): N 117.380 117.380 119.504 -2.124 RESID 11 (E): HA 4.460 4.460 4.441 0.019 RESID 11 (E): C 178.450 178.450 174.784 3.666 RESID 11 (E): CA 56.840 56.840 55.484 1.356 RESID 11 (E): CB 32.200 32.200 31.312 0.888 RESID 11 (E): H 8.390 8.390 7.862 0.528 RESID 12 (N): N 119.320 119.320 117.042 2.278 RESID 12 (N): HA 4.870 4.870 4.702 0.168 RESID 12 (N): C 175.920 175.920 174.614 1.306 RESID 12 (N): CA 51.640 51.640 52.968 -1.328 RESID 12 (N): CB 37.660 37.660 40.275 -2.615 RESID 12 (N): H 8.430 8.430 8.387 0.043 RESID 13 (E): N 124.740 124.740 126.551 -1.811 RESID 13 (E): HA 3.570 3.570 4.107 -0.537 RESID 13 (E): C 180.140 180.140 175.989 4.151 RESID 13 (E): CA 57.800 57.800 57.417 0.383 RESID 13 (E): H 8.290 8.290 9.083 -0.793 RESID 14 (G): N 114.870 114.870 107.454 7.416 RESID 14 (G): C 175.910 175.910 174.642 1.268 RESID 14 (G): CA 44.960 44.960 45.135 -0.175 RESID 14 (G): H 9.480 9.480 8.152 1.328 RESID 15 (E): N 121.060 121.060 118.192 2.868 RESID 15 (E): HA 4.160 4.160 4.428 -0.268 RESID 15 (E): C 177.760 177.760 174.019 3.741 RESID 15 (E): CA 56.320 56.320 56.308 0.012 RESID 15 (E): CB 31.160 31.160 30.777 0.383 RESID 15 (E): H 7.610 7.610 7.897 -0.287 RESID 16 (V): N 123.960 123.960 126.868 -2.908 RESID 16 (V): HA 3.960 3.960 4.638 -0.678 RESID 16 (V): C 177.870 177.870 175.095 2.775 RESID 16 (V): CA 63.350 63.350 60.358 2.992 RESID 16 (V): CB 31.510 31.510 31.727 -0.217 RESID 16 (V): H 8.310 8.310 8.897 -0.587 RESID 17 (L): N 127.250 127.250 124.556 2.694 RESID 17 (L): HA 4.450 4.450 4.319 0.131 RESID 17 (L): C 177.600 177.600 175.590 2.010 RESID 17 (L): CA 53.030 53.030 55.418 -2.388 RESID 17 (L): CB 44.440 44.440 43.280 1.160 RESID 17 (L): H 8.000 8.000 8.691 -0.691 RESID 18 (H): N 121.450 121.450 123.848 -2.398 RESID 18 (H): HA 4.770 4.770 4.901 -0.131 RESID 18 (H): C 176.690 176.690 173.569 3.121 RESID 18 (H): CA 54.670 54.670 52.470 2.200 RESID 18 (H): CB 30.380 30.380 33.185 -2.805 RESID 18 (H): H 8.560 8.560 8.880 -0.320 RESID 19 (I): HA 4.420 4.420 4.288 0.132 RESID 19 (I): C 175.600 175.600 175.517 0.083 RESID 19 (I): CA 57.710 57.710 61.965 -4.255 RESID 19 (I): CB 40.530 40.530 38.308 2.222 RESID 20 (P): HA 4.060 4.060 4.027 0.033 RESID 20 (P): C 178.800 178.800 176.640 2.160 RESID 20 (P): CA 57.710 57.710 65.381 -7.671 RESID 20 (P): CB 40.530 40.530 30.703 9.826 RESID 21 (N): N 115.256 115.256 117.884 -2.628 RESID 21 (N): HA 4.290 4.290 4.692 -0.402 RESID 21 (N): C 176.710 176.710 177.219 -0.509 RESID 21 (N): CA 55.710 55.710 55.672 0.038 RESID 21 (N): CB 37.750 37.750 39.146 -1.396 RESID 21 (N): H 8.820 8.820 7.624 1.196 RESID 22 (I): N 118.350 118.350 118.663 -0.313 RESID 22 (I): HA 4.280 4.280 4.162 0.118 RESID 22 (I): C 179.210 179.210 177.684 1.526 RESID 22 (I): CA 62.390 62.390 62.684 -0.294 RESID 22 (I): CB 38.790 38.790 37.075 1.715 RESID 22 (I): H 8.120 8.120 7.976 0.144 RESID 23 (T): N 107.130 107.130 116.382 -9.252 RESID 23 (T): HA 4.760 4.760 4.178 0.582 RESID 23 (T): C 176.840 176.840 174.604 2.236 RESID 23 (T): CA 62.660 62.660 64.573 -1.913 RESID 23 (T): CB 67.950 67.950 68.960 -1.010 RESID 23 (T): H 8.250 8.250 8.026 0.224 RESID 24 (D): N 119.900 119.900 118.137 1.763 RESID 24 (D): HA 4.380 4.380 5.010 -0.630 RESID 24 (D): C 178.530 178.530 175.509 3.021 RESID 24 (D): CA 54.940 54.940 51.654 3.286 RESID 24 (D): CB 39.310 39.310 42.593 -3.283 RESID 24 (D): H 7.940 7.940 7.553 0.387 RESID 25 (N): HA 4.810 4.810 4.648 0.162 RESID 25 (N): C 176.490 176.490 175.126 1.364 RESID 25 (N): CA 49.900 49.900 55.053 -5.153 RESID 25 (N): CB 39.230 39.230 38.491 0.739 RESID 26 (P): HA 4.500 4.500 4.239 0.261 RESID 26 (P): C 179.560 179.560 177.353 2.207 RESID 26 (P): CA 63.530 63.530 64.202 -0.672 RESID 26 (P): CB 32.290 32.290 30.866 1.425 RESID 27 (C): N 114.680 114.680 117.554 -2.874 RESID 27 (C): HA 4.550 4.550 5.431 -0.881 RESID 27 (C): C 175.810 175.810 173.825 1.985 RESID 27 (C): CA 54.760 54.760 57.964 -3.204 RESID 27 (C): CB 42.090 42.090 29.977 12.113 RESID 27 (C): H 8.380 8.380 8.306 0.074 RESID 28 (I): N 121.450 121.450 126.275 -4.825 RESID 28 (I): HA 4.790 4.790 4.406 0.384 RESID 28 (I): C 176.240 176.240 174.064 2.176 RESID 28 (I): CA 59.710 59.710 59.695 0.015 RESID 28 (I): CB 38.360 38.360 40.541 -2.181 RESID 28 (I): H 7.990 7.990 8.263 -0.273 RESID 29 (S): N 119.510 119.510 119.692 -0.182 RESID 29 (S): HA 4.780 4.780 5.093 -0.313 RESID 29 (S): C 175.920 175.920 172.765 3.155 RESID 29 (S): CA 56.240 56.240 57.141 -0.901 RESID 29 (S): CB 65.520 65.520 65.540 -0.020 RESID 29 (S): H 8.300 8.300 8.712 -0.412 RESID 30 (C): N 121.260 121.260 122.207 -0.947 RESID 30 (C): HA 5.600 5.600 4.920 0.680 RESID 30 (C): C 174.960 174.960 173.742 1.218 RESID 30 (C): CA 55.020 55.020 56.838 -1.818 RESID 30 (C): CB 49.730 49.730 32.128 17.602 RESID 30 (C): H 9.400 9.400 9.256 0.144 RESID 31 (V): N 120.670 120.670 129.930 -9.260 RESID 31 (V): HA 4.920 4.920 4.155 0.765 RESID 31 (V): C 175.780 175.780 175.415 0.365 RESID 31 (V): CA 58.750 58.750 62.468 -3.718 RESID 31 (V): CB 35.930 35.930 28.980 6.950 RESID 31 (V): H 8.780 8.780 9.069 -0.289 RESID 32 (C): N 123.190 123.190 126.669 -3.479 RESID 32 (C): HA 4.660 4.660 4.770 -0.110 RESID 32 (C): C 175.600 175.600 174.031 1.569 RESID 32 (C): CA 55.110 55.110 58.634 -3.524 RESID 32 (C): CB 41.380 41.380 29.857 11.523 RESID 32 (C): H 8.300 8.300 9.341 -1.041 RESID 33 (L): N 133.450 133.450 126.957 6.493 RESID 33 (L): HA 4.810 4.810 3.932 0.878 RESID 33 (L): C 178.770 178.770 175.768 3.002 RESID 33 (L): CA 53.810 53.810 55.935 -2.125 RESID 33 (L): CB 44.690 44.690 40.713 3.977 RESID 33 (L): H 9.170 9.170 9.043 0.127 RESID 34 (N): N 131.310 131.310 107.754 23.556 RESID 34 (N): HA 4.190 4.190 4.203 -0.013 RESID 34 (N): C 177.740 177.740 174.253 3.487 RESID 34 (N): CA 53.890 53.890 54.332 -0.442 RESID 34 (N): CB 36.880 36.880 36.662 0.218 RESID 34 (N): H 11.750 11.750 8.789 2.961 RESID 35 (Q): N 106.930 106.930 116.421 -9.491 RESID 35 (Q): HA 3.760 3.760 5.111 -1.351 RESID 35 (Q): C 177.610 177.610 173.818 3.792 RESID 35 (Q): CA 58.070 58.070 54.174 3.896 RESID 35 (Q): CB 26.320 26.320 33.038 -6.718 RESID 35 (Q): H 8.830 8.830 8.087 0.743 RESID 36 (K): N 120.290 120.290 124.110 -3.820 RESID 36 (K): HA 4.900 4.900 4.328 0.572 RESID 36 (K): C 177.100 177.100 175.797 1.303 RESID 36 (K): CA 54.120 54.120 55.914 -1.794 RESID 36 (K): CB 35.840 35.840 31.872 3.968 RESID 36 (K): H 7.740 7.740 8.986 -1.246 RESID 37 (A): N 122.800 122.800 127.302 -4.502 RESID 37 (A): HA 4.160 4.160 4.266 -0.106 RESID 37 (A): C 178.910 178.910 176.441 2.469 RESID 37 (A): CA 52.150 52.150 51.361 0.789 RESID 37 (A): CB 19.200 19.200 18.875 0.325 RESID 37 (A): H 8.250 8.250 8.917 -0.667 RESID 38 (E): N 126.480 126.480 126.686 -0.206 RESID 38 (E): HA 4.700 4.700 5.573 -0.873 RESID 38 (E): C 178.730 178.730 176.789 1.941 RESID 38 (E): CA 55.120 55.120 53.904 1.216 RESID 38 (E): CB 30.690 30.690 31.125 -0.434 RESID 38 (E): H 9.130 9.130 8.610 0.520 RESID 39 (C): N 126.290 126.290 119.694 6.596 RESID 39 (C): HA 5.710 5.710 4.807 0.903 RESID 39 (C): C 175.220 175.220 172.985 2.235 RESID 39 (C): CA 54.980 54.980 58.191 -3.211 RESID 39 (C): CB 47.000 47.000 31.188 15.812 RESID 39 (C): H 9.080 9.080 8.904 0.176 RESID 40 (K): N 120.670 120.670 122.850 -2.180 RESID 40 (K): HA 4.670 4.670 4.859 -0.189 RESID 40 (K): C 176.480 176.480 175.663 0.817 RESID 40 (K): CA 54.550 54.550 54.603 -0.053 RESID 40 (K): CB 36.020 36.020 35.461 0.559 RESID 40 (K): H 9.040 9.040 8.388 0.652 RESID 41 (Q): N 122.800 122.800 122.280 0.520 RESID 41 (Q): HA 4.980 4.980 4.401 0.579 RESID 41 (Q): C 177.600 177.600 174.594 3.006 RESID 41 (Q): CA 53.480 53.480 54.674 -1.194 RESID 41 (Q): CB 30.400 30.400 29.871 0.529 RESID 41 (Q): H 8.650 8.650 8.375 0.275 RESID 42 (E): N 129.770 129.770 121.899 7.871 RESID 42 (E): HA 4.070 4.070 4.581 -0.511 RESID 42 (E): C 176.940 176.940 175.650 1.290 RESID 42 (E): CA 56.610 56.610 55.246 1.364 RESID 42 (E): CB 30.520 30.520 31.153 -0.633 RESID 42 (E): H 9.010 9.010 8.347 0.663 RESID 43 (K): N 125.510 125.510 123.538 1.972 RESID 43 (K): HA 4.420 4.420 4.470 -0.050 RESID 43 (K): C 178.530 178.530 176.547 1.983 RESID 43 (K): CA 54.550 54.550 56.507 -1.957 RESID 43 (K): CB 33.910 33.910 32.286 1.624 RESID 43 (K): H 8.480 8.480 8.685 -0.205 RESID 44 (C): N 123.770 123.770 123.777 -0.007 RESID 44 (C): HA 4.560 4.560 4.774 -0.213 RESID 44 (C): C 176.990 176.990 171.949 5.041 RESID 44 (C): CA 53.090 53.090 56.531 -3.441 RESID 44 (C): CB 37.900 37.900 28.004 9.896 RESID 44 (C): H 8.700 8.700 8.484 0.216 RESID 45 (A): HA 4.560 4.560 4.353 0.207 RESID 45 (A): C 177.700 177.700 175.722 1.978 RESID 45 (A): CA 50.000 50.000 52.802 -2.802 RESID 45 (A): CB 17.390 17.390 18.985 -1.595 RESID 46 (P): HA 4.310 4.310 4.802 -0.492 RESID 46 (P): C 179.070 179.070 176.093 2.977 RESID 46 (P): CA 62.570 62.570 61.618 0.952 RESID 46 (P): CB 31.850 31.850 32.875 -1.025 RESID 47 (L): N 123.190 123.190 118.288 4.902 RESID 47 (L): HA 4.250 4.250 4.589 -0.339 RESID 47 (L): C 179.490 179.490 175.722 3.768 RESID 47 (L): CA 53.720 53.720 54.370 -0.650 RESID 47 (L): CB 42.350 42.350 41.829 0.521 RESID 47 (L): H 8.480 8.480 8.184 0.296 RESID 48 (A): N 124.930 124.930 121.606 3.324 RESID 48 (A): HA 4.130 4.130 3.941 0.189 RESID 48 (A): C 181.090 181.090 176.121 4.969 RESID 48 (A): CA 52.240 52.240 53.245 -1.005 RESID 48 (A): CB 19.180 19.180 18.792 0.388 RESID 48 (A): H 8.430 8.430 8.726 -0.296 RESID 49 (E): N 121.250 121.250 115.900 5.350 RESID 49 (E): HA 3.950 3.950 4.294 -0.344 RESID 49 (E): C 178.590 178.590 174.965 3.625 RESID 49 (E): CA 58.150 58.150 56.965 1.185 RESID 49 (E): CB 29.340 29.340 30.037 -0.697 RESID 49 (E): H 8.740 8.740 8.096 0.644 RESID 50 (D): N 115.640 115.640 122.505 -6.865 RESID 50 (D): HA 4.450 4.450 4.740 -0.290 RESID 50 (D): C 178.090 178.090 176.670 1.420 RESID 50 (D): CA 52.760 52.760 53.562 -0.802 RESID 50 (D): CB 39.400 39.400 40.920 -1.520 RESID 50 (D): H 8.170 8.170 8.306 -0.136 RESID 51 (C): N 118.930 118.930 126.099 -7.169 RESID 51 (C): HA 4.280 4.280 4.583 -0.303 RESID 51 (C): C 177.290 177.290 173.607 3.683 RESID 51 (C): CA 57.620 57.620 59.836 -2.216 RESID 51 (C): CB 42.000 42.000 27.622 14.378 RESID 51 (C): H 7.420 7.420 8.790 -1.370 RESID 52 (A): N 131.890 131.890 121.623 10.267 RESID 52 (A): HA 4.190 4.190 4.481 -0.291 RESID 52 (A): CA 53.460 53.460 51.753 1.707 RESID 52 (A): CB 19.180 19.180 20.142 -0.963 RESID 52 (A): H 9.040 9.040 7.579 1.461 RESID 53 (L): N 120.480 120.480 121.925 -1.445 RESID 53 (L): HA 4.400 4.400 4.579 -0.179 RESID 53 (L): CA 54.670 54.670 53.124 1.546 RESID 53 (L): CB 43.319 43.319 42.657 0.662 RESID 53 (L): H 7.680 7.680 7.837 -0.157 RESID 54 (V): HA 4.320 4.320 3.793 0.527 RESID 54 (V): C 178.340 178.340 174.833 3.507 RESID 54 (V): CA 61.620 61.620 63.387 -1.767 RESID 54 (V): CB 32.550 32.550 31.339 1.211 RESID 55 (V): N 124.350 124.350 125.845 -1.495 RESID 55 (V): HA 4.290 4.290 4.276 0.014 RESID 55 (V): C 176.710 176.710 174.785 1.925 RESID 55 (V): CA 60.660 60.660 60.949 -0.289 RESID 55 (V): CB 34.540 34.540 34.637 -0.097 RESID 55 (V): H 8.880 8.880 8.014 0.866 RESID 56 (K): N 126.480 126.480 119.836 6.644 RESID 56 (K): HA 4.410 4.410 4.065 0.345 RESID 56 (K): C 177.890 177.890 177.271 0.619 RESID 56 (K): CA 55.280 55.280 56.949 -1.669 RESID 56 (K): CB 33.760 33.760 32.327 1.433 RESID 56 (K): H 8.520 8.520 8.653 -0.133 RESID 57 (Q): N 126.290 126.290 121.411 4.879 RESID 57 (Q): HA 4.310 4.310 4.136 0.174 RESID 57 (Q): C 178.280 178.280 176.728 1.552 RESID 57 (Q): CA 55.020 55.020 57.520 -2.501 RESID 57 (Q): CB 29.600 29.600 28.706 0.894 RESID 57 (Q): H 8.770 8.770 8.551 0.219 RESID 58 (T): N 120.090 120.090 114.163 5.927 RESID 58 (T): HA 3.950 3.950 4.414 -0.464 RESID 58 (T): C 178.060 178.060 173.934 4.126 RESID 58 (T): CA 64.480 64.480 61.302 3.178 RESID 58 (T): H 8.570 8.570 8.013 0.557 RESID 59 (G): N 114.680 114.680 107.648 7.032 RESID 59 (G): C 175.240 175.240 175.283 -0.043 RESID 59 (G): CA 45.040 45.040 44.535 0.505 RESID 59 (G): H 8.960 8.960 7.450 1.510 RESID 60 (A): N 121.450 121.450 122.200 -0.750 RESID 60 (A): HA 4.490 4.490 4.212 0.278 RESID 60 (A): C 179.430 179.430 177.363 2.067 RESID 60 (A): CA 50.680 50.680 52.539 -1.859 RESID 60 (A): CB 20.750 20.750 18.129 2.621 RESID 60 (A): H 7.780 7.780 8.564 -0.784 RESID 61 (C): N 118.160 118.160 118.784 -0.624 RESID 61 (C): HA 4.150 4.150 4.426 -0.276 RESID 61 (C): C 177.330 177.330 173.054 4.276 RESID 61 (C): CA 58.150 58.150 59.090 -0.940 RESID 61 (C): CB 41.830 41.830 28.833 12.997 RESID 61 (C): H 8.690 8.690 7.952 0.738 RESID 62 (C): N 115.360 115.360 121.879 -6.519 RESID 62 (C): HA 4.880 4.880 4.565 0.315 RESID 62 (C): C 177.510 177.510 174.170 3.340 RESID 62 (C): CA 52.510 52.510 59.586 -7.076 RESID 62 (C): CB 39.400 39.400 29.584 9.816 RESID 62 (C): H 8.310 8.310 8.538 -0.228 RESID 63 (E): N 122.610 122.610 117.257 5.353 RESID 63 (E): HA 4.270 4.270 4.190 0.080 RESID 63 (E): C 177.380 177.380 175.674 1.706 RESID 63 (E): CA 56.410 56.410 57.308 -0.898 RESID 63 (E): CB 30.550 30.550 29.776 0.774 RESID 63 (E): H 8.910 8.910 8.320 0.590 RESID 64 (K): N 118.930 118.930 121.535 -2.605 RESID 64 (K): HA 4.550 4.550 4.260 0.290 RESID 64 (K): C 176.490 176.490 176.697 -0.207 RESID 64 (K): CA 54.530 54.530 56.648 -2.118 RESID 64 (K): CB 36.110 36.110 32.575 3.535 RESID 64 (K): H 8.610 8.610 8.410 0.200 RESID 65 (C): N 120.670 120.670 122.592 -1.922 RESID 65 (C): HA 5.710 5.710 4.520 1.190 RESID 65 (C): C 177.430 177.430 174.139 3.291 RESID 65 (C): CA 55.940 55.940 58.672 -2.732 RESID 65 (C): CB 42.950 42.950 28.347 14.603 RESID 65 (C): H 8.870 8.870 8.538 0.332 N HA C CA CB H RESID 3 (I): -1.419 -0.076 1.378 0.118 -1.147 -0.197 RESID 4 (T): 1.248 0.081 1.293 -1.184 ----- -0.423 RESID 5 (G): 2.222 ----- 1.502 -1.646 ----- 0.082 RESID 6 (T): -0.485 -0.002 2.866 -0.010 0.422 0.388 RESID 7 (E): 2.821 0.220 2.189 0.280 0.528 0.743 RESID 8 (A): -1.285 -0.407 1.153 0.588 -0.831 -0.235 RESID 9 (S): -1.886 -0.170 0.518 0.794 -1.657 -0.830 RESID 10 (C): -0.592 0.223 0.812 -5.367 17.332 -0.613 RESID 11 (E): -2.124 0.019 3.666 1.356 0.888 0.528 RESID 12 (N): 2.278 0.168 1.306 -1.328 -2.615 0.043 RESID 13 (E): -1.811 -0.537 4.151 0.383 ----- -0.793 RESID 14 (G): 7.416 ----- 1.268 -0.175 ----- 1.328 RESID 15 (E): 2.868 -0.268 3.741 0.012 0.383 -0.287 RESID 16 (V): -2.908 -0.678 2.775 2.992 -0.217 -0.587 RESID 17 (L): 2.694 0.131 2.010 -2.388 1.160 -0.691 RESID 18 (H): -2.398 -0.131 3.121 2.200 -2.805 -0.320 RESID 19 (I): ----- 0.132 0.083 -4.255 2.222 ----- RESID 20 (P): ----- 0.033 2.160 -7.671 9.826 ----- RESID 21 (N): -2.628 -0.402 -0.509 0.038 -1.396 1.196 RESID 22 (I): -0.313 0.118 1.526 -0.294 1.715 0.144 RESID 23 (T): -9.252 0.582 2.236 -1.913 -1.010 0.224 RESID 24 (D): 1.763 -0.630 3.021 3.286 -3.283 0.387 RESID 25 (N): ----- 0.162 1.364 -5.153 0.739 ----- RESID 26 (P): ----- 0.261 2.207 -0.672 1.425 ----- RESID 27 (C): -2.874 -0.881 1.985 -3.204 12.113 0.074 RESID 28 (I): -4.825 0.384 2.176 0.015 -2.181 -0.273 RESID 29 (S): -0.182 -0.313 3.155 -0.901 -0.020 -0.412 RESID 30 (C): -0.947 0.680 1.218 -1.818 17.602 0.144 RESID 31 (V): -9.260 0.765 0.365 -3.718 6.950 -0.289 RESID 32 (C): -3.479 -0.110 1.569 -3.524 11.523 -1.041 RESID 33 (L): 6.493 0.878 3.002 -2.125 3.977 0.127 RESID 34 (N): 23.556 -0.013 3.487 -0.442 0.218 2.961 RESID 35 (Q): -9.491 -1.351 3.792 3.896 -6.718 0.743 RESID 36 (K): -3.820 0.572 1.303 -1.794 3.968 -1.246 RESID 37 (A): -4.502 -0.106 2.469 0.789 0.325 -0.667 RESID 38 (E): -0.206 -0.873 1.941 1.216 -0.434 0.520 RESID 39 (C): 6.596 0.903 2.235 -3.211 15.812 0.176 RESID 40 (K): -2.180 -0.189 0.817 -0.053 0.559 0.652 RESID 41 (Q): 0.520 0.579 3.006 -1.194 0.529 0.275 RESID 42 (E): 7.871 -0.511 1.290 1.364 -0.633 0.663 RESID 43 (K): 1.972 -0.050 1.983 -1.957 1.624 -0.205 RESID 44 (C): -0.007 -0.213 5.041 -3.441 9.896 0.216 RESID 45 (A): ----- 0.207 1.978 -2.802 -1.595 ----- RESID 46 (P): ----- -0.492 2.977 0.952 -1.025 ----- RESID 47 (L): 4.902 -0.339 3.768 -0.650 0.521 0.296 RESID 48 (A): 3.324 0.189 4.969 -1.005 0.388 -0.296 RESID 49 (E): 5.350 -0.344 3.625 1.185 -0.697 0.644 RESID 50 (D): -6.865 -0.290 1.420 -0.802 -1.520 -0.136 RESID 51 (C): -7.169 -0.303 3.683 -2.216 14.378 -1.370 RESID 52 (A): 10.267 -0.291 ----- 1.707 -0.963 1.461 RESID 53 (L): -1.445 -0.179 ----- 1.546 0.662 -0.157 RESID 54 (V): ----- 0.527 3.507 -1.767 1.211 ----- RESID 55 (V): -1.495 0.014 1.925 -0.289 -0.097 0.866 RESID 56 (K): 6.644 0.345 0.619 -1.669 1.433 -0.133 RESID 57 (Q): 4.879 0.174 1.552 -2.501 0.894 0.219 RESID 58 (T): 5.927 -0.464 4.126 3.178 ----- 0.557 RESID 59 (G): 7.032 ----- -0.043 0.505 ----- 1.510 RESID 60 (A): -0.750 0.278 2.067 -1.859 2.621 -0.784 RESID 61 (C): -0.624 -0.276 4.276 -0.940 12.997 0.738 RESID 62 (C): -6.519 0.315 3.340 -7.076 9.816 -0.228 RESID 63 (E): 5.353 0.080 1.706 -0.898 0.774 0.590 RESID 64 (K): -2.605 0.290 -0.207 -2.118 3.535 0.200 RESID 65 (C): -1.922 1.190 3.291 -2.732 14.603 0.332 DATA CS_STAT_INFO N RMS: 5.446 ppm Count: 57 Average Difference: -0.472 +/- 5.474 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 67 Average Difference: 0.011 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 2.542 ppm Count: 62 Average Difference: -2.209 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 2.451 ppm Count: 64 Average Difference: 0.925 +/- 2.288 ppm DATA CS_STAT_INFO CB RMS: 6.204 ppm Count: 58 Average Difference: -2.665 +/- 5.651 ppm DATA CS_STAT_INFO HN RMS: 0.768 ppm Count: 57 Average Difference: -0.147 +/- 0.761 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 122.606 1.164 RESID 2 (L): HA 4.320 4.320 4.276 0.044 RESID 2 (L): C 178.720 178.720 176.664 2.056 RESID 2 (L): CA 54.670 54.670 53.565 1.105 RESID 2 (L): CB 42.440 42.440 42.482 -0.042 RESID 2 (L): H 8.050 8.050 6.750 1.300 RESID 3 (I): N 122.420 122.420 128.850 -6.430 RESID 3 (I): HA 4.210 4.210 4.285 -0.075 RESID 3 (I): C 178.250 178.250 176.700 1.550 RESID 3 (I): CA 60.400 60.400 61.661 -1.261 RESID 3 (I): CB 38.270 38.270 38.569 -0.299 RESID 3 (I): H 8.080 8.080 8.476 -0.396 RESID 4 (T): N 117.190 117.190 121.124 -3.934 RESID 4 (T): HA 4.300 4.300 4.070 0.230 RESID 4 (T): C 177.090 177.090 175.487 1.603 RESID 4 (T): CA 61.440 61.440 62.273 -0.833 RESID 4 (T): H 8.250 8.250 8.744 -0.494 RESID 5 (G): N 110.030 110.030 109.986 0.044 RESID 5 (G): C 177.090 177.090 176.099 0.991 RESID 5 (G): CA 45.220 45.220 48.410 -3.190 RESID 5 (G): H 8.430 8.430 8.289 0.141 RESID 6 (T): N 113.900 113.900 114.052 -0.152 RESID 6 (T): HA 4.160 4.160 4.208 -0.048 RESID 6 (T): C 177.130 177.130 173.998 3.132 RESID 6 (T): CA 62.660 62.660 63.037 -0.377 RESID 6 (T): CB 69.170 69.170 69.096 0.074 RESID 6 (T): H 8.430 8.430 8.384 0.046 RESID 7 (E): N 122.220 122.220 117.161 5.059 RESID 7 (E): HA 4.260 4.260 4.221 0.039 RESID 7 (E): C 177.900 177.900 175.005 2.895 RESID 7 (E): CA 56.670 56.670 56.281 0.390 RESID 7 (E): CB 29.420 29.420 29.348 0.072 RESID 7 (E): H 8.610 8.610 7.789 0.821 RESID 8 (A): N 122.990 122.990 122.946 0.044 RESID 8 (A): HA 4.260 4.260 4.735 -0.475 RESID 8 (A): C 179.120 179.120 177.251 1.869 RESID 8 (A): CA 52.070 52.070 51.236 0.834 RESID 8 (A): CB 19.530 19.530 20.601 -1.071 RESID 8 (A): H 7.910 7.910 8.186 -0.276 RESID 9 (S): N 114.870 114.870 117.380 -2.510 RESID 9 (S): HA 4.780 4.780 4.746 0.034 RESID 9 (S): C 175.196 175.196 174.302 0.894 RESID 9 (S): CA 57.880 57.880 57.684 0.196 RESID 9 (S): CB 64.130 64.130 66.113 -1.983 RESID 9 (S): H 7.990 7.990 8.289 -0.299 RESID 10 (C): N 118.160 118.160 119.874 -1.714 RESID 10 (C): HA 4.760 4.760 4.451 0.309 RESID 10 (C): C 175.254 175.254 174.510 0.744 RESID 10 (C): CA 54.240 54.240 59.764 -5.524 RESID 10 (C): CB 45.910 45.910 28.562 17.348 RESID 10 (C): H 7.950 7.950 8.582 -0.632 RESID 11 (E): N 117.380 117.380 120.005 -2.625 RESID 11 (E): HA 4.460 4.460 4.401 0.059 RESID 11 (E): C 178.450 178.450 175.145 3.305 RESID 11 (E): CA 56.840 56.840 55.890 0.950 RESID 11 (E): CB 32.200 32.200 31.890 0.311 RESID 11 (E): H 8.390 8.390 7.675 0.715 RESID 12 (N): N 119.320 119.320 120.946 -1.626 RESID 12 (N): HA 4.870 4.870 4.783 0.087 RESID 12 (N): C 175.920 175.920 175.652 0.268 RESID 12 (N): CA 51.640 51.640 53.222 -1.582 RESID 12 (N): CB 37.660 37.660 37.768 -0.108 RESID 12 (N): H 8.430 8.430 8.647 -0.217 RESID 13 (E): N 124.740 124.740 128.276 -3.536 RESID 13 (E): HA 3.570 3.570 3.984 -0.414 RESID 13 (E): C 180.140 180.140 175.762 4.378 RESID 13 (E): CA 57.800 57.800 56.797 1.003 RESID 13 (E): H 8.290 8.290 9.106 -0.816 RESID 14 (G): N 114.870 114.870 108.707 6.163 RESID 14 (G): C 175.910 175.910 174.229 1.681 RESID 14 (G): CA 44.960 44.960 44.887 0.073 RESID 14 (G): H 9.480 9.480 8.216 1.264 RESID 15 (E): N 121.060 121.060 117.258 3.802 RESID 15 (E): HA 4.160 4.160 4.135 0.025 RESID 15 (E): C 177.760 177.760 174.201 3.559 RESID 15 (E): CA 56.320 56.320 57.014 -0.695 RESID 15 (E): CB 31.160 31.160 29.951 1.209 RESID 15 (E): H 7.610 7.610 8.099 -0.489 RESID 16 (V): N 123.960 123.960 123.006 0.954 RESID 16 (V): HA 3.960 3.960 4.503 -0.543 RESID 16 (V): C 177.870 177.870 174.120 3.750 RESID 16 (V): CA 63.350 63.350 61.039 2.311 RESID 16 (V): CB 31.510 31.510 32.239 -0.728 RESID 16 (V): H 8.310 8.310 8.351 -0.041 RESID 17 (L): N 127.250 127.250 120.781 6.469 RESID 17 (L): HA 4.450 4.450 4.166 0.284 RESID 17 (L): C 177.600 177.600 176.408 1.192 RESID 17 (L): CA 53.030 53.030 55.421 -2.391 RESID 17 (L): CB 44.440 44.440 42.649 1.791 RESID 17 (L): H 8.000 8.000 8.197 -0.197 RESID 18 (H): N 121.450 121.450 122.994 -1.544 RESID 18 (H): HA 4.770 4.770 4.861 -0.091 RESID 18 (H): C 176.690 176.690 173.280 3.410 RESID 18 (H): CA 54.670 54.670 52.315 2.356 RESID 18 (H): CB 30.380 30.380 33.038 -2.658 RESID 18 (H): H 8.560 8.560 8.921 -0.361 RESID 19 (I): HA 4.420 4.420 4.211 0.209 RESID 19 (I): C 175.600 175.600 175.915 -0.315 RESID 19 (I): CA 57.710 57.710 62.090 -4.380 RESID 19 (I): CB 40.530 40.530 38.563 1.967 RESID 20 (P): HA 4.060 4.060 4.044 0.016 RESID 20 (P): C 178.800 178.800 176.556 2.244 RESID 20 (P): CA 57.710 57.710 65.414 -7.704 RESID 20 (P): CB 40.530 40.530 30.510 10.020 RESID 21 (N): N 115.256 115.256 117.561 -2.305 RESID 21 (N): HA 4.290 4.290 4.669 -0.379 RESID 21 (N): C 176.710 176.710 177.001 -0.291 RESID 21 (N): CA 55.710 55.710 55.810 -0.100 RESID 21 (N): CB 37.750 37.750 39.178 -1.428 RESID 21 (N): H 8.820 8.820 7.903 0.917 RESID 22 (I): N 118.350 118.350 118.221 0.129 RESID 22 (I): HA 4.280 4.280 4.035 0.245 RESID 22 (I): C 179.210 179.210 177.225 1.985 RESID 22 (I): CA 62.390 62.390 63.016 -0.626 RESID 22 (I): CB 38.790 38.790 37.253 1.537 RESID 22 (I): H 8.120 8.120 8.213 -0.093 RESID 23 (T): N 107.130 107.130 115.941 -8.811 RESID 23 (T): HA 4.760 4.760 4.172 0.588 RESID 23 (T): C 176.840 176.840 174.378 2.462 RESID 23 (T): CA 62.660 62.660 63.904 -1.244 RESID 23 (T): CB 67.950 67.950 69.210 -1.260 RESID 23 (T): H 8.250 8.250 8.170 0.080 RESID 24 (D): N 119.900 119.900 118.400 1.500 RESID 24 (D): HA 4.380 4.380 4.970 -0.590 RESID 24 (D): C 178.530 178.530 175.378 3.152 RESID 24 (D): CA 54.940 54.940 51.581 3.359 RESID 24 (D): CB 39.310 39.310 42.639 -3.329 RESID 24 (D): H 7.940 7.940 7.534 0.406 RESID 25 (N): HA 4.810 4.810 4.596 0.214 RESID 25 (N): C 176.490 176.490 174.798 1.692 RESID 25 (N): CA 49.900 49.900 54.951 -5.051 RESID 25 (N): CB 39.230 39.230 38.578 0.652 RESID 26 (P): HA 4.500 4.500 4.244 0.256 RESID 26 (P): C 179.560 179.560 177.197 2.363 RESID 26 (P): CA 63.530 63.530 63.668 -0.138 RESID 26 (P): CB 32.290 32.290 31.218 1.073 RESID 27 (C): N 114.680 114.680 117.641 -2.961 RESID 27 (C): HA 4.550 4.550 5.533 -0.983 RESID 27 (C): C 175.810 175.810 174.248 1.562 RESID 27 (C): CA 54.760 54.760 58.227 -3.467 RESID 27 (C): CB 42.090 42.090 30.076 12.014 RESID 27 (C): H 8.380 8.380 8.049 0.331 RESID 28 (I): N 121.450 121.450 126.198 -4.748 RESID 28 (I): HA 4.790 4.790 4.555 0.235 RESID 28 (I): C 176.240 176.240 174.281 1.959 RESID 28 (I): CA 59.710 59.710 60.013 -0.303 RESID 28 (I): CB 38.360 38.360 40.296 -1.936 RESID 28 (I): H 7.990 7.990 8.255 -0.265 RESID 29 (S): N 119.510 119.510 119.483 0.027 RESID 29 (S): HA 4.780 4.780 4.926 -0.146 RESID 29 (S): C 175.920 175.920 172.917 3.003 RESID 29 (S): CA 56.240 56.240 57.149 -0.909 RESID 29 (S): CB 65.520 65.520 66.305 -0.784 RESID 29 (S): H 8.300 8.300 8.811 -0.511 RESID 30 (C): N 121.260 121.260 119.417 1.843 RESID 30 (C): HA 5.600 5.600 4.695 0.905 RESID 30 (C): C 174.960 174.960 173.976 0.984 RESID 30 (C): CA 55.020 55.020 57.459 -2.439 RESID 30 (C): CB 49.730 49.730 31.907 17.823 RESID 30 (C): H 9.400 9.400 8.306 1.094 RESID 31 (V): N 120.670 120.670 128.428 -7.758 RESID 31 (V): HA 4.920 4.920 4.120 0.800 RESID 31 (V): C 175.780 175.780 175.995 -0.215 RESID 31 (V): CA 58.750 58.750 63.374 -4.624 RESID 31 (V): CB 35.930 35.930 28.308 7.622 RESID 31 (V): H 8.780 8.780 9.164 -0.384 RESID 32 (C): N 123.190 123.190 122.738 0.452 RESID 32 (C): HA 4.660 4.660 4.648 0.012 RESID 32 (C): C 175.600 175.600 174.174 1.426 RESID 32 (C): CA 55.110 55.110 58.974 -3.864 RESID 32 (C): CB 41.380 41.380 29.320 12.060 RESID 32 (C): H 8.300 8.300 9.187 -0.887 RESID 33 (L): N 133.450 133.450 128.020 5.430 RESID 33 (L): HA 4.810 4.810 3.927 0.883 RESID 33 (L): C 178.770 178.770 175.718 3.052 RESID 33 (L): CA 53.810 53.810 56.127 -2.317 RESID 33 (L): CB 44.690 44.690 39.955 4.735 RESID 33 (L): H 9.170 9.170 9.047 0.123 RESID 34 (N): N 131.310 131.310 107.371 23.939 RESID 34 (N): HA 4.190 4.190 4.228 -0.038 RESID 34 (N): C 177.740 177.740 173.815 3.925 RESID 34 (N): CA 53.890 53.890 54.595 -0.705 RESID 34 (N): CB 36.880 36.880 36.748 0.132 RESID 34 (N): H 11.750 11.750 8.737 3.013 RESID 35 (Q): N 106.930 106.930 116.004 -9.074 RESID 35 (Q): HA 3.760 3.760 4.982 -1.222 RESID 35 (Q): C 177.610 177.610 173.873 3.737 RESID 35 (Q): CA 58.070 58.070 53.911 4.159 RESID 35 (Q): CB 26.320 26.320 33.206 -6.886 RESID 35 (Q): H 8.830 8.830 8.002 0.828 RESID 36 (K): N 120.290 120.290 122.216 -1.926 RESID 36 (K): HA 4.900 4.900 4.341 0.559 RESID 36 (K): C 177.100 177.100 176.459 0.641 RESID 36 (K): CA 54.120 54.120 55.698 -1.578 RESID 36 (K): CB 35.840 35.840 31.838 4.002 RESID 36 (K): H 7.740 7.740 8.768 -1.028 RESID 37 (A): N 122.800 122.800 128.637 -5.837 RESID 37 (A): HA 4.160 4.160 4.224 -0.064 RESID 37 (A): C 178.910 178.910 176.792 2.118 RESID 37 (A): CA 52.150 52.150 51.052 1.098 RESID 37 (A): CB 19.200 19.200 18.015 1.185 RESID 37 (A): H 8.250 8.250 8.705 -0.455 RESID 38 (E): N 126.480 126.480 123.488 2.992 RESID 38 (E): HA 4.700 4.700 4.899 -0.199 RESID 38 (E): C 178.730 178.730 176.964 1.766 RESID 38 (E): CA 55.120 55.120 55.617 -0.497 RESID 38 (E): CB 30.690 30.690 29.610 1.080 RESID 38 (E): H 9.130 9.130 8.996 0.134 RESID 39 (C): N 126.290 126.290 120.909 5.381 RESID 39 (C): HA 5.710 5.710 4.806 0.904 RESID 39 (C): C 175.220 175.220 172.986 2.234 RESID 39 (C): CA 54.980 54.980 58.125 -3.145 RESID 39 (C): CB 47.000 47.000 31.139 15.861 RESID 39 (C): H 9.080 9.080 8.749 0.331 RESID 40 (K): N 120.670 120.670 122.824 -2.154 RESID 40 (K): HA 4.670 4.670 4.889 -0.219 RESID 40 (K): C 176.480 176.480 175.607 0.873 RESID 40 (K): CA 54.550 54.550 54.535 0.015 RESID 40 (K): CB 36.020 36.020 35.618 0.402 RESID 40 (K): H 9.040 9.040 8.433 0.607 RESID 41 (Q): N 122.800 122.800 123.068 -0.268 RESID 41 (Q): HA 4.980 4.980 4.394 0.586 RESID 41 (Q): C 177.600 177.600 174.460 3.140 RESID 41 (Q): CA 53.480 53.480 55.030 -1.550 RESID 41 (Q): CB 30.400 30.400 29.809 0.591 RESID 41 (Q): H 8.650 8.650 8.345 0.305 RESID 42 (E): N 129.770 129.770 124.498 5.272 RESID 42 (E): HA 4.070 4.070 4.521 -0.451 RESID 42 (E): C 176.940 176.940 175.143 1.797 RESID 42 (E): CA 56.610 56.610 55.789 0.821 RESID 42 (E): CB 30.520 30.520 30.778 -0.258 RESID 42 (E): H 9.010 9.010 8.503 0.507 RESID 43 (K): N 125.510 125.510 123.395 2.115 RESID 43 (K): HA 4.420 4.420 4.587 -0.167 RESID 43 (K): C 178.530 178.530 175.921 2.609 RESID 43 (K): CA 54.550 54.550 55.617 -1.067 RESID 43 (K): CB 33.910 33.910 34.415 -0.505 RESID 43 (K): H 8.480 8.480 8.571 -0.091 RESID 44 (C): N 123.770 123.770 121.461 2.309 RESID 44 (C): HA 4.560 4.560 4.791 -0.231 RESID 44 (C): C 176.990 176.990 172.469 4.521 RESID 44 (C): CA 53.090 53.090 57.893 -4.803 RESID 44 (C): CB 37.900 37.900 27.532 10.368 RESID 44 (C): H 8.700 8.700 8.464 0.236 RESID 45 (A): HA 4.560 4.560 4.463 0.097 RESID 45 (A): C 177.700 177.700 176.736 0.964 RESID 45 (A): CA 50.000 50.000 51.450 -1.450 RESID 45 (A): CB 17.390 17.390 19.838 -2.448 RESID 46 (P): HA 4.310 4.310 4.590 -0.280 RESID 46 (P): C 179.070 179.070 176.410 2.660 RESID 46 (P): CA 62.570 62.570 62.954 -0.384 RESID 46 (P): CB 31.850 31.850 31.912 -0.062 RESID 47 (L): N 123.190 123.190 118.693 4.497 RESID 47 (L): HA 4.250 4.250 4.426 -0.176 RESID 47 (L): C 179.490 179.490 175.383 4.107 RESID 47 (L): CA 53.720 53.720 54.856 -1.136 RESID 47 (L): CB 42.350 42.350 42.599 -0.249 RESID 47 (L): H 8.480 8.480 8.097 0.383 RESID 48 (A): N 124.930 124.930 120.802 4.128 RESID 48 (A): HA 4.130 4.130 4.086 0.044 RESID 48 (A): C 181.090 181.090 175.781 5.309 RESID 48 (A): CA 52.240 52.240 52.354 -0.114 RESID 48 (A): CB 19.180 19.180 18.784 0.396 RESID 48 (A): H 8.430 8.430 8.463 -0.033 RESID 49 (E): N 121.250 121.250 118.220 3.030 RESID 49 (E): HA 3.950 3.950 4.406 -0.456 RESID 49 (E): C 178.590 178.590 174.805 3.785 RESID 49 (E): CA 58.150 58.150 56.527 1.623 RESID 49 (E): CB 29.340 29.340 29.212 0.128 RESID 49 (E): H 8.740 8.740 8.230 0.510 RESID 50 (D): N 115.640 115.640 116.901 -1.261 RESID 50 (D): HA 4.450 4.450 4.915 -0.465 RESID 50 (D): C 178.090 178.090 175.417 2.673 RESID 50 (D): CA 52.760 52.760 52.186 0.574 RESID 50 (D): CB 39.400 39.400 42.992 -3.592 RESID 50 (D): H 8.170 8.170 7.923 0.247 RESID 51 (C): N 118.930 118.930 115.514 3.416 RESID 51 (C): HA 4.280 4.280 4.364 -0.084 RESID 51 (C): C 177.290 177.290 172.087 5.203 RESID 51 (C): CA 57.620 57.620 59.479 -1.859 RESID 51 (C): CB 42.000 42.000 27.325 14.675 RESID 51 (C): H 7.420 7.420 8.503 -1.083 RESID 52 (A): N 131.890 131.890 113.631 18.259 RESID 52 (A): HA 4.190 4.190 4.507 -0.317 RESID 52 (A): CA 53.460 53.460 52.300 1.160 RESID 52 (A): CB 19.180 19.180 19.367 -0.188 RESID 52 (A): H 9.040 9.040 7.433 1.607 RESID 53 (L): N 120.480 120.480 118.561 1.919 RESID 53 (L): HA 4.400 4.400 4.355 0.045 RESID 53 (L): CA 54.670 54.670 56.517 -1.847 RESID 53 (L): CB 43.319 43.319 43.078 0.241 RESID 53 (L): H 7.680 7.680 8.256 -0.576 RESID 54 (V): HA 4.320 4.320 4.273 0.047 RESID 54 (V): C 178.340 178.340 175.119 3.221 RESID 54 (V): CA 61.620 61.620 61.992 -0.372 RESID 54 (V): CB 32.550 32.550 32.129 0.421 RESID 55 (V): N 124.350 124.350 121.723 2.627 RESID 55 (V): HA 4.290 4.290 3.986 0.304 RESID 55 (V): C 176.710 176.710 175.475 1.235 RESID 55 (V): CA 60.660 60.660 62.717 -2.057 RESID 55 (V): CB 34.540 34.540 32.262 2.278 RESID 55 (V): H 8.880 8.880 7.624 1.256 RESID 56 (K): N 126.480 126.480 127.300 -0.820 RESID 56 (K): HA 4.410 4.410 4.519 -0.109 RESID 56 (K): C 177.890 177.890 176.018 1.872 RESID 56 (K): CA 55.280 55.280 55.303 -0.023 RESID 56 (K): CB 33.760 33.760 34.243 -0.483 RESID 56 (K): H 8.520 8.520 8.734 -0.214 RESID 57 (Q): N 126.290 126.290 128.408 -2.118 RESID 57 (Q): HA 4.310 4.310 4.192 0.118 RESID 57 (Q): C 178.280 178.280 176.793 1.487 RESID 57 (Q): CA 55.020 55.020 58.073 -3.053 RESID 57 (Q): CB 29.600 29.600 28.758 0.842 RESID 57 (Q): H 8.770 8.770 8.724 0.046 RESID 58 (T): N 120.090 120.090 119.151 0.939 RESID 58 (T): HA 3.950 3.950 3.981 -0.031 RESID 58 (T): C 178.060 178.060 173.282 4.778 RESID 58 (T): CA 64.480 64.480 61.933 2.547 RESID 58 (T): H 8.570 8.570 8.651 -0.081 RESID 59 (G): N 114.680 114.680 107.661 7.019 RESID 59 (G): C 175.240 175.240 174.019 1.221 RESID 59 (G): CA 45.040 45.040 43.624 1.416 RESID 59 (G): H 8.960 8.960 7.719 1.241 RESID 60 (A): N 121.450 121.450 125.083 -3.633 RESID 60 (A): HA 4.490 4.490 4.259 0.231 RESID 60 (A): C 179.430 179.430 177.805 1.625 RESID 60 (A): CA 50.680 50.680 52.316 -1.636 RESID 60 (A): CB 20.750 20.750 17.927 2.823 RESID 60 (A): H 7.780 7.780 8.594 -0.814 RESID 61 (C): N 118.160 118.160 119.762 -1.602 RESID 61 (C): HA 4.150 4.150 4.610 -0.460 RESID 61 (C): C 177.330 177.330 173.382 3.948 RESID 61 (C): CA 58.150 58.150 58.618 -0.468 RESID 61 (C): CB 41.830 41.830 28.009 13.822 RESID 61 (C): H 8.690 8.690 7.988 0.702 RESID 62 (C): N 115.360 115.360 122.065 -6.705 RESID 62 (C): HA 4.880 4.880 4.529 0.351 RESID 62 (C): C 177.510 177.510 173.496 4.014 RESID 62 (C): CA 52.510 52.510 58.663 -6.153 RESID 62 (C): CB 39.400 39.400 29.674 9.726 RESID 62 (C): H 8.310 8.310 8.235 0.075 RESID 63 (E): N 122.610 122.610 122.911 -0.301 RESID 63 (E): HA 4.270 4.270 4.295 -0.025 RESID 63 (E): C 177.380 177.380 174.806 2.574 RESID 63 (E): CA 56.410 56.410 57.239 -0.829 RESID 63 (E): CB 30.550 30.550 30.389 0.161 RESID 63 (E): H 8.910 8.910 8.394 0.516 RESID 64 (K): N 118.930 118.930 117.723 1.207 RESID 64 (K): HA 4.550 4.550 4.559 -0.009 RESID 64 (K): C 176.490 176.490 174.590 1.900 RESID 64 (K): CA 54.530 54.530 56.820 -2.290 RESID 64 (K): CB 36.110 36.110 33.949 2.161 RESID 64 (K): H 8.610 8.610 8.344 0.266 RESID 65 (C): N 120.670 120.670 121.835 -1.165 RESID 65 (C): HA 5.710 5.710 4.426 1.284 RESID 65 (C): C 177.430 177.430 174.174 3.256 RESID 65 (C): CA 55.940 55.940 59.103 -3.163 RESID 65 (C): CB 42.950 42.950 27.951 14.999 RESID 65 (C): H 8.870 8.870 8.710 0.160 N HA C CA CB H RESID 3 (I): -6.430 -0.075 1.550 -1.261 -0.299 -0.396 RESID 4 (T): -3.934 0.230 1.603 -0.833 ----- -0.494 RESID 5 (G): 0.044 ----- 0.991 -3.190 ----- 0.141 RESID 6 (T): -0.152 -0.048 3.132 -0.377 0.074 0.046 RESID 7 (E): 5.059 0.039 2.895 0.390 0.072 0.821 RESID 8 (A): 0.044 -0.475 1.869 0.834 -1.071 -0.276 RESID 9 (S): -2.510 0.034 0.894 0.196 -1.983 -0.299 RESID 10 (C): -1.714 0.309 0.744 -5.524 17.348 -0.632 RESID 11 (E): -2.625 0.059 3.305 0.950 0.311 0.715 RESID 12 (N): -1.626 0.087 0.268 -1.582 -0.108 -0.217 RESID 13 (E): -3.536 -0.414 4.378 1.003 ----- -0.816 RESID 14 (G): 6.163 ----- 1.681 0.073 ----- 1.264 RESID 15 (E): 3.802 0.025 3.559 -0.695 1.209 -0.489 RESID 16 (V): 0.954 -0.543 3.750 2.311 -0.728 -0.041 RESID 17 (L): 6.469 0.284 1.192 -2.391 1.791 -0.197 RESID 18 (H): -1.544 -0.091 3.410 2.356 -2.658 -0.361 RESID 19 (I): ----- 0.209 -0.315 -4.380 1.967 ----- RESID 20 (P): ----- 0.016 2.244 -7.704 10.020 ----- RESID 21 (N): -2.305 -0.379 -0.291 -0.100 -1.428 0.917 RESID 22 (I): 0.129 0.245 1.985 -0.626 1.537 -0.093 RESID 23 (T): -8.811 0.588 2.462 -1.244 -1.260 0.080 RESID 24 (D): 1.500 -0.590 3.152 3.359 -3.329 0.406 RESID 25 (N): ----- 0.214 1.692 -5.051 0.652 ----- RESID 26 (P): ----- 0.256 2.363 -0.138 1.073 ----- RESID 27 (C): -2.961 -0.983 1.562 -3.467 12.014 0.331 RESID 28 (I): -4.748 0.235 1.959 -0.303 -1.936 -0.265 RESID 29 (S): 0.027 -0.146 3.003 -0.909 -0.784 -0.511 RESID 30 (C): 1.843 0.905 0.984 -2.439 17.823 1.094 RESID 31 (V): -7.758 0.800 -0.215 -4.624 7.622 -0.384 RESID 32 (C): 0.452 0.012 1.426 -3.864 12.060 -0.887 RESID 33 (L): 5.430 0.883 3.052 -2.317 4.735 0.123 RESID 34 (N): 23.939 -0.038 3.925 -0.705 0.132 3.013 RESID 35 (Q): -9.074 -1.222 3.737 4.159 -6.886 0.828 RESID 36 (K): -1.926 0.559 0.641 -1.578 4.002 -1.028 RESID 37 (A): -5.837 -0.064 2.118 1.098 1.185 -0.455 RESID 38 (E): 2.992 -0.199 1.766 -0.497 1.080 0.134 RESID 39 (C): 5.381 0.904 2.234 -3.145 15.861 0.331 RESID 40 (K): -2.154 -0.219 0.873 0.015 0.402 0.607 RESID 41 (Q): -0.268 0.586 3.140 -1.550 0.591 0.305 RESID 42 (E): 5.272 -0.451 1.797 0.821 -0.258 0.507 RESID 43 (K): 2.115 -0.167 2.609 -1.067 -0.505 -0.091 RESID 44 (C): 2.309 -0.231 4.521 -4.803 10.368 0.236 RESID 45 (A): ----- 0.097 0.964 -1.450 -2.448 ----- RESID 46 (P): ----- -0.280 2.660 -0.384 -0.062 ----- RESID 47 (L): 4.497 -0.176 4.107 -1.136 -0.249 0.383 RESID 48 (A): 4.128 0.044 5.309 -0.114 0.396 -0.033 RESID 49 (E): 3.030 -0.456 3.785 1.623 0.128 0.510 RESID 50 (D): -1.261 -0.465 2.673 0.574 -3.592 0.247 RESID 51 (C): 3.416 -0.084 5.203 -1.859 14.675 -1.083 RESID 52 (A): 18.259 -0.317 ----- 1.160 -0.188 1.607 RESID 53 (L): 1.919 0.045 ----- -1.847 0.241 -0.576 RESID 54 (V): ----- 0.047 3.221 -0.372 0.421 ----- RESID 55 (V): 2.627 0.304 1.235 -2.057 2.278 1.256 RESID 56 (K): -0.820 -0.109 1.872 -0.023 -0.483 -0.214 RESID 57 (Q): -2.118 0.118 1.487 -3.053 0.842 0.046 RESID 58 (T): 0.939 -0.031 4.778 2.547 ----- -0.081 RESID 59 (G): 7.019 ----- 1.221 1.416 ----- 1.241 RESID 60 (A): -3.633 0.231 1.625 -1.636 2.823 -0.814 RESID 61 (C): -1.602 -0.460 3.948 -0.468 13.822 0.702 RESID 62 (C): -6.705 0.351 4.014 -6.153 9.726 0.075 RESID 63 (E): -0.301 -0.025 2.574 -0.829 0.161 0.516 RESID 64 (K): 1.207 -0.009 1.900 -2.290 2.161 0.266 RESID 65 (C): -1.165 1.284 3.256 -3.163 14.999 0.160 DATA CS_STAT_INFO N RMS: 5.491 ppm Count: 57 Average Difference: -0.607 +/- 5.506 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 67 Average Difference: -0.009 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 2.692 ppm Count: 62 Average Difference: -2.347 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 2.491 ppm Count: 64 Average Difference: 1.050 +/- 2.277 ppm DATA CS_STAT_INFO CB RMS: 6.330 ppm Count: 58 Average Difference: -2.695 +/- 5.777 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 57 Average Difference: -0.166 +/- 0.730 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 122.127 1.643 RESID 2 (L): HA 4.320 4.320 4.224 0.096 RESID 2 (L): C 178.720 178.720 176.771 1.949 RESID 2 (L): CA 54.670 54.670 53.483 1.187 RESID 2 (L): CB 42.440 42.440 42.626 -0.186 RESID 2 (L): H 8.050 8.050 6.638 1.412 RESID 3 (I): N 122.420 122.420 123.642 -1.222 RESID 3 (I): HA 4.210 4.210 4.299 -0.089 RESID 3 (I): C 178.250 178.250 176.655 1.595 RESID 3 (I): CA 60.400 60.400 60.721 -0.321 RESID 3 (I): CB 38.270 38.270 39.544 -1.274 RESID 3 (I): H 8.080 8.080 8.113 -0.033 RESID 4 (T): N 117.190 117.190 116.920 0.270 RESID 4 (T): HA 4.300 4.300 4.034 0.266 RESID 4 (T): C 177.090 177.090 173.676 3.414 RESID 4 (T): CA 61.440 61.440 61.693 -0.253 RESID 4 (T): H 8.250 8.250 8.203 0.047 RESID 5 (G): N 110.030 110.030 106.435 3.595 RESID 5 (G): C 177.090 177.090 174.082 3.008 RESID 5 (G): CA 45.220 45.220 45.622 -0.402 RESID 5 (G): H 8.430 8.430 8.317 0.113 RESID 6 (T): N 113.900 113.900 114.492 -0.592 RESID 6 (T): HA 4.160 4.160 4.253 -0.093 RESID 6 (T): C 177.130 177.130 175.867 1.263 RESID 6 (T): CA 62.660 62.660 62.217 0.443 RESID 6 (T): CB 69.170 69.170 69.302 -0.132 RESID 6 (T): H 8.430 8.430 8.101 0.329 RESID 7 (E): N 122.220 122.220 121.344 0.876 RESID 7 (E): HA 4.260 4.260 4.226 0.034 RESID 7 (E): C 177.900 177.900 175.650 2.250 RESID 7 (E): CA 56.670 56.670 56.843 -0.173 RESID 7 (E): CB 29.420 29.420 29.449 -0.029 RESID 7 (E): H 8.610 8.610 8.718 -0.108 RESID 8 (A): N 122.990 122.990 120.849 2.141 RESID 8 (A): HA 4.260 4.260 4.158 0.102 RESID 8 (A): C 179.120 179.120 177.730 1.390 RESID 8 (A): CA 52.070 52.070 52.838 -0.768 RESID 8 (A): CB 19.530 19.530 19.482 0.048 RESID 8 (A): H 7.910 7.910 7.507 0.403 RESID 9 (S): N 114.870 114.870 117.103 -2.233 RESID 9 (S): HA 4.780 4.780 4.818 -0.038 RESID 9 (S): C 175.196 175.196 174.996 0.200 RESID 9 (S): CA 57.880 57.880 56.589 1.291 RESID 9 (S): CB 64.130 64.130 65.518 -1.388 RESID 9 (S): H 7.990 7.990 8.582 -0.592 RESID 10 (C): N 118.160 118.160 118.957 -0.797 RESID 10 (C): HA 4.760 4.760 4.516 0.244 RESID 10 (C): C 175.254 175.254 174.666 0.588 RESID 10 (C): CA 54.240 54.240 59.740 -5.500 RESID 10 (C): CB 45.910 45.910 28.321 17.589 RESID 10 (C): H 7.950 7.950 8.570 -0.620 RESID 11 (E): N 117.380 117.380 119.428 -2.048 RESID 11 (E): HA 4.460 4.460 4.437 0.023 RESID 11 (E): C 178.450 178.450 174.433 4.017 RESID 11 (E): CA 56.840 56.840 55.210 1.630 RESID 11 (E): CB 32.200 32.200 31.665 0.535 RESID 11 (E): H 8.390 8.390 7.702 0.688 RESID 12 (N): N 119.320 119.320 116.246 3.074 RESID 12 (N): HA 4.870 4.870 4.711 0.159 RESID 12 (N): C 175.920 175.920 174.399 1.521 RESID 12 (N): CA 51.640 51.640 52.879 -1.239 RESID 12 (N): CB 37.660 37.660 41.057 -3.397 RESID 12 (N): H 8.430 8.430 8.427 0.003 RESID 13 (E): N 124.740 124.740 125.781 -1.041 RESID 13 (E): HA 3.570 3.570 4.033 -0.463 RESID 13 (E): C 180.140 180.140 176.044 4.096 RESID 13 (E): CA 57.800 57.800 57.703 0.097 RESID 13 (E): H 8.290 8.290 9.197 -0.907 RESID 14 (G): N 114.870 114.870 108.096 6.774 RESID 14 (G): C 175.910 175.910 174.463 1.447 RESID 14 (G): CA 44.960 44.960 45.195 -0.235 RESID 14 (G): H 9.480 9.480 8.329 1.151 RESID 15 (E): N 121.060 121.060 116.649 4.411 RESID 15 (E): HA 4.160 4.160 4.476 -0.316 RESID 15 (E): C 177.760 177.760 174.575 3.185 RESID 15 (E): CA 56.320 56.320 56.244 0.076 RESID 15 (E): CB 31.160 31.160 31.398 -0.238 RESID 15 (E): H 7.610 7.610 7.893 -0.283 RESID 16 (V): N 123.960 123.960 127.842 -3.882 RESID 16 (V): HA 3.960 3.960 4.618 -0.658 RESID 16 (V): C 177.870 177.870 174.982 2.888 RESID 16 (V): CA 63.350 63.350 60.280 3.070 RESID 16 (V): CB 31.510 31.510 31.231 0.279 RESID 16 (V): H 8.310 8.310 8.995 -0.684 RESID 17 (L): N 127.250 127.250 125.907 1.343 RESID 17 (L): HA 4.450 4.450 4.286 0.164 RESID 17 (L): C 177.600 177.600 176.015 1.585 RESID 17 (L): CA 53.030 53.030 55.186 -2.156 RESID 17 (L): CB 44.440 44.440 43.193 1.247 RESID 17 (L): H 8.000 8.000 8.568 -0.568 RESID 18 (H): N 121.450 121.450 126.087 -4.637 RESID 18 (H): HA 4.770 4.770 4.692 0.078 RESID 18 (H): C 176.690 176.690 173.103 3.587 RESID 18 (H): CA 54.670 54.670 52.293 2.377 RESID 18 (H): CB 30.380 30.380 33.368 -2.988 RESID 18 (H): H 8.560 8.560 8.517 0.043 RESID 19 (I): HA 4.420 4.420 4.071 0.349 RESID 19 (I): C 175.600 175.600 175.723 -0.123 RESID 19 (I): CA 57.710 57.710 61.608 -3.898 RESID 19 (I): CB 40.530 40.530 38.462 2.068 RESID 20 (P): HA 4.060 4.060 3.979 0.081 RESID 20 (P): C 178.800 178.800 176.504 2.296 RESID 20 (P): CA 57.710 57.710 65.174 -7.464 RESID 20 (P): CB 40.530 40.530 30.556 9.974 RESID 21 (N): N 115.256 115.256 116.704 -1.448 RESID 21 (N): HA 4.290 4.290 4.595 -0.305 RESID 21 (N): C 176.710 176.710 177.123 -0.413 RESID 21 (N): CA 55.710 55.710 54.454 1.256 RESID 21 (N): CB 37.750 37.750 38.703 -0.953 RESID 21 (N): H 8.820 8.820 7.396 1.424 RESID 22 (I): N 118.350 118.350 116.656 1.694 RESID 22 (I): HA 4.280 4.280 4.000 0.280 RESID 22 (I): C 179.210 179.210 177.288 1.922 RESID 22 (I): CA 62.390 62.390 62.784 -0.394 RESID 22 (I): CB 38.790 38.790 37.653 1.137 RESID 22 (I): H 8.120 8.120 7.926 0.194 RESID 23 (T): N 107.130 107.130 115.756 -8.626 RESID 23 (T): HA 4.760 4.760 4.170 0.590 RESID 23 (T): C 176.840 176.840 174.535 2.305 RESID 23 (T): CA 62.660 62.660 64.100 -1.440 RESID 23 (T): CB 67.950 67.950 68.931 -0.981 RESID 23 (T): H 8.250 8.250 7.786 0.464 RESID 24 (D): N 119.900 119.900 118.438 1.462 RESID 24 (D): HA 4.380 4.380 4.982 -0.602 RESID 24 (D): C 178.530 178.530 175.588 2.942 RESID 24 (D): CA 54.940 54.940 51.845 3.095 RESID 24 (D): CB 39.310 39.310 42.779 -3.469 RESID 24 (D): H 7.940 7.940 7.503 0.437 RESID 25 (N): HA 4.810 4.810 4.635 0.175 RESID 25 (N): C 176.490 176.490 175.353 1.137 RESID 25 (N): CA 49.900 49.900 55.089 -5.189 RESID 25 (N): CB 39.230 39.230 38.570 0.660 RESID 26 (P): HA 4.500 4.500 4.310 0.190 RESID 26 (P): C 179.560 179.560 177.429 2.131 RESID 26 (P): CA 63.530 63.530 64.183 -0.653 RESID 26 (P): CB 32.290 32.290 30.995 1.294 RESID 27 (C): N 114.680 114.680 118.227 -3.547 RESID 27 (C): HA 4.550 4.550 5.580 -1.030 RESID 27 (C): C 175.810 175.810 174.332 1.478 RESID 27 (C): CA 54.760 54.760 57.891 -3.131 RESID 27 (C): CB 42.090 42.090 30.002 12.088 RESID 27 (C): H 8.380 8.380 7.972 0.408 RESID 28 (I): N 121.450 121.450 124.635 -3.185 RESID 28 (I): HA 4.790 4.790 4.606 0.184 RESID 28 (I): C 176.240 176.240 174.159 2.081 RESID 28 (I): CA 59.710 59.710 60.063 -0.353 RESID 28 (I): CB 38.360 38.360 40.468 -2.108 RESID 28 (I): H 7.990 7.990 8.220 -0.230 RESID 29 (S): N 119.510 119.510 115.542 3.968 RESID 29 (S): HA 4.780 4.780 5.089 -0.309 RESID 29 (S): C 175.920 175.920 172.984 2.936 RESID 29 (S): CA 56.240 56.240 57.400 -1.160 RESID 29 (S): CB 65.520 65.520 66.093 -0.573 RESID 29 (S): H 8.300 8.300 8.817 -0.517 RESID 30 (C): N 121.260 121.260 121.351 -0.091 RESID 30 (C): HA 5.600 5.600 5.031 0.569 RESID 30 (C): C 174.960 174.960 173.696 1.264 RESID 30 (C): CA 55.020 55.020 56.575 -1.555 RESID 30 (C): CB 49.730 49.730 31.743 17.987 RESID 30 (C): H 9.400 9.400 9.264 0.136 RESID 31 (V): N 120.670 120.670 129.255 -8.585 RESID 31 (V): HA 4.920 4.920 4.071 0.849 RESID 31 (V): C 175.780 175.780 175.483 0.297 RESID 31 (V): CA 58.750 58.750 62.624 -3.874 RESID 31 (V): CB 35.930 35.930 28.966 6.964 RESID 31 (V): H 8.780 8.780 9.029 -0.249 RESID 32 (C): N 123.190 123.190 126.017 -2.827 RESID 32 (C): HA 4.660 4.660 4.746 -0.086 RESID 32 (C): C 175.600 175.600 174.068 1.532 RESID 32 (C): CA 55.110 55.110 59.197 -4.087 RESID 32 (C): CB 41.380 41.380 30.009 11.371 RESID 32 (C): H 8.300 8.300 9.403 -1.103 RESID 33 (L): N 133.450 133.450 127.903 5.547 RESID 33 (L): HA 4.810 4.810 3.930 0.880 RESID 33 (L): C 178.770 178.770 175.735 3.035 RESID 33 (L): CA 53.810 53.810 56.163 -2.353 RESID 33 (L): CB 44.690 44.690 40.028 4.662 RESID 33 (L): H 9.170 9.170 9.038 0.132 RESID 34 (N): N 131.310 131.310 107.564 23.746 RESID 34 (N): HA 4.190 4.190 4.117 0.073 RESID 34 (N): C 177.740 177.740 173.937 3.803 RESID 34 (N): CA 53.890 53.890 54.590 -0.700 RESID 34 (N): CB 36.880 36.880 36.977 -0.097 RESID 34 (N): H 11.750 11.750 8.772 2.978 RESID 35 (Q): N 106.930 106.930 117.321 -10.391 RESID 35 (Q): HA 3.760 3.760 4.606 -0.846 RESID 35 (Q): C 177.610 177.610 173.896 3.714 RESID 35 (Q): CA 58.070 58.070 54.198 3.872 RESID 35 (Q): CB 26.320 26.320 32.308 -5.988 RESID 35 (Q): H 8.830 8.830 8.139 0.691 RESID 36 (K): N 120.290 120.290 124.350 -4.060 RESID 36 (K): HA 4.900 4.900 4.247 0.653 RESID 36 (K): C 177.100 177.100 175.698 1.402 RESID 36 (K): CA 54.120 54.120 56.511 -2.391 RESID 36 (K): CB 35.840 35.840 31.515 4.325 RESID 36 (K): H 7.740 7.740 8.716 -0.976 RESID 37 (A): N 122.800 122.800 126.952 -4.152 RESID 37 (A): HA 4.160 4.160 4.250 -0.090 RESID 37 (A): C 178.910 178.910 176.538 2.372 RESID 37 (A): CA 52.150 52.150 51.551 0.599 RESID 37 (A): CB 19.200 19.200 18.862 0.338 RESID 37 (A): H 8.250 8.250 8.869 -0.619 RESID 38 (E): N 126.480 126.480 126.326 0.154 RESID 38 (E): HA 4.700 4.700 5.478 -0.778 RESID 38 (E): C 178.730 178.730 176.541 2.189 RESID 38 (E): CA 55.120 55.120 54.038 1.082 RESID 38 (E): CB 30.690 30.690 31.617 -0.927 RESID 38 (E): H 9.130 9.130 8.640 0.490 RESID 39 (C): N 126.290 126.290 118.692 7.598 RESID 39 (C): HA 5.710 5.710 4.772 0.938 RESID 39 (C): C 175.220 175.220 172.844 2.376 RESID 39 (C): CA 54.980 54.980 58.372 -3.392 RESID 39 (C): CB 47.000 47.000 31.598 15.402 RESID 39 (C): H 9.080 9.080 8.687 0.393 RESID 40 (K): N 120.670 120.670 121.986 -1.316 RESID 40 (K): HA 4.670 4.670 4.804 -0.134 RESID 40 (K): C 176.480 176.480 175.518 0.962 RESID 40 (K): CA 54.550 54.550 54.583 -0.033 RESID 40 (K): CB 36.020 36.020 35.453 0.567 RESID 40 (K): H 9.040 9.040 8.445 0.595 RESID 41 (Q): N 122.800 122.800 122.608 0.192 RESID 41 (Q): HA 4.980 4.980 4.410 0.570 RESID 41 (Q): C 177.600 177.600 174.295 3.305 RESID 41 (Q): CA 53.480 53.480 54.761 -1.281 RESID 41 (Q): CB 30.400 30.400 30.062 0.338 RESID 41 (Q): H 8.650 8.650 8.311 0.339 RESID 42 (E): N 129.770 129.770 124.872 4.898 RESID 42 (E): HA 4.070 4.070 4.536 -0.466 RESID 42 (E): C 176.940 176.940 175.452 1.488 RESID 42 (E): CA 56.610 56.610 55.476 1.134 RESID 42 (E): CB 30.520 30.520 31.408 -0.888 RESID 42 (E): H 9.010 9.010 8.387 0.623 RESID 43 (K): N 125.510 125.510 125.042 0.468 RESID 43 (K): HA 4.420 4.420 4.286 0.134 RESID 43 (K): C 178.530 178.530 176.375 2.155 RESID 43 (K): CA 54.550 54.550 57.075 -2.525 RESID 43 (K): CB 33.910 33.910 31.456 2.454 RESID 43 (K): H 8.480 8.480 8.725 -0.245 RESID 44 (C): N 123.770 123.770 122.313 1.457 RESID 44 (C): HA 4.560 4.560 4.666 -0.106 RESID 44 (C): C 176.990 176.990 171.588 5.402 RESID 44 (C): CA 53.090 53.090 58.264 -5.174 RESID 44 (C): CB 37.900 37.900 27.499 10.401 RESID 44 (C): H 8.700 8.700 8.311 0.389 RESID 45 (A): HA 4.560 4.560 4.258 0.302 RESID 45 (A): C 177.700 177.700 176.386 1.314 RESID 45 (A): CA 50.000 50.000 52.352 -2.352 RESID 45 (A): CB 17.390 17.390 19.324 -1.934 RESID 46 (P): HA 4.310 4.310 4.401 -0.091 RESID 46 (P): C 179.070 179.070 176.810 2.260 RESID 46 (P): CA 62.570 62.570 62.784 -0.214 RESID 46 (P): CB 31.850 31.850 32.815 -0.965 RESID 47 (L): N 123.190 123.190 117.891 5.299 RESID 47 (L): HA 4.250 4.250 4.193 0.057 RESID 47 (L): C 179.490 179.490 176.447 3.043 RESID 47 (L): CA 53.720 53.720 55.465 -1.745 RESID 47 (L): CB 42.350 42.350 41.294 1.056 RESID 47 (L): H 8.480 8.480 8.175 0.305 RESID 48 (A): N 124.930 124.930 122.114 2.816 RESID 48 (A): HA 4.130 4.130 3.993 0.137 RESID 48 (A): C 181.090 181.090 175.937 5.153 RESID 48 (A): CA 52.240 52.240 53.371 -1.131 RESID 48 (A): CB 19.180 19.180 18.472 0.708 RESID 48 (A): H 8.430 8.430 8.675 -0.245 RESID 49 (E): N 121.250 121.250 114.686 6.564 RESID 49 (E): HA 3.950 3.950 4.224 -0.274 RESID 49 (E): C 178.590 178.590 175.153 3.437 RESID 49 (E): CA 58.150 58.150 56.488 1.662 RESID 49 (E): CB 29.340 29.340 28.281 1.059 RESID 49 (E): H 8.740 8.740 8.231 0.509 RESID 50 (D): N 115.640 115.640 119.804 -4.164 RESID 50 (D): HA 4.450 4.450 4.479 -0.029 RESID 50 (D): C 178.090 178.090 175.843 2.247 RESID 50 (D): CA 52.760 52.760 54.021 -1.261 RESID 50 (D): CB 39.400 39.400 39.756 -0.356 RESID 50 (D): H 8.170 8.170 8.138 0.032 RESID 51 (C): N 118.930 118.930 127.037 -8.107 RESID 51 (C): HA 4.280 4.280 4.656 -0.376 RESID 51 (C): C 177.290 177.290 172.952 4.338 RESID 51 (C): CA 57.620 57.620 58.833 -1.213 RESID 51 (C): CB 42.000 42.000 29.299 12.700 RESID 51 (C): H 7.420 7.420 9.315 -1.895 RESID 52 (A): N 131.890 131.890 121.313 10.577 RESID 52 (A): HA 4.190 4.190 4.395 -0.205 RESID 52 (A): CA 53.460 53.460 52.772 0.688 RESID 52 (A): CB 19.180 19.180 19.805 -0.625 RESID 52 (A): H 9.040 9.040 8.129 0.911 RESID 53 (L): N 120.480 120.480 126.029 -5.549 RESID 53 (L): HA 4.400 4.400 4.227 0.173 RESID 53 (L): CA 54.670 54.670 55.726 -1.056 RESID 53 (L): CB 43.319 43.319 40.611 2.708 RESID 53 (L): H 7.680 7.680 8.414 -0.734 RESID 54 (V): HA 4.320 4.320 3.946 0.374 RESID 54 (V): C 178.340 178.340 173.952 4.388 RESID 54 (V): CA 61.620 61.620 62.432 -0.812 RESID 54 (V): CB 32.550 32.550 32.221 0.329 RESID 55 (V): N 124.350 124.350 126.190 -1.840 RESID 55 (V): HA 4.290 4.290 4.266 0.024 RESID 55 (V): C 176.710 176.710 175.883 0.827 RESID 55 (V): CA 60.660 60.660 61.454 -0.794 RESID 55 (V): CB 34.540 34.540 33.577 0.963 RESID 55 (V): H 8.880 8.880 8.268 0.612 RESID 56 (K): N 126.480 126.480 121.332 5.148 RESID 56 (K): HA 4.410 4.410 4.115 0.295 RESID 56 (K): C 177.890 177.890 177.586 0.304 RESID 56 (K): CA 55.280 55.280 57.603 -2.323 RESID 56 (K): CB 33.760 33.760 32.632 1.128 RESID 56 (K): H 8.520 8.520 8.440 0.080 RESID 57 (Q): N 126.290 126.290 121.319 4.971 RESID 57 (Q): HA 4.310 4.310 4.046 0.264 RESID 57 (Q): C 178.280 178.280 177.153 1.127 RESID 57 (Q): CA 55.020 55.020 59.044 -4.024 RESID 57 (Q): CB 29.600 29.600 28.110 1.490 RESID 57 (Q): H 8.770 8.770 8.685 0.085 RESID 58 (T): N 120.090 120.090 113.176 6.914 RESID 58 (T): HA 3.950 3.950 4.159 -0.209 RESID 58 (T): C 178.060 178.060 173.609 4.451 RESID 58 (T): CA 64.480 64.480 62.230 2.250 RESID 58 (T): H 8.570 8.570 8.051 0.519 RESID 59 (G): N 114.680 114.680 107.254 7.426 RESID 59 (G): C 175.240 175.240 173.894 1.346 RESID 59 (G): CA 45.040 45.040 43.655 1.385 RESID 59 (G): H 8.960 8.960 7.870 1.090 RESID 60 (A): N 121.450 121.450 122.499 -1.049 RESID 60 (A): HA 4.490 4.490 4.141 0.349 RESID 60 (A): C 179.430 179.430 177.190 2.240 RESID 60 (A): CA 50.680 50.680 53.265 -2.585 RESID 60 (A): CB 20.750 20.750 17.381 3.369 RESID 60 (A): H 7.780 7.780 8.570 -0.790 RESID 61 (C): N 118.160 118.160 116.485 1.675 RESID 61 (C): HA 4.150 4.150 4.544 -0.394 RESID 61 (C): C 177.330 177.330 172.512 4.818 RESID 61 (C): CA 58.150 58.150 58.544 -0.394 RESID 61 (C): CB 41.830 41.830 29.017 12.813 RESID 61 (C): H 8.690 8.690 7.804 0.886 RESID 62 (C): N 115.360 115.360 119.419 -4.059 RESID 62 (C): HA 4.880 4.880 4.496 0.384 RESID 62 (C): C 177.510 177.510 173.049 4.461 RESID 62 (C): CA 52.510 52.510 58.125 -5.615 RESID 62 (C): CB 39.400 39.400 30.076 9.325 RESID 62 (C): H 8.310 8.310 8.397 -0.087 RESID 63 (E): N 122.610 122.610 118.597 4.013 RESID 63 (E): HA 4.270 4.270 4.616 -0.346 RESID 63 (E): C 177.380 177.380 174.924 2.456 RESID 63 (E): CA 56.410 56.410 55.240 1.170 RESID 63 (E): CB 30.550 30.550 33.248 -2.698 RESID 63 (E): H 8.910 8.910 8.545 0.365 RESID 64 (K): N 118.930 118.930 123.866 -4.936 RESID 64 (K): HA 4.550 4.550 4.003 0.547 RESID 64 (K): C 176.490 176.490 177.061 -0.571 RESID 64 (K): CA 54.530 54.530 56.666 -2.136 RESID 64 (K): CB 36.110 36.110 32.396 3.714 RESID 64 (K): H 8.610 8.610 8.993 -0.383 RESID 65 (C): N 120.670 120.670 128.483 -7.813 RESID 65 (C): HA 5.710 5.710 4.483 1.227 RESID 65 (C): C 177.430 177.430 175.432 1.998 RESID 65 (C): CA 55.940 55.940 59.129 -3.189 RESID 65 (C): CB 42.950 42.950 27.103 15.847 RESID 65 (C): H 8.870 8.870 8.511 0.359 N HA C CA CB H RESID 3 (I): -1.222 -0.089 1.595 -0.321 -1.274 -0.033 RESID 4 (T): 0.270 0.266 3.414 -0.253 ----- 0.047 RESID 5 (G): 3.595 ----- 3.008 -0.402 ----- 0.113 RESID 6 (T): -0.592 -0.093 1.263 0.443 -0.132 0.329 RESID 7 (E): 0.876 0.034 2.250 -0.173 -0.029 -0.108 RESID 8 (A): 2.141 0.102 1.390 -0.768 0.048 0.403 RESID 9 (S): -2.233 -0.038 0.200 1.291 -1.388 -0.592 RESID 10 (C): -0.797 0.244 0.588 -5.500 17.589 -0.620 RESID 11 (E): -2.048 0.023 4.017 1.630 0.535 0.688 RESID 12 (N): 3.074 0.159 1.521 -1.239 -3.397 0.003 RESID 13 (E): -1.041 -0.463 4.096 0.097 ----- -0.907 RESID 14 (G): 6.774 ----- 1.447 -0.235 ----- 1.151 RESID 15 (E): 4.411 -0.316 3.185 0.076 -0.238 -0.283 RESID 16 (V): -3.882 -0.658 2.888 3.070 0.279 -0.684 RESID 17 (L): 1.343 0.164 1.585 -2.156 1.247 -0.568 RESID 18 (H): -4.637 0.078 3.587 2.377 -2.988 0.043 RESID 19 (I): ----- 0.349 -0.123 -3.898 2.068 ----- RESID 20 (P): ----- 0.081 2.296 -7.464 9.974 ----- RESID 21 (N): -1.448 -0.305 -0.413 1.256 -0.953 1.424 RESID 22 (I): 1.694 0.280 1.922 -0.394 1.137 0.194 RESID 23 (T): -8.626 0.590 2.305 -1.440 -0.981 0.464 RESID 24 (D): 1.462 -0.602 2.942 3.095 -3.469 0.437 RESID 25 (N): ----- 0.175 1.137 -5.189 0.660 ----- RESID 26 (P): ----- 0.190 2.131 -0.653 1.294 ----- RESID 27 (C): -3.547 -1.030 1.478 -3.131 12.088 0.408 RESID 28 (I): -3.185 0.184 2.081 -0.353 -2.108 -0.230 RESID 29 (S): 3.968 -0.309 2.936 -1.160 -0.573 -0.517 RESID 30 (C): -0.091 0.569 1.264 -1.555 17.987 0.136 RESID 31 (V): -8.585 0.849 0.297 -3.874 6.964 -0.249 RESID 32 (C): -2.827 -0.086 1.532 -4.087 11.371 -1.103 RESID 33 (L): 5.547 0.880 3.035 -2.353 4.662 0.132 RESID 34 (N): 23.746 0.073 3.803 -0.700 -0.097 2.978 RESID 35 (Q): -10.391 -0.846 3.714 3.872 -5.988 0.691 RESID 36 (K): -4.060 0.653 1.402 -2.391 4.325 -0.976 RESID 37 (A): -4.152 -0.090 2.372 0.599 0.338 -0.619 RESID 38 (E): 0.154 -0.778 2.189 1.082 -0.927 0.490 RESID 39 (C): 7.598 0.938 2.376 -3.392 15.402 0.393 RESID 40 (K): -1.316 -0.134 0.962 -0.033 0.567 0.595 RESID 41 (Q): 0.192 0.570 3.305 -1.281 0.338 0.339 RESID 42 (E): 4.898 -0.466 1.488 1.134 -0.888 0.623 RESID 43 (K): 0.468 0.134 2.155 -2.525 2.454 -0.245 RESID 44 (C): 1.457 -0.106 5.402 -5.174 10.401 0.389 RESID 45 (A): ----- 0.302 1.314 -2.352 -1.934 ----- RESID 46 (P): ----- -0.091 2.260 -0.214 -0.965 ----- RESID 47 (L): 5.299 0.057 3.043 -1.745 1.056 0.305 RESID 48 (A): 2.816 0.137 5.153 -1.131 0.708 -0.245 RESID 49 (E): 6.564 -0.274 3.437 1.662 1.059 0.509 RESID 50 (D): -4.164 -0.029 2.247 -1.261 -0.356 0.032 RESID 51 (C): -8.107 -0.376 4.338 -1.213 12.700 -1.895 RESID 52 (A): 10.577 -0.205 ----- 0.688 -0.625 0.911 RESID 53 (L): -5.549 0.173 ----- -1.056 2.708 -0.734 RESID 54 (V): ----- 0.374 4.388 -0.812 0.329 ----- RESID 55 (V): -1.840 0.024 0.827 -0.794 0.963 0.612 RESID 56 (K): 5.148 0.295 0.304 -2.323 1.128 0.080 RESID 57 (Q): 4.971 0.264 1.127 -4.024 1.490 0.085 RESID 58 (T): 6.914 -0.209 4.451 2.250 ----- 0.519 RESID 59 (G): 7.426 ----- 1.346 1.385 ----- 1.090 RESID 60 (A): -1.049 0.349 2.240 -2.585 3.369 -0.790 RESID 61 (C): 1.675 -0.394 4.818 -0.394 12.813 0.886 RESID 62 (C): -4.059 0.384 4.461 -5.615 9.325 -0.087 RESID 63 (E): 4.013 -0.346 2.456 1.170 -2.698 0.365 RESID 64 (K): -4.936 0.547 -0.571 -2.136 3.714 -0.383 RESID 65 (C): -7.813 1.227 1.998 -3.189 15.847 0.359 DATA CS_STAT_INFO N RMS: 5.549 ppm Count: 57 Average Difference: -0.500 +/- 5.576 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 67 Average Difference: -0.051 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 2.659 ppm Count: 62 Average Difference: -2.284 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 2.478 ppm Count: 64 Average Difference: 1.009 +/- 2.281 ppm DATA CS_STAT_INFO CB RMS: 6.235 ppm Count: 58 Average Difference: -2.702 +/- 5.667 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 57 Average Difference: -0.136 +/- 0.743 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 122.133 1.637 RESID 2 (L): HA 4.320 4.320 4.107 0.213 RESID 2 (L): C 178.720 178.720 177.189 1.531 RESID 2 (L): CA 54.670 54.670 54.742 -0.072 RESID 2 (L): CB 42.440 42.440 42.672 -0.232 RESID 2 (L): H 8.050 8.050 6.333 1.717 RESID 3 (I): N 122.420 122.420 124.936 -2.516 RESID 3 (I): HA 4.210 4.210 4.239 -0.029 RESID 3 (I): C 178.250 178.250 176.870 1.380 RESID 3 (I): CA 60.400 60.400 60.462 -0.062 RESID 3 (I): CB 38.270 38.270 38.971 -0.701 RESID 3 (I): H 8.080 8.080 8.449 -0.369 RESID 4 (T): N 117.190 117.190 117.058 0.132 RESID 4 (T): HA 4.300 4.300 4.083 0.217 RESID 4 (T): C 177.090 177.090 175.343 1.747 RESID 4 (T): CA 61.440 61.440 62.768 -1.328 RESID 4 (T): H 8.250 8.250 8.214 0.036 RESID 5 (G): N 110.030 110.030 105.971 4.059 RESID 5 (G): C 177.090 177.090 176.257 0.833 RESID 5 (G): CA 45.220 45.220 46.195 -0.975 RESID 5 (G): H 8.430 8.430 8.280 0.150 RESID 6 (T): N 113.900 113.900 116.875 -2.975 RESID 6 (T): HA 4.160 4.160 4.067 0.093 RESID 6 (T): C 177.130 177.130 175.309 1.821 RESID 6 (T): CA 62.660 62.660 64.043 -1.383 RESID 6 (T): CB 69.170 69.170 68.605 0.565 RESID 6 (T): H 8.430 8.430 8.474 -0.044 RESID 7 (E): N 122.220 122.220 119.172 3.048 RESID 7 (E): HA 4.260 4.260 4.407 -0.147 RESID 7 (E): C 177.900 177.900 176.461 1.439 RESID 7 (E): CA 56.670 56.670 55.676 0.994 RESID 7 (E): CB 29.420 29.420 29.405 0.015 RESID 7 (E): H 8.610 8.610 7.739 0.871 RESID 8 (A): N 122.990 122.990 122.078 0.912 RESID 8 (A): HA 4.260 4.260 4.201 0.059 RESID 8 (A): C 179.120 179.120 177.692 1.428 RESID 8 (A): CA 52.070 52.070 52.676 -0.606 RESID 8 (A): CB 19.530 19.530 19.880 -0.350 RESID 8 (A): H 7.910 7.910 7.593 0.317 RESID 9 (S): N 114.870 114.870 114.597 0.273 RESID 9 (S): HA 4.780 4.780 4.844 -0.064 RESID 9 (S): C 175.196 175.196 174.718 0.478 RESID 9 (S): CA 57.880 57.880 56.146 1.734 RESID 9 (S): CB 64.130 64.130 66.516 -2.386 RESID 9 (S): H 7.990 7.990 8.173 -0.183 RESID 10 (C): N 118.160 118.160 119.075 -0.915 RESID 10 (C): HA 4.760 4.760 4.471 0.289 RESID 10 (C): C 175.254 175.254 174.529 0.725 RESID 10 (C): CA 54.240 54.240 59.882 -5.642 RESID 10 (C): CB 45.910 45.910 27.920 17.990 RESID 10 (C): H 7.950 7.950 8.819 -0.869 RESID 11 (E): N 117.380 117.380 119.398 -2.018 RESID 11 (E): HA 4.460 4.460 4.509 -0.049 RESID 11 (E): C 178.450 178.450 174.431 4.019 RESID 11 (E): CA 56.840 56.840 55.501 1.339 RESID 11 (E): CB 32.200 32.200 31.417 0.783 RESID 11 (E): H 8.390 8.390 7.843 0.547 RESID 12 (N): N 119.320 119.320 116.439 2.881 RESID 12 (N): HA 4.870 4.870 4.770 0.100 RESID 12 (N): C 175.920 175.920 174.602 1.318 RESID 12 (N): CA 51.640 51.640 52.970 -1.330 RESID 12 (N): CB 37.660 37.660 40.621 -2.961 RESID 12 (N): H 8.430 8.430 8.317 0.113 RESID 13 (E): N 124.740 124.740 127.234 -2.494 RESID 13 (E): HA 3.570 3.570 4.000 -0.430 RESID 13 (E): C 180.140 180.140 175.755 4.385 RESID 13 (E): CA 57.800 57.800 57.768 0.032 RESID 13 (E): H 8.290 8.290 9.315 -1.025 RESID 14 (G): N 114.870 114.870 107.277 7.593 RESID 14 (G): C 175.910 175.910 173.815 2.095 RESID 14 (G): CA 44.960 44.960 45.079 -0.119 RESID 14 (G): H 9.480 9.480 7.847 1.633 RESID 15 (E): N 121.060 121.060 118.833 2.227 RESID 15 (E): HA 4.160 4.160 4.428 -0.268 RESID 15 (E): C 177.760 177.760 174.227 3.533 RESID 15 (E): CA 56.320 56.320 56.633 -0.313 RESID 15 (E): CB 31.160 31.160 30.967 0.193 RESID 15 (E): H 7.610 7.610 7.948 -0.338 RESID 16 (V): N 123.960 123.960 127.548 -3.588 RESID 16 (V): HA 3.960 3.960 4.524 -0.564 RESID 16 (V): C 177.870 177.870 175.246 2.624 RESID 16 (V): CA 63.350 63.350 60.450 2.900 RESID 16 (V): CB 31.510 31.510 31.527 -0.017 RESID 16 (V): H 8.310 8.310 9.079 -0.769 RESID 17 (L): N 127.250 127.250 124.534 2.716 RESID 17 (L): HA 4.450 4.450 4.334 0.116 RESID 17 (L): C 177.600 177.600 176.174 1.426 RESID 17 (L): CA 53.030 53.030 54.770 -1.740 RESID 17 (L): CB 44.440 44.440 42.890 1.550 RESID 17 (L): H 8.000 8.000 8.433 -0.433 RESID 18 (H): N 121.450 121.450 123.443 -1.993 RESID 18 (H): HA 4.770 4.770 4.876 -0.106 RESID 18 (H): C 176.690 176.690 173.232 3.458 RESID 18 (H): CA 54.670 54.670 52.271 2.399 RESID 18 (H): CB 30.380 30.380 33.415 -3.035 RESID 18 (H): H 8.560 8.560 8.701 -0.141 RESID 19 (I): HA 4.420 4.420 4.267 0.153 RESID 19 (I): C 175.600 175.600 175.675 -0.075 RESID 19 (I): CA 57.710 57.710 62.076 -4.366 RESID 19 (I): CB 40.530 40.530 38.379 2.151 RESID 20 (P): HA 4.060 4.060 4.008 0.052 RESID 20 (P): C 178.800 178.800 176.576 2.224 RESID 20 (P): CA 57.710 57.710 65.166 -7.456 RESID 20 (P): CB 40.530 40.530 31.110 9.420 RESID 21 (N): N 115.256 115.256 116.610 -1.354 RESID 21 (N): HA 4.290 4.290 4.733 -0.443 RESID 21 (N): C 176.710 176.710 177.004 -0.294 RESID 21 (N): CA 55.710 55.710 54.468 1.242 RESID 21 (N): CB 37.750 37.750 38.807 -1.057 RESID 21 (N): H 8.820 8.820 7.758 1.062 RESID 22 (I): N 118.350 118.350 117.308 1.042 RESID 22 (I): HA 4.280 4.280 4.002 0.278 RESID 22 (I): C 179.210 179.210 176.903 2.307 RESID 22 (I): CA 62.390 62.390 62.617 -0.227 RESID 22 (I): CB 38.790 38.790 37.829 0.961 RESID 22 (I): H 8.120 8.120 7.865 0.255 RESID 23 (T): N 107.130 107.130 115.182 -8.052 RESID 23 (T): HA 4.760 4.760 4.040 0.720 RESID 23 (T): C 176.840 176.840 174.556 2.284 RESID 23 (T): CA 62.660 62.660 64.184 -1.524 RESID 23 (T): CB 67.950 67.950 69.089 -1.139 RESID 23 (T): H 8.250 8.250 8.087 0.163 RESID 24 (D): N 119.900 119.900 117.740 2.160 RESID 24 (D): HA 4.380 4.380 4.972 -0.592 RESID 24 (D): C 178.530 178.530 175.242 3.288 RESID 24 (D): CA 54.940 54.940 51.128 3.812 RESID 24 (D): CB 39.310 39.310 42.202 -2.892 RESID 24 (D): H 7.940 7.940 7.515 0.425 RESID 25 (N): HA 4.810 4.810 4.607 0.203 RESID 25 (N): C 176.490 176.490 174.495 1.995 RESID 25 (N): CA 49.900 49.900 54.957 -5.057 RESID 25 (N): CB 39.230 39.230 38.528 0.702 RESID 26 (P): HA 4.500 4.500 4.291 0.209 RESID 26 (P): C 179.560 179.560 177.405 2.155 RESID 26 (P): CA 63.530 63.530 63.290 0.240 RESID 26 (P): CB 32.290 32.290 30.746 1.544 RESID 27 (C): N 114.680 114.680 117.600 -2.920 RESID 27 (C): HA 4.550 4.550 5.500 -0.950 RESID 27 (C): C 175.810 175.810 173.980 1.830 RESID 27 (C): CA 54.760 54.760 58.102 -3.342 RESID 27 (C): CB 42.090 42.090 30.295 11.795 RESID 27 (C): H 8.380 8.380 8.171 0.209 RESID 28 (I): N 121.450 121.450 126.182 -4.732 RESID 28 (I): HA 4.790 4.790 4.619 0.171 RESID 28 (I): C 176.240 176.240 174.171 2.069 RESID 28 (I): CA 59.710 59.710 59.364 0.346 RESID 28 (I): CB 38.360 38.360 40.366 -2.006 RESID 28 (I): H 7.990 7.990 8.267 -0.277 RESID 29 (S): N 119.510 119.510 121.298 -1.788 RESID 29 (S): HA 4.780 4.780 5.165 -0.385 RESID 29 (S): C 175.920 175.920 173.061 2.859 RESID 29 (S): CA 56.240 56.240 56.863 -0.623 RESID 29 (S): CB 65.520 65.520 65.431 0.089 RESID 29 (S): H 8.300 8.300 9.020 -0.720 RESID 30 (C): N 121.260 121.260 122.191 -0.931 RESID 30 (C): HA 5.600 5.600 4.959 0.641 RESID 30 (C): C 174.960 174.960 173.686 1.274 RESID 30 (C): CA 55.020 55.020 57.269 -2.249 RESID 30 (C): CB 49.730 49.730 31.865 17.865 RESID 30 (C): H 9.400 9.400 9.096 0.304 RESID 31 (V): N 120.670 120.670 129.569 -8.899 RESID 31 (V): HA 4.920 4.920 4.094 0.826 RESID 31 (V): C 175.780 175.780 175.443 0.337 RESID 31 (V): CA 58.750 58.750 62.758 -4.008 RESID 31 (V): CB 35.930 35.930 28.933 6.997 RESID 31 (V): H 8.780 8.780 9.072 -0.292 RESID 32 (C): N 123.190 123.190 126.146 -2.956 RESID 32 (C): HA 4.660 4.660 4.749 -0.089 RESID 32 (C): C 175.600 175.600 173.973 1.627 RESID 32 (C): CA 55.110 55.110 58.998 -3.888 RESID 32 (C): CB 41.380 41.380 29.913 11.466 RESID 32 (C): H 8.300 8.300 9.303 -1.003 RESID 33 (L): N 133.450 133.450 126.645 6.805 RESID 33 (L): HA 4.810 4.810 3.903 0.907 RESID 33 (L): C 178.770 178.770 175.941 2.829 RESID 33 (L): CA 53.810 53.810 56.279 -2.469 RESID 33 (L): CB 44.690 44.690 40.191 4.499 RESID 33 (L): H 9.170 9.170 9.081 0.089 RESID 34 (N): N 131.310 131.310 108.524 22.786 RESID 34 (N): HA 4.190 4.190 4.269 -0.079 RESID 34 (N): C 177.740 177.740 174.344 3.396 RESID 34 (N): CA 53.890 53.890 54.453 -0.563 RESID 34 (N): CB 36.880 36.880 36.892 -0.012 RESID 34 (N): H 11.750 11.750 8.871 2.879 RESID 35 (Q): N 106.930 106.930 116.245 -9.315 RESID 35 (Q): HA 3.760 3.760 4.617 -0.857 RESID 35 (Q): C 177.610 177.610 173.859 3.751 RESID 35 (Q): CA 58.070 58.070 53.979 4.091 RESID 35 (Q): CB 26.320 26.320 32.892 -6.572 RESID 35 (Q): H 8.830 8.830 8.023 0.807 RESID 36 (K): N 120.290 120.290 123.221 -2.931 RESID 36 (K): HA 4.900 4.900 4.410 0.490 RESID 36 (K): C 177.100 177.100 176.037 1.063 RESID 36 (K): CA 54.120 54.120 55.865 -1.746 RESID 36 (K): CB 35.840 35.840 31.485 4.355 RESID 36 (K): H 7.740 7.740 8.339 -0.599 RESID 37 (A): N 122.800 122.800 127.132 -4.332 RESID 37 (A): HA 4.160 4.160 4.211 -0.051 RESID 37 (A): C 178.910 178.910 176.548 2.362 RESID 37 (A): CA 52.150 52.150 51.609 0.541 RESID 37 (A): CB 19.200 19.200 18.451 0.749 RESID 37 (A): H 8.250 8.250 8.817 -0.567 RESID 38 (E): N 126.480 126.480 126.544 -0.064 RESID 38 (E): HA 4.700 4.700 5.570 -0.870 RESID 38 (E): C 178.730 178.730 176.742 1.988 RESID 38 (E): CA 55.120 55.120 54.213 0.907 RESID 38 (E): CB 30.690 30.690 30.930 -0.240 RESID 38 (E): H 9.130 9.130 8.772 0.358 RESID 39 (C): N 126.290 126.290 119.663 6.627 RESID 39 (C): HA 5.710 5.710 4.767 0.943 RESID 39 (C): C 175.220 175.220 172.896 2.324 RESID 39 (C): CA 54.980 54.980 58.347 -3.368 RESID 39 (C): CB 47.000 47.000 31.419 15.581 RESID 39 (C): H 9.080 9.080 8.742 0.338 RESID 40 (K): N 120.670 120.670 123.516 -2.846 RESID 40 (K): HA 4.670 4.670 4.971 -0.301 RESID 40 (K): C 176.480 176.480 175.813 0.667 RESID 40 (K): CA 54.550 54.550 54.453 0.097 RESID 40 (K): CB 36.020 36.020 35.610 0.410 RESID 40 (K): H 9.040 9.040 8.514 0.526 RESID 41 (Q): N 122.800 122.800 123.171 -0.371 RESID 41 (Q): HA 4.980 4.980 4.466 0.514 RESID 41 (Q): C 177.600 177.600 174.286 3.314 RESID 41 (Q): CA 53.480 53.480 54.719 -1.239 RESID 41 (Q): CB 30.400 30.400 30.428 -0.028 RESID 41 (Q): H 8.650 8.650 8.085 0.565 RESID 42 (E): N 129.770 129.770 124.236 5.534 RESID 42 (E): HA 4.070 4.070 4.502 -0.432 RESID 42 (E): C 176.940 176.940 175.665 1.275 RESID 42 (E): CA 56.610 56.610 55.674 0.936 RESID 42 (E): CB 30.520 30.520 30.672 -0.152 RESID 42 (E): H 9.010 9.010 8.486 0.524 RESID 43 (K): N 125.510 125.510 123.799 1.711 RESID 43 (K): HA 4.420 4.420 4.574 -0.154 RESID 43 (K): C 178.530 178.530 176.448 2.082 RESID 43 (K): CA 54.550 54.550 55.316 -0.766 RESID 43 (K): CB 33.910 33.910 33.460 0.450 RESID 43 (K): H 8.480 8.480 8.664 -0.184 RESID 44 (C): N 123.770 123.770 121.791 1.979 RESID 44 (C): HA 4.560 4.560 4.946 -0.386 RESID 44 (C): C 176.990 176.990 172.392 4.598 RESID 44 (C): CA 53.090 53.090 57.561 -4.471 RESID 44 (C): CB 37.900 37.900 27.149 10.751 RESID 44 (C): H 8.700 8.700 8.337 0.363 RESID 45 (A): HA 4.560 4.560 4.351 0.209 RESID 45 (A): C 177.700 177.700 177.541 0.159 RESID 45 (A): CA 50.000 50.000 52.005 -2.005 RESID 45 (A): CB 17.390 17.390 19.484 -2.094 RESID 46 (P): HA 4.310 4.310 4.993 -0.683 RESID 46 (P): C 179.070 179.070 178.036 1.034 RESID 46 (P): CA 62.570 62.570 61.761 0.809 RESID 46 (P): CB 31.850 31.850 32.342 -0.492 RESID 47 (L): N 123.190 123.190 120.018 3.172 RESID 47 (L): HA 4.250 4.250 4.121 0.129 RESID 47 (L): C 179.490 179.490 176.943 2.547 RESID 47 (L): CA 53.720 53.720 56.691 -2.971 RESID 47 (L): CB 42.350 42.350 41.980 0.370 RESID 47 (L): H 8.480 8.480 8.715 -0.235 RESID 48 (A): N 124.930 124.930 115.830 9.100 RESID 48 (A): HA 4.130 4.130 3.937 0.193 RESID 48 (A): C 181.090 181.090 175.871 5.219 RESID 48 (A): CA 52.240 52.240 53.876 -1.636 RESID 48 (A): CB 19.180 19.180 17.700 1.480 RESID 48 (A): H 8.430 8.430 8.452 -0.022 RESID 49 (E): N 121.250 121.250 114.444 6.806 RESID 49 (E): HA 3.950 3.950 4.435 -0.485 RESID 49 (E): C 178.590 178.590 176.028 2.562 RESID 49 (E): CA 58.150 58.150 56.094 2.056 RESID 49 (E): CB 29.340 29.340 29.108 0.232 RESID 49 (E): H 8.740 8.740 8.226 0.514 RESID 50 (D): N 115.640 115.640 119.344 -3.704 RESID 50 (D): HA 4.450 4.450 4.586 -0.136 RESID 50 (D): C 178.090 178.090 175.736 2.354 RESID 50 (D): CA 52.760 52.760 54.781 -2.021 RESID 50 (D): CB 39.400 39.400 42.147 -2.747 RESID 50 (D): H 8.170 8.170 8.002 0.168 RESID 51 (C): N 118.930 118.930 119.826 -0.896 RESID 51 (C): HA 4.280 4.280 4.556 -0.276 RESID 51 (C): C 177.290 177.290 173.426 3.864 RESID 51 (C): CA 57.620 57.620 59.229 -1.609 RESID 51 (C): CB 42.000 42.000 28.013 13.987 RESID 51 (C): H 7.420 7.420 8.407 -0.987 RESID 52 (A): N 131.890 131.890 118.990 12.900 RESID 52 (A): HA 4.190 4.190 4.241 -0.051 RESID 52 (A): CA 53.460 53.460 52.191 1.269 RESID 52 (A): CB 19.180 19.180 19.329 -0.149 RESID 52 (A): H 9.040 9.040 7.489 1.551 RESID 53 (L): N 120.480 120.480 120.238 0.242 RESID 53 (L): HA 4.400 4.400 4.626 -0.226 RESID 53 (L): CA 54.670 54.670 54.548 0.122 RESID 53 (L): CB 43.319 43.319 43.181 0.138 RESID 53 (L): H 7.680 7.680 8.223 -0.543 RESID 54 (V): HA 4.320 4.320 4.271 0.049 RESID 54 (V): C 178.340 178.340 173.484 4.856 RESID 54 (V): CA 61.620 61.620 62.328 -0.708 RESID 54 (V): CB 32.550 32.550 32.831 -0.281 RESID 55 (V): N 124.350 124.350 125.472 -1.122 RESID 55 (V): HA 4.290 4.290 4.552 -0.262 RESID 55 (V): C 176.710 176.710 174.497 2.213 RESID 55 (V): CA 60.660 60.660 61.735 -1.075 RESID 55 (V): CB 34.540 34.540 33.821 0.720 RESID 55 (V): H 8.880 8.880 8.096 0.784 RESID 56 (K): N 126.480 126.480 125.902 0.578 RESID 56 (K): HA 4.410 4.410 4.782 -0.372 RESID 56 (K): C 177.890 177.890 176.821 1.069 RESID 56 (K): CA 55.280 55.280 54.829 0.451 RESID 56 (K): CB 33.760 33.760 34.810 -1.050 RESID 56 (K): H 8.520 8.520 8.491 0.029 RESID 57 (Q): N 126.290 126.290 117.913 8.377 RESID 57 (Q): HA 4.310 4.310 4.177 0.133 RESID 57 (Q): C 178.280 178.280 176.782 1.498 RESID 57 (Q): CA 55.020 55.020 57.806 -2.786 RESID 57 (Q): CB 29.600 29.600 28.434 1.166 RESID 57 (Q): H 8.770 8.770 8.662 0.108 RESID 58 (T): N 120.090 120.090 113.706 6.384 RESID 58 (T): HA 3.950 3.950 4.364 -0.414 RESID 58 (T): C 178.060 178.060 173.178 4.882 RESID 58 (T): CA 64.480 64.480 61.544 2.936 RESID 58 (T): H 8.570 8.570 7.850 0.720 RESID 59 (G): N 114.680 114.680 107.580 7.100 RESID 59 (G): C 175.240 175.240 172.781 2.459 RESID 59 (G): CA 45.040 45.040 44.079 0.961 RESID 59 (G): H 8.960 8.960 7.530 1.430 RESID 60 (A): N 121.450 121.450 122.010 -0.560 RESID 60 (A): HA 4.490 4.490 4.317 0.173 RESID 60 (A): C 179.430 179.430 177.630 1.800 RESID 60 (A): CA 50.680 50.680 51.455 -0.775 RESID 60 (A): CB 20.750 20.750 18.482 2.268 RESID 60 (A): H 7.780 7.780 8.338 -0.558 RESID 61 (C): N 118.160 118.160 121.363 -3.203 RESID 61 (C): HA 4.150 4.150 4.621 -0.471 RESID 61 (C): C 177.330 177.330 173.719 3.611 RESID 61 (C): CA 58.150 58.150 58.679 -0.529 RESID 61 (C): CB 41.830 41.830 28.051 13.779 RESID 61 (C): H 8.690 8.690 7.907 0.783 RESID 62 (C): N 115.360 115.360 119.805 -4.445 RESID 62 (C): HA 4.880 4.880 5.005 -0.125 RESID 62 (C): C 177.510 177.510 173.940 3.570 RESID 62 (C): CA 52.510 52.510 58.123 -5.613 RESID 62 (C): CB 39.400 39.400 30.972 8.428 RESID 62 (C): H 8.310 8.310 8.257 0.053 RESID 63 (E): N 122.610 122.610 123.811 -1.201 RESID 63 (E): HA 4.270 4.270 4.021 0.249 RESID 63 (E): C 177.380 177.380 175.537 1.843 RESID 63 (E): CA 56.410 56.410 58.767 -2.357 RESID 63 (E): CB 30.550 30.550 29.766 0.784 RESID 63 (E): H 8.910 8.910 8.552 0.358 RESID 64 (K): N 118.930 118.930 114.093 4.837 RESID 64 (K): HA 4.550 4.550 4.363 0.187 RESID 64 (K): C 176.490 176.490 175.183 1.307 RESID 64 (K): CA 54.530 54.530 55.538 -1.008 RESID 64 (K): CB 36.110 36.110 34.908 1.202 RESID 64 (K): H 8.610 8.610 7.937 0.673 RESID 65 (C): N 120.670 120.670 118.425 2.245 RESID 65 (C): HA 5.710 5.710 4.262 1.448 RESID 65 (C): C 177.430 177.430 173.878 3.552 RESID 65 (C): CA 55.940 55.940 59.111 -3.171 RESID 65 (C): CB 42.950 42.950 26.908 16.042 RESID 65 (C): H 8.870 8.870 8.548 0.322 N HA C CA CB H RESID 3 (I): -2.516 -0.029 1.380 -0.062 -0.701 -0.369 RESID 4 (T): 0.132 0.217 1.747 -1.328 ----- 0.036 RESID 5 (G): 4.059 ----- 0.833 -0.975 ----- 0.150 RESID 6 (T): -2.975 0.093 1.821 -1.383 0.565 -0.044 RESID 7 (E): 3.048 -0.147 1.439 0.994 0.015 0.871 RESID 8 (A): 0.912 0.059 1.428 -0.606 -0.350 0.317 RESID 9 (S): 0.273 -0.064 0.478 1.734 -2.386 -0.183 RESID 10 (C): -0.915 0.289 0.725 -5.642 17.990 -0.869 RESID 11 (E): -2.018 -0.049 4.019 1.339 0.783 0.547 RESID 12 (N): 2.881 0.100 1.318 -1.330 -2.961 0.113 RESID 13 (E): -2.494 -0.430 4.385 0.032 ----- -1.025 RESID 14 (G): 7.593 ----- 2.095 -0.119 ----- 1.633 RESID 15 (E): 2.227 -0.268 3.533 -0.313 0.193 -0.338 RESID 16 (V): -3.588 -0.564 2.624 2.900 -0.017 -0.769 RESID 17 (L): 2.716 0.116 1.426 -1.740 1.550 -0.433 RESID 18 (H): -1.993 -0.106 3.458 2.399 -3.035 -0.141 RESID 19 (I): ----- 0.153 -0.075 -4.366 2.151 ----- RESID 20 (P): ----- 0.052 2.224 -7.456 9.420 ----- RESID 21 (N): -1.354 -0.443 -0.294 1.242 -1.057 1.062 RESID 22 (I): 1.042 0.278 2.307 -0.227 0.961 0.255 RESID 23 (T): -8.052 0.720 2.284 -1.524 -1.139 0.163 RESID 24 (D): 2.160 -0.592 3.288 3.812 -2.892 0.425 RESID 25 (N): ----- 0.203 1.995 -5.057 0.702 ----- RESID 26 (P): ----- 0.209 2.155 0.240 1.544 ----- RESID 27 (C): -2.920 -0.950 1.830 -3.342 11.795 0.209 RESID 28 (I): -4.732 0.171 2.069 0.346 -2.006 -0.277 RESID 29 (S): -1.788 -0.385 2.859 -0.623 0.089 -0.720 RESID 30 (C): -0.931 0.641 1.274 -2.249 17.865 0.304 RESID 31 (V): -8.899 0.826 0.337 -4.008 6.997 -0.292 RESID 32 (C): -2.956 -0.089 1.627 -3.888 11.466 -1.003 RESID 33 (L): 6.805 0.907 2.829 -2.469 4.499 0.089 RESID 34 (N): 22.786 -0.079 3.396 -0.563 -0.012 2.879 RESID 35 (Q): -9.315 -0.857 3.751 4.091 -6.572 0.807 RESID 36 (K): -2.931 0.490 1.063 -1.746 4.355 -0.599 RESID 37 (A): -4.332 -0.051 2.362 0.541 0.749 -0.567 RESID 38 (E): -0.064 -0.870 1.988 0.907 -0.240 0.358 RESID 39 (C): 6.627 0.943 2.324 -3.368 15.581 0.338 RESID 40 (K): -2.846 -0.301 0.667 0.097 0.410 0.526 RESID 41 (Q): -0.371 0.514 3.314 -1.239 -0.028 0.565 RESID 42 (E): 5.534 -0.432 1.275 0.936 -0.152 0.524 RESID 43 (K): 1.711 -0.154 2.082 -0.766 0.450 -0.184 RESID 44 (C): 1.979 -0.386 4.598 -4.471 10.751 0.363 RESID 45 (A): ----- 0.209 0.159 -2.005 -2.094 ----- RESID 46 (P): ----- -0.683 1.034 0.809 -0.492 ----- RESID 47 (L): 3.172 0.129 2.547 -2.971 0.370 -0.235 RESID 48 (A): 9.100 0.193 5.219 -1.636 1.480 -0.022 RESID 49 (E): 6.806 -0.485 2.562 2.056 0.232 0.514 RESID 50 (D): -3.704 -0.136 2.354 -2.021 -2.747 0.168 RESID 51 (C): -0.896 -0.276 3.864 -1.609 13.987 -0.987 RESID 52 (A): 12.900 -0.051 ----- 1.269 -0.149 1.551 RESID 53 (L): 0.242 -0.226 ----- 0.122 0.138 -0.543 RESID 54 (V): ----- 0.049 4.856 -0.708 -0.281 ----- RESID 55 (V): -1.122 -0.262 2.213 -1.075 0.720 0.784 RESID 56 (K): 0.578 -0.372 1.069 0.451 -1.050 0.029 RESID 57 (Q): 8.377 0.133 1.498 -2.786 1.166 0.108 RESID 58 (T): 6.384 -0.414 4.882 2.936 ----- 0.720 RESID 59 (G): 7.100 ----- 2.459 0.961 ----- 1.430 RESID 60 (A): -0.560 0.173 1.800 -0.775 2.268 -0.558 RESID 61 (C): -3.203 -0.471 3.611 -0.529 13.779 0.783 RESID 62 (C): -4.445 -0.125 3.570 -5.613 8.428 0.053 RESID 63 (E): -1.201 0.249 1.843 -2.357 0.784 0.358 RESID 64 (K): 4.837 0.187 1.307 -1.008 1.202 0.673 RESID 65 (C): 2.245 1.448 3.552 -3.171 16.042 0.322 DATA CS_STAT_INFO N RMS: 5.395 ppm Count: 57 Average Difference: -0.925 +/- 5.362 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 67 Average Difference: 0.023 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 2.555 ppm Count: 62 Average Difference: -2.229 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 2.459 ppm Count: 64 Average Difference: 0.922 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 6.273 ppm Count: 58 Average Difference: -2.601 +/- 5.758 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 57 Average Difference: -0.203 +/- 0.736 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 121.914 1.856 RESID 2 (L): HA 4.320 4.320 4.275 0.045 RESID 2 (L): C 178.720 178.720 177.215 1.505 RESID 2 (L): CA 54.670 54.670 53.252 1.418 RESID 2 (L): CB 42.440 42.440 42.384 0.056 RESID 2 (L): H 8.050 8.050 6.589 1.461 RESID 3 (I): N 122.420 122.420 125.872 -3.452 RESID 3 (I): HA 4.210 4.210 4.185 0.025 RESID 3 (I): C 178.250 178.250 176.756 1.494 RESID 3 (I): CA 60.400 60.400 60.739 -0.339 RESID 3 (I): CB 38.270 38.270 38.783 -0.513 RESID 3 (I): H 8.080 8.080 8.122 -0.042 RESID 4 (T): N 117.190 117.190 114.418 2.772 RESID 4 (T): HA 4.300 4.300 4.395 -0.095 RESID 4 (T): C 177.090 177.090 175.196 1.894 RESID 4 (T): CA 61.440 61.440 61.394 0.046 RESID 4 (T): H 8.250 8.250 8.232 0.018 RESID 5 (G): N 110.030 110.030 106.816 3.214 RESID 5 (G): C 177.090 177.090 175.344 1.746 RESID 5 (G): CA 45.220 45.220 45.170 0.050 RESID 5 (G): H 8.430 8.430 8.207 0.223 RESID 6 (T): N 113.900 113.900 115.350 -1.450 RESID 6 (T): HA 4.160 4.160 4.372 -0.212 RESID 6 (T): C 177.130 177.130 173.666 3.464 RESID 6 (T): CA 62.660 62.660 61.960 0.700 RESID 6 (T): CB 69.170 69.170 69.504 -0.335 RESID 6 (T): H 8.430 8.430 8.048 0.382 RESID 7 (E): N 122.220 122.220 122.367 -0.147 RESID 7 (E): HA 4.260 4.260 4.464 -0.204 RESID 7 (E): C 177.900 177.900 175.576 2.324 RESID 7 (E): CA 56.670 56.670 56.259 0.411 RESID 7 (E): CB 29.420 29.420 29.805 -0.385 RESID 7 (E): H 8.610 8.610 8.673 -0.063 RESID 8 (A): N 122.990 122.990 122.231 0.759 RESID 8 (A): HA 4.260 4.260 4.413 -0.153 RESID 8 (A): C 179.120 179.120 177.309 1.811 RESID 8 (A): CA 52.070 52.070 52.078 -0.008 RESID 8 (A): CB 19.530 19.530 19.555 -0.025 RESID 8 (A): H 7.910 7.910 7.794 0.116 RESID 9 (S): N 114.870 114.870 115.739 -0.869 RESID 9 (S): HA 4.780 4.780 4.511 0.269 RESID 9 (S): C 175.196 175.196 173.566 1.630 RESID 9 (S): CA 57.880 57.880 57.717 0.163 RESID 9 (S): CB 64.130 64.130 66.480 -2.350 RESID 9 (S): H 7.990 7.990 8.485 -0.495 RESID 10 (C): N 118.160 118.160 119.941 -1.781 RESID 10 (C): HA 4.760 4.760 4.553 0.207 RESID 10 (C): C 175.254 175.254 174.847 0.407 RESID 10 (C): CA 54.240 54.240 59.400 -5.160 RESID 10 (C): CB 45.910 45.910 28.510 17.400 RESID 10 (C): H 7.950 7.950 8.546 -0.596 RESID 11 (E): N 117.380 117.380 121.327 -3.947 RESID 11 (E): HA 4.460 4.460 4.375 0.085 RESID 11 (E): C 178.450 178.450 175.556 2.894 RESID 11 (E): CA 56.840 56.840 55.630 1.210 RESID 11 (E): CB 32.200 32.200 31.320 0.880 RESID 11 (E): H 8.390 8.390 7.831 0.559 RESID 12 (N): N 119.320 119.320 123.227 -3.907 RESID 12 (N): HA 4.870 4.870 4.787 0.083 RESID 12 (N): C 175.920 175.920 175.719 0.201 RESID 12 (N): CA 51.640 51.640 53.161 -1.521 RESID 12 (N): CB 37.660 37.660 37.753 -0.093 RESID 12 (N): H 8.430 8.430 8.670 -0.240 RESID 13 (E): N 124.740 124.740 128.381 -3.641 RESID 13 (E): HA 3.570 3.570 3.996 -0.426 RESID 13 (E): C 180.140 180.140 176.097 4.043 RESID 13 (E): CA 57.800 57.800 56.658 1.142 RESID 13 (E): H 8.290 8.290 9.195 -0.905 RESID 14 (G): N 114.870 114.870 108.089 6.781 RESID 14 (G): C 175.910 175.910 174.284 1.626 RESID 14 (G): CA 44.960 44.960 44.972 -0.012 RESID 14 (G): H 9.480 9.480 8.127 1.353 RESID 15 (E): N 121.060 121.060 118.971 2.089 RESID 15 (E): HA 4.160 4.160 4.115 0.045 RESID 15 (E): C 177.760 177.760 175.378 2.382 RESID 15 (E): CA 56.320 56.320 57.066 -0.746 RESID 15 (E): CB 31.160 31.160 29.785 1.375 RESID 15 (E): H 7.610 7.610 8.008 -0.398 RESID 16 (V): N 123.960 123.960 124.789 -0.829 RESID 16 (V): HA 3.960 3.960 4.472 -0.512 RESID 16 (V): C 177.870 177.870 175.884 1.986 RESID 16 (V): CA 63.350 63.350 61.071 2.279 RESID 16 (V): CB 31.510 31.510 32.479 -0.969 RESID 16 (V): H 8.310 8.310 8.378 -0.068 RESID 17 (L): N 127.250 127.250 117.671 9.579 RESID 17 (L): HA 4.450 4.450 3.924 0.526 RESID 17 (L): C 177.600 177.600 175.452 2.148 RESID 17 (L): CA 53.030 53.030 55.327 -2.297 RESID 17 (L): CB 44.440 44.440 40.630 3.810 RESID 17 (L): H 8.000 8.000 7.384 0.616 RESID 18 (H): N 121.450 121.450 116.113 5.337 RESID 18 (H): HA 4.770 4.770 4.288 0.482 RESID 18 (H): C 176.690 176.690 175.339 1.351 RESID 18 (H): CA 54.670 54.670 54.086 0.584 RESID 18 (H): CB 30.380 30.380 28.309 2.071 RESID 18 (H): H 8.560 8.560 8.040 0.520 RESID 19 (I): HA 4.420 4.420 3.922 0.498 RESID 19 (I): C 175.600 175.600 176.946 -1.346 RESID 19 (I): CA 57.710 57.710 63.768 -6.058 RESID 19 (I): CB 40.530 40.530 38.191 2.340 RESID 20 (P): HA 4.060 4.060 4.143 -0.083 RESID 20 (P): C 178.800 178.800 179.452 -0.652 RESID 20 (P): CA 57.710 57.710 65.720 -8.010 RESID 20 (P): CB 40.530 40.530 30.864 9.666 RESID 21 (N): N 115.256 115.256 116.374 -1.118 RESID 21 (N): HA 4.290 4.290 4.533 -0.243 RESID 21 (N): C 176.710 176.710 177.024 -0.314 RESID 21 (N): CA 55.710 55.710 56.258 -0.548 RESID 21 (N): CB 37.750 37.750 38.483 -0.733 RESID 21 (N): H 8.820 8.820 7.962 0.858 RESID 22 (I): N 118.350 118.350 116.548 1.802 RESID 22 (I): HA 4.280 4.280 3.967 0.313 RESID 22 (I): C 179.210 179.210 177.202 2.008 RESID 22 (I): CA 62.390 62.390 62.511 -0.121 RESID 22 (I): CB 38.790 38.790 37.423 1.367 RESID 22 (I): H 8.120 8.120 7.767 0.353 RESID 23 (T): N 107.130 107.130 115.614 -8.484 RESID 23 (T): HA 4.760 4.760 4.071 0.689 RESID 23 (T): C 176.840 176.840 175.011 1.829 RESID 23 (T): CA 62.660 62.660 64.293 -1.633 RESID 23 (T): CB 67.950 67.950 68.949 -0.999 RESID 23 (T): H 8.250 8.250 7.879 0.371 RESID 24 (D): N 119.900 119.900 118.228 1.672 RESID 24 (D): HA 4.380 4.380 4.843 -0.463 RESID 24 (D): C 178.530 178.530 175.361 3.169 RESID 24 (D): CA 54.940 54.940 52.363 2.577 RESID 24 (D): CB 39.310 39.310 42.157 -2.847 RESID 24 (D): H 7.940 7.940 7.556 0.384 RESID 25 (N): HA 4.810 4.810 4.639 0.171 RESID 25 (N): C 176.490 176.490 175.439 1.051 RESID 25 (N): CA 49.900 49.900 55.151 -5.251 RESID 25 (N): CB 39.230 39.230 38.443 0.787 RESID 26 (P): HA 4.500 4.500 4.303 0.197 RESID 26 (P): C 179.560 179.560 177.674 1.886 RESID 26 (P): CA 63.530 63.530 63.011 0.519 RESID 26 (P): CB 32.290 32.290 30.516 1.774 RESID 27 (C): N 114.680 114.680 119.315 -4.635 RESID 27 (C): HA 4.550 4.550 5.320 -0.770 RESID 27 (C): C 175.810 175.810 173.588 2.222 RESID 27 (C): CA 54.760 54.760 58.294 -3.534 RESID 27 (C): CB 42.090 42.090 30.454 11.636 RESID 27 (C): H 8.380 8.380 7.875 0.505 RESID 28 (I): N 121.450 121.450 123.502 -2.052 RESID 28 (I): HA 4.790 4.790 4.461 0.329 RESID 28 (I): C 176.240 176.240 173.328 2.912 RESID 28 (I): CA 59.710 59.710 59.413 0.297 RESID 28 (I): CB 38.360 38.360 40.391 -2.031 RESID 28 (I): H 7.990 7.990 8.296 -0.306 RESID 29 (S): N 119.510 119.510 115.703 3.807 RESID 29 (S): HA 4.780 4.780 5.031 -0.251 RESID 29 (S): C 175.920 175.920 172.841 3.079 RESID 29 (S): CA 56.240 56.240 56.979 -0.739 RESID 29 (S): CB 65.520 65.520 65.812 -0.292 RESID 29 (S): H 8.300 8.300 8.428 -0.128 RESID 30 (C): N 121.260 121.260 122.104 -0.844 RESID 30 (C): HA 5.600 5.600 4.683 0.917 RESID 30 (C): C 174.960 174.960 173.189 1.771 RESID 30 (C): CA 55.020 55.020 57.859 -2.840 RESID 30 (C): CB 49.730 49.730 32.030 17.700 RESID 30 (C): H 9.400 9.400 8.283 1.117 RESID 31 (V): N 120.670 120.670 128.910 -8.240 RESID 31 (V): HA 4.920 4.920 4.500 0.420 RESID 31 (V): C 175.780 175.780 175.794 -0.014 RESID 31 (V): CA 58.750 58.750 63.452 -4.702 RESID 31 (V): CB 35.930 35.930 28.904 7.026 RESID 31 (V): H 8.780 8.780 8.983 -0.203 RESID 32 (C): N 123.190 123.190 123.603 -0.413 RESID 32 (C): HA 4.660 4.660 4.731 -0.071 RESID 32 (C): C 175.600 175.600 174.324 1.276 RESID 32 (C): CA 55.110 55.110 58.705 -3.595 RESID 32 (C): CB 41.380 41.380 29.765 11.615 RESID 32 (C): H 8.300 8.300 8.773 -0.473 RESID 33 (L): N 133.450 133.450 126.253 7.197 RESID 33 (L): HA 4.810 4.810 3.895 0.915 RESID 33 (L): C 178.770 178.770 175.778 2.992 RESID 33 (L): CA 53.810 53.810 55.891 -2.081 RESID 33 (L): CB 44.690 44.690 40.545 4.144 RESID 33 (L): H 9.170 9.170 9.004 0.166 RESID 34 (N): N 131.310 131.310 108.631 22.679 RESID 34 (N): HA 4.190 4.190 4.220 -0.030 RESID 34 (N): C 177.740 177.740 174.100 3.640 RESID 34 (N): CA 53.890 53.890 54.267 -0.377 RESID 34 (N): CB 36.880 36.880 36.688 0.192 RESID 34 (N): H 11.750 11.750 8.813 2.937 RESID 35 (Q): N 106.930 106.930 115.773 -8.843 RESID 35 (Q): HA 3.760 3.760 4.643 -0.883 RESID 35 (Q): C 177.610 177.610 173.729 3.881 RESID 35 (Q): CA 58.070 58.070 54.237 3.833 RESID 35 (Q): CB 26.320 26.320 33.238 -6.918 RESID 35 (Q): H 8.830 8.830 8.178 0.652 RESID 36 (K): N 120.290 120.290 120.439 -0.149 RESID 36 (K): HA 4.900 4.900 4.361 0.539 RESID 36 (K): C 177.100 177.100 176.089 1.011 RESID 36 (K): CA 54.120 54.120 55.937 -1.817 RESID 36 (K): CB 35.840 35.840 32.057 3.783 RESID 36 (K): H 7.740 7.740 8.343 -0.603 RESID 37 (A): N 122.800 122.800 129.323 -6.523 RESID 37 (A): HA 4.160 4.160 4.406 -0.246 RESID 37 (A): C 178.910 178.910 176.207 2.703 RESID 37 (A): CA 52.150 52.150 50.364 1.786 RESID 37 (A): CB 19.200 19.200 18.625 0.576 RESID 37 (A): H 8.250 8.250 8.899 -0.649 RESID 38 (E): N 126.480 126.480 121.794 4.686 RESID 38 (E): HA 4.700 4.700 5.445 -0.745 RESID 38 (E): C 178.730 178.730 176.645 2.085 RESID 38 (E): CA 55.120 55.120 54.118 1.002 RESID 38 (E): CB 30.690 30.690 29.655 1.035 RESID 38 (E): H 9.130 9.130 8.263 0.867 RESID 39 (C): N 126.290 126.290 120.886 5.404 RESID 39 (C): HA 5.710 5.710 4.832 0.878 RESID 39 (C): C 175.220 175.220 172.858 2.362 RESID 39 (C): CA 54.980 54.980 57.789 -2.809 RESID 39 (C): CB 47.000 47.000 31.598 15.402 RESID 39 (C): H 9.080 9.080 8.770 0.310 RESID 40 (K): N 120.670 120.670 120.323 0.347 RESID 40 (K): HA 4.670 4.670 4.598 0.072 RESID 40 (K): C 176.480 176.480 175.601 0.879 RESID 40 (K): CA 54.550 54.550 54.953 -0.403 RESID 40 (K): CB 36.020 36.020 35.048 0.972 RESID 40 (K): H 9.040 9.040 8.397 0.643 RESID 41 (Q): N 122.800 122.800 121.401 1.399 RESID 41 (Q): HA 4.980 4.980 4.389 0.591 RESID 41 (Q): C 177.600 177.600 174.732 2.868 RESID 41 (Q): CA 53.480 53.480 54.940 -1.460 RESID 41 (Q): CB 30.400 30.400 29.828 0.572 RESID 41 (Q): H 8.650 8.650 8.347 0.303 RESID 42 (E): N 129.770 129.770 123.986 5.784 RESID 42 (E): HA 4.070 4.070 4.587 -0.517 RESID 42 (E): C 176.940 176.940 176.063 0.877 RESID 42 (E): CA 56.610 56.610 55.200 1.410 RESID 42 (E): CB 30.520 30.520 31.635 -1.115 RESID 42 (E): H 9.010 9.010 8.525 0.485 RESID 43 (K): N 125.510 125.510 123.297 2.213 RESID 43 (K): HA 4.420 4.420 4.222 0.198 RESID 43 (K): C 178.530 178.530 176.996 1.534 RESID 43 (K): CA 54.550 54.550 55.488 -0.938 RESID 43 (K): CB 33.910 33.910 30.639 3.271 RESID 43 (K): H 8.480 8.480 8.987 -0.507 RESID 44 (C): N 123.770 123.770 120.764 3.006 RESID 44 (C): HA 4.560 4.560 4.483 0.077 RESID 44 (C): C 176.990 176.990 173.342 3.648 RESID 44 (C): CA 53.090 53.090 58.101 -5.011 RESID 44 (C): CB 37.900 37.900 27.387 10.513 RESID 44 (C): H 8.700 8.700 7.796 0.904 RESID 45 (A): HA 4.560 4.560 4.298 0.262 RESID 45 (A): C 177.700 177.700 175.569 2.131 RESID 45 (A): CA 50.000 50.000 51.998 -1.998 RESID 45 (A): CB 17.390 17.390 19.512 -2.122 RESID 46 (P): HA 4.310 4.310 4.739 -0.429 RESID 46 (P): C 179.070 179.070 176.570 2.500 RESID 46 (P): CA 62.570 62.570 60.744 1.826 RESID 46 (P): CB 31.850 31.850 32.785 -0.934 RESID 47 (L): N 123.190 123.190 119.768 3.422 RESID 47 (L): HA 4.250 4.250 4.080 0.170 RESID 47 (L): C 179.490 179.490 178.356 1.134 RESID 47 (L): CA 53.720 53.720 55.724 -2.004 RESID 47 (L): CB 42.350 42.350 42.020 0.330 RESID 47 (L): H 8.480 8.480 8.391 0.089 RESID 48 (A): N 124.930 124.930 124.636 0.294 RESID 48 (A): HA 4.130 4.130 3.959 0.171 RESID 48 (A): C 181.090 181.090 176.902 4.188 RESID 48 (A): CA 52.240 52.240 53.936 -1.696 RESID 48 (A): CB 19.180 19.180 18.924 0.256 RESID 48 (A): H 8.430 8.430 8.779 -0.349 RESID 49 (E): N 121.250 121.250 116.306 4.944 RESID 49 (E): HA 3.950 3.950 4.345 -0.395 RESID 49 (E): C 178.590 178.590 176.456 2.134 RESID 49 (E): CA 58.150 58.150 55.405 2.745 RESID 49 (E): CB 29.340 29.340 28.572 0.768 RESID 49 (E): H 8.740 8.740 8.146 0.594 RESID 50 (D): N 115.640 115.640 120.266 -4.626 RESID 50 (D): HA 4.450 4.450 4.416 0.034 RESID 50 (D): C 178.090 178.090 176.846 1.244 RESID 50 (D): CA 52.760 52.760 54.708 -1.948 RESID 50 (D): CB 39.400 39.400 41.550 -2.150 RESID 50 (D): H 8.170 8.170 8.443 -0.273 RESID 51 (C): N 118.930 118.930 116.423 2.507 RESID 51 (C): HA 4.280 4.280 4.374 -0.094 RESID 51 (C): C 177.290 177.290 172.915 4.375 RESID 51 (C): CA 57.620 57.620 59.371 -1.751 RESID 51 (C): CB 42.000 42.000 27.794 14.206 RESID 51 (C): H 7.420 7.420 8.366 -0.946 RESID 52 (A): N 131.890 131.890 114.300 17.590 RESID 52 (A): HA 4.190 4.190 4.649 -0.459 RESID 52 (A): CA 53.460 53.460 52.298 1.162 RESID 52 (A): CB 19.180 19.180 19.548 -0.368 RESID 52 (A): H 9.040 9.040 7.405 1.635 RESID 53 (L): N 120.480 120.480 118.408 2.072 RESID 53 (L): HA 4.400 4.400 4.291 0.109 RESID 53 (L): CA 54.670 54.670 56.791 -2.121 RESID 53 (L): CB 43.319 43.319 42.855 0.464 RESID 53 (L): H 7.680 7.680 8.552 -0.872 RESID 54 (V): HA 4.320 4.320 4.316 0.004 RESID 54 (V): C 178.340 178.340 175.135 3.205 RESID 54 (V): CA 61.620 61.620 61.188 0.432 RESID 54 (V): CB 32.550 32.550 31.839 0.711 RESID 55 (V): N 124.350 124.350 121.562 2.788 RESID 55 (V): HA 4.290 4.290 4.157 0.133 RESID 55 (V): C 176.710 176.710 175.500 1.210 RESID 55 (V): CA 60.660 60.660 62.728 -2.068 RESID 55 (V): CB 34.540 34.540 32.207 2.333 RESID 55 (V): H 8.880 8.880 7.992 0.888 RESID 56 (K): N 126.480 126.480 123.548 2.932 RESID 56 (K): HA 4.410 4.410 4.569 -0.159 RESID 56 (K): C 177.890 177.890 177.666 0.224 RESID 56 (K): CA 55.280 55.280 55.057 0.223 RESID 56 (K): CB 33.760 33.760 34.530 -0.770 RESID 56 (K): H 8.520 8.520 8.333 0.187 RESID 57 (Q): N 126.290 126.290 118.403 7.887 RESID 57 (Q): HA 4.310 4.310 4.173 0.137 RESID 57 (Q): C 178.280 178.280 176.158 2.122 RESID 57 (Q): CA 55.020 55.020 57.759 -2.739 RESID 57 (Q): CB 29.600 29.600 28.669 0.931 RESID 57 (Q): H 8.770 8.770 8.630 0.140 RESID 58 (T): N 120.090 120.090 114.765 5.325 RESID 58 (T): HA 3.950 3.950 4.434 -0.484 RESID 58 (T): C 178.060 178.060 173.223 4.837 RESID 58 (T): CA 64.480 64.480 61.683 2.797 RESID 58 (T): H 8.570 8.570 7.967 0.603 RESID 59 (G): N 114.680 114.680 108.562 6.118 RESID 59 (G): C 175.240 175.240 174.759 0.481 RESID 59 (G): CA 45.040 45.040 44.752 0.288 RESID 59 (G): H 8.960 8.960 7.438 1.522 RESID 60 (A): N 121.450 121.450 123.905 -2.455 RESID 60 (A): HA 4.490 4.490 4.101 0.389 RESID 60 (A): C 179.430 179.430 177.312 2.118 RESID 60 (A): CA 50.680 50.680 53.921 -3.241 RESID 60 (A): CB 20.750 20.750 17.698 3.052 RESID 60 (A): H 7.780 7.780 8.844 -1.064 RESID 61 (C): N 118.160 118.160 116.806 1.354 RESID 61 (C): HA 4.150 4.150 4.509 -0.359 RESID 61 (C): C 177.330 177.330 172.696 4.634 RESID 61 (C): CA 58.150 58.150 58.380 -0.230 RESID 61 (C): CB 41.830 41.830 29.366 12.464 RESID 61 (C): H 8.690 8.690 7.825 0.865 RESID 62 (C): N 115.360 115.360 122.543 -7.183 RESID 62 (C): HA 4.880 4.880 4.664 0.216 RESID 62 (C): C 177.510 177.510 174.108 3.402 RESID 62 (C): CA 52.510 52.510 58.011 -5.501 RESID 62 (C): CB 39.400 39.400 29.190 10.210 RESID 62 (C): H 8.310 8.310 8.478 -0.168 RESID 63 (E): N 122.610 122.610 125.364 -2.754 RESID 63 (E): HA 4.270 4.270 4.226 0.044 RESID 63 (E): C 177.380 177.380 175.369 2.011 RESID 63 (E): CA 56.410 56.410 57.782 -1.372 RESID 63 (E): CB 30.550 30.550 30.674 -0.124 RESID 63 (E): H 8.910 8.910 8.527 0.383 RESID 64 (K): N 118.930 118.930 116.798 2.132 RESID 64 (K): HA 4.550 4.550 4.627 -0.077 RESID 64 (K): C 176.490 176.490 174.891 1.599 RESID 64 (K): CA 54.530 54.530 56.670 -2.140 RESID 64 (K): CB 36.110 36.110 34.005 2.105 RESID 64 (K): H 8.610 8.610 8.609 0.001 RESID 65 (C): N 120.670 120.670 119.456 1.214 RESID 65 (C): HA 5.710 5.710 4.421 1.289 RESID 65 (C): C 177.430 177.430 174.131 3.299 RESID 65 (C): CA 55.940 55.940 58.843 -2.902 RESID 65 (C): CB 42.950 42.950 28.304 14.646 RESID 65 (C): H 8.870 8.870 8.632 0.238 N HA C CA CB H RESID 3 (I): -3.452 0.025 1.494 -0.339 -0.513 -0.042 RESID 4 (T): 2.772 -0.095 1.894 0.046 ----- 0.018 RESID 5 (G): 3.214 ----- 1.746 0.050 ----- 0.223 RESID 6 (T): -1.450 -0.212 3.464 0.700 -0.335 0.382 RESID 7 (E): -0.147 -0.204 2.324 0.411 -0.385 -0.063 RESID 8 (A): 0.759 -0.153 1.811 -0.008 -0.025 0.116 RESID 9 (S): -0.869 0.269 1.630 0.163 -2.350 -0.495 RESID 10 (C): -1.781 0.207 0.407 -5.160 17.400 -0.596 RESID 11 (E): -3.947 0.085 2.894 1.210 0.880 0.559 RESID 12 (N): -3.907 0.083 0.201 -1.521 -0.093 -0.240 RESID 13 (E): -3.641 -0.426 4.043 1.142 ----- -0.905 RESID 14 (G): 6.781 ----- 1.626 -0.012 ----- 1.353 RESID 15 (E): 2.089 0.045 2.382 -0.746 1.375 -0.398 RESID 16 (V): -0.829 -0.512 1.986 2.279 -0.969 -0.068 RESID 17 (L): 9.579 0.526 2.148 -2.297 3.810 0.616 RESID 18 (H): 5.337 0.482 1.351 0.584 2.071 0.520 RESID 19 (I): ----- 0.498 -1.346 -6.058 2.340 ----- RESID 20 (P): ----- -0.083 -0.652 -8.010 9.666 ----- RESID 21 (N): -1.118 -0.243 -0.314 -0.548 -0.733 0.858 RESID 22 (I): 1.802 0.313 2.008 -0.121 1.367 0.353 RESID 23 (T): -8.484 0.689 1.829 -1.633 -0.999 0.371 RESID 24 (D): 1.672 -0.463 3.169 2.577 -2.847 0.384 RESID 25 (N): ----- 0.171 1.051 -5.251 0.787 ----- RESID 26 (P): ----- 0.197 1.886 0.519 1.774 ----- RESID 27 (C): -4.635 -0.770 2.222 -3.534 11.636 0.505 RESID 28 (I): -2.052 0.329 2.912 0.297 -2.031 -0.306 RESID 29 (S): 3.807 -0.251 3.079 -0.739 -0.292 -0.128 RESID 30 (C): -0.844 0.917 1.771 -2.840 17.700 1.117 RESID 31 (V): -8.240 0.420 -0.014 -4.702 7.026 -0.203 RESID 32 (C): -0.413 -0.071 1.276 -3.595 11.615 -0.473 RESID 33 (L): 7.197 0.915 2.992 -2.081 4.144 0.166 RESID 34 (N): 22.679 -0.030 3.640 -0.377 0.192 2.937 RESID 35 (Q): -8.843 -0.883 3.881 3.833 -6.918 0.652 RESID 36 (K): -0.149 0.539 1.011 -1.817 3.783 -0.603 RESID 37 (A): -6.523 -0.246 2.703 1.786 0.576 -0.649 RESID 38 (E): 4.686 -0.745 2.085 1.002 1.035 0.867 RESID 39 (C): 5.404 0.878 2.362 -2.809 15.402 0.310 RESID 40 (K): 0.347 0.072 0.879 -0.403 0.972 0.643 RESID 41 (Q): 1.399 0.591 2.868 -1.460 0.572 0.303 RESID 42 (E): 5.784 -0.517 0.877 1.410 -1.115 0.485 RESID 43 (K): 2.213 0.198 1.534 -0.938 3.271 -0.507 RESID 44 (C): 3.006 0.077 3.648 -5.011 10.513 0.904 RESID 45 (A): ----- 0.262 2.131 -1.998 -2.122 ----- RESID 46 (P): ----- -0.429 2.500 1.826 -0.934 ----- RESID 47 (L): 3.422 0.170 1.134 -2.004 0.330 0.089 RESID 48 (A): 0.294 0.171 4.188 -1.696 0.256 -0.349 RESID 49 (E): 4.944 -0.395 2.134 2.745 0.768 0.594 RESID 50 (D): -4.626 0.034 1.244 -1.948 -2.150 -0.273 RESID 51 (C): 2.507 -0.094 4.375 -1.751 14.206 -0.946 RESID 52 (A): 17.590 -0.459 ----- 1.162 -0.368 1.635 RESID 53 (L): 2.072 0.109 ----- -2.121 0.464 -0.872 RESID 54 (V): ----- 0.004 3.205 0.432 0.711 ----- RESID 55 (V): 2.788 0.133 1.210 -2.068 2.333 0.888 RESID 56 (K): 2.932 -0.159 0.224 0.223 -0.770 0.187 RESID 57 (Q): 7.887 0.137 2.122 -2.739 0.931 0.140 RESID 58 (T): 5.325 -0.484 4.837 2.797 ----- 0.603 RESID 59 (G): 6.118 ----- 0.481 0.288 ----- 1.522 RESID 60 (A): -2.455 0.389 2.118 -3.241 3.052 -1.064 RESID 61 (C): 1.354 -0.359 4.634 -0.230 12.464 0.865 RESID 62 (C): -7.183 0.216 3.402 -5.501 10.210 -0.168 RESID 63 (E): -2.754 0.044 2.011 -1.372 -0.124 0.383 RESID 64 (K): 2.132 -0.077 1.599 -2.140 2.105 0.001 RESID 65 (C): 1.214 1.289 3.299 -2.902 14.646 0.238 DATA CS_STAT_INFO N RMS: 5.660 ppm Count: 57 Average Difference: -1.309 +/- 5.556 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 67 Average Difference: -0.043 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 2.413 ppm Count: 62 Average Difference: -2.050 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 2.548 ppm Count: 64 Average Difference: 1.013 +/- 2.356 ppm DATA CS_STAT_INFO CB RMS: 6.204 ppm Count: 58 Average Difference: -2.868 +/- 5.549 ppm DATA CS_STAT_INFO HN RMS: 0.759 ppm Count: 57 Average Difference: -0.244 +/- 0.725 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.770 123.770 124.112 -0.342 RESID 2 (L): HA 4.320 4.320 4.155 0.165 RESID 2 (L): C 178.720 178.720 177.921 0.799 RESID 2 (L): CA 54.670 54.670 56.896 -2.226 RESID 2 (L): CB 42.440 42.440 41.007 1.433 RESID 2 (L): H 8.050 8.050 8.794 -0.744 RESID 3 (I): N 122.420 122.420 116.268 6.152 RESID 3 (I): HA 4.210 4.210 4.234 -0.024 RESID 3 (I): C 178.250 178.250 177.180 1.070 RESID 3 (I): CA 60.400 60.400 61.274 -0.874 RESID 3 (I): CB 38.270 38.270 38.699 -0.429 RESID 3 (I): H 8.080 8.080 7.614 0.466 RESID 4 (T): N 117.190 117.190 115.993 1.197 RESID 4 (T): HA 4.300 4.300 4.023 0.277 RESID 4 (T): C 177.090 177.090 175.073 2.017 RESID 4 (T): CA 61.440 61.440 62.820 -1.380 RESID 4 (T): H 8.250 8.250 7.932 0.318 RESID 5 (G): N 110.030 110.030 109.521 0.509 RESID 5 (G): C 177.090 177.090 175.849 1.241 RESID 5 (G): CA 45.220 45.220 47.644 -2.424 RESID 5 (G): H 8.430 8.430 8.035 0.395 RESID 6 (T): N 113.900 113.900 115.075 -1.175 RESID 6 (T): HA 4.160 4.160 4.150 0.010 RESID 6 (T): C 177.130 177.130 173.369 3.761 RESID 6 (T): CA 62.660 62.660 62.949 -0.289 RESID 6 (T): CB 69.170 69.170 69.171 -0.001 RESID 6 (T): H 8.430 8.430 8.193 0.237 RESID 7 (E): N 122.220 122.220 126.753 -4.533 RESID 7 (E): HA 4.260 4.260 4.614 -0.354 RESID 7 (E): C 177.900 177.900 175.625 2.275 RESID 7 (E): CA 56.670 56.670 55.709 0.961 RESID 7 (E): CB 29.420 29.420 31.098 -1.678 RESID 7 (E): H 8.610 8.610 8.648 -0.038 RESID 8 (A): N 122.990 122.990 124.608 -1.618 RESID 8 (A): HA 4.260 4.260 5.068 -0.808 RESID 8 (A): C 179.120 179.120 177.740 1.380 RESID 8 (A): CA 52.070 52.070 50.347 1.723 RESID 8 (A): CB 19.530 19.530 20.840 -1.310 RESID 8 (A): H 7.910 7.910 8.363 -0.453 RESID 9 (S): N 114.870 114.870 117.304 -2.434 RESID 9 (S): HA 4.780 4.780 5.116 -0.336 RESID 9 (S): C 175.196 175.196 174.000 1.196 RESID 9 (S): CA 57.880 57.880 55.709 2.171 RESID 9 (S): CB 64.130 64.130 66.850 -2.720 RESID 9 (S): H 7.990 7.990 8.474 -0.484 RESID 10 (C): N 118.160 118.160 118.020 0.140 RESID 10 (C): HA 4.760 4.760 4.507 0.253 RESID 10 (C): C 175.254 175.254 174.424 0.830 RESID 10 (C): CA 54.240 54.240 59.476 -5.236 RESID 10 (C): CB 45.910 45.910 29.228 16.682 RESID 10 (C): H 7.950 7.950 8.558 -0.608 RESID 11 (E): N 117.380 117.380 119.277 -1.897 RESID 11 (E): HA 4.460 4.460 4.469 -0.009 RESID 11 (E): C 178.450 178.450 174.240 4.210 RESID 11 (E): CA 56.840 56.840 55.065 1.775 RESID 11 (E): CB 32.200 32.200 32.298 -0.098 RESID 11 (E): H 8.390 8.390 7.818 0.572 RESID 12 (N): N 119.320 119.320 117.280 2.040 RESID 12 (N): HA 4.870 4.870 4.820 0.050 RESID 12 (N): C 175.920 175.920 174.611 1.309 RESID 12 (N): CA 51.640 51.640 52.648 -1.008 RESID 12 (N): CB 37.660 37.660 40.153 -2.493 RESID 12 (N): H 8.430 8.430 8.488 -0.058 RESID 13 (E): N 124.740 124.740 126.031 -1.291 RESID 13 (E): HA 3.570 3.570 4.122 -0.552 RESID 13 (E): C 180.140 180.140 176.120 4.020 RESID 13 (E): CA 57.800 57.800 57.309 0.491 RESID 13 (E): H 8.290 8.290 8.824 -0.534 RESID 14 (G): N 114.870 114.870 107.358 7.512 RESID 14 (G): C 175.910 175.910 174.777 1.133 RESID 14 (G): CA 44.960 44.960 44.120 0.840 RESID 14 (G): H 9.480 9.480 8.088 1.392 RESID 15 (E): N 121.060 121.060 120.252 0.808 RESID 15 (E): HA 4.160 4.160 4.098 0.062 RESID 15 (E): C 177.760 177.760 174.723 3.037 RESID 15 (E): CA 56.320 56.320 57.660 -1.340 RESID 15 (E): CB 31.160 31.160 29.509 1.651 RESID 15 (E): H 7.610 7.610 7.979 -0.369 RESID 16 (V): N 123.960 123.960 126.605 -2.645 RESID 16 (V): HA 3.960 3.960 4.551 -0.591 RESID 16 (V): C 177.870 177.870 175.274 2.596 RESID 16 (V): CA 63.350 63.350 59.826 3.524 RESID 16 (V): CB 31.510 31.510 31.020 0.490 RESID 16 (V): H 8.310 8.310 8.809 -0.499 RESID 17 (L): N 127.250 127.250 123.121 4.129 RESID 17 (L): HA 4.450 4.450 4.305 0.145 RESID 17 (L): C 177.600 177.600 175.206 2.394 RESID 17 (L): CA 53.030 53.030 54.102 -1.072 RESID 17 (L): CB 44.440 44.440 42.603 1.837 RESID 17 (L): H 8.000 8.000 8.604 -0.604 RESID 18 (H): N 121.450 121.450 124.334 -2.884 RESID 18 (H): HA 4.770 4.770 4.815 -0.045 RESID 18 (H): C 176.690 176.690 173.933 2.757 RESID 18 (H): CA 54.670 54.670 52.268 2.402 RESID 18 (H): CB 30.380 30.380 32.917 -2.537 RESID 18 (H): H 8.560 8.560 8.725 -0.165 RESID 19 (I): HA 4.420 4.420 4.010 0.410 RESID 19 (I): C 175.600 175.600 176.971 -1.371 RESID 19 (I): CA 57.710 57.710 63.833 -6.123 RESID 19 (I): CB 40.530 40.530 38.376 2.155 RESID 20 (P): HA 4.060 4.060 4.127 -0.067 RESID 20 (P): C 178.800 178.800 178.547 0.253 RESID 20 (P): CA 57.710 57.710 65.492 -7.782 RESID 20 (P): CB 40.530 40.530 30.944 9.586 RESID 21 (N): N 115.256 115.256 115.675 -0.419 RESID 21 (N): HA 4.290 4.290 4.775 -0.485 RESID 21 (N): C 176.710 176.710 177.425 -0.715 RESID 21 (N): CA 55.710 55.710 54.473 1.237 RESID 21 (N): CB 37.750 37.750 38.227 -0.477 RESID 21 (N): H 8.820 8.820 7.789 1.031 RESID 22 (I): N 118.350 118.350 117.958 0.392 RESID 22 (I): HA 4.280 4.280 4.019 0.261 RESID 22 (I): C 179.210 179.210 177.124 2.086 RESID 22 (I): CA 62.390 62.390 62.791 -0.401 RESID 22 (I): CB 38.790 38.790 37.833 0.957 RESID 22 (I): H 8.120 8.120 8.149 -0.029 RESID 23 (T): N 107.130 107.130 115.846 -8.716 RESID 23 (T): HA 4.760 4.760 4.035 0.725 RESID 23 (T): C 176.840 176.840 174.723 2.117 RESID 23 (T): CA 62.660 62.660 64.215 -1.554 RESID 23 (T): CB 67.950 67.950 69.028 -1.078 RESID 23 (T): H 8.250 8.250 8.396 -0.146 RESID 24 (D): N 119.900 119.900 118.905 0.995 RESID 24 (D): HA 4.380 4.380 4.953 -0.573 RESID 24 (D): C 178.530 178.530 175.562 2.968 RESID 24 (D): CA 54.940 54.940 51.270 3.670 RESID 24 (D): CB 39.310 39.310 41.559 -2.249 RESID 24 (D): H 7.940 7.940 7.634 0.306 RESID 25 (N): HA 4.810 4.810 4.607 0.203 RESID 25 (N): C 176.490 176.490 175.079 1.411 RESID 25 (N): CA 49.900 49.900 55.047 -5.146 RESID 25 (N): CB 39.230 39.230 38.588 0.642 RESID 26 (P): HA 4.500 4.500 4.272 0.228 RESID 26 (P): C 179.560 179.560 177.560 2.000 RESID 26 (P): CA 63.530 63.530 63.795 -0.265 RESID 26 (P): CB 32.290 32.290 30.863 1.427 RESID 27 (C): N 114.680 114.680 118.971 -4.291 RESID 27 (C): HA 4.550 4.550 5.441 -0.891 RESID 27 (C): C 175.810 175.810 174.007 1.803 RESID 27 (C): CA 54.760 54.760 58.021 -3.261 RESID 27 (C): CB 42.090 42.090 29.748 12.342 RESID 27 (C): H 8.380 8.380 8.203 0.177 RESID 28 (I): N 121.450 121.450 125.648 -4.198 RESID 28 (I): HA 4.790 4.790 4.648 0.142 RESID 28 (I): C 176.240 176.240 174.351 1.889 RESID 28 (I): CA 59.710 59.710 59.752 -0.042 RESID 28 (I): CB 38.360 38.360 40.718 -2.358 RESID 28 (I): H 7.990 7.990 8.301 -0.311 RESID 29 (S): N 119.510 119.510 116.296 3.214 RESID 29 (S): HA 4.780 4.780 5.121 -0.341 RESID 29 (S): C 175.920 175.920 173.167 2.753 RESID 29 (S): CA 56.240 56.240 57.270 -1.030 RESID 29 (S): CB 65.520 65.520 65.699 -0.179 RESID 29 (S): H 8.300 8.300 8.924 -0.624 RESID 30 (C): N 121.260 121.260 121.789 -0.529 RESID 30 (C): HA 5.600 5.600 5.025 0.575 RESID 30 (C): C 174.960 174.960 173.584 1.376 RESID 30 (C): CA 55.020 55.020 56.555 -1.535 RESID 30 (C): CB 49.730 49.730 31.891 17.839 RESID 30 (C): H 9.400 9.400 9.311 0.089 RESID 31 (V): N 120.670 120.670 128.842 -8.172 RESID 31 (V): HA 4.920 4.920 4.029 0.891 RESID 31 (V): C 175.780 175.780 175.342 0.438 RESID 31 (V): CA 58.750 58.750 62.444 -3.694 RESID 31 (V): CB 35.930 35.930 29.068 6.862 RESID 31 (V): H 8.780 8.780 9.045 -0.265 RESID 32 (C): N 123.190 123.190 127.117 -3.927 RESID 32 (C): HA 4.660 4.660 4.767 -0.107 RESID 32 (C): C 175.600 175.600 174.044 1.556 RESID 32 (C): CA 55.110 55.110 59.106 -3.996 RESID 32 (C): CB 41.380 41.380 29.959 11.421 RESID 32 (C): H 8.300 8.300 9.465 -1.165 RESID 33 (L): N 133.450 133.450 127.046 6.404 RESID 33 (L): HA 4.810 4.810 3.972 0.838 RESID 33 (L): C 178.770 178.770 175.887 2.883 RESID 33 (L): CA 53.810 53.810 56.381 -2.571 RESID 33 (L): CB 44.690 44.690 40.331 4.359 RESID 33 (L): H 9.170 9.170 9.085 0.085 RESID 34 (N): N 131.310 131.310 107.670 23.640 RESID 34 (N): HA 4.190 4.190 4.250 -0.060 RESID 34 (N): C 177.740 177.740 174.278 3.462 RESID 34 (N): CA 53.890 53.890 54.523 -0.633 RESID 34 (N): CB 36.880 36.880 36.127 0.753 RESID 34 (N): H 11.750 11.750 8.714 3.036 RESID 35 (Q): N 106.930 106.930 117.237 -10.307 RESID 35 (Q): HA 3.760 3.760 5.228 -1.468 RESID 35 (Q): C 177.610 177.610 174.587 3.023 RESID 35 (Q): CA 58.070 58.070 54.110 3.960 RESID 35 (Q): CB 26.320 26.320 32.216 -5.896 RESID 35 (Q): H 8.830 8.830 8.153 0.677 RESID 36 (K): N 120.290 120.290 126.399 -6.109 RESID 36 (K): HA 4.900 4.900 4.173 0.727 RESID 36 (K): C 177.100 177.100 175.928 1.172 RESID 36 (K): CA 54.120 54.120 56.569 -2.449 RESID 36 (K): CB 35.840 35.840 31.463 4.377 RESID 36 (K): H 7.740 7.740 9.245 -1.505 RESID 37 (A): N 122.800 122.800 126.739 -3.939 RESID 37 (A): HA 4.160 4.160 4.225 -0.065 RESID 37 (A): C 178.910 178.910 176.541 2.369 RESID 37 (A): CA 52.150 52.150 51.639 0.511 RESID 37 (A): CB 19.200 19.200 18.926 0.274 RESID 37 (A): H 8.250 8.250 8.933 -0.683 RESID 38 (E): N 126.480 126.480 126.351 0.129 RESID 38 (E): HA 4.700 4.700 5.581 -0.881 RESID 38 (E): C 178.730 178.730 176.627 2.103 RESID 38 (E): CA 55.120 55.120 53.904 1.216 RESID 38 (E): CB 30.690 30.690 31.854 -1.164 RESID 38 (E): H 9.130 9.130 8.619 0.511 RESID 39 (C): N 126.290 126.290 118.689 7.601 RESID 39 (C): HA 5.710 5.710 4.784 0.926 RESID 39 (C): C 175.220 175.220 172.862 2.358 RESID 39 (C): CA 54.980 54.980 58.334 -3.354 RESID 39 (C): CB 47.000 47.000 31.481 15.519 RESID 39 (C): H 9.080 9.080 8.772 0.308 RESID 40 (K): N 120.670 120.670 123.629 -2.959 RESID 40 (K): HA 4.670 4.670 4.965 -0.295 RESID 40 (K): C 176.480 176.480 175.736 0.744 RESID 40 (K): CA 54.550 54.550 54.444 0.106 RESID 40 (K): CB 36.020 36.020 35.713 0.307 RESID 40 (K): H 9.040 9.040 8.508 0.532 RESID 41 (Q): N 122.800 122.800 124.647 -1.847 RESID 41 (Q): HA 4.980 4.980 4.430 0.550 RESID 41 (Q): C 177.600 177.600 174.354 3.246 RESID 41 (Q): CA 53.480 53.480 55.065 -1.585 RESID 41 (Q): CB 30.400 30.400 29.930 0.470 RESID 41 (Q): H 8.650 8.650 8.175 0.475 RESID 42 (E): N 129.770 129.770 124.651 5.119 RESID 42 (E): HA 4.070 4.070 4.516 -0.446 RESID 42 (E): C 176.940 176.940 175.481 1.459 RESID 42 (E): CA 56.610 56.610 55.551 1.058 RESID 42 (E): CB 30.520 30.520 31.023 -0.503 RESID 42 (E): H 9.010 9.010 8.474 0.536 RESID 43 (K): N 125.510 125.510 124.942 0.568 RESID 43 (K): HA 4.420 4.420 4.607 -0.187 RESID 43 (K): C 178.530 178.530 176.934 1.596 RESID 43 (K): CA 54.550 54.550 55.810 -1.260 RESID 43 (K): CB 33.910 33.910 32.205 1.705 RESID 43 (K): H 8.480 8.480 8.692 -0.212 RESID 44 (C): N 123.770 123.770 123.676 0.094 RESID 44 (C): HA 4.560 4.560 5.002 -0.442 RESID 44 (C): C 176.990 176.990 172.194 4.796 RESID 44 (C): CA 53.090 53.090 57.395 -4.305 RESID 44 (C): CB 37.900 37.900 27.792 10.108 RESID 44 (C): H 8.700 8.700 8.392 0.308 RESID 45 (A): HA 4.560 4.560 4.486 0.074 RESID 45 (A): C 177.700 177.700 176.105 1.595 RESID 45 (A): CA 50.000 50.000 51.875 -1.875 RESID 45 (A): CB 17.390 17.390 19.337 -1.947 RESID 46 (P): HA 4.310 4.310 4.839 -0.529 RESID 46 (P): C 179.070 179.070 176.772 2.298 RESID 46 (P): CA 62.570 62.570 60.902 1.668 RESID 46 (P): CB 31.850 31.850 32.371 -0.521 RESID 47 (L): N 123.190 123.190 120.219 2.971 RESID 47 (L): HA 4.250 4.250 4.091 0.159 RESID 47 (L): C 179.490 179.490 178.218 1.272 RESID 47 (L): CA 53.720 53.720 55.844 -2.124 RESID 47 (L): CB 42.350 42.350 42.158 0.192 RESID 47 (L): H 8.480 8.480 8.545 -0.065 RESID 48 (A): N 124.930 124.930 124.622 0.308 RESID 48 (A): HA 4.130 4.130 4.005 0.125 RESID 48 (A): C 181.090 181.090 176.939 4.151 RESID 48 (A): CA 52.240 52.240 53.856 -1.616 RESID 48 (A): CB 19.180 19.180 19.073 0.107 RESID 48 (A): H 8.430 8.430 8.746 -0.316 RESID 49 (E): N 121.250 121.250 115.636 5.614 RESID 49 (E): HA 3.950 3.950 4.428 -0.478 RESID 49 (E): C 178.590 178.590 176.536 2.054 RESID 49 (E): CA 58.150 58.150 55.252 2.898 RESID 49 (E): CB 29.340 29.340 27.919 1.421 RESID 49 (E): H 8.740 8.740 8.040 0.700 RESID 50 (D): N 115.640 115.640 118.621 -2.981 RESID 50 (D): HA 4.450 4.450 4.480 -0.030 RESID 50 (D): C 178.090 178.090 176.900 1.190 RESID 50 (D): CA 52.760 52.760 55.131 -2.371 RESID 50 (D): CB 39.400 39.400 41.170 -1.770 RESID 50 (D): H 8.170 8.170 8.107 0.063 RESID 51 (C): N 118.930 118.930 117.345 1.585 RESID 51 (C): HA 4.280 4.280 4.509 -0.229 RESID 51 (C): C 177.290 177.290 172.490 4.800 RESID 51 (C): CA 57.620 57.620 59.433 -1.813 RESID 51 (C): CB 42.000 42.000 28.480 13.520 RESID 51 (C): H 7.420 7.420 8.038 -0.618 RESID 52 (A): N 131.890 131.890 113.658 18.232 RESID 52 (A): HA 4.190 4.190 4.651 -0.461 RESID 52 (A): CA 53.460 53.460 52.011 1.449 RESID 52 (A): CB 19.180 19.180 19.275 -0.095 RESID 52 (A): H 9.040 9.040 7.720 1.320 RESID 53 (L): N 120.480 120.480 117.732 2.748 RESID 53 (L): HA 4.400 4.400 4.304 0.096 RESID 53 (L): CA 54.670 54.670 55.862 -1.192 RESID 53 (L): CB 43.319 43.319 42.727 0.592 RESID 53 (L): H 7.680 7.680 8.361 -0.681 RESID 54 (V): HA 4.320 4.320 4.334 -0.014 RESID 54 (V): C 178.340 178.340 175.022 3.318 RESID 54 (V): CA 61.620 61.620 61.363 0.257 RESID 54 (V): CB 32.550 32.550 32.196 0.354 RESID 55 (V): N 124.350 124.350 120.911 3.439 RESID 55 (V): HA 4.290 4.290 4.027 0.263 RESID 55 (V): C 176.710 176.710 175.760 0.950 RESID 55 (V): CA 60.660 60.660 62.817 -2.157 RESID 55 (V): CB 34.540 34.540 32.181 2.360 RESID 55 (V): H 8.880 8.880 7.901 0.979 RESID 56 (K): N 126.480 126.480 125.649 0.831 RESID 56 (K): HA 4.410 4.410 4.576 -0.166 RESID 56 (K): C 177.890 177.890 178.217 -0.327 RESID 56 (K): CA 55.280 55.280 55.338 -0.058 RESID 56 (K): CB 33.760 33.760 33.687 0.073 RESID 56 (K): H 8.520 8.520 8.717 -0.197 RESID 57 (Q): N 126.290 126.290 121.447 4.843 RESID 57 (Q): HA 4.310 4.310 4.120 0.190 RESID 57 (Q): C 178.280 178.280 176.615 1.665 RESID 57 (Q): CA 55.020 55.020 58.064 -3.044 RESID 57 (Q): CB 29.600 29.600 28.847 0.753 RESID 57 (Q): H 8.770 8.770 8.677 0.093 RESID 58 (T): N 120.090 120.090 114.089 6.001 RESID 58 (T): HA 3.950 3.950 4.546 -0.596 RESID 58 (T): C 178.060 178.060 172.506 5.554 RESID 58 (T): CA 64.480 64.480 61.874 2.606 RESID 58 (T): H 8.570 8.570 7.772 0.798 RESID 59 (G): N 114.680 114.680 109.677 5.003 RESID 59 (G): C 175.240 175.240 174.269 0.971 RESID 59 (G): CA 45.040 45.040 43.769 1.271 RESID 59 (G): H 8.960 8.960 7.684 1.276 RESID 60 (A): N 121.450 121.450 124.638 -3.188 RESID 60 (A): HA 4.490 4.490 4.232 0.258 RESID 60 (A): C 179.430 179.430 177.468 1.962 RESID 60 (A): CA 50.680 50.680 53.464 -2.784 RESID 60 (A): CB 20.750 20.750 18.432 2.318 RESID 60 (A): H 7.780 7.780 8.702 -0.922 RESID 61 (C): N 118.160 118.160 119.799 -1.639 RESID 61 (C): HA 4.150 4.150 4.664 -0.514 RESID 61 (C): C 177.330 177.330 173.094 4.236 RESID 61 (C): CA 58.150 58.150 57.138 1.012 RESID 61 (C): CB 41.830 41.830 29.699 12.131 RESID 61 (C): H 8.690 8.690 7.618 1.072 RESID 62 (C): N 115.360 115.360 122.602 -7.242 RESID 62 (C): HA 4.880 4.880 4.600 0.280 RESID 62 (C): C 177.510 177.510 173.753 3.757 RESID 62 (C): CA 52.510 52.510 58.707 -6.197 RESID 62 (C): CB 39.400 39.400 30.637 8.763 RESID 62 (C): H 8.310 8.310 8.582 -0.272 RESID 63 (E): N 122.610 122.610 123.691 -1.081 RESID 63 (E): HA 4.270 4.270 4.204 0.066 RESID 63 (E): C 177.380 177.380 175.458 1.922 RESID 63 (E): CA 56.410 56.410 57.887 -1.477 RESID 63 (E): CB 30.550 30.550 30.146 0.404 RESID 63 (E): H 8.910 8.910 8.465 0.445 RESID 64 (K): N 118.930 118.930 117.178 1.752 RESID 64 (K): HA 4.550 4.550 4.452 0.098 RESID 64 (K): C 176.490 176.490 174.230 2.260 RESID 64 (K): CA 54.530 54.530 56.614 -2.083 RESID 64 (K): CB 36.110 36.110 33.934 2.176 RESID 64 (K): H 8.610 8.610 8.130 0.480 RESID 65 (C): N 120.670 120.670 120.407 0.263 RESID 65 (C): HA 5.710 5.710 4.456 1.254 RESID 65 (C): C 177.430 177.430 174.271 3.159 RESID 65 (C): CA 55.940 55.940 59.076 -3.136 RESID 65 (C): CB 42.950 42.950 28.425 14.525 RESID 65 (C): H 8.870 8.870 8.351 0.519 N HA C CA CB H RESID 3 (I): 6.152 -0.024 1.070 -0.874 -0.429 0.466 RESID 4 (T): 1.197 0.277 2.017 -1.380 ----- 0.318 RESID 5 (G): 0.509 ----- 1.241 -2.424 ----- 0.395 RESID 6 (T): -1.175 0.010 3.761 -0.289 -0.001 0.237 RESID 7 (E): -4.533 -0.354 2.275 0.961 -1.678 -0.038 RESID 8 (A): -1.618 -0.808 1.380 1.723 -1.310 -0.453 RESID 9 (S): -2.434 -0.336 1.196 2.171 -2.720 -0.484 RESID 10 (C): 0.140 0.253 0.830 -5.236 16.682 -0.608 RESID 11 (E): -1.897 -0.009 4.210 1.775 -0.098 0.572 RESID 12 (N): 2.040 0.050 1.309 -1.008 -2.493 -0.058 RESID 13 (E): -1.291 -0.552 4.020 0.491 ----- -0.534 RESID 14 (G): 7.512 ----- 1.133 0.840 ----- 1.392 RESID 15 (E): 0.808 0.062 3.037 -1.340 1.651 -0.369 RESID 16 (V): -2.645 -0.591 2.596 3.524 0.490 -0.499 RESID 17 (L): 4.129 0.145 2.394 -1.072 1.837 -0.604 RESID 18 (H): -2.884 -0.045 2.757 2.402 -2.537 -0.165 RESID 19 (I): ----- 0.410 -1.371 -6.123 2.155 ----- RESID 20 (P): ----- -0.067 0.253 -7.782 9.586 ----- RESID 21 (N): -0.419 -0.485 -0.715 1.237 -0.477 1.031 RESID 22 (I): 0.392 0.261 2.086 -0.401 0.957 -0.029 RESID 23 (T): -8.716 0.725 2.117 -1.554 -1.078 -0.146 RESID 24 (D): 0.995 -0.573 2.968 3.670 -2.249 0.306 RESID 25 (N): ----- 0.203 1.411 -5.146 0.642 ----- RESID 26 (P): ----- 0.228 2.000 -0.265 1.427 ----- RESID 27 (C): -4.291 -0.891 1.803 -3.261 12.342 0.177 RESID 28 (I): -4.198 0.142 1.889 -0.042 -2.358 -0.311 RESID 29 (S): 3.214 -0.341 2.753 -1.030 -0.179 -0.624 RESID 30 (C): -0.529 0.575 1.376 -1.535 17.839 0.089 RESID 31 (V): -8.172 0.891 0.438 -3.694 6.862 -0.265 RESID 32 (C): -3.927 -0.107 1.556 -3.996 11.421 -1.165 RESID 33 (L): 6.404 0.838 2.883 -2.571 4.359 0.085 RESID 34 (N): 23.640 -0.060 3.462 -0.633 0.753 3.036 RESID 35 (Q): -10.307 -1.468 3.023 3.960 -5.896 0.677 RESID 36 (K): -6.109 0.727 1.172 -2.449 4.377 -1.505 RESID 37 (A): -3.939 -0.065 2.369 0.511 0.274 -0.683 RESID 38 (E): 0.129 -0.881 2.103 1.216 -1.164 0.511 RESID 39 (C): 7.601 0.926 2.358 -3.354 15.519 0.308 RESID 40 (K): -2.959 -0.295 0.744 0.106 0.307 0.532 RESID 41 (Q): -1.847 0.550 3.246 -1.585 0.470 0.475 RESID 42 (E): 5.119 -0.446 1.459 1.058 -0.503 0.536 RESID 43 (K): 0.568 -0.187 1.596 -1.260 1.705 -0.212 RESID 44 (C): 0.094 -0.442 4.796 -4.305 10.108 0.308 RESID 45 (A): ----- 0.074 1.595 -1.875 -1.947 ----- RESID 46 (P): ----- -0.529 2.298 1.668 -0.521 ----- RESID 47 (L): 2.971 0.159 1.272 -2.124 0.192 -0.065 RESID 48 (A): 0.308 0.125 4.151 -1.616 0.107 -0.316 RESID 49 (E): 5.614 -0.478 2.054 2.898 1.421 0.700 RESID 50 (D): -2.981 -0.030 1.190 -2.371 -1.770 0.063 RESID 51 (C): 1.585 -0.229 4.800 -1.813 13.520 -0.618 RESID 52 (A): 18.232 -0.461 ----- 1.449 -0.095 1.320 RESID 53 (L): 2.748 0.096 ----- -1.192 0.592 -0.681 RESID 54 (V): ----- -0.014 3.318 0.257 0.354 ----- RESID 55 (V): 3.439 0.263 0.950 -2.157 2.360 0.979 RESID 56 (K): 0.831 -0.166 -0.327 -0.058 0.073 -0.197 RESID 57 (Q): 4.843 0.190 1.665 -3.044 0.753 0.093 RESID 58 (T): 6.001 -0.596 5.554 2.606 ----- 0.798 RESID 59 (G): 5.003 ----- 0.971 1.271 ----- 1.276 RESID 60 (A): -3.188 0.258 1.962 -2.784 2.318 -0.922 RESID 61 (C): -1.639 -0.514 4.236 1.012 12.131 1.072 RESID 62 (C): -7.242 0.280 3.757 -6.197 8.763 -0.272 RESID 63 (E): -1.081 0.066 1.922 -1.477 0.404 0.445 RESID 64 (K): 1.752 0.098 2.260 -2.083 2.176 0.480 RESID 65 (C): 0.263 1.254 3.159 -3.136 14.525 0.519 DATA CS_STAT_INFO N RMS: 5.602 ppm Count: 57 Average Difference: -0.594 +/- 5.620 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 67 Average Difference: 0.034 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 2.488 ppm Count: 62 Average Difference: -2.106 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 2.644 ppm Count: 64 Average Difference: 0.968 +/- 2.480 ppm DATA CS_STAT_INFO CB RMS: 6.070 ppm Count: 58 Average Difference: -2.644 +/- 5.511 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 57 Average Difference: -0.116 +/- 0.738 ppm