REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h6a_1_A DATA FIRST_RESID 988 DATA SEQUENCE MRDVVSFEQP EFSVSRGDQV ARIPVIRRVL DGGKSQVSYR TQDGTAQGNR DATA SEQUENCE DYIPVEGELL FQPGEAWKEL QVKLLELXXX XXXXXXRQVR RFHVQLSNPK DATA SEQUENCE FGAHLGQPHS TTIIIRDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 988 M HA 0.000 4.245 4.480 -0.392 0.000 0.227 988 M C 0.000 176.218 176.300 -0.137 0.000 1.140 988 M CA 0.000 55.125 55.300 -0.291 0.000 0.988 988 M CB 0.000 32.358 32.600 -0.403 0.000 1.302 989 R N 0.251 120.714 120.500 -0.062 0.000 2.856 989 R HA 0.235 4.642 4.340 -0.002 -0.069 0.258 989 R C -0.913 175.446 176.300 0.098 0.000 1.066 989 R CA -1.165 54.949 56.100 0.023 0.000 1.045 989 R CB 2.134 32.455 30.300 0.036 0.000 1.178 989 R HN 0.176 8.410 8.270 -0.061 0.000 0.499 990 D N -2.782 117.639 120.400 0.036 0.000 2.697 990 D HA -0.385 4.280 4.640 -0.057 -0.059 0.238 990 D C -1.007 175.283 176.300 -0.017 0.000 1.152 990 D CA 1.512 55.508 54.000 -0.007 0.000 0.666 990 D CB -1.821 38.986 40.800 0.011 0.000 1.037 990 D HN 0.053 8.320 8.370 0.012 0.111 0.423 991 V N -1.380 118.520 119.914 -0.024 0.000 2.408 991 V HA 0.065 4.386 4.120 0.037 -0.179 0.267 991 V C -0.442 175.602 176.094 -0.083 0.000 1.047 991 V CA 0.133 62.425 62.300 -0.012 0.000 0.937 991 V CB 0.524 32.347 31.823 -0.001 0.000 0.999 991 V HN -0.339 7.833 8.190 -0.030 0.000 0.472 992 V N 9.358 129.215 119.914 -0.094 0.000 2.459 992 V HA 0.787 5.000 4.120 -0.195 -0.210 0.295 992 V C -0.724 175.324 176.094 -0.077 0.000 1.029 992 V CA -1.522 60.686 62.300 -0.154 0.000 0.874 992 V CB 1.551 33.244 31.823 -0.217 0.000 0.985 992 V HN 0.841 8.999 8.190 -0.054 0.000 0.438 993 S N 4.780 120.435 115.700 -0.075 0.000 2.625 993 S HA 0.418 4.841 4.470 -0.078 0.000 0.271 993 S C -1.127 173.415 174.600 -0.097 0.000 1.161 993 S CA -1.437 56.729 58.200 -0.056 0.000 0.820 993 S CB 2.914 66.141 63.200 0.046 0.000 1.137 993 S HN 0.254 8.523 8.310 -0.068 0.000 0.470 994 F N -0.787 119.251 119.950 0.147 0.000 2.410 994 F HA 0.034 4.814 4.527 0.198 -0.135 0.334 994 F C 1.049 176.955 175.800 0.177 0.000 1.134 994 F CA 1.627 59.740 58.000 0.188 0.000 1.227 994 F CB 0.869 40.001 39.000 0.220 0.000 1.194 994 F HN -0.010 8.341 8.300 0.084 0.000 0.571 995 E N 0.793 121.270 120.200 0.462 0.000 2.110 995 E HA -0.256 4.221 4.350 0.211 0.000 0.193 995 E C -0.250 176.455 176.600 0.175 0.000 0.988 995 E CA 1.988 58.571 56.400 0.305 0.000 0.804 995 E CB 1.041 30.952 29.700 0.352 0.000 0.745 995 E HN -0.044 8.656 8.360 0.566 0.000 0.458 996 Q N -5.937 113.930 119.800 0.111 0.000 2.456 996 Q HA 0.281 4.534 4.340 -0.146 0.000 0.284 996 Q C -2.603 173.235 176.000 -0.269 0.000 1.061 996 Q CA -2.218 53.436 55.803 -0.248 0.000 0.799 996 Q CB 2.173 30.484 28.738 -0.712 0.000 1.445 996 Q HN -0.365 8.091 8.270 0.310 0.000 0.411 997 P HA 0.011 4.357 4.420 -0.123 0.000 0.229 997 P C -1.091 176.045 177.300 -0.273 0.000 1.160 997 P CA 0.582 63.567 63.100 -0.190 0.000 0.777 997 P CB 0.816 32.435 31.700 -0.134 0.000 0.814 998 E N -3.685 116.246 120.200 -0.448 0.000 2.331 998 E HA 0.624 5.004 4.350 -0.305 -0.214 0.275 998 E C -1.207 174.962 176.600 -0.718 0.000 0.895 998 E CA -1.217 54.934 56.400 -0.415 0.000 0.753 998 E CB 3.987 33.527 29.700 -0.266 0.000 1.216 998 E HN -0.573 7.430 8.360 -0.542 0.031 0.434 999 F N 1.269 121.112 119.950 -0.178 0.000 2.576 999 F HA 0.344 4.807 4.527 -0.106 0.000 0.313 999 F C -1.443 174.266 175.800 -0.151 0.000 1.078 999 F CA -1.136 56.778 58.000 -0.143 0.000 0.921 999 F CB 4.356 43.268 39.000 -0.148 0.000 1.232 999 F HN 0.334 8.582 8.300 -0.087 0.000 0.459 1000 S N 3.132 118.877 115.700 0.075 0.000 2.454 1000 S HA 0.831 5.456 4.470 -0.019 -0.167 0.306 1000 S C -1.163 173.456 174.600 0.031 0.000 1.100 1000 S CA -1.727 56.481 58.200 0.013 0.000 1.087 1000 S CB 0.883 64.078 63.200 -0.009 0.000 1.019 1000 S HN 0.134 8.504 8.310 0.100 0.000 0.480 1001 V N 1.171 121.092 119.914 0.012 0.000 3.040 1001 V HA 0.542 4.677 4.120 0.026 0.000 0.312 1001 V C -2.294 173.814 176.094 0.024 0.000 1.115 1001 V CA -2.615 59.698 62.300 0.023 0.000 0.998 1001 V CB 3.706 35.546 31.823 0.029 0.000 1.042 1001 V HN 0.647 8.836 8.190 -0.003 0.000 0.433 1002 S N 0.344 116.060 115.700 0.027 0.000 2.525 1002 S HA 0.439 5.096 4.470 0.025 -0.172 0.278 1002 S C 1.379 176.002 174.600 0.038 0.000 1.234 1002 S CA -2.021 56.196 58.200 0.028 0.000 1.058 1002 S CB 1.722 64.936 63.200 0.022 0.000 0.983 1002 S HN -0.092 8.465 8.310 0.027 -0.232 0.495 1003 R N 8.138 128.663 120.500 0.041 0.000 2.170 1003 R HA -0.289 4.090 4.340 0.064 0.000 0.242 1003 R C 1.665 177.990 176.300 0.042 0.000 1.145 1003 R CA 2.984 59.114 56.100 0.050 0.000 0.984 1003 R CB 0.017 30.343 30.300 0.044 0.000 0.869 1003 R HN 0.444 8.736 8.270 0.036 0.000 0.455 1004 G N -3.125 105.694 108.800 0.032 0.000 2.920 1004 G HA2 -0.066 3.910 3.960 0.026 0.000 0.208 1004 G HA3 -0.066 3.908 3.960 0.023 0.000 0.208 1004 G C 0.166 175.082 174.900 0.027 0.000 1.159 1004 G CA 0.319 45.435 45.100 0.027 0.000 0.784 1004 G HN -0.564 7.710 8.290 0.029 0.034 0.535 1005 D N 0.584 121.003 120.400 0.031 0.000 2.348 1005 D HA 0.055 4.710 4.640 0.025 0.000 0.216 1005 D C 0.187 176.506 176.300 0.032 0.000 0.970 1005 D CA 0.924 54.942 54.000 0.029 0.000 0.889 1005 D CB 0.118 40.937 40.800 0.031 0.000 0.912 1005 D HN -0.516 7.712 8.370 0.035 0.163 0.524 1006 Q N -6.582 113.240 119.800 0.037 0.000 2.261 1006 Q HA -0.411 3.951 4.340 0.037 0.000 0.155 1006 Q C -1.436 174.591 176.000 0.044 0.000 0.598 1006 Q CA 1.967 57.792 55.803 0.036 0.000 1.376 1006 Q CB -0.735 28.019 28.738 0.027 0.000 1.356 1006 Q HN -0.449 7.805 8.270 0.040 0.040 0.947 1007 V N -3.532 116.411 119.914 0.048 0.000 2.969 1007 V HA 0.339 4.659 4.120 0.066 -0.160 0.304 1007 V C -2.465 173.662 176.094 0.056 0.000 1.192 1007 V CA -2.531 59.801 62.300 0.054 0.000 0.962 1007 V CB 3.202 35.048 31.823 0.040 0.000 1.045 1007 V HN -0.648 7.466 8.190 0.044 0.102 0.428 1008 A N 7.806 130.672 122.820 0.076 0.000 2.260 1008 A HA 0.400 4.733 4.320 0.021 0.000 0.308 1008 A C -1.430 176.151 177.584 -0.005 0.000 1.254 1008 A CA -1.129 50.934 52.037 0.044 0.000 0.874 1008 A CB 1.526 20.588 19.000 0.104 0.000 1.153 1008 A HN 0.841 9.053 8.150 0.102 0.000 0.527 1009 R N 3.272 123.739 120.500 -0.056 0.000 2.229 1009 R HA 0.561 5.061 4.340 -0.048 -0.188 0.328 1009 R C -0.571 175.590 176.300 -0.232 0.000 1.009 1009 R CA -0.655 55.396 56.100 -0.082 0.000 0.864 1009 R CB 1.308 31.583 30.300 -0.041 0.000 1.085 1009 R HN 0.385 8.621 8.270 -0.056 0.000 0.453 1010 I N 4.656 125.091 120.570 -0.224 0.000 2.448 1010 I HA 0.510 4.169 4.170 -0.852 0.000 0.281 1010 I C -2.505 173.515 176.117 -0.162 0.000 1.027 1010 I CA -3.248 57.799 61.300 -0.422 0.000 1.111 1010 I CB 3.022 40.857 38.000 -0.275 0.000 1.236 1010 I HN 0.664 8.801 8.210 -0.121 0.000 0.452 1011 P HA 0.425 5.119 4.420 0.167 -0.174 0.280 1011 P C -1.166 176.291 177.300 0.262 0.000 1.244 1011 P CA -1.000 62.172 63.100 0.120 0.000 0.784 1011 P CB 0.500 32.274 31.700 0.123 0.000 0.913 1012 V N 2.835 122.898 119.914 0.248 0.000 2.487 1012 V HA 0.595 4.953 4.120 0.148 -0.150 0.298 1012 V C -0.808 175.458 176.094 0.287 0.000 1.028 1012 V CA -1.463 60.951 62.300 0.190 0.000 0.860 1012 V CB 2.893 34.763 31.823 0.078 0.000 0.991 1012 V HN 0.342 8.687 8.190 0.259 0.000 0.427 1013 I N 0.574 121.266 120.570 0.203 0.000 2.648 1013 I HA 0.801 5.309 4.170 0.325 -0.143 0.304 1013 I C -2.321 173.812 176.117 0.028 0.000 1.009 1013 I CA -3.143 58.278 61.300 0.202 0.000 1.114 1013 I CB 3.768 41.857 38.000 0.149 0.000 1.293 1013 I HN 0.585 8.876 8.210 0.135 0.000 0.449 1014 R N 3.007 123.485 120.500 -0.037 0.000 2.480 1014 R HA 0.634 5.021 4.340 -0.265 -0.205 0.306 1014 R C -1.032 175.220 176.300 -0.080 0.000 0.958 1014 R CA -1.408 54.547 56.100 -0.241 0.000 0.861 1014 R CB 3.229 33.151 30.300 -0.630 0.000 1.171 1014 R HN 0.114 8.328 8.270 0.084 0.107 0.445 1015 R N 4.876 125.336 120.500 -0.066 0.000 2.828 1015 R HA 0.289 4.627 4.340 -0.003 0.000 0.264 1015 R C -0.629 175.657 176.300 -0.024 0.000 1.022 1015 R CA -1.637 54.451 56.100 -0.021 0.000 1.021 1015 R CB 2.439 32.735 30.300 -0.008 0.000 1.163 1015 R HN 0.344 8.564 8.270 -0.083 0.000 0.494 1016 V N -1.565 118.345 119.914 -0.008 0.000 5.949 1016 V HA -0.390 3.730 4.120 -0.001 0.000 0.287 1016 V C -1.556 174.536 176.094 -0.004 0.000 0.603 1016 V CA 0.054 62.351 62.300 -0.005 0.000 0.608 1016 V CB -1.643 30.174 31.823 -0.011 0.000 0.259 1016 V HN 0.503 8.693 8.190 -0.001 0.000 0.742 1017 L N 0.871 122.094 121.223 -0.000 0.000 2.455 1017 L HA -0.075 4.483 4.340 -0.007 -0.222 0.272 1017 L C 0.962 177.839 176.870 0.011 0.000 1.174 1017 L CA 0.509 55.351 54.840 0.002 0.000 0.869 1017 L CB -0.021 42.044 42.059 0.011 0.000 1.130 1017 L HN -0.238 7.994 8.230 0.004 0.000 0.474 1018 D N 2.097 122.506 120.400 0.015 0.000 2.327 1018 D HA 0.059 4.709 4.640 0.017 0.000 0.205 1018 D C 0.826 177.136 176.300 0.018 0.000 0.989 1018 D CA -0.069 53.943 54.000 0.020 0.000 0.873 1018 D CB 0.855 41.673 40.800 0.030 0.000 0.955 1018 D HN 0.090 8.725 8.370 0.015 -0.256 0.515 1019 G N -2.184 106.626 108.800 0.018 0.000 2.227 1019 G HA2 -0.145 3.825 3.960 0.017 0.000 0.168 1019 G HA3 -0.145 3.823 3.960 0.013 0.000 0.168 1019 G C -0.356 174.552 174.900 0.013 0.000 1.006 1019 G CA -0.189 44.920 45.100 0.015 0.000 0.684 1019 G HN -0.018 8.283 8.290 0.019 0.000 0.489 1020 G N -0.422 108.388 108.800 0.016 0.000 3.075 1020 G HA2 0.306 4.263 3.960 -0.004 0.000 0.253 1020 G HA3 0.306 4.269 3.960 0.005 0.000 0.253 1020 G C -1.852 173.059 174.900 0.019 0.000 1.353 1020 G CA -1.036 44.068 45.100 0.007 0.000 1.051 1020 G HN -0.268 8.034 8.290 0.021 0.000 0.553 1021 K N -2.834 117.563 120.400 -0.004 0.000 2.126 1021 K HA 0.498 5.025 4.320 0.063 -0.169 0.257 1021 K C -0.861 175.813 176.600 0.123 0.000 1.007 1021 K CA -0.422 55.880 56.287 0.025 0.000 0.928 1021 K CB 1.594 34.036 32.500 -0.097 0.000 1.013 1021 K HN 0.066 8.290 8.250 -0.042 0.000 0.473 1022 S N -0.639 115.197 115.700 0.226 0.000 2.546 1022 S HA 0.420 5.077 4.470 0.311 0.000 0.274 1022 S C -2.209 172.633 174.600 0.403 0.000 1.121 1022 S CA -1.527 56.839 58.200 0.276 0.000 0.887 1022 S CB 4.182 67.429 63.200 0.078 0.000 1.094 1022 S HN -0.199 8.263 8.310 0.253 0.000 0.474 1023 Q N 2.822 122.823 119.800 0.336 0.000 2.359 1023 Q HA 1.002 5.773 4.340 0.339 -0.227 0.274 1023 Q C -2.055 174.019 176.000 0.123 0.000 1.074 1023 Q CA -1.587 54.376 55.803 0.266 0.000 0.810 1023 Q CB 4.476 33.370 28.738 0.260 0.000 1.342 1023 Q HN -0.123 8.291 8.270 0.240 0.000 0.427 1024 V N -1.255 118.759 119.914 0.166 0.000 3.040 1024 V HA 0.722 5.017 4.120 0.040 -0.151 0.312 1024 V C -1.812 174.366 176.094 0.139 0.000 1.115 1024 V CA -3.260 59.103 62.300 0.104 0.000 0.998 1024 V CB 3.550 35.437 31.823 0.107 0.000 1.042 1024 V HN 0.030 8.358 8.190 0.230 0.000 0.433 1025 S N 1.078 116.844 115.700 0.110 0.000 2.617 1025 S HA 0.708 5.408 4.470 0.165 -0.131 0.283 1025 S C -0.853 173.889 174.600 0.236 0.000 1.189 1025 S CA -0.633 57.650 58.200 0.138 0.000 1.036 1025 S CB 1.752 64.982 63.200 0.049 0.000 1.014 1025 S HN 0.102 8.455 8.310 0.071 0.000 0.522 1026 Y N -2.103 118.249 120.300 0.087 0.000 2.553 1026 Y HA 1.089 5.974 4.550 0.161 -0.239 0.347 1026 Y C -2.516 173.471 175.900 0.145 0.000 1.019 1026 Y CA -2.645 55.540 58.100 0.141 0.000 1.032 1026 Y CB 4.125 42.684 38.460 0.165 0.000 1.284 1026 Y HN 0.582 8.922 8.280 0.100 0.000 0.466 1027 R N -1.700 118.903 120.500 0.171 0.000 2.594 1027 R HA 0.633 5.075 4.340 -0.091 -0.157 0.265 1027 R C -0.854 175.582 176.300 0.227 0.000 1.070 1027 R CA -1.099 55.038 56.100 0.063 0.000 0.909 1027 R CB 3.860 34.180 30.300 0.035 0.000 1.243 1027 R HN 0.210 8.680 8.270 0.334 0.000 0.455 1028 T N -0.252 114.440 114.554 0.229 0.000 2.899 1028 T HA 0.289 5.026 4.350 0.339 -0.183 0.295 1028 T C 0.020 174.886 174.700 0.277 0.000 1.033 1028 T CA -1.116 61.169 62.100 0.308 0.000 1.084 1028 T CB 1.197 70.283 68.868 0.363 0.000 0.979 1028 T HN 0.182 8.529 8.240 0.178 0.000 0.532 1029 Q N 2.391 122.387 119.800 0.327 0.000 2.305 1029 Q HA 0.297 4.787 4.340 0.250 0.000 0.271 1029 Q C -1.802 174.426 176.000 0.380 0.000 1.046 1029 Q CA -1.527 54.453 55.803 0.295 0.000 0.798 1029 Q CB 3.920 32.794 28.738 0.228 0.000 1.286 1029 Q HN 0.377 8.867 8.270 0.366 0.000 0.435 1030 D N 4.174 124.781 120.400 0.345 0.000 2.449 1030 D HA -0.227 4.791 4.640 0.470 -0.096 0.236 1030 D C -0.336 176.178 176.300 0.357 0.000 1.149 1030 D CA 1.307 55.526 54.000 0.364 0.000 0.878 1030 D CB 0.535 41.480 40.800 0.241 0.000 1.198 1030 D HN 0.328 8.864 8.370 0.276 0.000 0.446 1031 G N 0.789 109.782 108.800 0.321 0.000 3.414 1031 G HA2 0.498 4.643 3.960 0.309 0.000 0.196 1031 G HA3 0.498 4.712 3.960 0.270 -0.092 0.196 1031 G C -0.129 174.881 174.900 0.183 0.000 1.486 1031 G CA 0.352 45.621 45.100 0.281 0.000 0.811 1031 G HN -0.367 8.100 8.290 0.295 0.000 0.704 1032 T N -2.128 112.507 114.554 0.135 0.000 3.067 1032 T HA -0.131 4.280 4.350 0.102 0.000 0.261 1032 T C 0.263 175.038 174.700 0.124 0.000 1.110 1032 T CA 0.594 62.758 62.100 0.106 0.000 1.113 1032 T CB 0.498 69.410 68.868 0.074 0.000 0.917 1032 T HN -0.492 7.818 8.240 0.116 0.000 0.499 1033 A N 1.338 124.258 122.820 0.166 0.000 2.366 1033 A HA 0.040 4.650 4.320 0.198 -0.171 0.272 1033 A C -2.000 175.785 177.584 0.335 0.000 1.135 1033 A CA -0.660 51.524 52.037 0.245 0.000 0.804 1033 A CB 1.050 20.240 19.000 0.317 0.000 1.064 1033 A HN -0.394 7.740 8.150 0.152 0.107 0.499 1034 Q N 2.387 122.332 119.800 0.242 0.000 2.353 1034 Q HA 0.196 4.916 4.340 0.183 -0.271 0.268 1034 Q C -0.129 175.757 176.000 -0.190 0.000 1.045 1034 Q CA -2.000 53.870 55.803 0.111 0.000 0.811 1034 Q CB 4.521 33.282 28.738 0.039 0.000 1.305 1034 Q HN 0.270 8.981 8.270 0.185 -0.330 0.447 1035 G N 1.819 110.353 108.800 -0.444 0.000 2.321 1035 G HA2 -0.358 2.906 3.960 -1.426 0.000 0.237 1035 G HA3 -0.358 3.229 3.960 -0.622 0.000 0.237 1035 G C -0.353 174.303 174.900 -0.407 0.000 1.282 1035 G CA 0.822 45.453 45.100 -0.782 0.000 0.886 1035 G HN 0.111 8.694 8.290 -0.248 -0.442 0.528 1036 N N 1.067 119.528 118.700 -0.399 0.000 2.936 1036 N HA -0.462 4.155 4.740 -0.205 0.000 0.236 1036 N C -0.413 175.010 175.510 -0.144 0.000 0.930 1036 N CA 1.863 54.783 53.050 -0.217 0.000 0.966 1036 N CB -0.449 37.944 38.487 -0.157 0.000 1.090 1036 N HN 0.066 8.135 8.380 -0.518 0.000 0.592 1037 R N -1.066 119.349 120.500 -0.142 0.000 2.144 1037 R HA 0.030 4.338 4.340 -0.053 0.000 0.195 1037 R C -0.377 175.903 176.300 -0.032 0.000 1.077 1037 R CA 2.142 58.204 56.100 -0.064 0.000 1.120 1037 R CB 1.406 31.687 30.300 -0.033 0.000 1.060 1037 R HN -0.425 7.647 8.270 -0.192 0.083 0.520 1038 D N -4.708 115.686 120.400 -0.011 0.000 2.388 1038 D HA 0.284 4.967 4.640 0.071 0.000 0.208 1038 D C -0.698 175.679 176.300 0.128 0.000 1.035 1038 D CA 1.664 55.718 54.000 0.091 0.000 0.875 1038 D CB 3.364 44.280 40.800 0.194 0.000 0.984 1038 D HN -0.141 8.202 8.370 -0.044 0.000 0.508 1039 Y N -7.274 112.933 120.300 -0.156 0.000 2.713 1039 Y HA 0.475 5.029 4.550 -0.164 -0.103 0.335 1039 Y C -2.939 172.832 175.900 -0.216 0.000 1.222 1039 Y CA -1.632 56.322 58.100 -0.242 0.000 1.061 1039 Y CB 1.735 39.846 38.460 -0.582 0.000 1.314 1039 Y HN -0.835 7.305 8.280 -0.233 0.000 0.453 1040 I N 1.055 121.521 120.570 -0.173 0.000 2.304 1040 I HA 0.459 4.446 4.170 -0.306 0.000 0.291 1040 I C -1.537 174.486 176.117 -0.156 0.000 1.018 1040 I CA -4.651 56.523 61.300 -0.210 0.000 1.260 1040 I CB -0.108 37.846 38.000 -0.076 0.000 1.390 1040 I HN -0.070 8.132 8.210 -0.013 0.000 0.475 1041 P HA 0.063 4.553 4.420 0.116 0.000 0.272 1041 P C -1.814 175.496 177.300 0.016 0.000 1.223 1041 P CA -0.777 62.282 63.100 -0.068 0.000 0.784 1041 P CB 0.665 32.283 31.700 -0.137 0.000 0.923 1042 V N 0.952 120.916 119.914 0.082 0.000 3.048 1042 V HA 0.388 4.511 4.120 0.006 0.000 0.303 1042 V C -2.356 173.707 176.094 -0.051 0.000 1.214 1042 V CA -1.756 60.571 62.300 0.046 0.000 0.984 1042 V CB 3.092 34.996 31.823 0.135 0.000 1.054 1042 V HN -0.170 8.101 8.190 0.136 0.000 0.430 1043 E N 3.851 123.930 120.200 -0.203 0.000 2.383 1043 E HA 0.892 4.955 4.350 -0.701 -0.134 0.275 1043 E C -1.904 174.357 176.600 -0.566 0.000 0.918 1043 E CA -1.699 54.423 56.400 -0.462 0.000 0.764 1043 E CB 3.155 32.721 29.700 -0.224 0.000 1.252 1043 E HN 0.081 8.352 8.360 -0.149 0.000 0.449 1044 G N -1.070 107.221 108.800 -0.849 0.000 2.348 1044 G HA2 -0.023 3.831 3.960 -0.176 0.000 0.296 1044 G HA3 -0.023 3.836 3.960 -0.169 0.000 0.296 1044 G C -2.918 171.938 174.900 -0.073 0.000 1.258 1044 G CA 0.535 45.444 45.100 -0.319 0.000 0.868 1044 G HN -0.031 7.586 8.290 -1.121 0.000 0.488 1045 E N -0.459 119.841 120.200 0.167 0.000 2.227 1045 E HA 0.605 5.232 4.350 0.233 -0.137 0.268 1045 E C -0.543 176.200 176.600 0.238 0.000 0.907 1045 E CA -1.200 55.327 56.400 0.212 0.000 0.786 1045 E CB 2.652 32.422 29.700 0.116 0.000 1.191 1045 E HN 0.024 8.477 8.360 0.154 0.000 0.411 1046 L N 4.334 125.662 121.223 0.175 0.000 2.277 1046 L HA 0.287 4.561 4.340 -0.111 0.000 0.284 1046 L C -1.599 175.264 176.870 -0.011 0.000 1.028 1046 L CA -0.984 53.839 54.840 -0.029 0.000 0.835 1046 L CB 0.885 42.894 42.059 -0.083 0.000 1.215 1046 L HN 0.597 8.953 8.230 0.209 0.000 0.425 1047 L N 5.224 126.401 121.223 -0.076 0.000 2.255 1047 L HA 0.433 5.014 4.340 0.164 -0.143 0.289 1047 L C -1.428 175.375 176.870 -0.111 0.000 1.046 1047 L CA -1.117 53.736 54.840 0.023 0.000 0.816 1047 L CB 1.329 43.414 42.059 0.044 0.000 1.197 1047 L HN 0.336 8.500 8.230 -0.111 0.000 0.427 1048 F N 8.225 128.180 119.950 0.009 0.000 2.421 1048 F HA 0.335 5.037 4.527 -0.054 -0.207 0.358 1048 F C -0.146 175.639 175.800 -0.025 0.000 1.115 1048 F CA -0.451 57.535 58.000 -0.024 0.000 1.160 1048 F CB 0.449 39.443 39.000 -0.010 0.000 1.123 1048 F HN 0.756 9.329 8.300 0.456 0.000 0.508 1049 Q N 3.784 123.625 119.800 0.069 0.000 2.396 1049 Q HA 0.217 4.571 4.340 0.024 0.000 0.221 1049 Q C -1.599 174.435 176.000 0.056 0.000 1.025 1049 Q CA -2.185 53.638 55.803 0.032 0.000 0.946 1049 Q CB -0.299 28.427 28.738 -0.020 0.000 1.224 1049 Q HN 0.031 8.515 8.270 0.001 -0.213 0.539 1050 P HA -0.319 4.259 4.420 0.034 -0.138 0.262 1050 P C 0.448 177.768 177.300 0.033 0.000 1.182 1050 P CA 1.415 64.531 63.100 0.027 0.000 0.761 1050 P CB -0.094 31.610 31.700 0.006 0.000 0.795 1051 G N 3.758 112.585 108.800 0.045 0.000 2.241 1051 G HA2 -0.467 3.523 3.960 0.050 0.000 0.244 1051 G HA3 -0.467 3.517 3.960 0.041 0.000 0.244 1051 G C -0.606 174.338 174.900 0.074 0.000 0.998 1051 G CA -0.209 44.922 45.100 0.050 0.000 0.621 1051 G HN 0.376 8.694 8.290 0.046 0.000 0.519 1052 E N 1.822 122.075 120.200 0.088 0.000 2.299 1052 E HA -0.036 4.340 4.350 0.043 0.000 0.272 1052 E C -0.739 175.986 176.600 0.208 0.000 1.043 1052 E CA -0.447 56.014 56.400 0.101 0.000 0.895 1052 E CB 0.808 30.553 29.700 0.074 0.000 1.011 1052 E HN -0.506 7.837 8.360 0.090 0.071 0.432 1053 A N 7.221 130.174 122.820 0.222 0.000 2.343 1053 A HA 0.207 4.649 4.320 0.203 0.000 0.223 1053 A C -1.559 176.314 177.584 0.481 0.000 1.214 1053 A CA 0.405 52.625 52.037 0.305 0.000 0.900 1053 A CB 1.332 20.521 19.000 0.314 0.000 0.942 1053 A HN 0.633 8.898 8.150 0.192 0.000 0.507 1054 W N -6.225 115.218 121.300 0.238 0.000 3.059 1054 W HA 0.829 5.840 4.660 0.312 -0.163 0.329 1054 W C -2.557 174.038 176.519 0.126 0.000 1.246 1054 W CA -1.540 55.940 57.345 0.224 0.000 1.190 1054 W CB 1.395 30.922 29.460 0.111 0.000 1.423 1054 W HN -0.702 7.493 8.180 0.025 0.000 0.571 1055 K N -1.051 119.433 120.400 0.140 0.000 2.482 1055 K HA 0.407 4.440 4.320 -0.479 0.000 0.257 1055 K C -2.206 174.468 176.600 0.123 0.000 0.969 1055 K CA -1.193 54.989 56.287 -0.175 0.000 0.842 1055 K CB 4.724 37.019 32.500 -0.342 0.000 1.359 1055 K HN 0.379 8.843 8.250 0.358 0.000 0.441 1056 E N 2.991 123.213 120.200 0.036 0.000 2.155 1056 E HA 0.264 4.821 4.350 0.125 -0.132 0.264 1056 E C -0.879 175.706 176.600 -0.025 0.000 0.886 1056 E CA -1.360 55.095 56.400 0.091 0.000 0.752 1056 E CB 1.383 31.189 29.700 0.175 0.000 1.133 1056 E HN 0.211 8.516 8.360 -0.091 0.000 0.414 1057 L N 6.162 127.360 121.223 -0.041 0.000 2.397 1057 L HA 0.148 4.423 4.340 -0.109 0.000 0.271 1057 L C -0.953 175.911 176.870 -0.010 0.000 1.148 1057 L CA -0.024 54.776 54.840 -0.066 0.000 0.825 1057 L CB 1.238 43.264 42.059 -0.056 0.000 1.117 1057 L HN 0.478 8.698 8.230 -0.017 0.000 0.456 1058 Q N 2.040 121.852 119.800 0.019 0.000 2.401 1058 Q HA 0.573 5.151 4.340 0.033 -0.219 0.260 1058 Q C -1.001 175.048 176.000 0.082 0.000 1.034 1058 Q CA -1.209 54.619 55.803 0.041 0.000 0.737 1058 Q CB 1.612 30.368 28.738 0.030 0.000 1.227 1058 Q HN 0.286 8.568 8.270 0.020 0.000 0.488 1059 V N 6.534 126.513 119.914 0.110 0.000 2.394 1059 V HA 0.192 4.393 4.120 0.136 0.000 0.282 1059 V C -0.842 175.319 176.094 0.112 0.000 1.031 1059 V CA -1.049 61.335 62.300 0.141 0.000 0.881 1059 V CB 1.704 33.657 31.823 0.217 0.000 0.982 1059 V HN 0.388 8.640 8.190 0.104 0.000 0.451 1060 K N 7.229 127.679 120.400 0.083 0.000 2.350 1060 K HA -0.023 4.471 4.320 0.060 -0.137 0.279 1060 K C -0.591 176.052 176.600 0.072 0.000 1.027 1060 K CA 0.292 56.616 56.287 0.061 0.000 0.969 1060 K CB 0.537 33.057 32.500 0.034 0.000 0.954 1060 K HN 0.402 8.699 8.250 0.078 0.000 0.474 1061 L N 1.863 123.130 121.223 0.074 0.000 2.334 1061 L HA 0.255 4.659 4.340 0.107 0.000 0.275 1061 L C -0.524 176.377 176.870 0.051 0.000 1.036 1061 L CA -1.255 53.636 54.840 0.085 0.000 0.807 1061 L CB 1.582 43.701 42.059 0.100 0.000 1.231 1061 L HN -0.081 8.059 8.230 0.066 0.130 0.438 1062 L N 0.851 122.103 121.223 0.048 0.000 2.342 1062 L HA 0.377 4.726 4.340 0.016 0.000 0.271 1062 L C -0.783 176.105 176.870 0.029 0.000 1.008 1062 L CA -1.296 53.557 54.840 0.022 0.000 0.818 1062 L CB 2.622 44.679 42.059 -0.004 0.000 1.296 1062 L HN -0.034 8.138 8.230 0.066 0.098 0.427 1063 E N 1.182 121.394 120.200 0.020 0.000 2.283 1063 E HA 0.087 4.453 4.350 0.027 0.000 0.271 1063 E C -0.095 176.514 176.600 0.015 0.000 1.031 1063 E CA -0.329 56.083 56.400 0.021 0.000 0.868 1063 E CB 1.269 30.979 29.700 0.017 0.000 1.094 1063 E HN 0.099 8.468 8.360 0.014 0.000 0.401 1075 Q N 2.796 122.604 119.800 0.013 0.000 2.241 1075 Q HA 0.142 4.491 4.340 0.016 0.000 0.254 1075 Q C -1.795 174.215 176.000 0.017 0.000 0.917 1075 Q CA -0.232 55.581 55.803 0.016 0.000 0.919 1075 Q CB 1.731 30.482 28.738 0.021 0.000 1.237 1075 Q HN -0.316 8.185 8.270 0.013 -0.223 0.434 1076 V N 4.795 124.719 119.914 0.017 0.000 2.623 1076 V HA 0.689 5.019 4.120 0.013 -0.203 0.304 1076 V C -0.734 175.372 176.094 0.019 0.000 1.054 1076 V CA -1.319 60.988 62.300 0.012 0.000 0.882 1076 V CB 2.580 34.404 31.823 0.002 0.000 1.002 1076 V HN 0.300 8.501 8.190 0.018 0.000 0.424 1077 R N 4.644 125.158 120.500 0.024 0.000 2.698 1077 R HA 0.556 4.915 4.340 0.032 0.000 0.275 1077 R C -2.066 174.241 176.300 0.012 0.000 1.001 1077 R CA -1.503 54.620 56.100 0.038 0.000 0.896 1077 R CB 5.023 35.368 30.300 0.076 0.000 1.218 1077 R HN 0.073 8.357 8.270 0.023 0.000 0.462 1078 R N 0.229 120.721 120.500 -0.014 0.000 2.670 1078 R HA 1.069 5.489 4.340 -0.211 -0.206 0.289 1078 R C -0.687 175.519 176.300 -0.156 0.000 0.965 1078 R CA -1.371 54.635 56.100 -0.157 0.000 0.899 1078 R CB 3.607 33.776 30.300 -0.219 0.000 1.173 1078 R HN 0.251 8.529 8.270 0.014 0.000 0.456 1079 F N -0.586 119.091 119.950 -0.454 0.000 2.654 1079 F HA 0.496 4.859 4.527 -0.410 -0.082 0.334 1079 F C -2.414 172.947 175.800 -0.733 0.000 1.078 1079 F CA -2.315 55.362 58.000 -0.538 0.000 0.986 1079 F CB 2.851 41.424 39.000 -0.711 0.000 1.362 1079 F HN 0.166 8.072 8.300 -0.657 0.000 0.498 1080 H N -3.220 115.859 119.070 0.014 0.000 2.797 1080 H HA 0.794 5.377 4.556 -0.220 -0.159 0.372 1080 H C -0.653 174.702 175.328 0.044 0.000 1.168 1080 H CA -1.457 54.548 56.048 -0.070 0.000 1.163 1080 H CB 4.285 34.044 29.762 -0.003 0.000 1.778 1080 H HN 0.259 8.678 8.280 0.230 0.000 0.551 1081 V N -0.109 119.840 119.914 0.058 0.000 2.656 1081 V HA 0.489 4.957 4.120 0.273 -0.183 0.307 1081 V C -1.554 174.701 176.094 0.269 0.000 1.051 1081 V CA -1.508 60.889 62.300 0.162 0.000 0.893 1081 V CB 2.711 34.575 31.823 0.068 0.000 0.999 1081 V HN 0.273 8.420 8.190 -0.071 0.000 0.426 1082 Q N 4.261 124.305 119.800 0.407 0.000 2.353 1082 Q HA 0.556 5.312 4.340 0.497 -0.118 0.268 1082 Q C -1.107 175.158 176.000 0.442 0.000 1.045 1082 Q CA -1.426 54.636 55.803 0.432 0.000 0.811 1082 Q CB 3.973 32.878 28.738 0.278 0.000 1.305 1082 Q HN 0.358 8.858 8.270 0.383 0.000 0.447 1083 L N 3.322 124.785 121.223 0.401 0.000 2.343 1083 L HA 0.796 5.478 4.340 0.228 -0.206 0.275 1083 L C -0.174 176.788 176.870 0.154 0.000 1.056 1083 L CA -0.691 54.280 54.840 0.218 0.000 0.804 1083 L CB 1.426 43.527 42.059 0.069 0.000 1.203 1083 L HN 0.295 8.808 8.230 0.470 0.000 0.440 1084 S N 1.169 116.927 115.700 0.096 0.000 2.672 1084 S HA 0.158 4.634 4.470 0.009 0.000 0.271 1084 S C -1.646 172.957 174.600 0.006 0.000 1.171 1084 S CA -0.920 57.301 58.200 0.036 0.000 0.817 1084 S CB 2.467 65.692 63.200 0.043 0.000 1.150 1084 S HN 0.372 8.744 8.310 0.104 0.000 0.478 1085 N N -0.453 118.230 118.700 -0.027 0.000 2.696 1085 N HA -0.209 4.492 4.740 -0.066 0.000 0.256 1085 N C -2.244 173.218 175.510 -0.081 0.000 1.031 1085 N CA 0.036 53.054 53.050 -0.053 0.000 0.730 1085 N CB -0.804 37.658 38.487 -0.041 0.000 0.894 1085 N HN 0.403 8.763 8.380 -0.033 0.000 0.544 1086 P HA 0.112 4.641 4.420 -0.098 -0.167 0.271 1086 P C -0.391 176.785 177.300 -0.207 0.000 1.216 1086 P CA 0.053 63.073 63.100 -0.133 0.000 0.771 1086 P CB 0.603 32.209 31.700 -0.157 0.000 0.864 1087 K N 2.171 122.414 120.400 -0.262 0.000 2.444 1087 K HA 0.216 4.290 4.320 -0.411 0.000 0.252 1087 K C -0.113 176.261 176.600 -0.378 0.000 0.993 1087 K CA -1.310 54.684 56.287 -0.489 0.000 0.847 1087 K CB 3.184 35.159 32.500 -0.875 0.000 1.340 1087 K HN 0.181 8.310 8.250 -0.201 0.000 0.446 1088 F N -2.940 116.987 119.950 -0.039 0.000 3.093 1088 F HA -0.299 4.214 4.527 -0.023 0.000 0.287 1088 F C 0.053 175.825 175.800 -0.047 0.000 0.882 1088 F CA 0.133 58.116 58.000 -0.029 0.000 1.063 1088 F CB -2.592 36.404 39.000 -0.006 0.000 1.097 1088 F HN 0.621 8.621 8.300 -0.500 0.000 0.604 1089 G N -5.671 103.129 108.800 0.001 0.000 2.175 1089 G HA2 -0.370 3.539 3.960 -0.085 0.000 0.244 1089 G HA3 -0.370 3.607 3.960 0.029 0.000 0.244 1089 G C -0.642 174.160 174.900 -0.163 0.000 0.982 1089 G CA -0.303 44.768 45.100 -0.049 0.000 0.641 1089 G HN 0.109 8.330 8.290 -0.075 0.025 0.527 1090 A N 0.186 122.895 122.820 -0.185 0.000 2.366 1090 A HA -0.120 4.263 4.320 -0.084 -0.113 0.249 1090 A C -1.396 175.903 177.584 -0.475 0.000 1.084 1090 A CA 0.366 52.290 52.037 -0.188 0.000 0.794 1090 A CB 1.674 20.613 19.000 -0.101 0.000 1.034 1090 A HN -0.751 7.273 8.150 -0.138 0.043 0.491 1091 H N -1.277 117.763 119.070 -0.051 0.000 2.821 1091 H HA 0.259 4.788 4.556 -0.045 0.000 0.373 1091 H C -1.125 174.172 175.328 -0.051 0.000 1.165 1091 H CA -1.600 54.420 56.048 -0.047 0.000 1.154 1091 H CB 3.601 33.341 29.762 -0.037 0.000 1.765 1091 H HN 0.073 8.375 8.280 0.038 0.000 0.549 1092 L N 1.904 123.169 121.223 0.070 0.000 2.292 1092 L HA 0.405 4.936 4.340 0.025 -0.176 0.284 1092 L C 0.540 177.455 176.870 0.076 0.000 1.065 1092 L CA -0.076 54.788 54.840 0.040 0.000 0.806 1092 L CB 0.431 42.483 42.059 -0.011 0.000 1.175 1092 L HN 0.348 8.617 8.230 0.065 0.000 0.431 1093 G N 2.342 111.190 108.800 0.081 0.000 2.671 1093 G HA2 0.220 4.231 3.960 0.086 0.000 0.275 1093 G HA3 0.220 4.218 3.960 0.063 0.000 0.275 1093 G C -1.950 173.043 174.900 0.155 0.000 1.368 1093 G CA -0.816 44.339 45.100 0.092 0.000 1.044 1093 G HN 0.277 8.491 8.290 0.060 0.112 0.543 1094 Q N -1.079 118.789 119.800 0.114 0.000 2.293 1094 Q HA 0.385 4.799 4.340 0.123 0.000 0.261 1094 Q C -1.408 174.635 176.000 0.072 0.000 0.960 1094 Q CA -2.667 53.196 55.803 0.100 0.000 0.882 1094 Q CB 0.539 29.319 28.738 0.070 0.000 1.275 1094 Q HN 0.018 8.338 8.270 0.082 0.000 0.445 1095 P HA 0.236 4.617 4.420 -0.064 0.000 0.288 1095 P C -1.091 176.284 177.300 0.125 0.000 1.267 1095 P CA -0.615 62.500 63.100 0.025 0.000 0.815 1095 P CB 1.549 33.268 31.700 0.032 0.000 0.989 1096 H N -2.073 117.114 119.070 0.196 0.000 2.551 1096 H HA 0.141 4.782 4.556 0.141 0.000 0.271 1096 H C -1.109 174.466 175.328 0.410 0.000 0.984 1096 H CA -0.368 55.806 56.048 0.209 0.000 1.164 1096 H CB 0.488 30.315 29.762 0.109 0.000 1.437 1096 H HN 0.544 8.441 8.280 -0.639 0.000 0.550 1097 S N -1.788 114.016 115.700 0.173 0.000 2.599 1097 S HA 1.049 5.966 4.470 0.481 -0.159 0.294 1097 S C -1.129 173.500 174.600 0.049 0.000 1.094 1097 S CA -1.754 56.595 58.200 0.248 0.000 0.931 1097 S CB 2.854 66.108 63.200 0.091 0.000 1.093 1097 S HN -0.725 7.473 8.310 -0.124 0.038 0.488 1098 T N 0.331 114.747 114.554 -0.230 0.000 2.864 1098 T HA 0.342 4.712 4.350 -0.177 -0.126 0.299 1098 T C -1.585 172.986 174.700 -0.216 0.000 1.166 1098 T CA -1.377 60.536 62.100 -0.310 0.000 1.007 1098 T CB 1.547 70.073 68.868 -0.570 0.000 1.219 1098 T HN 0.503 8.597 8.240 -0.244 0.000 0.506 1099 T N 7.485 121.917 114.554 -0.203 0.000 2.792 1099 T HA 0.508 4.766 4.350 -0.412 -0.155 0.280 1099 T C -1.501 172.967 174.700 -0.386 0.000 0.990 1099 T CA -0.309 61.609 62.100 -0.304 0.000 0.960 1099 T CB 1.589 70.349 68.868 -0.179 0.000 0.939 1099 T HN 0.116 8.238 8.240 -0.197 0.000 0.439 1100 I N 6.801 126.960 120.570 -0.685 0.000 2.312 1100 I HA 0.393 4.512 4.170 -0.363 -0.167 0.290 1100 I C -1.230 174.566 176.117 -0.534 0.000 1.008 1100 I CA -2.899 57.998 61.300 -0.672 0.000 1.226 1100 I CB -0.118 37.129 38.000 -1.255 0.000 1.371 1100 I HN 0.686 8.333 8.210 -0.939 0.000 0.468 1101 I N 7.916 128.328 120.570 -0.264 0.000 2.312 1101 I HA 0.178 4.244 4.170 -0.173 0.000 0.290 1101 I C -1.139 174.928 176.117 -0.082 0.000 1.008 1101 I CA -0.431 60.774 61.300 -0.159 0.000 1.226 1101 I CB 0.822 38.757 38.000 -0.109 0.000 1.371 1101 I HN 0.698 8.790 8.210 -0.196 0.000 0.468 1102 I N 8.288 128.837 120.570 -0.035 0.000 2.304 1102 I HA 0.296 4.630 4.170 0.026 -0.148 0.291 1102 I C -0.967 175.162 176.117 0.021 0.000 1.018 1102 I CA -0.610 60.706 61.300 0.026 0.000 1.260 1102 I CB 0.080 38.136 38.000 0.093 0.000 1.390 1102 I HN 0.659 8.848 8.210 -0.035 0.000 0.475 1103 R N 6.566 127.077 120.500 0.017 0.000 2.664 1103 R HA 0.655 5.151 4.340 0.013 -0.149 0.286 1103 R C -0.584 175.728 176.300 0.020 0.000 0.967 1103 R CA -2.155 53.953 56.100 0.014 0.000 0.933 1103 R CB 2.809 33.112 30.300 0.005 0.000 1.146 1103 R HN 0.392 8.672 8.270 0.017 0.000 0.468 1104 D N 3.736 124.147 120.400 0.018 0.000 2.399 1104 D HA 0.055 4.708 4.640 0.021 0.000 0.241 1104 D C -1.133 175.175 176.300 0.014 0.000 1.133 1104 D CA -0.973 53.037 54.000 0.018 0.000 0.890 1104 D CB -0.480 40.329 40.800 0.015 0.000 1.201 1104 D HN -0.378 8.002 8.370 0.016 0.000 0.432 1105 P HA 0.000 4.427 4.420 0.012 0.000 0.216 1105 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1105 P CB 0.000 31.707 31.700 0.012 0.000 0.726