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 3fso_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 4.261 4.480 -0.365 0.000 0.227 988 M C 0.000 176.228 176.300 -0.121 0.000 1.140 988 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 988 M CB 0.000 32.321 32.600 -0.465 0.000 1.302 989 R N -0.084 120.399 120.500 -0.029 0.000 2.758 989 R HA 0.225 4.642 4.340 0.012 -0.070 0.265 989 R C -0.902 175.468 176.300 0.117 0.000 1.016 989 R CA -1.101 55.026 56.100 0.045 0.000 1.040 989 R CB 1.983 32.313 30.300 0.050 0.000 1.152 989 R HN 0.173 8.436 8.270 -0.012 0.000 0.503 990 D N -2.795 117.629 120.400 0.040 0.000 2.705 990 D HA -0.393 4.273 4.640 -0.060 -0.062 0.240 990 D C -1.079 175.208 176.300 -0.022 0.000 1.137 990 D CA 1.510 55.503 54.000 -0.012 0.000 0.677 990 D CB -1.820 38.980 40.800 -0.001 0.000 1.049 990 D HN 0.048 8.315 8.370 0.016 0.112 0.427 991 V N -1.351 118.549 119.914 -0.023 0.000 2.408 991 V HA 0.050 4.371 4.120 0.039 -0.176 0.267 991 V C -0.457 175.588 176.094 -0.081 0.000 1.047 991 V CA 0.058 62.352 62.300 -0.009 0.000 0.937 991 V CB 0.590 32.414 31.823 0.003 0.000 0.999 991 V HN -0.351 7.822 8.190 -0.028 0.000 0.472 992 V N 9.319 129.177 119.914 -0.093 0.000 2.417 992 V HA 0.838 5.073 4.120 -0.190 -0.230 0.291 992 V C -0.735 175.315 176.094 -0.073 0.000 1.024 992 V CA -1.595 60.616 62.300 -0.149 0.000 0.861 992 V CB 1.485 33.184 31.823 -0.207 0.000 0.985 992 V HN 0.767 8.925 8.190 -0.053 0.000 0.436 993 S N 4.677 120.334 115.700 -0.071 0.000 2.596 993 S HA 0.419 4.845 4.470 -0.072 0.000 0.270 993 S C -1.012 173.532 174.600 -0.093 0.000 1.155 993 S CA -1.419 56.751 58.200 -0.051 0.000 0.827 993 S CB 2.931 66.160 63.200 0.049 0.000 1.130 993 S HN 0.283 8.555 8.310 -0.063 0.000 0.467 994 F N -0.422 119.618 119.950 0.150 0.000 2.450 994 F HA 0.013 4.804 4.527 0.199 -0.144 0.339 994 F C 1.095 177.000 175.800 0.175 0.000 1.146 994 F CA 1.739 59.852 58.000 0.188 0.000 1.267 994 F CB 0.725 39.858 39.000 0.222 0.000 1.178 994 F HN 0.013 8.334 8.300 0.034 0.000 0.585 995 E N 0.813 121.287 120.200 0.455 0.000 2.110 995 E HA -0.254 4.219 4.350 0.205 0.000 0.193 995 E C -0.229 176.467 176.600 0.160 0.000 0.988 995 E CA 1.954 58.531 56.400 0.295 0.000 0.804 995 E CB 1.019 30.924 29.700 0.341 0.000 0.745 995 E HN -0.043 8.655 8.360 0.563 0.000 0.458 996 Q N -5.922 113.933 119.800 0.092 0.000 2.456 996 Q HA 0.282 4.532 4.340 -0.150 0.000 0.284 996 Q C -2.374 173.470 176.000 -0.260 0.000 1.061 996 Q CA -2.167 53.484 55.803 -0.254 0.000 0.799 996 Q CB 1.997 30.312 28.738 -0.705 0.000 1.445 996 Q HN -0.364 8.058 8.270 0.280 0.017 0.411 997 P HA 0.047 4.400 4.420 -0.112 0.000 0.231 997 P C -1.183 175.962 177.300 -0.258 0.000 1.168 997 P CA 0.525 63.518 63.100 -0.179 0.000 0.779 997 P CB 0.837 32.461 31.700 -0.127 0.000 0.844 998 E N -3.409 116.531 120.200 -0.433 0.000 2.331 998 E HA 0.597 4.990 4.350 -0.287 -0.216 0.275 998 E C -1.316 174.875 176.600 -0.681 0.000 0.895 998 E CA -1.124 55.037 56.400 -0.397 0.000 0.753 998 E CB 4.014 33.561 29.700 -0.255 0.000 1.216 998 E HN -0.575 7.423 8.360 -0.539 0.039 0.434 999 F N 1.151 120.996 119.950 -0.174 0.000 2.565 999 F HA 0.344 4.808 4.527 -0.106 0.000 0.313 999 F C -1.385 174.325 175.800 -0.150 0.000 1.091 999 F CA -1.153 56.761 58.000 -0.144 0.000 0.915 999 F CB 4.582 43.492 39.000 -0.151 0.000 1.208 999 F HN 0.385 8.634 8.300 -0.086 0.000 0.453 1000 S N 1.814 117.556 115.700 0.071 0.000 2.478 1000 S HA 0.766 5.390 4.470 -0.021 -0.167 0.312 1000 S C -0.802 173.813 174.600 0.025 0.000 1.094 1000 S CA -0.995 57.211 58.200 0.010 0.000 1.081 1000 S CB 1.383 64.575 63.200 -0.012 0.000 1.007 1000 S HN 0.086 8.455 8.310 0.097 0.000 0.475 1001 V N 5.039 124.957 119.914 0.007 0.000 2.962 1001 V HA 0.280 4.413 4.120 0.022 0.000 0.313 1001 V C -1.690 174.417 176.094 0.021 0.000 1.099 1001 V CA -1.811 60.500 62.300 0.017 0.000 0.971 1001 V CB 4.248 36.083 31.823 0.019 0.000 1.028 1001 V HN 0.613 8.798 8.190 -0.009 0.000 0.430 1002 S N 3.165 118.879 115.700 0.024 0.000 2.565 1002 S HA 0.416 5.056 4.470 0.023 -0.156 0.274 1002 S C 0.860 175.482 174.600 0.037 0.000 1.309 1002 S CA 0.022 58.237 58.200 0.026 0.000 1.043 1002 S CB 1.198 64.410 63.200 0.021 0.000 0.939 1002 S HN 0.008 8.573 8.310 0.024 -0.241 0.504 1003 R N 6.118 126.641 120.500 0.038 0.000 2.152 1003 R HA -0.256 4.122 4.340 0.062 0.000 0.232 1003 R C 1.660 177.984 176.300 0.041 0.000 1.117 1003 R CA 2.925 59.054 56.100 0.048 0.000 0.981 1003 R CB -0.027 30.300 30.300 0.044 0.000 0.870 1003 R HN 0.364 8.654 8.270 0.033 0.000 0.451 1004 G N -2.802 106.017 108.800 0.031 0.000 2.813 1004 G HA2 -0.064 3.911 3.960 0.026 0.000 0.209 1004 G HA3 -0.064 3.909 3.960 0.022 0.000 0.209 1004 G C 0.047 174.962 174.900 0.026 0.000 1.150 1004 G CA 0.352 45.468 45.100 0.026 0.000 0.785 1004 G HN -0.573 7.681 8.290 0.029 0.053 0.535 1005 D N 0.534 120.952 120.400 0.030 0.000 2.310 1005 D HA -0.009 4.645 4.640 0.024 0.000 0.212 1005 D C 0.891 177.209 176.300 0.031 0.000 0.965 1005 D CA 1.334 55.352 54.000 0.029 0.000 0.879 1005 D CB 0.093 40.911 40.800 0.030 0.000 0.921 1005 D HN -0.539 7.578 8.370 0.033 0.272 0.510 1006 Q N -6.763 113.059 119.800 0.037 0.000 2.608 1006 Q HA -0.411 3.951 4.340 0.036 0.000 0.154 1006 Q C -1.195 174.831 176.000 0.044 0.000 1.090 1006 Q CA 2.224 58.049 55.803 0.036 0.000 1.183 1006 Q CB -0.913 27.840 28.738 0.026 0.000 1.087 1006 Q HN 0.053 8.310 8.270 0.040 0.037 1.015 1007 V N -2.598 117.344 119.914 0.046 0.000 2.932 1007 V HA 0.360 4.684 4.120 0.065 -0.165 0.307 1007 V C -2.345 173.779 176.094 0.051 0.000 1.147 1007 V CA -2.555 59.776 62.300 0.052 0.000 0.951 1007 V CB 2.831 34.676 31.823 0.038 0.000 1.031 1007 V HN -0.788 7.326 8.190 0.041 0.100 0.426 1008 A N 7.513 130.374 122.820 0.068 0.000 2.260 1008 A HA 0.389 4.716 4.320 0.011 0.000 0.308 1008 A C -1.408 176.166 177.584 -0.016 0.000 1.254 1008 A CA -1.170 50.887 52.037 0.033 0.000 0.874 1008 A CB 1.535 20.586 19.000 0.085 0.000 1.153 1008 A HN 0.733 8.940 8.150 0.095 0.000 0.527 1009 R N 3.359 123.819 120.500 -0.067 0.000 2.207 1009 R HA 0.509 4.992 4.340 -0.058 -0.178 0.334 1009 R C -0.665 175.488 176.300 -0.244 0.000 1.013 1009 R CA -0.744 55.301 56.100 -0.091 0.000 0.858 1009 R CB 0.986 31.259 30.300 -0.046 0.000 1.094 1009 R HN 0.381 8.612 8.270 -0.065 0.000 0.457 1010 I N 4.985 125.411 120.570 -0.240 0.000 2.411 1010 I HA 0.508 4.150 4.170 -0.879 0.000 0.284 1010 I C -2.443 173.570 176.117 -0.174 0.000 1.012 1010 I CA -3.279 57.756 61.300 -0.442 0.000 1.119 1010 I CB 2.964 40.782 38.000 -0.303 0.000 1.261 1010 I HN 0.649 8.776 8.210 -0.137 0.000 0.448 1011 P HA 0.446 5.139 4.420 0.159 -0.178 0.281 1011 P C -1.157 176.303 177.300 0.267 0.000 1.252 1011 P CA -1.096 62.075 63.100 0.119 0.000 0.778 1011 P CB 0.476 32.254 31.700 0.129 0.000 0.895 1012 V N 3.206 123.265 119.914 0.242 0.000 2.448 1012 V HA 0.608 4.963 4.120 0.136 -0.153 0.295 1012 V C -0.673 175.591 176.094 0.282 0.000 1.025 1012 V CA -1.495 60.913 62.300 0.180 0.000 0.859 1012 V CB 2.742 34.600 31.823 0.058 0.000 0.988 1012 V HN 0.180 8.517 8.190 0.244 0.000 0.431 1013 I N 0.561 121.253 120.570 0.203 0.000 2.750 1013 I HA 0.795 5.294 4.170 0.327 -0.132 0.308 1013 I C -2.296 173.846 176.117 0.041 0.000 1.016 1013 I CA -3.171 58.253 61.300 0.206 0.000 1.098 1013 I CB 3.725 41.814 38.000 0.149 0.000 1.279 1013 I HN 0.696 8.987 8.210 0.134 0.000 0.454 1014 R N 2.590 123.080 120.500 -0.015 0.000 2.513 1014 R HA 0.658 5.056 4.340 -0.255 -0.211 0.301 1014 R C -1.162 175.096 176.300 -0.071 0.000 0.968 1014 R CA -1.356 54.609 56.100 -0.225 0.000 0.872 1014 R CB 3.401 33.338 30.300 -0.605 0.000 1.177 1014 R HN 0.201 8.431 8.270 0.107 0.103 0.444 1015 R N 4.687 125.149 120.500 -0.063 0.000 2.873 1015 R HA 0.308 4.648 4.340 0.001 0.000 0.264 1015 R C -0.758 175.530 176.300 -0.020 0.000 1.026 1015 R CA -1.614 54.475 56.100 -0.018 0.000 1.002 1015 R CB 2.796 33.093 30.300 -0.005 0.000 1.174 1015 R HN 0.401 8.621 8.270 -0.083 0.000 0.488 1016 V N -1.476 118.435 119.914 -0.004 0.000 6.078 1016 V HA -0.388 3.734 4.120 0.003 0.000 0.301 1016 V C -1.552 174.542 176.094 0.000 0.000 0.571 1016 V CA 0.052 62.351 62.300 -0.001 0.000 0.625 1016 V CB -1.641 30.178 31.823 -0.006 0.000 0.271 1016 V HN 0.524 8.716 8.190 0.003 0.000 0.788 1017 L N 0.963 122.188 121.223 0.003 0.000 2.462 1017 L HA -0.099 4.456 4.340 -0.005 -0.219 0.272 1017 L C 0.978 177.855 176.870 0.012 0.000 1.166 1017 L CA 0.580 55.423 54.840 0.005 0.000 0.880 1017 L CB -0.122 41.946 42.059 0.014 0.000 1.142 1017 L HN -0.228 8.007 8.230 0.007 0.000 0.473 1018 D N 2.416 122.825 120.400 0.016 0.000 2.305 1018 D HA 0.040 4.691 4.640 0.018 0.000 0.206 1018 D C 0.860 177.171 176.300 0.018 0.000 0.974 1018 D CA 0.096 54.108 54.000 0.020 0.000 0.871 1018 D CB 0.835 41.654 40.800 0.030 0.000 0.947 1018 D HN 0.087 8.859 8.370 0.016 -0.393 0.516 1019 G N -2.320 106.490 108.800 0.017 0.000 2.318 1019 G HA2 -0.128 3.842 3.960 0.016 0.000 0.172 1019 G HA3 -0.128 3.840 3.960 0.013 0.000 0.172 1019 G C -0.418 174.489 174.900 0.011 0.000 1.002 1019 G CA -0.217 44.892 45.100 0.015 0.000 0.697 1019 G HN -0.058 8.243 8.290 0.018 0.000 0.483 1020 G N 0.076 108.884 108.800 0.012 0.000 2.938 1020 G HA2 0.281 4.236 3.960 -0.008 0.000 0.258 1020 G HA3 0.281 4.240 3.960 -0.003 0.000 0.258 1020 G C -1.802 173.105 174.900 0.011 0.000 1.356 1020 G CA -1.747 43.353 45.100 0.001 0.000 1.052 1020 G HN -0.319 7.981 8.290 0.018 0.000 0.550 1021 K N -1.947 118.443 120.400 -0.016 0.000 2.168 1021 K HA 0.438 4.966 4.320 0.051 -0.177 0.258 1021 K C -1.176 175.483 176.600 0.098 0.000 1.010 1021 K CA -0.084 56.208 56.287 0.008 0.000 0.929 1021 K CB 0.943 33.372 32.500 -0.118 0.000 0.998 1021 K HN 0.119 8.336 8.250 -0.055 0.000 0.479 1022 S N -0.645 115.174 115.700 0.198 0.000 2.546 1022 S HA 0.432 5.073 4.470 0.286 0.000 0.274 1022 S C -2.164 172.669 174.600 0.387 0.000 1.121 1022 S CA -1.530 56.822 58.200 0.253 0.000 0.887 1022 S CB 4.192 67.429 63.200 0.062 0.000 1.094 1022 S HN -0.166 8.281 8.310 0.229 0.000 0.474 1023 Q N 2.949 122.960 119.800 0.352 0.000 2.359 1023 Q HA 1.031 5.808 4.340 0.351 -0.226 0.274 1023 Q C -2.061 174.027 176.000 0.147 0.000 1.074 1023 Q CA -1.679 54.300 55.803 0.292 0.000 0.810 1023 Q CB 4.528 33.452 28.738 0.310 0.000 1.342 1023 Q HN -0.065 8.371 8.270 0.277 0.000 0.427 1024 V N -1.655 118.367 119.914 0.180 0.000 3.078 1024 V HA 0.713 5.018 4.120 0.053 -0.153 0.311 1024 V C -1.843 174.338 176.094 0.144 0.000 1.138 1024 V CA -3.199 59.170 62.300 0.116 0.000 1.007 1024 V CB 3.593 35.486 31.823 0.116 0.000 1.045 1024 V HN 0.045 8.380 8.190 0.242 0.000 0.432 1025 S N 1.198 116.964 115.700 0.109 0.000 2.616 1025 S HA 0.733 5.426 4.470 0.140 -0.140 0.277 1025 S C -0.678 174.055 174.600 0.222 0.000 1.234 1025 S CA -0.554 57.720 58.200 0.124 0.000 1.028 1025 S CB 1.602 64.826 63.200 0.040 0.000 0.988 1025 S HN 0.094 8.447 8.310 0.072 0.000 0.522 1026 Y N -2.009 118.345 120.300 0.091 0.000 2.581 1026 Y HA 1.057 5.924 4.550 0.162 -0.220 0.345 1026 Y C -2.357 173.629 175.900 0.144 0.000 1.036 1026 Y CA -2.929 55.257 58.100 0.143 0.000 1.042 1026 Y CB 4.190 42.752 38.460 0.170 0.000 1.289 1026 Y HN 0.605 8.914 8.280 0.047 0.000 0.471 1027 R N 1.020 121.652 120.500 0.219 0.000 2.633 1027 R HA 0.474 4.944 4.340 -0.032 -0.149 0.256 1027 R C -1.372 175.075 176.300 0.245 0.000 1.131 1027 R CA -0.274 55.887 56.100 0.102 0.000 0.994 1027 R CB 4.005 34.337 30.300 0.053 0.000 1.261 1027 R HN 0.235 8.747 8.270 0.404 0.000 0.446 1028 T N 3.323 118.026 114.554 0.249 0.000 2.899 1028 T HA 0.261 4.990 4.350 0.341 -0.175 0.295 1028 T C -0.301 174.565 174.700 0.276 0.000 1.033 1028 T CA -0.745 61.541 62.100 0.309 0.000 1.084 1028 T CB 1.071 70.147 68.868 0.347 0.000 0.979 1028 T HN 0.121 8.483 8.240 0.204 0.000 0.532 1029 Q N 2.138 122.132 119.800 0.324 0.000 2.289 1029 Q HA 0.302 4.794 4.340 0.252 0.000 0.270 1029 Q C -2.077 174.150 176.000 0.379 0.000 1.038 1029 Q CA -1.651 54.330 55.803 0.296 0.000 0.812 1029 Q CB 3.933 32.809 28.738 0.229 0.000 1.300 1029 Q HN 0.430 8.918 8.270 0.364 0.000 0.427 1030 D N 4.289 124.898 120.400 0.347 0.000 2.449 1030 D HA -0.139 4.879 4.640 0.463 -0.101 0.236 1030 D C -0.066 176.445 176.300 0.350 0.000 1.149 1030 D CA 1.403 55.620 54.000 0.361 0.000 0.878 1030 D CB 0.434 41.378 40.800 0.240 0.000 1.198 1030 D HN 0.197 8.736 8.370 0.281 0.000 0.446 1031 G N 0.460 109.444 108.800 0.305 0.000 3.414 1031 G HA2 0.303 4.442 3.960 0.300 0.000 0.196 1031 G HA3 0.303 4.488 3.960 0.243 -0.080 0.196 1031 G C -0.315 174.689 174.900 0.174 0.000 1.486 1031 G CA -0.059 45.200 45.100 0.265 0.000 0.811 1031 G HN -0.480 7.978 8.290 0.280 0.000 0.704 1032 T N -2.546 112.084 114.554 0.126 0.000 3.023 1032 T HA -0.168 4.240 4.350 0.097 0.000 0.266 1032 T C 0.221 174.994 174.700 0.121 0.000 1.093 1032 T CA 0.867 63.028 62.100 0.101 0.000 1.129 1032 T CB 0.334 69.244 68.868 0.069 0.000 0.899 1032 T HN -0.427 7.877 8.240 0.107 0.000 0.491 1033 A N 1.296 124.214 122.820 0.163 0.000 2.366 1033 A HA 0.048 4.648 4.320 0.196 -0.163 0.272 1033 A C -2.007 175.779 177.584 0.337 0.000 1.135 1033 A CA -0.716 51.468 52.037 0.245 0.000 0.804 1033 A CB 1.073 20.265 19.000 0.319 0.000 1.064 1033 A HN -0.339 7.792 8.150 0.148 0.108 0.499 1034 Q N 2.611 122.551 119.800 0.234 0.000 2.337 1034 Q HA 0.189 4.906 4.340 0.167 -0.277 0.266 1034 Q C -0.121 175.745 176.000 -0.222 0.000 1.023 1034 Q CA -1.961 53.899 55.803 0.095 0.000 0.829 1034 Q CB 4.480 33.237 28.738 0.031 0.000 1.306 1034 Q HN 0.252 8.956 8.270 0.177 -0.328 0.449 1035 G N 1.941 110.447 108.800 -0.490 0.000 2.321 1035 G HA2 -0.359 2.897 3.960 -1.454 0.000 0.237 1035 G HA3 -0.359 3.206 3.960 -0.657 0.000 0.237 1035 G C -0.358 174.294 174.900 -0.413 0.000 1.282 1035 G CA 0.824 45.436 45.100 -0.814 0.000 0.886 1035 G HN 0.150 8.716 8.290 -0.290 -0.450 0.528 1036 N N 1.161 119.624 118.700 -0.395 0.000 2.936 1036 N HA -0.459 4.161 4.740 -0.199 0.000 0.236 1036 N C -0.356 175.069 175.510 -0.141 0.000 0.930 1036 N CA 1.858 54.781 53.050 -0.212 0.000 0.966 1036 N CB -0.464 37.930 38.487 -0.154 0.000 1.090 1036 N HN 0.216 8.291 8.380 -0.509 0.000 0.592 1037 R N -0.995 119.421 120.500 -0.141 0.000 2.144 1037 R HA 0.026 4.334 4.340 -0.053 0.000 0.195 1037 R C -0.317 175.964 176.300 -0.032 0.000 1.077 1037 R CA 2.129 58.190 56.100 -0.065 0.000 1.120 1037 R CB 1.357 31.636 30.300 -0.035 0.000 1.060 1037 R HN -0.497 7.569 8.270 -0.190 0.090 0.520 1038 D N -4.822 115.570 120.400 -0.014 0.000 2.380 1038 D HA 0.284 4.969 4.640 0.075 0.000 0.212 1038 D C -0.693 175.687 176.300 0.134 0.000 1.021 1038 D CA 1.779 55.835 54.000 0.093 0.000 0.884 1038 D CB 3.511 44.430 40.800 0.197 0.000 1.001 1038 D HN -0.128 8.210 8.370 -0.055 0.000 0.506 1039 Y N -7.124 113.089 120.300 -0.145 0.000 2.689 1039 Y HA 0.516 5.081 4.550 -0.151 -0.106 0.333 1039 Y C -2.910 172.866 175.900 -0.206 0.000 1.208 1039 Y CA -1.752 56.211 58.100 -0.229 0.000 1.055 1039 Y CB 1.868 39.995 38.460 -0.555 0.000 1.304 1039 Y HN -0.801 7.339 8.280 -0.233 0.000 0.455 1040 I N 0.940 121.413 120.570 -0.162 0.000 2.312 1040 I HA 0.462 4.458 4.170 -0.290 0.000 0.290 1040 I C -1.643 174.391 176.117 -0.138 0.000 1.008 1040 I CA -4.673 56.510 61.300 -0.196 0.000 1.226 1040 I CB -0.116 37.843 38.000 -0.068 0.000 1.371 1040 I HN -0.120 8.090 8.210 -0.001 0.000 0.468 1041 P HA 0.022 4.524 4.420 0.136 0.000 0.271 1041 P C -1.456 175.860 177.300 0.028 0.000 1.218 1041 P CA -0.651 62.416 63.100 -0.054 0.000 0.780 1041 P CB 0.626 32.250 31.700 -0.127 0.000 0.901 1042 V N 0.727 120.701 119.914 0.100 0.000 3.012 1042 V HA 0.399 4.534 4.120 0.025 0.000 0.307 1042 V C -2.381 173.709 176.094 -0.007 0.000 1.166 1042 V CA -2.285 60.058 62.300 0.072 0.000 0.974 1042 V CB 3.597 35.515 31.823 0.160 0.000 1.040 1042 V HN 0.054 8.338 8.190 0.157 0.000 0.428 1043 E N 3.384 123.483 120.200 -0.168 0.000 2.383 1043 E HA 0.869 4.961 4.350 -0.652 -0.134 0.275 1043 E C -1.912 174.346 176.600 -0.569 0.000 0.918 1043 E CA -1.748 54.391 56.400 -0.435 0.000 0.764 1043 E CB 3.248 32.822 29.700 -0.210 0.000 1.252 1043 E HN 0.072 8.357 8.360 -0.125 0.000 0.449 1044 G N -1.153 107.116 108.800 -0.885 0.000 2.364 1044 G HA2 -0.035 3.797 3.960 -0.214 0.000 0.286 1044 G HA3 -0.035 3.781 3.960 -0.240 0.000 0.286 1044 G C -2.913 171.886 174.900 -0.169 0.000 1.241 1044 G CA 0.541 45.411 45.100 -0.382 0.000 0.887 1044 G HN -0.028 7.559 8.290 -1.172 0.000 0.484 1045 E N -0.330 119.931 120.200 0.103 0.000 2.227 1045 E HA 0.626 5.240 4.350 0.201 -0.143 0.268 1045 E C -0.494 176.251 176.600 0.242 0.000 0.907 1045 E CA -1.244 55.267 56.400 0.184 0.000 0.786 1045 E CB 2.620 32.383 29.700 0.106 0.000 1.191 1045 E HN 0.019 8.442 8.360 0.106 0.000 0.411 1046 L N 4.396 125.740 121.223 0.202 0.000 2.277 1046 L HA 0.284 4.581 4.340 -0.072 0.000 0.284 1046 L C -1.572 175.314 176.870 0.026 0.000 1.028 1046 L CA -0.972 53.877 54.840 0.014 0.000 0.835 1046 L CB 0.762 42.812 42.059 -0.015 0.000 1.215 1046 L HN 0.577 8.948 8.230 0.234 0.000 0.425 1047 L N 5.215 126.405 121.223 -0.056 0.000 2.262 1047 L HA 0.443 5.031 4.340 0.169 -0.147 0.288 1047 L C -1.456 175.358 176.870 -0.094 0.000 1.035 1047 L CA -1.141 53.718 54.840 0.032 0.000 0.820 1047 L CB 1.335 43.416 42.059 0.037 0.000 1.204 1047 L HN 0.338 8.508 8.230 -0.101 0.000 0.424 1048 F N 7.315 127.270 119.950 0.008 0.000 2.404 1048 F HA 0.395 5.098 4.527 -0.051 -0.206 0.358 1048 F C -0.238 175.544 175.800 -0.029 0.000 1.120 1048 F CA -0.958 57.028 58.000 -0.023 0.000 1.144 1048 F CB 0.848 39.843 39.000 -0.008 0.000 1.133 1048 F HN 0.924 9.496 8.300 0.454 0.000 0.495 1049 Q N 3.749 123.592 119.800 0.073 0.000 2.318 1049 Q HA 0.453 4.805 4.340 0.020 0.000 0.222 1049 Q C -1.798 174.232 176.000 0.051 0.000 1.003 1049 Q CA -2.435 53.386 55.803 0.029 0.000 0.936 1049 Q CB -0.559 28.166 28.738 -0.022 0.000 1.204 1049 Q HN 0.276 8.782 8.270 0.009 -0.231 0.524 1050 P HA -0.388 4.051 4.420 0.031 0.000 0.262 1050 P C 0.408 177.727 177.300 0.032 0.000 1.182 1050 P CA 1.414 64.528 63.100 0.024 0.000 0.761 1050 P CB -0.425 31.277 31.700 0.004 0.000 0.795 1051 G N 3.147 111.974 108.800 0.045 0.000 2.241 1051 G HA2 -0.474 3.516 3.960 0.051 0.000 0.244 1051 G HA3 -0.474 3.510 3.960 0.041 0.000 0.244 1051 G C -0.694 174.251 174.900 0.075 0.000 0.998 1051 G CA -0.142 44.989 45.100 0.051 0.000 0.621 1051 G HN 0.346 8.665 8.290 0.047 0.000 0.519 1052 E N 1.442 121.697 120.200 0.091 0.000 2.257 1052 E HA -0.030 4.349 4.350 0.048 0.000 0.278 1052 E C -0.838 175.894 176.600 0.221 0.000 1.049 1052 E CA -0.555 55.910 56.400 0.108 0.000 0.876 1052 E CB 0.875 30.620 29.700 0.076 0.000 1.035 1052 E HN -0.545 7.803 8.360 0.093 0.068 0.419 1053 A N 7.147 130.108 122.820 0.236 0.000 2.343 1053 A HA 0.206 4.657 4.320 0.218 0.000 0.223 1053 A C -1.596 176.284 177.584 0.494 0.000 1.214 1053 A CA 0.455 52.683 52.037 0.319 0.000 0.900 1053 A CB 1.413 20.610 19.000 0.328 0.000 0.942 1053 A HN 0.626 8.897 8.150 0.202 0.000 0.507 1054 W N -6.131 115.312 121.300 0.239 0.000 3.059 1054 W HA 0.829 5.834 4.660 0.309 -0.159 0.329 1054 W C -2.559 174.029 176.519 0.114 0.000 1.246 1054 W CA -1.622 55.855 57.345 0.220 0.000 1.190 1054 W CB 1.439 30.966 29.460 0.111 0.000 1.423 1054 W HN -0.704 7.525 8.180 0.081 0.000 0.571 1055 K N -1.210 119.277 120.400 0.145 0.000 2.480 1055 K HA 0.403 4.456 4.320 -0.445 0.000 0.258 1055 K C -2.454 174.223 176.600 0.128 0.000 0.990 1055 K CA -1.404 54.791 56.287 -0.152 0.000 0.857 1055 K CB 4.444 36.754 32.500 -0.316 0.000 1.384 1055 K HN 0.387 8.847 8.250 0.350 0.000 0.446 1056 E N 2.293 122.509 120.200 0.027 0.000 2.155 1056 E HA 0.300 4.855 4.350 0.109 -0.139 0.264 1056 E C -0.957 175.621 176.600 -0.037 0.000 0.886 1056 E CA -1.204 55.242 56.400 0.076 0.000 0.752 1056 E CB 1.271 31.061 29.700 0.150 0.000 1.133 1056 E HN 0.205 8.506 8.360 -0.098 0.000 0.414 1057 L N 6.113 127.303 121.223 -0.056 0.000 2.371 1057 L HA 0.167 4.429 4.340 -0.131 0.000 0.272 1057 L C -1.000 175.851 176.870 -0.031 0.000 1.124 1057 L CA -0.100 54.685 54.840 -0.091 0.000 0.816 1057 L CB 1.380 43.376 42.059 -0.105 0.000 1.129 1057 L HN 0.449 8.660 8.230 -0.031 0.000 0.448 1058 Q N 1.789 121.589 119.800 -0.000 0.000 2.363 1058 Q HA 0.546 5.108 4.340 0.020 -0.209 0.265 1058 Q C -1.004 175.038 176.000 0.070 0.000 1.032 1058 Q CA -1.214 54.606 55.803 0.028 0.000 0.746 1058 Q CB 1.611 30.362 28.738 0.022 0.000 1.237 1058 Q HN 0.270 8.540 8.270 -0.001 0.000 0.475 1059 V N 6.444 126.417 119.914 0.098 0.000 2.370 1059 V HA 0.191 4.389 4.120 0.131 0.000 0.279 1059 V C -0.790 175.371 176.094 0.112 0.000 1.029 1059 V CA -1.110 61.271 62.300 0.136 0.000 0.870 1059 V CB 1.624 33.577 31.823 0.215 0.000 0.984 1059 V HN 0.355 8.600 8.190 0.091 0.000 0.451 1060 K N 7.139 127.590 120.400 0.085 0.000 2.350 1060 K HA -0.008 4.499 4.320 0.063 -0.149 0.279 1060 K C -0.637 176.011 176.600 0.079 0.000 1.027 1060 K CA 0.351 56.677 56.287 0.065 0.000 0.969 1060 K CB 0.471 32.993 32.500 0.037 0.000 0.954 1060 K HN 0.405 8.703 8.250 0.080 0.000 0.474 1061 L N 1.977 123.248 121.223 0.079 0.000 2.331 1061 L HA 0.313 4.832 4.340 0.120 -0.108 0.275 1061 L C -0.763 176.141 176.870 0.057 0.000 1.022 1061 L CA -1.343 53.554 54.840 0.094 0.000 0.812 1061 L CB 1.934 44.057 42.059 0.106 0.000 1.257 1061 L HN 0.018 8.164 8.230 0.069 0.125 0.435 1062 L N 1.169 122.424 121.223 0.053 0.000 2.334 1062 L HA 0.379 4.730 4.340 0.018 0.000 0.273 1062 L C -0.762 176.127 176.870 0.031 0.000 1.013 1062 L CA -1.346 53.510 54.840 0.025 0.000 0.816 1062 L CB 2.511 44.569 42.059 -0.001 0.000 1.278 1062 L HN 0.042 8.213 8.230 0.071 0.101 0.431 1063 E N 1.208 121.421 120.200 0.021 0.000 2.277 1063 E HA 0.131 4.497 4.350 0.027 0.000 0.274 1063 E C -0.311 176.298 176.600 0.015 0.000 1.022 1063 E CA -0.118 56.294 56.400 0.021 0.000 0.853 1063 E CB 0.716 30.426 29.700 0.017 0.000 1.086 1063 E HN 0.097 8.466 8.360 0.015 0.000 0.397 1075 Q N 1.822 121.630 119.800 0.012 0.000 2.241 1075 Q HA 0.225 4.574 4.340 0.015 0.000 0.254 1075 Q C -1.672 174.337 176.000 0.015 0.000 0.917 1075 Q CA -0.619 55.194 55.803 0.016 0.000 0.919 1075 Q CB 1.843 30.593 28.738 0.020 0.000 1.237 1075 Q HN -0.141 8.470 8.270 0.013 -0.333 0.434 1076 V N 4.467 124.390 119.914 0.015 0.000 2.612 1076 V HA 0.585 4.915 4.120 0.011 -0.204 0.301 1076 V C -0.785 175.319 176.094 0.016 0.000 1.059 1076 V CA -1.207 61.100 62.300 0.011 0.000 0.886 1076 V CB 2.320 34.143 31.823 -0.000 0.000 1.007 1076 V HN 0.285 8.485 8.190 0.017 0.000 0.426 1077 R N 5.044 125.557 120.500 0.022 0.000 2.771 1077 R HA 0.600 4.958 4.340 0.030 0.000 0.274 1077 R C -1.970 174.334 176.300 0.008 0.000 0.987 1077 R CA -1.775 54.346 56.100 0.035 0.000 0.908 1077 R CB 4.908 35.253 30.300 0.075 0.000 1.213 1077 R HN 0.190 8.474 8.270 0.022 0.000 0.468 1078 R N -0.141 120.349 120.500 -0.017 0.000 2.686 1078 R HA 1.085 5.510 4.340 -0.215 -0.213 0.286 1078 R C -0.810 175.396 176.300 -0.156 0.000 0.969 1078 R CA -1.383 54.622 56.100 -0.160 0.000 0.898 1078 R CB 3.861 34.031 30.300 -0.217 0.000 1.183 1078 R HN 0.218 8.495 8.270 0.012 0.000 0.456 1079 F N -0.690 118.990 119.950 -0.450 0.000 2.654 1079 F HA 0.506 4.854 4.527 -0.431 -0.080 0.334 1079 F C -2.522 172.848 175.800 -0.717 0.000 1.078 1079 F CA -2.314 55.363 58.000 -0.539 0.000 0.986 1079 F CB 2.903 41.484 39.000 -0.698 0.000 1.362 1079 F HN 0.307 8.208 8.300 -0.665 0.000 0.498 1080 H N -3.077 116.015 119.070 0.038 0.000 2.797 1080 H HA 0.842 5.447 4.556 -0.198 -0.168 0.372 1080 H C -0.619 174.748 175.328 0.066 0.000 1.168 1080 H CA -1.546 54.473 56.048 -0.049 0.000 1.163 1080 H CB 4.269 34.037 29.762 0.010 0.000 1.778 1080 H HN 0.324 8.743 8.280 0.232 0.000 0.551 1081 V N -0.094 119.869 119.914 0.082 0.000 2.638 1081 V HA 0.565 5.212 4.120 0.281 -0.359 0.306 1081 V C -1.589 174.668 176.094 0.273 0.000 1.052 1081 V CA -1.491 60.911 62.300 0.170 0.000 0.885 1081 V CB 2.741 34.605 31.823 0.069 0.000 0.999 1081 V HN 0.385 8.550 8.190 -0.041 0.000 0.424 1082 Q N 4.126 124.171 119.800 0.407 0.000 2.365 1082 Q HA 0.602 5.372 4.340 0.509 -0.125 0.269 1082 Q C -1.123 175.146 176.000 0.448 0.000 1.061 1082 Q CA -1.588 54.477 55.803 0.438 0.000 0.816 1082 Q CB 4.050 32.958 28.738 0.283 0.000 1.325 1082 Q HN 0.453 8.954 8.270 0.384 0.000 0.446 1083 L N 2.512 123.975 121.223 0.399 0.000 2.343 1083 L HA 0.692 5.379 4.340 0.232 -0.208 0.275 1083 L C -0.130 176.833 176.870 0.156 0.000 1.056 1083 L CA -1.176 53.797 54.840 0.222 0.000 0.804 1083 L CB 1.524 43.630 42.059 0.077 0.000 1.203 1083 L HN 0.182 8.690 8.230 0.463 0.000 0.440 1084 S N -0.024 115.735 115.700 0.099 0.000 2.672 1084 S HA 0.140 4.617 4.470 0.011 0.000 0.271 1084 S C -1.670 172.936 174.600 0.011 0.000 1.171 1084 S CA -0.955 57.268 58.200 0.039 0.000 0.817 1084 S CB 2.969 66.196 63.200 0.045 0.000 1.150 1084 S HN 0.487 8.861 8.310 0.106 0.000 0.478 1085 N N -0.459 118.228 118.700 -0.022 0.000 2.696 1085 N HA -0.212 4.492 4.740 -0.060 0.000 0.256 1085 N C -2.222 173.246 175.510 -0.070 0.000 1.031 1085 N CA 0.038 53.059 53.050 -0.047 0.000 0.730 1085 N CB -0.792 37.673 38.487 -0.037 0.000 0.894 1085 N HN 0.403 8.766 8.380 -0.029 0.000 0.544 1086 P HA 0.286 4.829 4.420 -0.081 -0.171 0.268 1086 P C -0.443 176.745 177.300 -0.188 0.000 1.204 1086 P CA 0.140 63.170 63.100 -0.117 0.000 0.768 1086 P CB 0.809 32.423 31.700 -0.143 0.000 0.842 1087 K N 2.662 122.925 120.400 -0.228 0.000 2.444 1087 K HA 0.229 4.316 4.320 -0.388 0.000 0.252 1087 K C -0.689 175.727 176.600 -0.307 0.000 0.993 1087 K CA -1.163 54.860 56.287 -0.440 0.000 0.847 1087 K CB 3.871 35.884 32.500 -0.811 0.000 1.340 1087 K HN 0.098 8.252 8.250 -0.160 0.000 0.446 1088 F N -3.562 116.361 119.950 -0.044 0.000 3.074 1088 F HA -0.322 4.188 4.527 -0.028 0.000 0.289 1088 F C -0.471 175.296 175.800 -0.054 0.000 0.863 1088 F CA 0.794 58.774 58.000 -0.034 0.000 1.121 1088 F CB -2.306 36.688 39.000 -0.010 0.000 1.169 1088 F HN 0.508 8.495 8.300 -0.521 0.000 0.570 1089 G N -6.782 102.015 108.800 -0.005 0.000 2.176 1089 G HA2 -0.350 3.549 3.960 -0.102 0.000 0.232 1089 G HA3 -0.350 3.618 3.960 0.012 0.000 0.232 1089 G C -1.550 173.232 174.900 -0.197 0.000 0.986 1089 G CA -0.423 44.637 45.100 -0.066 0.000 0.643 1089 G HN -0.015 8.198 8.290 -0.081 0.028 0.522 1090 A N -0.582 122.114 122.820 -0.206 0.000 2.332 1090 A HA 0.073 4.442 4.320 -0.115 -0.118 0.258 1090 A C -1.271 176.022 177.584 -0.485 0.000 1.087 1090 A CA 0.133 52.044 52.037 -0.210 0.000 0.802 1090 A CB 1.520 20.458 19.000 -0.104 0.000 1.042 1090 A HN -0.824 7.195 8.150 -0.149 0.041 0.489 1091 H N -1.534 117.506 119.070 -0.050 0.000 2.865 1091 H HA 0.256 4.785 4.556 -0.045 0.000 0.372 1091 H C -1.188 174.109 175.328 -0.051 0.000 1.173 1091 H CA -1.605 54.415 56.048 -0.046 0.000 1.147 1091 H CB 3.795 33.536 29.762 -0.036 0.000 1.805 1091 H HN 0.083 8.369 8.280 0.011 0.000 0.553 1092 L N 1.692 122.963 121.223 0.078 0.000 2.292 1092 L HA 0.441 4.969 4.340 0.027 -0.172 0.284 1092 L C 0.433 177.348 176.870 0.075 0.000 1.065 1092 L CA -0.243 54.621 54.840 0.040 0.000 0.806 1092 L CB 0.645 42.693 42.059 -0.019 0.000 1.175 1092 L HN 0.342 8.621 8.230 0.082 0.000 0.431 1093 G N 2.345 111.195 108.800 0.083 0.000 2.671 1093 G HA2 0.229 4.240 3.960 0.085 0.000 0.275 1093 G HA3 0.229 4.227 3.960 0.064 0.000 0.275 1093 G C -1.974 173.021 174.900 0.158 0.000 1.368 1093 G CA -0.815 44.341 45.100 0.093 0.000 1.044 1093 G HN 0.341 8.562 8.290 0.063 0.107 0.543 1094 Q N -1.139 118.730 119.800 0.114 0.000 2.322 1094 Q HA 0.391 4.803 4.340 0.120 0.000 0.265 1094 Q C -1.423 174.620 176.000 0.072 0.000 0.985 1094 Q CA -2.710 53.153 55.803 0.100 0.000 0.849 1094 Q CB 0.659 29.439 28.738 0.069 0.000 1.274 1094 Q HN 0.020 8.340 8.270 0.083 0.000 0.449 1095 P HA 0.275 4.662 4.420 -0.055 0.000 0.288 1095 P C -1.426 175.959 177.300 0.142 0.000 1.267 1095 P CA -0.882 62.239 63.100 0.034 0.000 0.815 1095 P CB 1.895 33.615 31.700 0.034 0.000 0.989 1096 H N -3.603 115.586 119.070 0.199 0.000 2.586 1096 H HA 0.031 4.674 4.556 0.144 0.000 0.273 1096 H C -1.167 174.403 175.328 0.403 0.000 0.997 1096 H CA 0.014 56.188 56.048 0.210 0.000 1.177 1096 H CB 0.406 30.233 29.762 0.108 0.000 1.471 1096 H HN 0.334 8.289 8.280 -0.542 0.000 0.538 1097 S N -0.963 114.856 115.700 0.198 0.000 2.599 1097 S HA 1.046 5.979 4.470 0.486 -0.171 0.287 1097 S C -0.888 173.746 174.600 0.057 0.000 1.105 1097 S CA -1.657 56.696 58.200 0.256 0.000 0.899 1097 S CB 3.004 66.266 63.200 0.104 0.000 1.100 1097 S HN -0.700 7.563 8.310 -0.079 0.000 0.482 1098 T N 0.734 115.167 114.554 -0.202 0.000 2.864 1098 T HA 0.358 4.742 4.350 -0.160 -0.129 0.299 1098 T C -1.587 172.998 174.700 -0.192 0.000 1.166 1098 T CA -1.471 60.458 62.100 -0.285 0.000 1.007 1098 T CB 1.539 70.069 68.868 -0.563 0.000 1.219 1098 T HN 0.524 8.620 8.240 -0.241 0.000 0.506 1099 T N 7.151 121.595 114.554 -0.184 0.000 2.812 1099 T HA 0.523 4.804 4.350 -0.376 -0.156 0.282 1099 T C -1.505 172.973 174.700 -0.369 0.000 0.990 1099 T CA -0.380 61.554 62.100 -0.278 0.000 0.960 1099 T CB 1.661 70.435 68.868 -0.157 0.000 0.948 1099 T HN 0.056 8.188 8.240 -0.180 0.000 0.438 1100 I N 6.642 126.813 120.570 -0.666 0.000 2.312 1100 I HA 0.358 4.465 4.170 -0.369 -0.159 0.290 1100 I C -1.276 174.518 176.117 -0.537 0.000 1.008 1100 I CA -2.725 58.173 61.300 -0.671 0.000 1.226 1100 I CB -0.115 37.117 38.000 -1.280 0.000 1.371 1100 I HN 0.767 8.432 8.210 -0.908 0.000 0.468 1101 I N 7.993 128.401 120.570 -0.270 0.000 2.304 1101 I HA 0.173 4.354 4.170 -0.175 -0.116 0.291 1101 I C -1.139 174.924 176.117 -0.089 0.000 1.018 1101 I CA -0.331 60.871 61.300 -0.163 0.000 1.260 1101 I CB 0.725 38.659 38.000 -0.110 0.000 1.390 1101 I HN 0.621 8.709 8.210 -0.203 0.000 0.475 1102 I N 8.118 128.663 120.570 -0.042 0.000 2.312 1102 I HA 0.585 5.124 4.170 0.017 -0.359 0.290 1102 I C -0.832 175.295 176.117 0.016 0.000 1.008 1102 I CA -0.975 60.336 61.300 0.018 0.000 1.226 1102 I CB 0.400 38.451 38.000 0.085 0.000 1.371 1102 I HN 0.815 9.000 8.210 -0.041 0.000 0.468 1103 R N 6.076 126.584 120.500 0.013 0.000 2.828 1103 R HA 0.724 5.220 4.340 0.011 -0.150 0.264 1103 R C -0.853 175.457 176.300 0.018 0.000 1.022 1103 R CA -2.385 53.722 56.100 0.011 0.000 1.021 1103 R CB 3.002 33.303 30.300 0.003 0.000 1.163 1103 R HN 0.326 8.604 8.270 0.013 0.000 0.494 1104 D N 2.205 122.615 120.400 0.016 0.000 2.362 1104 D HA 0.158 4.810 4.640 0.019 0.000 0.242 1104 D C -0.880 175.428 176.300 0.013 0.000 1.132 1104 D CA -0.879 53.130 54.000 0.016 0.000 0.907 1104 D CB 0.049 40.857 40.800 0.014 0.000 1.195 1104 D HN -0.332 8.046 8.370 0.013 0.000 0.429 1105 P HA 0.000 4.427 4.420 0.011 0.000 0.216 1105 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1105 P CB 0.000 31.707 31.700 0.012 0.000 0.726