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 2enn_1_A DATA FIRST_RESID 137 DATA SEQUENCE GSSGSSGQRR GAIKQAKVHH VKCHEFTATF FPQPTFCSVC HEFVWGLNKQ DATA SEQUENCE GYQCRQCNAA IHKKCIDKVI AKCTGSA 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.000 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 137 G C 0.000 174.900 174.900 0.000 0.000 0.000 137 G CA 0.000 45.100 45.100 0.000 0.000 0.000 138 S N -0.186 115.514 115.700 0.000 0.000 2.636 138 S HA 0.803 5.273 4.470 0.000 0.000 0.268 138 S C -1.379 173.221 174.600 0.000 0.000 1.159 138 S CA -0.647 57.553 58.200 0.000 0.000 0.815 138 S CB 1.300 64.500 63.200 0.000 0.000 1.130 138 S HN 1.053 9.363 8.310 0.000 0.000 0.471 139 S N 0.118 115.818 115.700 0.000 0.000 2.565 139 S HA 0.724 5.194 4.470 0.000 0.000 0.274 139 S C -1.501 173.099 174.600 0.000 0.000 1.144 139 S CA -0.838 57.362 58.200 0.000 0.000 0.849 139 S CB 1.703 64.903 63.200 0.000 0.000 1.103 139 S HN 0.475 8.785 8.310 0.000 0.000 0.455 140 G N 0.432 109.232 108.800 0.000 0.000 2.725 140 G HA2 0.220 4.180 3.960 0.000 0.000 0.288 140 G HA3 0.220 4.180 3.960 0.000 0.000 0.288 140 G C -1.462 173.438 174.900 0.000 0.000 1.399 140 G CA -0.140 44.961 45.100 0.000 0.000 0.859 140 G HN -0.135 8.155 8.290 0.000 0.000 0.479 141 S N 0.188 115.888 115.700 0.000 0.000 2.519 141 S HA 0.307 4.777 4.470 0.000 0.000 0.309 141 S C 0.605 175.205 174.600 0.000 0.000 1.100 141 S CA -0.766 57.434 58.200 0.000 0.000 1.059 141 S CB 2.864 66.064 63.200 0.000 0.000 1.008 141 S HN -0.010 8.300 8.310 0.000 0.000 0.478 142 S N 6.688 122.388 115.700 0.000 0.000 2.372 142 S HA -0.221 4.249 4.470 0.000 0.000 0.227 142 S C 0.764 175.364 174.600 0.000 0.000 1.044 142 S CA 0.889 59.089 58.200 0.000 0.000 1.050 142 S CB 0.475 63.675 63.200 0.000 0.000 0.901 142 S HN 0.453 8.763 8.310 0.000 0.000 0.447 143 G N -0.329 108.471 108.800 0.000 0.000 2.767 143 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 143 G HA3 -0.120 3.840 3.960 0.001 0.000 0.686 143 G C -1.951 172.949 174.900 0.001 0.000 1.213 143 G CA -0.572 44.528 45.100 0.000 0.000 0.803 143 G HN -0.497 7.791 8.290 0.000 0.002 0.603 144 Q N 1.848 121.649 119.800 0.001 0.000 2.331 144 Q HA 0.263 4.603 4.340 0.001 0.000 0.267 144 Q C -0.709 175.292 176.000 0.001 0.000 1.006 144 Q CA -0.519 55.285 55.803 0.001 0.000 0.818 144 Q CB 1.257 29.995 28.738 0.001 0.000 1.276 144 Q HN 0.199 8.470 8.270 0.001 0.000 0.450 145 R N 3.812 124.313 120.500 0.001 0.000 2.744 145 R HA 0.453 4.793 4.340 0.001 0.000 0.279 145 R C -0.779 175.521 176.300 0.001 0.000 0.977 145 R CA -0.281 55.819 56.100 0.001 0.000 0.906 145 R CB 1.622 31.923 30.300 0.001 0.000 1.197 145 R HN 0.417 8.687 8.270 0.001 0.000 0.463 146 R N 0.259 120.760 120.500 0.001 0.000 2.905 146 R HA 0.435 4.776 4.340 0.002 0.000 0.260 146 R C -0.518 175.783 176.300 0.002 0.000 1.086 146 R CA -0.821 55.280 56.100 0.002 0.000 0.978 146 R CB 1.011 31.312 30.300 0.001 0.000 1.215 146 R HN 0.391 8.662 8.270 0.001 0.000 0.480 147 G N -0.992 107.809 108.800 0.002 0.000 2.596 147 G HA2 -0.161 3.801 3.960 0.003 0.000 0.233 147 G HA3 -0.161 3.801 3.960 0.003 0.000 0.233 147 G C -1.363 173.539 174.900 0.003 0.000 2.234 147 G CA -0.449 44.653 45.100 0.003 0.000 0.878 147 G HN 0.006 8.297 8.290 0.002 0.000 0.491 148 A N 0.498 123.320 122.820 0.003 0.000 3.012 148 A HA 0.278 4.601 4.320 0.004 0.000 0.295 148 A C -0.708 176.879 177.584 0.004 0.000 1.338 148 A CA -0.257 51.782 52.037 0.004 0.000 0.981 148 A CB 0.249 19.251 19.000 0.003 0.000 1.091 148 A HN -0.003 8.149 8.150 0.003 0.000 0.602 149 I N -1.684 118.889 120.570 0.005 0.000 2.439 149 I HA 0.147 4.320 4.170 0.005 0.000 0.285 149 I C -1.237 174.884 176.117 0.007 0.000 1.021 149 I CA -0.021 61.282 61.300 0.005 0.000 1.091 149 I CB 1.159 39.161 38.000 0.004 0.000 1.242 149 I HN -0.474 7.650 8.210 0.004 0.089 0.439 150 K N 7.496 127.901 120.400 0.008 0.000 2.161 150 K HA -0.027 4.299 4.320 0.010 0.000 0.205 150 K C -0.223 176.384 176.600 0.011 0.000 1.035 150 K CA 0.854 57.147 56.287 0.011 0.000 0.970 150 K CB 0.520 33.029 32.500 0.014 0.000 0.866 150 K HN 0.282 8.537 8.250 0.008 0.000 0.461 151 Q N -2.013 117.794 119.800 0.011 0.000 2.545 151 Q HA 0.072 4.417 4.340 0.008 0.000 0.273 151 Q C -2.042 173.961 176.000 0.005 0.000 0.975 151 Q CA 0.096 55.905 55.803 0.010 0.000 0.876 151 Q CB 1.869 30.617 28.738 0.017 0.000 1.472 151 Q HN -0.376 7.901 8.270 0.011 0.000 0.389 152 A N 4.026 126.845 122.820 -0.002 0.000 2.408 152 A HA 0.516 4.828 4.320 -0.013 0.000 0.295 152 A C -1.546 176.024 177.584 -0.024 0.000 1.040 152 A CA 0.185 52.215 52.037 -0.012 0.000 0.707 152 A CB 1.161 20.156 19.000 -0.009 0.000 1.235 152 A HN 0.376 8.526 8.150 -0.000 0.000 0.418 153 K N 2.080 122.450 120.400 -0.050 0.000 2.642 153 K HA 0.102 4.391 4.320 -0.051 0.000 0.290 153 K C -2.116 174.381 176.600 -0.171 0.000 1.006 153 K CA -0.326 55.912 56.287 -0.082 0.000 0.869 153 K CB 1.250 33.708 32.500 -0.070 0.000 1.499 153 K HN -0.028 8.190 8.250 -0.054 0.000 0.403 154 V N 0.646 120.454 119.914 -0.176 0.000 2.841 154 V HA 0.223 4.108 4.120 -0.392 0.000 0.310 154 V C -0.589 175.385 176.094 -0.200 0.000 1.090 154 V CA -0.949 61.205 62.300 -0.243 0.000 0.930 154 V CB 2.744 34.515 31.823 -0.087 0.000 1.014 154 V HN 0.152 8.287 8.190 -0.092 0.000 0.425 155 H N 5.445 124.526 119.070 0.018 0.000 2.562 155 H HA 0.291 4.896 4.556 0.082 0.000 0.314 155 H C -1.130 174.168 175.328 -0.051 0.000 1.079 155 H CA -1.154 54.908 56.048 0.024 0.000 1.349 155 H CB 0.987 30.738 29.762 -0.018 0.000 1.432 155 H HN 0.509 8.548 8.280 -0.401 0.000 0.479 156 H N 6.271 125.369 119.070 0.046 0.000 2.724 156 H HA 0.274 4.938 4.556 -0.097 -0.166 0.278 156 H C -0.649 174.675 175.328 -0.006 0.000 1.159 156 H CA -0.169 55.859 56.048 -0.033 0.000 1.254 156 H CB -0.389 29.346 29.762 -0.045 0.000 1.412 156 H HN 0.490 8.958 8.280 0.312 0.000 0.488 157 V N 5.819 125.744 119.914 0.019 0.000 2.376 157 V HA 0.001 4.192 4.120 0.117 0.000 0.287 157 V C -0.944 175.223 176.094 0.122 0.000 1.015 157 V CA -0.608 61.763 62.300 0.119 0.000 0.834 157 V CB 1.327 33.322 31.823 0.287 0.000 1.001 157 V HN 0.529 8.624 8.190 -0.159 0.000 0.428 158 K N 5.149 125.603 120.400 0.089 0.000 3.096 158 K HA -0.382 3.955 4.320 0.029 0.000 0.266 158 K C -1.075 175.364 176.600 -0.269 0.000 1.043 158 K CA 0.876 57.200 56.287 0.061 0.000 0.758 158 K CB -1.536 31.128 32.500 0.273 0.000 1.260 158 K HN 0.827 9.123 8.250 0.076 0.000 0.481 159 C N -4.221 114.916 119.300 -0.272 0.000 4.529 159 C HA -0.423 3.927 4.460 -0.184 0.000 0.296 159 C C -2.455 172.083 174.990 -0.754 0.000 1.353 159 C CA 1.166 59.940 59.018 -0.408 0.000 2.011 159 C CB -1.290 26.221 27.740 -0.380 0.000 1.235 159 C HN 0.116 8.274 8.230 -0.108 0.008 0.784 160 H N -2.451 116.402 119.070 -0.361 0.000 2.689 160 H HA 0.309 4.579 4.556 -0.477 0.000 0.346 160 H C -0.961 173.848 175.328 -0.865 0.000 1.037 160 H CA -1.037 54.617 56.048 -0.656 0.000 1.234 160 H CB 2.405 31.591 29.762 -0.961 0.000 1.572 160 H HN -0.643 7.319 8.280 -0.363 0.100 0.524 161 E N 5.156 125.004 120.200 -0.587 0.000 1.932 161 E HA 0.330 4.549 4.350 -0.607 -0.232 0.259 161 E C -0.482 175.938 176.600 -0.300 0.000 1.099 161 E CA -1.454 54.639 56.400 -0.512 0.000 0.970 161 E CB -0.283 29.178 29.700 -0.398 0.000 1.143 161 E HN -0.106 8.001 8.360 -0.423 0.000 0.441 162 F N 5.191 125.088 119.950 -0.088 0.000 2.506 162 F HA -0.058 4.487 4.527 0.031 0.000 0.371 162 F C -0.224 175.598 175.800 0.036 0.000 1.078 162 F CA -0.477 57.484 58.000 -0.065 0.000 1.195 162 F CB -0.191 38.577 39.000 -0.387 0.000 1.099 162 F HN -0.458 7.579 8.300 -0.439 0.000 0.548 163 T N 0.540 115.295 114.554 0.335 0.000 2.840 163 T HA 0.247 4.737 4.350 0.232 0.000 0.287 163 T C -0.322 174.530 174.700 0.253 0.000 0.991 163 T CA -2.582 59.660 62.100 0.237 0.000 0.964 163 T CB 1.786 70.701 68.868 0.079 0.000 0.954 163 T HN -0.318 8.140 8.240 0.363 0.000 0.438 164 A N 7.370 130.338 122.820 0.247 0.000 2.519 164 A HA -0.133 4.303 4.320 -0.127 -0.192 0.275 164 A C -0.338 177.137 177.584 -0.181 0.000 1.082 164 A CA 0.901 52.928 52.037 -0.017 0.000 0.841 164 A CB -0.684 18.299 19.000 -0.029 0.000 0.984 164 A HN 0.490 8.832 8.150 0.320 0.000 0.531 165 T N 3.407 117.749 114.554 -0.354 0.000 2.900 165 T HA 0.212 4.382 4.350 -0.300 0.000 0.295 165 T C -1.735 172.511 174.700 -0.757 0.000 1.044 165 T CA -1.297 60.517 62.100 -0.477 0.000 0.995 165 T CB 2.050 70.617 68.868 -0.501 0.000 1.072 165 T HN -0.542 7.483 8.240 -0.359 0.000 0.473 166 F N 4.324 124.023 119.950 -0.418 0.000 2.332 166 F HA 0.227 4.610 4.527 -0.240 0.000 0.368 166 F C -0.443 175.167 175.800 -0.316 0.000 1.110 166 F CA -1.486 56.335 58.000 -0.297 0.000 1.087 166 F CB 0.672 39.594 39.000 -0.131 0.000 1.235 166 F HN 0.284 8.491 8.300 -0.155 0.000 0.470 167 F N 5.556 125.593 119.950 0.145 0.000 2.466 167 F HA 0.188 4.759 4.527 0.074 0.000 0.363 167 F C -0.828 175.041 175.800 0.116 0.000 1.109 167 F CA -2.819 55.236 58.000 0.091 0.000 1.161 167 F CB -0.340 38.680 39.000 0.034 0.000 1.117 167 F HN 0.297 8.650 8.300 0.088 0.000 0.539 168 P HA -0.094 4.412 4.420 0.142 0.000 0.234 168 P C -1.429 175.965 177.300 0.157 0.000 1.167 168 P CA 0.640 63.832 63.100 0.154 0.000 0.763 168 P CB -0.053 31.704 31.700 0.095 0.000 0.835 169 Q N -2.008 117.902 119.800 0.182 0.000 2.413 169 Q HA 0.464 4.873 4.340 0.115 0.000 0.276 169 Q C -2.784 173.297 176.000 0.136 0.000 1.099 169 Q CA -3.863 52.017 55.803 0.128 0.000 0.814 169 Q CB 1.321 30.104 28.738 0.074 0.000 1.379 169 Q HN -0.570 7.763 8.270 0.238 0.080 0.436 170 P HA 0.011 4.582 4.420 0.253 0.000 0.269 170 P C -1.291 176.024 177.300 0.026 0.000 1.263 170 P CA -0.333 62.836 63.100 0.116 0.000 0.813 170 P CB -0.126 31.543 31.700 -0.050 0.000 0.868 171 T N 6.244 120.762 114.554 -0.059 0.000 2.829 171 T HA 0.249 4.343 4.350 -0.428 0.000 0.280 171 T C -0.805 173.755 174.700 -0.233 0.000 0.999 171 T CA -1.046 60.853 62.100 -0.336 0.000 0.983 171 T CB 2.831 71.363 68.868 -0.560 0.000 0.968 171 T HN -0.416 7.812 8.240 -0.021 0.000 0.446 172 F N 3.051 123.026 119.950 0.040 0.000 2.443 172 F HA 0.146 4.839 4.527 0.022 -0.153 0.353 172 F C -0.221 175.533 175.800 -0.075 0.000 1.101 172 F CA -2.578 55.420 58.000 -0.003 0.000 1.226 172 F CB -0.343 38.640 39.000 -0.029 0.000 1.140 172 F HN 0.076 7.604 8.300 -1.286 0.000 0.557 173 C N 4.254 123.619 119.300 0.108 0.000 2.727 173 C HA -0.042 4.505 4.460 -0.164 -0.185 0.401 173 C C 1.582 176.600 174.990 0.047 0.000 1.294 173 C CA 0.128 59.133 59.018 -0.021 0.000 2.134 173 C CB 1.302 29.056 27.740 0.023 0.000 2.724 173 C HN -0.046 8.218 8.230 0.146 0.054 0.677 174 S N 3.946 119.606 115.700 -0.066 0.000 2.486 174 S HA 0.082 4.608 4.470 0.093 0.000 0.220 174 S C -0.200 174.164 174.600 -0.392 0.000 1.011 174 S CA 2.350 60.505 58.200 -0.076 0.000 0.921 174 S CB 0.544 63.736 63.200 -0.013 0.000 0.785 174 S HN 0.368 8.617 8.310 -0.102 0.000 0.517 175 V N 0.070 119.762 119.914 -0.371 0.000 2.607 175 V HA -0.175 3.734 4.120 -0.352 0.000 0.228 175 V C 0.581 176.378 176.094 -0.495 0.000 1.106 175 V CA 3.271 65.348 62.300 -0.372 0.000 1.141 175 V CB 0.925 32.654 31.823 -0.158 0.000 0.808 175 V HN -0.672 7.379 8.190 -0.231 0.000 0.501 176 C N -3.556 115.604 119.300 -0.232 0.000 2.432 176 C HA -0.119 4.294 4.460 -0.078 0.000 0.282 176 C C 0.084 175.048 174.990 -0.044 0.000 1.388 176 C CA -0.045 58.909 59.018 -0.106 0.000 1.777 176 C CB -0.282 27.439 27.740 -0.031 0.000 1.882 176 C HN -0.198 7.951 8.230 -0.134 0.000 0.520 177 H N -0.987 118.098 119.070 0.024 0.000 2.819 177 H HA -0.232 4.517 4.556 0.026 -0.177 0.323 177 H C -1.624 173.665 175.328 -0.065 0.000 1.243 177 H CA 0.888 56.926 56.048 -0.016 0.000 1.163 177 H CB -1.763 27.957 29.762 -0.070 0.000 1.493 177 H HN -0.020 8.057 8.280 -0.271 0.040 0.434 178 E N -2.758 117.501 120.200 0.099 0.000 2.256 178 E HA 0.223 4.499 4.350 -0.123 0.000 0.267 178 E C -0.400 176.298 176.600 0.164 0.000 0.892 178 E CA -2.428 54.004 56.400 0.053 0.000 0.775 178 E CB 3.315 33.068 29.700 0.088 0.000 1.207 178 E HN -0.693 7.763 8.360 0.160 0.000 0.420 179 F N 1.289 121.400 119.950 0.269 0.000 2.571 179 F HA -0.113 4.562 4.527 0.245 0.000 0.390 179 F C 0.760 176.764 175.800 0.341 0.000 1.043 179 F CA 0.910 59.085 58.000 0.291 0.000 1.164 179 F CB -0.325 38.864 39.000 0.314 0.000 1.049 179 F HN 0.481 8.720 8.300 -0.101 0.000 0.552 180 V N 6.125 126.266 119.914 0.379 0.000 2.112 180 V HA 0.054 4.406 4.120 0.387 0.000 0.271 180 V C -0.523 175.736 176.094 0.275 0.000 1.465 180 V CA 0.111 62.534 62.300 0.205 0.000 1.419 180 V CB -1.194 30.464 31.823 -0.274 0.000 1.409 180 V HN 0.871 9.113 8.190 0.294 0.124 0.495 181 W N 1.741 123.126 121.300 0.142 0.000 2.145 181 W HA 0.288 5.009 4.660 0.101 0.000 0.370 181 W C -1.666 174.916 176.519 0.104 0.000 0.850 181 W CA -2.036 55.370 57.345 0.101 0.000 2.615 181 W CB -0.516 28.976 29.460 0.053 0.000 1.376 181 W HN -0.738 7.705 8.180 0.531 0.055 0.654 182 G N 0.859 109.530 108.800 -0.214 0.000 2.390 182 G HA2 -0.106 3.438 3.960 -0.692 0.000 0.270 182 G HA3 -0.106 3.738 3.960 -0.193 0.000 0.270 182 G C -1.313 173.472 174.900 -0.192 0.000 1.211 182 G CA -0.804 44.087 45.100 -0.349 0.000 0.842 182 G HN -0.257 7.979 8.290 0.013 0.062 0.519 183 L N 0.643 121.712 121.223 -0.256 0.000 2.410 183 L HA -0.171 4.122 4.340 -0.079 0.000 0.273 183 L C 0.912 177.758 176.870 -0.041 0.000 1.144 183 L CA 1.015 55.779 54.840 -0.126 0.000 0.863 183 L CB 0.355 42.323 42.059 -0.150 0.000 1.140 183 L HN 0.041 8.038 8.230 -0.387 0.000 0.463 184 N N 1.398 120.113 118.700 0.025 0.000 2.756 184 N HA -0.379 4.433 4.740 0.120 0.000 0.248 184 N C -1.499 174.112 175.510 0.168 0.000 1.062 184 N CA 1.109 54.217 53.050 0.095 0.000 0.696 184 N CB -0.589 37.908 38.487 0.017 0.000 0.946 184 N HN 0.478 8.865 8.380 0.011 0.000 0.548 185 K N -0.564 119.971 120.400 0.225 0.000 2.527 185 K HA 0.125 4.482 4.320 0.062 0.000 0.240 185 K C -1.447 175.169 176.600 0.027 0.000 0.989 185 K CA -1.287 55.065 56.287 0.109 0.000 0.985 185 K CB 0.299 32.838 32.500 0.064 0.000 1.221 185 K HN -0.381 8.041 8.250 0.288 0.000 0.458 186 Q N 5.703 125.398 119.800 -0.175 0.000 2.313 186 Q HA -0.125 3.618 4.340 -0.995 0.000 0.266 186 Q C -0.237 175.505 176.000 -0.430 0.000 0.989 186 Q CA 0.406 55.864 55.803 -0.574 0.000 0.890 186 Q CB 0.830 29.213 28.738 -0.592 0.000 1.200 186 Q HN 0.175 8.394 8.270 -0.085 0.000 0.396 187 G N 3.616 112.182 108.800 -0.389 0.000 2.990 187 G HA2 0.651 4.392 3.960 -0.364 0.000 0.208 187 G HA3 0.651 4.681 3.960 0.117 0.000 0.208 187 G C -2.522 172.128 174.900 -0.417 0.000 1.334 187 G CA -0.913 44.034 45.100 -0.255 0.000 1.024 187 G HN -0.437 7.576 8.290 -0.461 0.000 0.574 188 Y N -3.590 116.766 120.300 0.094 0.000 2.433 188 Y HA 0.251 4.856 4.550 0.093 0.000 0.337 188 Y C -2.218 173.864 175.900 0.303 0.000 1.026 188 Y CA -1.772 56.382 58.100 0.089 0.000 1.037 188 Y CB 3.972 42.301 38.460 -0.218 0.000 1.245 188 Y HN -0.207 8.157 8.280 0.140 0.000 0.443 189 Q N 3.136 123.256 119.800 0.533 0.000 2.290 189 Q HA 0.622 5.507 4.340 0.453 -0.274 0.269 189 Q C -0.774 175.414 176.000 0.313 0.000 1.016 189 Q CA -1.876 54.190 55.803 0.438 0.000 0.754 189 Q CB 3.752 32.705 28.738 0.359 0.000 1.247 189 Q HN 0.317 8.874 8.270 0.478 0.000 0.451 190 C N 6.270 125.717 119.300 0.245 0.000 2.745 190 C HA -0.036 4.431 4.460 -0.109 -0.072 0.387 190 C C 0.594 175.598 174.990 0.023 0.000 1.312 190 C CA 0.033 59.065 59.018 0.022 0.000 2.204 190 C CB 0.936 28.673 27.740 -0.005 0.000 2.686 190 C HN 0.112 8.584 8.230 0.300 -0.062 0.705 191 R N 2.864 123.337 120.500 -0.045 0.000 2.237 191 R HA 0.008 4.348 4.340 0.000 0.000 0.195 191 R C 0.354 176.645 176.300 -0.015 0.000 0.956 191 R CA 1.963 58.047 56.100 -0.028 0.000 1.029 191 R CB -0.154 30.110 30.300 -0.060 0.000 0.972 191 R HN 0.458 8.659 8.270 -0.115 0.000 0.493 192 Q N -1.065 118.722 119.800 -0.022 0.000 2.080 192 Q HA 0.028 4.365 4.340 -0.005 0.000 0.195 192 Q C 0.962 176.979 176.000 0.027 0.000 0.989 192 Q CA 2.127 57.927 55.803 -0.005 0.000 0.838 192 Q CB 1.233 29.955 28.738 -0.028 0.000 0.915 192 Q HN -0.524 7.720 8.270 -0.043 0.000 0.482 193 C N -3.825 115.508 119.300 0.056 0.000 2.448 193 C HA 0.000 4.497 4.460 0.062 0.000 0.280 193 C C -0.336 174.698 174.990 0.073 0.000 1.398 193 C CA -0.238 58.826 59.018 0.076 0.000 1.774 193 C CB -0.020 27.792 27.740 0.121 0.000 1.888 193 C HN -0.393 7.876 8.230 0.066 0.000 0.519 194 N N -2.391 116.355 118.700 0.076 0.000 2.746 194 N HA -0.430 4.548 4.740 0.106 -0.174 0.250 194 N C -1.551 174.022 175.510 0.105 0.000 1.055 194 N CA 0.666 53.773 53.050 0.094 0.000 0.699 194 N CB -2.208 36.326 38.487 0.080 0.000 0.919 194 N HN -0.039 8.348 8.380 0.068 0.034 0.548 195 A N -2.669 120.220 122.820 0.115 0.000 2.289 195 A HA 0.211 4.564 4.320 0.055 0.000 0.298 195 A C -1.331 176.328 177.584 0.125 0.000 1.208 195 A CA -0.683 51.409 52.037 0.091 0.000 0.845 195 A CB 1.419 20.450 19.000 0.051 0.000 1.125 195 A HN -0.647 7.573 8.150 0.117 0.000 0.517 196 A N 5.703 128.512 122.820 -0.017 0.000 2.274 196 A HA 1.088 5.689 4.320 0.064 -0.242 0.309 196 A C -0.812 176.638 177.584 -0.222 0.000 1.226 196 A CA -1.809 50.130 52.037 -0.164 0.000 0.853 196 A CB 1.016 19.633 19.000 -0.639 0.000 1.146 196 A HN 0.449 8.560 8.150 -0.065 0.000 0.518 197 I N -3.022 117.435 120.570 -0.189 0.000 2.913 197 I HA 0.603 4.580 4.170 -0.320 0.000 0.302 197 I C -1.443 174.520 176.117 -0.256 0.000 1.246 197 I CA -1.723 59.429 61.300 -0.247 0.000 1.010 197 I CB 3.891 41.781 38.000 -0.184 0.000 1.259 197 I HN 0.205 8.380 8.210 -0.059 0.000 0.434 198 H N 1.620 120.621 119.070 -0.114 0.000 2.757 198 H HA 0.020 4.501 4.556 -0.125 0.000 0.370 198 H C 1.365 176.621 175.328 -0.120 0.000 1.172 198 H CA 1.540 57.519 56.048 -0.116 0.000 1.426 198 H CB 0.411 30.119 29.762 -0.089 0.000 1.438 198 H HN 0.037 8.223 8.280 -0.156 0.000 0.612 199 K N 2.339 122.709 120.400 -0.050 0.000 2.103 199 K HA -0.410 3.920 4.320 0.016 0.000 0.207 199 K C 1.543 178.174 176.600 0.051 0.000 1.048 199 K CA 4.367 60.623 56.287 -0.052 0.000 0.930 199 K CB -0.169 32.233 32.500 -0.164 0.000 0.716 199 K HN 0.697 8.914 8.250 -0.055 0.000 0.444 200 K N -3.697 116.714 120.400 0.020 0.000 2.296 200 K HA -0.057 4.262 4.320 -0.002 0.000 0.200 200 K C 0.769 177.364 176.600 -0.009 0.000 1.048 200 K CA 2.001 58.286 56.287 -0.002 0.000 0.966 200 K CB -0.549 31.933 32.500 -0.030 0.000 0.754 200 K HN 0.063 8.314 8.250 0.027 0.016 0.466 201 C N -1.053 118.249 119.300 0.003 0.000 2.454 201 C HA 0.114 4.555 4.460 -0.031 0.000 0.321 201 C C 0.575 175.505 174.990 -0.101 0.000 1.299 201 C CA 0.354 59.353 59.018 -0.030 0.000 1.683 201 C CB -2.823 24.920 27.740 0.006 0.000 1.772 201 C HN -0.483 7.613 8.230 0.044 0.161 0.596 202 I N 1.389 121.896 120.570 -0.106 0.000 2.703 202 I HA -0.082 3.841 4.170 -0.412 0.000 0.259 202 I C 0.524 176.601 176.117 -0.067 0.000 1.151 202 I CA 2.317 63.493 61.300 -0.206 0.000 1.470 202 I CB 0.748 38.621 38.000 -0.212 0.000 1.112 202 I HN -0.523 7.537 8.210 -0.049 0.121 0.437 203 D N -0.384 119.997 120.400 -0.031 0.000 2.333 203 D HA -0.081 4.571 4.640 0.020 0.000 0.208 203 D C 0.445 176.750 176.300 0.008 0.000 0.984 203 D CA 1.150 55.151 54.000 0.002 0.000 0.873 203 D CB -0.145 40.654 40.800 -0.002 0.000 0.935 203 D HN -0.601 7.748 8.370 -0.036 0.000 0.521 204 K N -0.854 119.541 120.400 -0.008 0.000 2.627 204 K HA 0.079 4.400 4.320 0.002 0.000 0.212 204 K C -0.797 175.803 176.600 -0.000 0.000 1.041 204 K CA -0.801 55.482 56.287 -0.007 0.000 1.205 204 K CB -0.863 31.623 32.500 -0.024 0.000 0.936 204 K HN 0.197 8.396 8.250 -0.025 0.036 0.489 205 V N 1.212 121.143 119.914 0.029 0.000 2.350 205 V HA -0.057 4.078 4.120 0.025 0.000 0.276 205 V C -0.874 175.275 176.094 0.090 0.000 1.028 205 V CA 0.277 62.613 62.300 0.060 0.000 0.860 205 V CB 0.545 32.446 31.823 0.131 0.000 0.990 205 V HN -0.648 7.446 8.190 0.037 0.118 0.453 206 I N 4.554 125.171 120.570 0.077 0.000 3.673 206 I HA -0.039 4.184 4.170 0.088 0.000 0.281 206 I C 0.156 176.340 176.117 0.111 0.000 1.182 206 I CA -1.176 60.174 61.300 0.084 0.000 1.391 206 I CB 0.576 38.609 38.000 0.055 0.000 1.383 206 I HN 0.216 8.459 8.210 0.055 0.000 0.456 207 A N 1.650 124.532 122.820 0.104 0.000 2.609 207 A HA -0.204 4.173 4.320 0.096 0.000 0.232 207 A C -0.400 177.319 177.584 0.224 0.000 1.041 207 A CA 0.643 52.755 52.037 0.124 0.000 0.753 207 A CB 0.393 19.451 19.000 0.098 0.000 0.966 207 A HN -0.246 7.950 8.150 0.076 0.000 0.510 208 K N 2.043 122.537 120.400 0.157 0.000 2.098 208 K HA 0.166 4.551 4.320 0.108 0.000 0.257 208 K C -0.190 176.483 176.600 0.121 0.000 0.999 208 K CA -0.634 55.719 56.287 0.109 0.000 0.924 208 K CB 1.834 34.350 32.500 0.028 0.000 1.028 208 K HN 0.037 8.352 8.250 0.108 0.000 0.466 209 C N 4.176 123.426 119.300 -0.084 0.000 2.514 209 C HA 0.168 4.760 4.460 0.221 0.000 0.392 209 C C 0.858 175.839 174.990 -0.015 0.000 1.294 209 C CA 0.665 59.667 59.018 -0.026 0.000 1.957 209 C CB -0.479 27.068 27.740 -0.322 0.000 2.541 209 C HN 0.634 8.688 8.230 -0.293 0.000 0.569 210 T N 4.855 119.428 114.554 0.032 0.000 2.901 210 T HA 0.052 4.407 4.350 0.009 0.000 0.252 210 T C 0.304 175.007 174.700 0.005 0.000 1.035 210 T CA 0.166 62.278 62.100 0.019 0.000 1.142 210 T CB 0.499 69.387 68.868 0.034 0.000 0.869 210 T HN 0.480 8.763 8.240 0.071 0.000 0.442 211 G N 0.256 109.062 108.800 0.011 0.000 2.650 211 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 211 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.686 211 G C -2.078 172.829 174.900 0.012 0.000 1.205 211 G CA -0.602 44.500 45.100 0.003 0.000 0.781 211 G HN -0.214 8.092 8.290 0.027 0.000 0.648 212 S N 1.252 116.958 115.700 0.010 0.000 2.513 212 S HA 0.304 4.784 4.470 0.016 0.000 0.299 212 S C -0.407 174.199 174.600 0.010 0.000 1.087 212 S CA -1.304 56.905 58.200 0.014 0.000 1.012 212 S CB 1.400 64.611 63.200 0.019 0.000 1.044 212 S HN -0.001 8.491 8.310 0.006 -0.179 0.485 213 A N 0.000 122.826 122.820 0.010 0.000 0.000 213 A HA 0.000 4.323 4.320 0.006 0.000 0.000 213 A CA 0.000 52.042 52.037 0.008 0.000 0.000 213 A CB 0.000 19.005 19.000 0.008 0.000 0.000 213 A HN 0.000 8.157 8.150 0.012 0.000 0.000