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 1ul5_1_A DATA FIRST_RESID 135 DATA SEQUENCE VARCQVPDCE ADISELKGYH KRHRVCLRCA TASFVVLDGE NKRYCQQCGK DATA SEQUENCE FHLLPDFDEG KRSCRRKLER HNNRRKRKPV DKGGVA 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 135 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 135 V C 0.000 176.098 176.094 0.006 0.000 1.182 135 V CA 0.000 62.301 62.300 0.002 0.000 1.235 135 V CB 0.000 31.829 31.823 0.011 0.000 1.184 136 A N 8.404 131.224 122.820 -0.000 0.000 2.898 136 A HA -0.099 4.223 4.320 0.004 0.000 0.288 136 A C -1.176 176.416 177.584 0.013 0.000 1.771 136 A CA 0.453 52.491 52.037 0.002 0.000 1.383 136 A CB -1.504 17.491 19.000 -0.008 0.000 1.028 136 A HN 0.407 8.553 8.150 -0.005 0.000 0.595 137 R N 1.535 122.051 120.500 0.027 0.000 2.603 137 R HA 0.111 4.468 4.340 0.028 0.000 0.280 137 R C -2.270 174.064 176.300 0.056 0.000 1.185 137 R CA -0.525 55.595 56.100 0.034 0.000 1.039 137 R CB 3.548 33.864 30.300 0.027 0.000 1.247 137 R HN -0.038 8.230 8.270 0.033 0.022 0.413 138 C N 7.405 126.742 119.300 0.061 0.000 2.693 138 C HA -0.103 4.586 4.460 0.131 -0.151 0.393 138 C C 0.579 175.623 174.990 0.090 0.000 1.348 138 C CA -0.313 58.762 59.018 0.094 0.000 1.508 138 C CB -1.275 26.512 27.740 0.077 0.000 2.295 138 C HN 0.442 8.700 8.230 0.046 0.000 0.605 139 Q N 8.544 128.415 119.800 0.118 0.000 2.414 139 Q HA 0.119 4.499 4.340 0.067 0.000 0.286 139 Q C -0.625 175.435 176.000 0.100 0.000 0.941 139 Q CA -1.909 53.952 55.803 0.096 0.000 0.951 139 Q CB -1.268 27.528 28.738 0.096 0.000 1.188 139 Q HN 0.086 8.445 8.270 0.148 0.000 0.418 140 V N 2.772 122.735 119.914 0.082 0.000 2.385 140 V HA 0.231 4.363 4.120 0.019 0.000 0.269 140 V C -0.662 175.429 176.094 -0.006 0.000 1.043 140 V CA -2.944 59.369 62.300 0.022 0.000 0.906 140 V CB 0.184 31.994 31.823 -0.023 0.000 0.995 140 V HN -0.738 7.404 8.190 0.082 0.098 0.467 141 P HA -0.239 4.179 4.420 -0.002 0.000 0.217 141 P C -0.396 176.890 177.300 -0.023 0.000 1.162 141 P CA 2.365 65.457 63.100 -0.014 0.000 0.901 141 P CB 0.292 31.981 31.700 -0.018 0.000 0.793 142 D N -6.860 113.515 120.400 -0.042 0.000 2.317 142 D HA -0.092 4.527 4.640 -0.034 0.000 0.211 142 D C -0.514 175.758 176.300 -0.046 0.000 0.966 142 D CA 0.112 54.084 54.000 -0.046 0.000 0.876 142 D CB -0.294 40.469 40.800 -0.062 0.000 0.927 142 D HN -0.007 8.329 8.370 -0.057 0.000 0.519 143 C N 1.266 120.540 119.300 -0.042 0.000 2.654 143 C HA 0.243 4.683 4.460 -0.033 0.000 0.315 143 C C -2.129 172.857 174.990 -0.007 0.000 1.054 143 C CA -0.635 58.364 59.018 -0.032 0.000 1.419 143 C CB 0.609 28.322 27.740 -0.047 0.000 1.889 143 C HN -0.246 7.778 8.230 -0.042 0.180 0.447 144 E N 7.807 128.005 120.200 -0.004 0.000 2.069 144 E HA 0.246 4.777 4.350 0.018 -0.170 0.254 144 E C -1.171 175.433 176.600 0.007 0.000 1.088 144 E CA -0.842 55.563 56.400 0.008 0.000 1.017 144 E CB -0.452 29.252 29.700 0.005 0.000 1.226 144 E HN 0.216 8.569 8.360 -0.011 0.000 0.458 145 A N 3.137 125.965 122.820 0.013 0.000 2.279 145 A HA 0.113 4.434 4.320 0.001 0.000 0.303 145 A C -0.826 176.767 177.584 0.014 0.000 1.108 145 A CA -0.588 51.454 52.037 0.009 0.000 0.830 145 A CB 1.159 20.163 19.000 0.007 0.000 1.106 145 A HN -0.617 7.546 8.150 0.022 0.000 0.493 146 D N -0.243 120.162 120.400 0.008 0.000 2.863 146 D HA 0.085 4.733 4.640 0.013 0.000 0.323 146 D C 0.057 176.361 176.300 0.006 0.000 1.286 146 D CA -1.086 52.919 54.000 0.008 0.000 0.921 146 D CB -0.079 40.723 40.800 0.004 0.000 1.024 146 D HN 0.202 8.574 8.370 0.003 0.000 0.505 147 I N -2.415 118.162 120.570 0.010 0.000 2.734 147 I HA -0.001 4.170 4.170 0.002 0.000 0.301 147 I C -0.383 175.735 176.117 0.001 0.000 1.127 147 I CA 0.216 61.520 61.300 0.007 0.000 2.292 147 I CB -1.832 36.177 38.000 0.014 0.000 1.590 147 I HN -0.341 7.879 8.210 0.017 0.000 1.053 148 S N 2.046 117.745 115.700 -0.002 0.000 2.496 148 S HA -0.126 4.445 4.470 -0.004 -0.104 0.224 148 S C 0.515 175.110 174.600 -0.010 0.000 0.996 148 S CA 1.437 59.634 58.200 -0.005 0.000 0.927 148 S CB 0.918 64.116 63.200 -0.003 0.000 0.774 148 S HN 0.063 8.323 8.310 -0.001 0.050 0.524 149 E N 0.558 120.751 120.200 -0.011 0.000 3.108 149 E HA 0.183 4.523 4.350 -0.018 0.000 0.228 149 E C -1.716 174.873 176.600 -0.020 0.000 1.176 149 E CA -0.762 55.628 56.400 -0.015 0.000 0.881 149 E CB 0.287 29.979 29.700 -0.012 0.000 1.354 149 E HN -0.159 8.158 8.360 -0.008 0.038 0.400 150 L N 1.131 122.336 121.223 -0.029 0.000 2.333 150 L HA 0.153 4.473 4.340 -0.034 0.000 0.263 150 L C -0.069 176.758 176.870 -0.071 0.000 1.014 150 L CA -0.280 54.534 54.840 -0.044 0.000 0.820 150 L CB 2.626 44.661 42.059 -0.040 0.000 1.352 150 L HN -0.117 8.095 8.230 -0.030 0.000 0.421 151 K N 3.593 123.936 120.400 -0.096 0.000 2.827 151 K HA 0.286 4.548 4.320 -0.097 0.000 0.186 151 K C -1.498 174.994 176.600 -0.180 0.000 1.093 151 K CA -0.088 56.135 56.287 -0.106 0.000 0.993 151 K CB 0.383 32.846 32.500 -0.062 0.000 1.199 151 K HN 0.368 8.563 8.250 -0.092 0.000 0.598 152 G N -0.159 108.467 108.800 -0.290 0.000 2.494 152 G HA2 0.102 3.915 3.960 -0.244 0.000 0.308 152 G HA3 0.102 3.541 3.960 -0.868 0.000 0.308 152 G C -1.759 172.895 174.900 -0.411 0.000 1.263 152 G CA 0.490 45.309 45.100 -0.468 0.000 0.840 152 G HN -0.515 7.627 8.290 -0.246 0.000 0.479 153 Y N -4.576 115.464 120.300 -0.434 0.000 2.462 153 Y HA 0.268 4.802 4.550 -0.027 0.000 0.293 153 Y C -0.586 175.357 175.900 0.072 0.000 1.195 153 Y CA 0.039 58.093 58.100 -0.076 0.000 1.276 153 Y CB 0.020 38.532 38.460 0.086 0.000 1.082 153 Y HN 0.167 8.012 8.280 -0.724 0.000 0.514 154 H N -1.386 117.491 119.070 -0.322 0.000 2.604 154 H HA 0.160 4.622 4.556 -0.155 0.000 0.273 154 H C 1.654 176.949 175.328 -0.056 0.000 0.971 154 H CA 0.303 56.198 56.048 -0.255 0.000 1.249 154 H CB 0.382 29.882 29.762 -0.437 0.000 1.449 154 H HN -0.112 7.354 8.280 -1.202 0.093 0.512 155 K N 0.365 120.728 120.400 -0.062 0.000 2.288 155 K HA -0.203 4.117 4.320 0.000 0.000 0.201 155 K C 1.583 178.163 176.600 -0.034 0.000 1.048 155 K CA 2.283 58.548 56.287 -0.036 0.000 0.956 155 K CB -0.229 32.226 32.500 -0.075 0.000 0.746 155 K HN -0.133 7.984 8.250 -0.221 0.000 0.461 156 R N -2.255 118.213 120.500 -0.053 0.000 2.449 156 R HA -0.052 4.198 4.340 -0.150 0.000 0.262 156 R C -0.221 175.836 176.300 -0.404 0.000 1.006 156 R CA 0.192 56.184 56.100 -0.181 0.000 1.104 156 R CB -0.538 29.646 30.300 -0.193 0.000 1.206 156 R HN -0.145 8.078 8.270 -0.024 0.032 0.538 157 H N -2.438 116.654 119.070 0.037 0.000 3.234 157 H HA 0.208 4.753 4.556 -0.018 0.000 0.253 157 H C -1.059 174.266 175.328 -0.005 0.000 1.171 157 H CA -0.561 55.492 56.048 0.008 0.000 0.990 157 H CB 1.565 31.355 29.762 0.048 0.000 2.344 157 H HN -0.681 7.532 8.280 0.066 0.107 0.713 158 R N -2.516 118.039 120.500 0.093 0.000 3.264 158 R HA -0.404 3.977 4.340 0.069 0.000 0.251 158 R C -2.241 174.143 176.300 0.139 0.000 0.971 158 R CA 1.015 57.171 56.100 0.094 0.000 0.658 158 R CB -2.522 27.833 30.300 0.092 0.000 1.095 158 R HN -0.257 8.042 8.270 0.049 0.000 0.443 159 V N -3.733 116.261 119.914 0.133 0.000 2.932 159 V HA 0.357 4.599 4.120 0.202 0.000 0.307 159 V C -2.238 173.907 176.094 0.084 0.000 1.147 159 V CA -2.069 60.325 62.300 0.158 0.000 0.951 159 V CB 3.943 35.874 31.823 0.179 0.000 1.031 159 V HN -0.453 7.807 8.190 0.115 0.000 0.426 160 C N 4.982 124.311 119.300 0.047 0.000 2.403 160 C HA 0.260 4.734 4.460 0.024 0.000 0.361 160 C C 0.730 175.635 174.990 -0.141 0.000 1.274 160 C CA -1.767 57.246 59.018 -0.009 0.000 2.433 160 C CB 1.216 28.948 27.740 -0.014 0.000 2.323 160 C HN -0.046 8.230 8.230 0.076 0.000 0.614 161 L N 0.919 122.049 121.223 -0.155 0.000 2.046 161 L HA -0.262 3.468 4.340 -1.017 0.000 0.208 161 L C 1.437 178.107 176.870 -0.333 0.000 1.077 161 L CA 3.353 57.949 54.840 -0.407 0.000 0.747 161 L CB 0.110 42.071 42.059 -0.162 0.000 0.896 161 L HN 0.177 8.382 8.230 -0.043 0.000 0.432 162 R N -2.189 118.202 120.500 -0.182 0.000 2.117 162 R HA -0.339 3.916 4.340 -0.143 0.000 0.243 162 R C 1.910 178.112 176.300 -0.162 0.000 1.143 162 R CA 3.115 59.126 56.100 -0.148 0.000 0.968 162 R CB -0.716 29.523 30.300 -0.103 0.000 0.863 162 R HN -0.066 8.124 8.270 -0.133 0.000 0.444 163 C N -2.614 116.597 119.300 -0.149 0.000 2.486 163 C HA -0.171 4.221 4.460 -0.114 0.000 0.279 163 C C 1.732 176.646 174.990 -0.126 0.000 1.302 163 C CA 3.286 62.248 59.018 -0.092 0.000 1.720 163 C CB -1.439 26.331 27.740 0.049 0.000 2.030 163 C HN -0.533 7.494 8.230 -0.142 0.118 0.490 164 A N -0.709 121.914 122.820 -0.328 0.000 2.019 164 A HA -0.306 3.722 4.320 -0.487 0.000 0.219 164 A C 1.473 178.896 177.584 -0.269 0.000 1.164 164 A CA 2.935 54.669 52.037 -0.505 0.000 0.644 164 A CB -0.644 17.679 19.000 -1.128 0.000 0.805 164 A HN -0.102 7.741 8.150 -0.390 0.073 0.449 165 T N -1.658 112.753 114.554 -0.240 0.000 3.031 165 T HA -0.049 4.257 4.350 -0.074 0.000 0.254 165 T C 1.095 175.748 174.700 -0.077 0.000 1.060 165 T CA 1.935 63.960 62.100 -0.124 0.000 1.135 165 T CB 0.145 68.937 68.868 -0.127 0.000 0.896 165 T HN -0.183 7.856 8.240 -0.290 0.027 0.472 166 A N -0.405 122.343 122.820 -0.119 0.000 2.125 166 A HA -0.121 4.110 4.320 -0.149 0.000 0.219 166 A C 0.088 177.611 177.584 -0.101 0.000 1.156 166 A CA 1.864 53.802 52.037 -0.165 0.000 0.671 166 A CB 0.208 19.048 19.000 -0.266 0.000 0.794 166 A HN -0.076 7.795 8.150 -0.149 0.191 0.459 167 S N -5.509 110.199 115.700 0.014 0.000 1.480 167 S HA -0.476 4.089 4.470 0.158 0.000 0.244 167 S C -1.123 173.596 174.600 0.199 0.000 0.702 167 S CA 2.910 61.201 58.200 0.152 0.000 1.288 167 S CB -0.977 62.367 63.200 0.240 0.000 1.411 167 S HN -0.252 7.998 8.310 -0.011 0.054 0.505 168 F N -1.295 118.639 119.950 -0.028 0.000 2.522 168 F HA 1.141 5.860 4.527 -0.071 -0.235 0.324 168 F C -0.434 175.313 175.800 -0.088 0.000 1.077 168 F CA -2.574 55.385 58.000 -0.069 0.000 0.944 168 F CB 3.165 42.111 39.000 -0.091 0.000 1.175 168 F HN -0.388 7.881 8.300 0.065 0.070 0.468 169 V N -3.854 115.973 119.914 -0.146 0.000 2.709 169 V HA 0.378 4.291 4.120 -0.345 0.000 0.308 169 V C -0.705 175.314 176.094 -0.126 0.000 1.062 169 V CA -2.191 59.964 62.300 -0.243 0.000 0.901 169 V CB 3.299 34.941 31.823 -0.301 0.000 1.003 169 V HN 0.295 8.457 8.190 -0.047 0.000 0.425 170 V N 5.182 125.034 119.914 -0.103 0.000 1.909 170 V HA -0.095 4.212 4.120 0.005 -0.184 0.253 170 V C 0.247 176.301 176.094 -0.067 0.000 1.734 170 V CA -0.177 62.098 62.300 -0.042 0.000 1.661 170 V CB -3.096 28.711 31.823 -0.026 0.000 1.552 170 V HN 0.217 8.380 8.190 -0.149 -0.062 0.506 171 L N 2.901 124.067 121.223 -0.095 0.000 2.332 171 L HA -0.134 4.324 4.340 -0.106 -0.181 0.219 171 L C 1.110 177.952 176.870 -0.047 0.000 1.199 171 L CA 1.031 55.813 54.840 -0.097 0.000 0.830 171 L CB 1.097 43.076 42.059 -0.133 0.000 1.192 171 L HN 0.031 8.132 8.230 -0.105 0.066 0.571 172 D N -0.230 120.151 120.400 -0.032 0.000 2.422 172 D HA -0.276 4.356 4.640 -0.013 0.000 0.283 172 D C 0.421 176.716 176.300 -0.008 0.000 1.428 172 D CA 1.533 55.525 54.000 -0.013 0.000 1.117 172 D CB -1.273 39.526 40.800 -0.002 0.000 1.120 172 D HN 0.269 8.618 8.370 -0.036 0.000 0.543 173 G N 2.599 111.394 108.800 -0.008 0.000 2.337 173 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.290 173 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.290 173 G C -0.874 174.025 174.900 -0.002 0.000 1.003 173 G CA 0.567 45.666 45.100 -0.003 0.000 0.825 173 G HN -0.199 8.085 8.290 -0.011 0.000 0.509 174 E N -2.639 117.557 120.200 -0.007 0.000 2.388 174 E HA 0.030 4.379 4.350 -0.000 0.000 0.289 174 E C -2.349 174.244 176.600 -0.012 0.000 0.944 174 E CA -1.434 54.964 56.400 -0.004 0.000 0.792 174 E CB 3.147 32.849 29.700 0.003 0.000 1.239 174 E HN -0.535 7.665 8.360 -0.014 0.151 0.412 175 N N 2.997 121.697 118.700 0.000 0.000 2.411 175 N HA 0.314 5.322 4.740 0.020 -0.257 0.259 175 N C -0.299 175.203 175.510 -0.015 0.000 1.103 175 N CA -0.364 52.697 53.050 0.018 0.000 0.954 175 N CB 0.623 39.145 38.487 0.058 0.000 1.085 175 N HN 0.274 8.653 8.380 -0.000 0.000 0.485 176 K N 3.218 123.581 120.400 -0.062 0.000 2.123 176 K HA 0.730 5.211 4.320 -0.000 -0.161 0.259 176 K C -0.700 175.887 176.600 -0.022 0.000 0.960 176 K CA -2.298 53.949 56.287 -0.067 0.000 0.872 176 K CB 1.880 34.254 32.500 -0.209 0.000 1.079 176 K HN -0.062 8.126 8.250 -0.104 0.000 0.440 177 R N 1.466 121.996 120.500 0.051 0.000 2.480 177 R HA 0.528 5.151 4.340 0.132 -0.204 0.306 177 R C -0.419 176.078 176.300 0.329 0.000 0.958 177 R CA -2.526 53.622 56.100 0.080 0.000 0.861 177 R CB 2.758 32.842 30.300 -0.361 0.000 1.171 177 R HN 0.510 8.722 8.270 0.096 0.115 0.445 178 Y N 8.671 129.157 120.300 0.310 0.000 2.754 178 Y HA -0.230 4.469 4.550 0.249 0.000 0.349 178 Y C -0.822 175.161 175.900 0.138 0.000 1.179 178 Y CA 1.853 60.100 58.100 0.244 0.000 1.538 178 Y CB -0.469 38.122 38.460 0.217 0.000 1.200 178 Y HN -0.271 8.306 8.280 0.495 0.000 0.522 179 C N 9.670 128.844 119.300 -0.210 0.000 2.520 179 C HA 0.091 4.661 4.460 0.184 0.000 0.369 179 C C 0.568 175.402 174.990 -0.259 0.000 1.244 179 C CA -0.939 58.018 59.018 -0.100 0.000 1.677 179 C CB -0.493 27.148 27.740 -0.165 0.000 2.324 179 C HN 0.353 8.325 8.230 -0.430 0.000 0.557 180 Q N 7.705 127.490 119.800 -0.026 0.000 2.437 180 Q HA -0.259 4.058 4.340 -0.037 0.000 0.210 180 Q C 1.249 177.197 176.000 -0.086 0.000 0.972 180 Q CA 2.454 58.233 55.803 -0.040 0.000 0.903 180 Q CB -0.166 28.575 28.738 0.006 0.000 0.967 180 Q HN 0.815 9.140 8.270 0.092 0.000 0.486 181 Q N -1.800 117.953 119.800 -0.077 0.000 2.137 181 Q HA -0.127 4.183 4.340 -0.050 0.000 0.198 181 Q C 0.567 176.523 176.000 -0.075 0.000 0.960 181 Q CA 2.342 58.109 55.803 -0.059 0.000 0.847 181 Q CB 0.972 29.688 28.738 -0.037 0.000 0.915 181 Q HN -0.016 8.153 8.270 -0.061 0.064 0.448 182 C N -4.589 114.628 119.300 -0.138 0.000 3.270 182 C HA 0.431 4.853 4.460 -0.063 0.000 0.369 182 C C 1.096 175.910 174.990 -0.294 0.000 1.326 182 C CA -0.620 58.312 59.018 -0.142 0.000 1.846 182 C CB 2.351 30.044 27.740 -0.078 0.000 2.534 182 C HN -0.468 7.648 8.230 -0.191 0.000 0.649 183 G N 1.010 109.455 108.800 -0.592 0.000 2.454 183 G HA2 -0.294 3.048 3.960 -1.042 0.000 0.225 183 G HA3 -0.294 2.899 3.960 -1.278 0.000 0.225 183 G C -1.361 172.499 174.900 -1.734 0.000 1.138 183 G CA 0.417 44.790 45.100 -1.213 0.000 0.667 183 G HN 0.688 8.551 8.290 -0.532 0.108 0.512 184 K N -0.551 119.237 120.400 -1.020 0.000 2.202 184 K HA -0.142 3.749 4.320 -0.714 0.000 0.238 184 K C -0.885 175.207 176.600 -0.846 0.000 1.070 184 K CA 0.411 56.251 56.287 -0.744 0.000 0.859 184 K CB 0.811 33.129 32.500 -0.303 0.000 1.140 184 K HN -1.095 6.654 8.250 -0.674 0.097 0.515 185 F N -2.468 117.284 119.950 -0.330 0.000 2.377 185 F HA 0.079 4.460 4.527 -0.243 0.000 0.328 185 F C 0.388 176.129 175.800 -0.099 0.000 1.094 185 F CA -0.447 57.435 58.000 -0.196 0.000 1.093 185 F CB 1.073 40.067 39.000 -0.009 0.000 1.214 185 F HN 0.062 8.247 8.300 -0.192 0.000 0.518 186 H N -0.198 119.057 119.070 0.308 0.000 2.941 186 H HA 0.187 4.861 4.556 0.196 0.000 0.344 186 H C -1.308 174.151 175.328 0.219 0.000 1.235 186 H CA -2.010 54.194 56.048 0.260 0.000 1.149 186 H CB 3.602 33.580 29.762 0.360 0.000 1.885 186 H HN -0.053 8.463 8.280 0.393 0.000 0.558 187 L N 0.783 122.215 121.223 0.349 0.000 2.331 187 L HA -0.032 4.380 4.340 0.120 0.000 0.278 187 L C 1.212 178.179 176.870 0.162 0.000 1.106 187 L CA 0.108 55.063 54.840 0.191 0.000 0.824 187 L CB 0.773 42.914 42.059 0.136 0.000 1.142 187 L HN 0.360 8.791 8.230 0.335 0.000 0.443 188 L N 6.248 127.447 121.223 -0.041 0.000 2.056 188 L HA -0.150 3.802 4.340 -0.647 0.000 0.207 188 L C -0.538 176.312 176.870 -0.034 0.000 1.078 188 L CA 4.968 59.669 54.840 -0.232 0.000 0.749 188 L CB -1.774 40.158 42.059 -0.211 0.000 0.901 188 L HN 0.123 8.339 8.230 -0.023 0.000 0.433 189 P HA -0.095 4.345 4.420 0.033 0.000 0.230 189 P C -0.542 176.831 177.300 0.121 0.000 1.158 189 P CA 0.521 63.655 63.100 0.057 0.000 0.769 189 P CB -0.313 31.406 31.700 0.032 0.000 0.807 190 D N -1.707 118.820 120.400 0.211 0.000 2.894 190 D HA 0.159 4.864 4.640 0.108 0.000 0.248 190 D C -1.838 174.639 176.300 0.296 0.000 1.291 190 D CA -0.190 53.926 54.000 0.194 0.000 0.840 190 D CB 0.381 41.254 40.800 0.121 0.000 1.044 190 D HN -0.638 7.703 8.370 0.239 0.172 0.484 191 F N -2.822 117.129 119.950 0.001 0.000 2.598 191 F HA 0.381 4.913 4.527 0.009 0.000 0.327 191 F C -0.698 175.102 175.800 0.001 0.000 1.057 191 F CA -1.020 56.985 58.000 0.008 0.000 0.957 191 F CB 3.563 42.577 39.000 0.023 0.000 1.278 191 F HN -0.872 7.542 8.300 0.338 0.089 0.484 192 D N 0.345 120.809 120.400 0.108 0.000 2.714 192 D HA 0.301 4.985 4.640 0.073 0.000 0.278 192 D C 0.122 176.465 176.300 0.071 0.000 1.102 192 D CA -0.638 53.399 54.000 0.061 0.000 1.108 192 D CB 3.305 44.105 40.800 -0.001 0.000 1.444 192 D HN 0.337 8.725 8.370 0.030 0.000 0.568 193 E N -0.052 120.174 120.200 0.042 0.000 2.152 193 E HA -0.099 4.284 4.350 0.055 0.000 0.192 193 E C 0.570 177.189 176.600 0.031 0.000 0.983 193 E CA 1.020 57.444 56.400 0.040 0.000 0.818 193 E CB 0.257 29.972 29.700 0.025 0.000 0.758 193 E HN 0.106 8.484 8.360 0.029 0.000 0.467 194 G N -0.795 108.011 108.800 0.011 0.000 2.469 194 G HA2 -0.147 3.815 3.960 0.004 0.000 0.293 194 G HA3 -0.147 3.803 3.960 -0.016 0.000 0.293 194 G C -0.951 173.947 174.900 -0.003 0.000 0.982 194 G CA 0.160 45.258 45.100 -0.002 0.000 1.401 194 G HN -0.200 8.073 8.290 0.004 0.020 0.453 195 K N 2.339 122.751 120.400 0.019 0.000 0.841 195 K HA -0.416 3.930 4.320 0.043 0.000 0.809 195 K C -0.265 176.379 176.600 0.073 0.000 2.059 195 K CA 0.784 57.090 56.287 0.032 0.000 1.442 195 K CB -0.239 32.263 32.500 0.004 0.000 2.678 195 K HN -0.345 7.919 8.250 0.023 0.000 0.259 196 R N 1.053 121.625 120.500 0.120 0.000 3.752 196 R HA 0.282 4.860 4.340 0.398 0.000 0.291 196 R C -1.213 175.258 176.300 0.285 0.000 1.433 196 R CA -0.955 55.319 56.100 0.289 0.000 1.518 196 R CB -0.778 29.688 30.300 0.277 0.000 1.413 196 R HN 0.325 8.651 8.270 0.093 0.000 0.676 197 S N -2.018 113.611 115.700 -0.118 0.000 2.685 197 S HA 0.231 4.631 4.470 -0.116 0.000 0.282 197 S C -1.021 173.100 174.600 -0.798 0.000 1.159 197 S CA -1.163 56.852 58.200 -0.310 0.000 0.833 197 S CB 3.666 66.802 63.200 -0.107 0.000 1.151 197 S HN -0.644 7.504 8.310 -0.175 0.057 0.485 198 C N -0.378 118.611 119.300 -0.519 0.000 2.741 198 C HA 0.090 4.101 4.460 -0.748 0.000 0.403 198 C C 1.100 175.875 174.990 -0.359 0.000 1.282 198 C CA -1.072 57.637 59.018 -0.515 0.000 2.053 198 C CB 0.110 27.615 27.740 -0.393 0.000 2.731 198 C HN 0.110 8.231 8.230 -0.181 0.000 0.680 199 R N 0.131 120.460 120.500 -0.286 0.000 2.694 199 R HA 0.031 4.271 4.340 -0.167 0.000 0.334 199 R C -1.150 175.073 176.300 -0.127 0.000 1.143 199 R CA -0.649 55.345 56.100 -0.177 0.000 1.073 199 R CB -0.055 30.163 30.300 -0.137 0.000 1.366 199 R HN 0.336 8.430 8.270 -0.293 0.000 0.577 200 R N 0.212 120.631 120.500 -0.136 0.000 2.494 200 R HA 0.079 4.372 4.340 -0.079 0.000 0.305 200 R C -0.442 175.811 176.300 -0.078 0.000 0.959 200 R CA -0.216 55.824 56.100 -0.098 0.000 0.864 200 R CB 0.646 30.881 30.300 -0.108 0.000 1.159 200 R HN -0.387 7.697 8.270 -0.168 0.085 0.446 201 K N 0.705 121.072 120.400 -0.055 0.000 3.069 201 K HA -0.333 3.967 4.320 -0.032 0.000 0.267 201 K C -0.173 176.397 176.600 -0.050 0.000 1.082 201 K CA 0.980 57.241 56.287 -0.044 0.000 0.782 201 K CB -1.684 30.791 32.500 -0.041 0.000 1.230 201 K HN 0.489 8.709 8.250 -0.049 0.000 0.488 202 L N -2.042 119.149 121.223 -0.053 0.000 2.209 202 L HA -0.116 4.189 4.340 -0.058 0.000 0.207 202 L C 0.617 177.464 176.870 -0.039 0.000 1.094 202 L CA 1.667 56.475 54.840 -0.054 0.000 0.790 202 L CB 0.482 42.504 42.059 -0.062 0.000 0.932 202 L HN 0.054 8.232 8.230 -0.054 0.020 0.447 203 E N -1.936 118.249 120.200 -0.025 0.000 2.317 203 E HA 0.211 4.556 4.350 -0.008 0.000 0.270 203 E C -0.831 175.778 176.600 0.016 0.000 0.885 203 E CA -0.496 55.900 56.400 -0.006 0.000 0.760 203 E CB 1.073 30.771 29.700 -0.002 0.000 1.227 203 E HN -0.390 7.954 8.360 -0.027 0.000 0.434 204 R N 0.548 121.081 120.500 0.055 0.000 3.080 204 R HA 0.021 4.409 4.340 0.080 0.000 0.058 204 R C -0.082 176.350 176.300 0.221 0.000 0.799 204 R CA 0.819 56.993 56.100 0.122 0.000 2.610 204 R CB 1.519 31.901 30.300 0.138 0.000 1.404 204 R HN 0.431 8.735 8.270 0.057 0.000 0.489 205 H N 1.613 120.677 119.070 -0.010 0.000 2.882 205 H HA 0.106 4.657 4.556 -0.008 0.000 0.258 205 H C -0.718 174.605 175.328 -0.008 0.000 1.579 205 H CA 0.184 56.227 56.048 -0.008 0.000 1.340 205 H CB -0.355 29.402 29.762 -0.008 0.000 1.645 205 H HN 0.112 8.521 8.280 0.216 0.000 0.541 206 N N 1.699 120.443 118.700 0.073 0.000 2.690 206 N HA 0.043 4.808 4.740 0.042 0.000 0.262 206 N C 0.062 175.578 175.510 0.010 0.000 0.936 206 N CA 0.922 53.994 53.050 0.038 0.000 0.990 206 N CB 1.375 39.881 38.487 0.031 0.000 1.677 206 N HN -0.204 8.206 8.380 0.051 0.000 0.826 207 N N 0.551 119.252 118.700 0.002 0.000 2.378 207 N HA 0.116 4.851 4.740 -0.008 0.000 0.243 207 N C -1.148 174.347 175.510 -0.024 0.000 1.137 207 N CA -0.403 52.642 53.050 -0.009 0.000 0.862 207 N CB 0.852 39.335 38.487 -0.005 0.000 1.116 207 N HN 0.134 8.519 8.380 0.009 0.000 0.499 208 R N -1.582 118.892 120.500 -0.042 0.000 2.351 208 R HA 0.186 4.487 4.340 -0.065 0.000 0.321 208 R C -0.139 176.127 176.300 -0.057 0.000 1.182 208 R CA 0.070 56.127 56.100 -0.072 0.000 1.011 208 R CB -0.675 29.537 30.300 -0.148 0.000 1.048 208 R HN -0.175 7.974 8.270 -0.036 0.099 0.490 209 R N 3.874 124.349 120.500 -0.042 0.000 2.799 209 R HA 0.115 4.434 4.340 -0.035 0.000 0.270 209 R C -1.257 175.027 176.300 -0.028 0.000 1.010 209 R CA -0.539 55.542 56.100 -0.032 0.000 0.916 209 R CB 2.374 32.661 30.300 -0.023 0.000 1.228 209 R HN 0.071 8.318 8.270 -0.038 0.000 0.469 210 K N 2.592 122.977 120.400 -0.024 0.000 2.527 210 K HA 0.214 4.523 4.320 -0.020 0.000 0.240 210 K C -0.657 175.934 176.600 -0.015 0.000 0.989 210 K CA -0.529 55.746 56.287 -0.020 0.000 0.985 210 K CB 0.177 32.665 32.500 -0.020 0.000 1.221 210 K HN 0.355 8.591 8.250 -0.023 0.000 0.458 211 R N 1.638 122.130 120.500 -0.013 0.000 2.643 211 R HA 0.197 4.531 4.340 -0.010 0.000 0.272 211 R C -0.489 175.805 176.300 -0.009 0.000 0.995 211 R CA -0.518 55.575 56.100 -0.010 0.000 1.032 211 R CB 1.364 31.658 30.300 -0.009 0.000 1.126 211 R HN 0.210 8.472 8.270 -0.014 0.000 0.505 212 K N 1.885 122.281 120.400 -0.008 0.000 2.764 212 K HA 0.250 4.566 4.320 -0.007 0.000 0.239 212 K C -1.556 175.041 176.600 -0.006 0.000 1.048 212 K CA -0.866 55.417 56.287 -0.007 0.000 1.057 212 K CB 1.162 33.658 32.500 -0.007 0.000 1.251 212 K HN 0.216 8.462 8.250 -0.007 0.000 0.524 213 P HA -0.036 4.381 4.420 -0.004 0.000 0.225 213 P C -0.260 177.038 177.300 -0.004 0.000 1.156 213 P CA 0.824 63.922 63.100 -0.005 0.000 0.787 213 P CB 0.829 32.526 31.700 -0.004 0.000 0.802 214 V N -0.761 119.151 119.914 -0.004 0.000 2.607 214 V HA -0.023 4.095 4.120 -0.003 0.000 0.228 214 V C -0.005 176.087 176.094 -0.004 0.000 1.106 214 V CA 0.090 62.387 62.300 -0.004 0.000 1.141 214 V CB 0.476 32.297 31.823 -0.004 0.000 0.808 214 V HN -0.646 7.500 8.190 -0.005 0.041 0.501 215 D N -0.172 120.226 120.400 -0.004 0.000 2.746 215 D HA -0.094 4.543 4.640 -0.004 0.000 0.241 215 D C -0.870 175.428 176.300 -0.004 0.000 1.140 215 D CA 0.913 54.911 54.000 -0.004 0.000 0.707 215 D CB -0.376 40.422 40.800 -0.004 0.000 1.034 215 D HN -0.084 8.283 8.370 -0.004 0.000 0.423 216 K N -2.199 118.199 120.400 -0.003 0.000 1.796 216 K HA -0.109 4.209 4.320 -0.003 0.000 0.105 216 K C -0.782 175.817 176.600 -0.003 0.000 2.302 216 K CA 0.062 56.347 56.287 -0.003 0.000 1.130 216 K CB 0.286 32.785 32.500 -0.003 0.000 2.552 216 K HN -0.069 8.178 8.250 -0.004 0.000 0.410 217 G N 1.432 110.230 108.800 -0.003 0.000 2.829 217 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.628 217 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.628 217 G C -0.270 174.628 174.900 -0.002 0.000 1.412 217 G CA -0.813 44.285 45.100 -0.003 0.000 0.864 217 G HN -0.545 7.743 8.290 -0.003 0.000 0.544 218 G N -1.605 107.194 108.800 -0.002 0.000 2.583 218 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.275 218 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.275 218 G C -0.143 174.755 174.900 -0.002 0.000 1.342 218 G CA -0.393 44.706 45.100 -0.002 0.000 1.030 218 G HN -0.014 8.275 8.290 -0.002 0.000 0.520 219 V N -4.007 115.906 119.914 -0.002 0.000 3.339 219 V HA 0.137 4.256 4.120 -0.002 0.000 0.201 219 V C -1.295 174.798 176.094 -0.001 0.000 1.489 219 V CA 1.038 63.337 62.300 -0.002 0.000 1.228 219 V CB 0.584 32.406 31.823 -0.002 0.000 1.152 219 V HN 0.013 8.202 8.190 -0.002 0.000 0.519 220 A N 0.000 122.819 122.820 -0.001 0.000 2.254 220 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 220 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 220 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 220 A HN 0.000 8.149 8.150 -0.001 0.000 0.486