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 1qvp_1_A DATA FIRST_RESID 140 DATA SEQUENCE GSHMDAAAPG TRVIDAATSM PRKVRIVQIN EIFQVETDQF TQLLDADIRV DATA SEQUENCE GSEVEIVDRD GHITLSHNGK DVELLDDLAH TIRIEEL 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 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 140 G C 0.000 174.901 174.900 0.002 0.000 0.946 140 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 141 S N 1.525 117.226 115.700 0.002 0.000 2.465 141 S HA 0.091 4.589 4.470 0.047 0.000 0.279 141 S C -0.455 174.170 174.600 0.043 0.000 1.201 141 S CA -0.414 57.803 58.200 0.029 0.000 1.053 141 S CB 0.656 63.869 63.200 0.023 0.000 0.953 141 S HN -0.226 8.078 8.310 -0.009 0.000 0.488 142 H N 8.799 127.869 119.070 0.001 0.000 2.652 142 H HA 0.091 4.647 4.556 0.000 0.000 0.298 142 H C 0.257 175.585 175.328 0.001 0.000 1.076 142 H CA -0.304 55.744 56.048 0.000 0.000 1.360 142 H CB 0.576 30.338 29.762 0.000 0.000 1.421 142 H HN 0.414 8.795 8.280 0.169 0.000 0.464 143 M N 6.436 126.201 119.600 0.275 0.000 2.150 143 M HA -0.164 4.376 4.480 0.100 0.000 0.260 143 M C 1.181 177.563 176.300 0.137 0.000 1.088 143 M CA 1.673 57.067 55.300 0.156 0.000 1.108 143 M CB 0.170 32.829 32.600 0.099 0.000 1.263 143 M HN 0.539 8.957 8.290 0.214 0.000 0.431 144 D N -2.469 118.029 120.400 0.164 0.000 3.821 144 D HA -0.358 4.317 4.640 0.059 0.000 0.204 144 D C -0.169 176.143 176.300 0.021 0.000 1.303 144 D CA 1.619 55.643 54.000 0.040 0.000 2.340 144 D CB -0.159 40.579 40.800 -0.103 0.000 1.233 144 D HN -0.072 8.438 8.370 0.234 0.000 0.420 145 A N -2.219 120.612 122.820 0.018 0.000 3.031 145 A HA -0.452 3.878 4.320 0.015 0.000 0.244 145 A C -1.419 176.166 177.584 0.002 0.000 1.341 145 A CA 1.010 53.055 52.037 0.013 0.000 0.943 145 A CB -0.651 18.359 19.000 0.018 0.000 1.122 145 A HN 0.242 8.316 8.150 0.022 0.089 0.760 146 A N -3.475 119.338 122.820 -0.012 0.000 3.134 146 A HA -0.041 4.275 4.320 -0.007 0.000 0.237 146 A C -1.641 175.924 177.584 -0.032 0.000 1.233 146 A CA 0.672 52.699 52.037 -0.016 0.000 1.112 146 A CB 0.531 19.522 19.000 -0.015 0.000 1.365 146 A HN -0.282 7.875 8.150 -0.020 -0.019 0.796 147 A N -0.232 122.570 122.820 -0.030 0.000 2.109 147 A HA -0.206 4.096 4.320 -0.029 0.000 0.556 147 A C -1.573 175.964 177.584 -0.078 0.000 0.434 147 A CA -0.378 51.635 52.037 -0.040 0.000 0.334 147 A CB -0.719 18.261 19.000 -0.033 0.000 3.228 147 A HN 0.005 8.144 8.150 -0.019 0.000 0.445 148 P HA -0.053 4.206 4.420 -0.268 0.000 0.216 148 P C 0.206 177.422 177.300 -0.140 0.000 1.153 148 P CA 0.428 63.435 63.100 -0.156 0.000 0.844 148 P CB 0.770 32.420 31.700 -0.083 0.000 0.787 149 G N -0.908 107.846 108.800 -0.076 0.000 2.653 149 G HA2 -0.016 3.911 3.960 -0.054 0.000 0.265 149 G HA3 -0.016 4.016 3.960 -0.038 -0.095 0.265 149 G C 0.170 175.035 174.900 -0.059 0.000 1.237 149 G CA -0.904 44.163 45.100 -0.056 0.000 0.946 149 G HN -0.308 7.948 8.290 -0.057 0.000 0.522 150 T N 0.769 115.297 114.554 -0.043 0.000 2.667 150 T HA -0.083 4.238 4.350 -0.048 0.000 0.305 150 T C -0.407 174.270 174.700 -0.038 0.000 1.022 150 T CA 1.384 63.460 62.100 -0.040 0.000 0.995 150 T CB 0.907 69.758 68.868 -0.028 0.000 1.026 150 T HN -0.293 7.927 8.240 -0.034 0.000 0.527 151 R N -1.444 119.032 120.500 -0.040 0.000 2.643 151 R HA 0.147 4.462 4.340 -0.041 0.000 0.272 151 R C 1.780 178.057 176.300 -0.039 0.000 0.995 151 R CA -1.396 54.677 56.100 -0.045 0.000 1.032 151 R CB 1.384 31.646 30.300 -0.062 0.000 1.126 151 R HN 0.032 8.278 8.270 -0.040 0.000 0.505 152 V N -3.437 116.454 119.914 -0.038 0.000 3.306 152 V HA -0.170 3.944 4.120 -0.010 0.000 0.264 152 V C -0.286 175.790 176.094 -0.030 0.000 1.149 152 V CA 2.534 64.823 62.300 -0.018 0.000 1.143 152 V CB 0.128 31.959 31.823 0.012 0.000 0.767 152 V HN 0.286 8.450 8.190 -0.044 0.000 0.476 153 I N -9.600 110.919 120.570 -0.085 0.000 4.139 153 I HA 0.209 4.343 4.170 -0.059 0.000 0.335 153 I C -1.190 174.884 176.117 -0.071 0.000 1.327 153 I CA -1.622 59.613 61.300 -0.107 0.000 1.112 153 I CB 0.028 37.869 38.000 -0.266 0.000 1.058 153 I HN -0.626 7.469 8.210 -0.098 0.056 0.396 154 D N -0.231 120.134 120.400 -0.058 0.000 2.423 154 D HA 0.042 4.658 4.640 -0.040 0.000 0.208 154 D C 0.502 176.786 176.300 -0.026 0.000 1.068 154 D CA 1.354 55.329 54.000 -0.041 0.000 0.860 154 D CB 0.293 41.066 40.800 -0.044 0.000 0.992 154 D HN -0.029 8.194 8.370 -0.059 0.112 0.504 155 A N -1.592 121.215 122.820 -0.022 0.000 2.390 155 A HA 0.121 4.434 4.320 -0.011 0.000 0.232 155 A C -0.751 176.830 177.584 -0.005 0.000 1.233 155 A CA 0.872 52.902 52.037 -0.013 0.000 0.907 155 A CB 0.326 19.318 19.000 -0.013 0.000 0.967 155 A HN -0.577 7.556 8.150 -0.027 0.000 0.512 156 A N -3.234 119.583 122.820 -0.004 0.000 2.192 156 A HA -0.023 4.302 4.320 0.008 0.000 0.208 156 A C 1.040 178.629 177.584 0.007 0.000 1.220 156 A CA 0.606 52.647 52.037 0.006 0.000 0.900 156 A CB -0.274 18.735 19.000 0.015 0.000 0.937 156 A HN -0.049 8.034 8.150 -0.011 0.060 0.487 157 T N -1.292 113.262 114.554 0.000 0.000 2.720 157 T HA -0.322 4.194 4.350 0.006 -0.163 0.268 157 T C 0.106 174.808 174.700 0.002 0.000 1.037 157 T CA 2.391 64.491 62.100 0.001 0.000 1.144 157 T CB 0.122 68.986 68.868 -0.008 0.000 0.864 157 T HN 0.011 8.247 8.240 -0.007 0.000 0.444 158 S N 0.803 116.503 115.700 0.000 0.000 2.521 158 S HA 0.111 4.583 4.470 0.002 0.000 0.278 158 S C -0.938 173.664 174.600 0.004 0.000 1.140 158 S CA -0.473 57.728 58.200 0.001 0.000 1.028 158 S CB 0.778 63.977 63.200 -0.001 0.000 1.203 158 S HN -0.416 7.884 8.310 -0.002 0.009 0.491 159 M N 3.237 122.839 119.600 0.004 0.000 2.336 159 M HA -0.110 4.373 4.480 0.006 0.000 0.371 159 M C -1.662 174.641 176.300 0.006 0.000 1.542 159 M CA -0.521 54.782 55.300 0.005 0.000 0.959 159 M CB -0.786 31.816 32.600 0.004 0.000 2.033 159 M HN 0.020 8.312 8.290 0.003 0.000 0.472 160 P HA 0.033 4.458 4.420 0.009 0.000 0.271 160 P C -1.349 175.957 177.300 0.009 0.000 1.220 160 P CA -0.231 62.875 63.100 0.010 0.000 0.768 160 P CB 0.534 32.242 31.700 0.013 0.000 0.848 161 R N 1.320 121.826 120.500 0.009 0.000 2.869 161 R HA 0.265 4.611 4.340 0.010 0.000 0.263 161 R C -0.721 175.585 176.300 0.010 0.000 1.066 161 R CA -2.434 53.672 56.100 0.009 0.000 0.960 161 R CB 2.846 33.150 30.300 0.006 0.000 1.221 161 R HN -0.043 8.232 8.270 0.008 0.000 0.474 162 K N 1.731 122.138 120.400 0.011 0.000 2.338 162 K HA -0.068 4.320 4.320 0.015 -0.059 0.290 162 K C -0.585 176.019 176.600 0.007 0.000 1.069 162 K CA 0.346 56.641 56.287 0.013 0.000 0.941 162 K CB -0.501 32.009 32.500 0.017 0.000 1.023 162 K HN 0.180 8.437 8.250 0.011 0.000 0.477 163 V N -0.178 119.738 119.914 0.003 0.000 2.435 163 V HA 0.248 4.367 4.120 -0.001 0.000 0.290 163 V C -1.199 174.890 176.094 -0.008 0.000 1.030 163 V CA -2.382 59.917 62.300 -0.003 0.000 0.881 163 V CB 1.681 33.501 31.823 -0.004 0.000 0.983 163 V HN 0.468 8.660 8.190 0.004 0.000 0.445 164 R N 6.385 126.881 120.500 -0.007 0.000 2.297 164 R HA 0.173 4.644 4.340 -0.015 -0.140 0.308 164 R C -1.189 175.103 176.300 -0.013 0.000 1.029 164 R CA -1.196 54.898 56.100 -0.010 0.000 0.929 164 R CB 1.520 31.818 30.300 -0.004 0.000 1.046 164 R HN -0.345 7.922 8.270 -0.004 0.000 0.461 165 I N 4.800 125.358 120.570 -0.020 0.000 2.396 165 I HA 0.069 4.387 4.170 -0.013 -0.156 0.292 165 I C 0.145 176.255 176.117 -0.012 0.000 0.999 165 I CA -0.304 60.986 61.300 -0.017 0.000 1.310 165 I CB 0.587 38.572 38.000 -0.025 0.000 1.404 165 I HN -0.287 7.907 8.210 -0.028 0.000 0.496 166 V N 2.091 122.001 119.914 -0.006 0.000 3.562 166 V HA 0.279 4.398 4.120 -0.003 0.000 0.270 166 V C -0.462 175.632 176.094 0.001 0.000 1.418 166 V CA -0.689 61.610 62.300 -0.003 0.000 1.033 166 V CB 1.636 33.458 31.823 -0.001 0.000 0.820 166 V HN -0.080 8.106 8.190 -0.006 0.000 0.441 167 Q N -1.991 117.810 119.800 0.002 0.000 2.594 167 Q HA 0.216 4.561 4.340 0.008 0.000 0.278 167 Q C -2.098 173.910 176.000 0.012 0.000 0.961 167 Q CA -0.344 55.464 55.803 0.007 0.000 0.844 167 Q CB 4.139 32.882 28.738 0.008 0.000 1.475 167 Q HN -0.668 7.602 8.270 -0.000 0.000 0.389 168 I N -2.616 117.966 120.570 0.020 0.000 3.514 168 I HA 0.325 4.512 4.170 0.027 0.000 0.300 168 I C -1.688 174.451 176.117 0.037 0.000 1.194 168 I CA -2.102 59.216 61.300 0.030 0.000 0.968 168 I CB 1.711 39.734 38.000 0.039 0.000 1.418 168 I HN 0.157 8.379 8.210 0.020 0.000 0.614 169 N N -1.091 117.639 118.700 0.051 0.000 3.046 169 N HA -0.036 4.739 4.740 0.059 0.000 0.243 169 N C -2.155 173.407 175.510 0.086 0.000 1.452 169 N CA -0.262 52.826 53.050 0.063 0.000 0.882 169 N CB 2.216 40.736 38.487 0.056 0.000 1.425 169 N HN 0.010 8.423 8.380 0.055 0.000 0.517 170 E N -2.365 117.904 120.200 0.115 0.000 6.993 170 E HA -0.237 4.240 4.350 0.211 0.000 0.276 170 E C -1.640 175.053 176.600 0.156 0.000 1.113 170 E CA 1.429 57.919 56.400 0.149 0.000 1.400 170 E CB -0.742 29.019 29.700 0.101 0.000 0.936 170 E HN 0.615 9.045 8.360 0.117 0.000 0.285 171 I N -2.757 117.955 120.570 0.236 0.000 3.075 171 I HA 0.273 4.526 4.170 0.139 0.000 0.279 171 I C 0.116 176.405 176.117 0.287 0.000 0.981 171 I CA 0.099 61.508 61.300 0.181 0.000 2.020 171 I CB 1.533 39.587 38.000 0.091 0.000 1.756 171 I HN -0.249 8.188 8.210 0.380 0.000 0.415 172 F N -0.719 119.227 119.950 -0.006 0.000 2.549 172 F HA -0.416 4.105 4.527 -0.011 0.000 0.713 172 F C -0.721 175.065 175.800 -0.023 0.000 0.490 172 F CA 2.437 60.430 58.000 -0.011 0.000 0.727 172 F CB -0.822 38.174 39.000 -0.007 0.000 1.592 172 F HN -0.065 8.295 8.300 0.100 0.000 0.269 173 Q N -2.338 117.589 119.800 0.211 0.000 4.170 173 Q HA 0.153 4.511 4.340 0.031 0.000 0.163 173 Q C -1.547 174.483 176.000 0.050 0.000 0.857 173 Q CA -0.193 55.659 55.803 0.081 0.000 0.779 173 Q CB -0.142 28.639 28.738 0.072 0.000 1.531 173 Q HN -0.022 8.397 8.270 0.273 0.014 0.448 174 V N -1.870 118.064 119.914 0.032 0.000 2.328 174 V HA 0.356 4.489 4.120 0.021 0.000 0.278 174 V C -1.025 175.065 176.094 -0.006 0.000 1.021 174 V CA -0.834 61.480 62.300 0.023 0.000 0.838 174 V CB -0.403 31.448 31.823 0.046 0.000 0.999 174 V HN -0.244 7.965 8.190 0.030 0.000 0.447 175 E N 7.192 127.388 120.200 -0.006 0.000 2.815 175 E HA 0.196 4.520 4.350 -0.044 0.000 0.211 175 E C -0.946 175.670 176.600 0.027 0.000 1.004 175 E CA -0.714 55.677 56.400 -0.015 0.000 1.173 175 E CB 0.142 29.822 29.700 -0.034 0.000 1.163 175 E HN 0.626 8.988 8.360 0.002 0.000 0.449 176 T N 0.284 114.866 114.554 0.047 0.000 2.914 176 T HA 0.106 4.480 4.350 0.039 0.000 0.313 176 T C 0.626 175.373 174.700 0.079 0.000 1.137 176 T CA -0.811 61.320 62.100 0.051 0.000 0.946 176 T CB 0.969 69.861 68.868 0.040 0.000 1.558 176 T HN -0.688 7.510 8.240 0.050 0.071 0.565 177 D N 0.377 120.814 120.400 0.062 0.000 2.309 177 D HA -0.167 4.513 4.640 0.066 0.000 0.212 177 D C 1.960 178.305 176.300 0.077 0.000 0.968 177 D CA 2.675 56.712 54.000 0.062 0.000 0.882 177 D CB -0.276 40.546 40.800 0.038 0.000 0.918 177 D HN 0.247 8.645 8.370 0.047 0.000 0.503 178 Q N -2.379 117.476 119.800 0.092 0.000 2.217 178 Q HA -0.324 4.053 4.340 0.062 0.000 0.209 178 Q C 0.749 176.832 176.000 0.139 0.000 0.988 178 Q CA 2.684 58.549 55.803 0.103 0.000 0.878 178 Q CB -0.166 28.644 28.738 0.119 0.000 0.909 178 Q HN 0.078 8.341 8.270 0.084 0.057 0.424 179 F N -3.043 116.912 119.950 0.009 0.000 2.987 179 F HA 0.213 4.746 4.527 0.010 0.000 0.302 179 F C -0.508 175.297 175.800 0.008 0.000 1.221 179 F CA -0.298 57.708 58.000 0.009 0.000 1.307 179 F CB -0.014 38.992 39.000 0.011 0.000 1.108 179 F HN -0.737 7.698 8.300 0.271 0.027 0.521 180 T N 1.085 115.648 114.554 0.015 0.000 3.388 180 T HA 0.135 4.497 4.350 0.021 0.000 0.254 180 T C 1.026 175.698 174.700 -0.047 0.000 1.002 180 T CA 1.336 63.438 62.100 0.003 0.000 1.164 180 T CB 1.253 70.139 68.868 0.031 0.000 1.184 180 T HN -0.147 8.013 8.240 -0.003 0.078 0.399 181 Q N 1.422 121.197 119.800 -0.043 0.000 2.172 181 Q HA -0.140 4.178 4.340 -0.037 0.000 0.200 181 Q C 2.226 178.180 176.000 -0.077 0.000 0.964 181 Q CA 3.185 58.960 55.803 -0.046 0.000 0.855 181 Q CB 0.149 28.870 28.738 -0.029 0.000 0.918 181 Q HN -0.384 7.871 8.270 -0.025 0.000 0.444 182 L N -2.608 118.541 121.223 -0.123 0.000 2.291 182 L HA -0.224 4.050 4.340 -0.110 0.000 0.214 182 L C 1.483 178.221 176.870 -0.221 0.000 1.120 182 L CA 1.373 56.113 54.840 -0.167 0.000 0.799 182 L CB -0.619 41.312 42.059 -0.213 0.000 0.925 182 L HN -0.266 7.874 8.230 -0.119 0.018 0.446 183 L N -2.829 118.247 121.223 -0.246 0.000 1.970 183 L HA -0.391 3.764 4.340 -0.309 0.000 0.212 183 L C 1.621 178.422 176.870 -0.114 0.000 1.071 183 L CA 2.581 57.290 54.840 -0.219 0.000 0.751 183 L CB -0.250 41.718 42.059 -0.150 0.000 0.889 183 L HN -0.907 7.032 8.230 -0.222 0.158 0.432 184 D N -3.134 117.222 120.400 -0.074 0.000 2.117 184 D HA -0.232 4.388 4.640 -0.034 0.000 0.198 184 D C 0.340 176.622 176.300 -0.031 0.000 0.982 184 D CA 2.369 56.344 54.000 -0.041 0.000 0.828 184 D CB -0.054 40.730 40.800 -0.028 0.000 0.967 184 D HN -0.317 8.008 8.370 -0.076 0.000 0.464 185 A N -0.439 122.360 122.820 -0.035 0.000 2.544 185 A HA 0.025 4.359 4.320 0.023 0.000 0.301 185 A C -0.571 177.004 177.584 -0.015 0.000 1.368 185 A CA -0.178 51.857 52.037 -0.004 0.000 1.045 185 A CB -0.526 18.474 19.000 0.001 0.000 1.129 185 A HN -0.750 7.368 8.150 -0.053 0.000 0.540 186 D N 6.654 127.061 120.400 0.011 0.000 2.662 186 D HA -0.095 4.528 4.640 -0.028 0.000 0.228 186 D C -1.152 175.154 176.300 0.009 0.000 1.093 186 D CA 1.128 55.130 54.000 0.003 0.000 1.075 186 D CB -1.501 39.311 40.800 0.019 0.000 1.122 186 D HN 0.129 8.515 8.370 0.027 0.000 0.475 187 I N 1.093 121.638 120.570 -0.043 0.000 2.388 187 I HA 0.174 4.261 4.170 -0.138 0.000 0.281 187 I C -1.293 174.771 176.117 -0.089 0.000 1.046 187 I CA -0.621 60.613 61.300 -0.110 0.000 1.187 187 I CB 0.672 38.572 38.000 -0.166 0.000 1.351 187 I HN 0.147 8.271 8.210 -0.054 0.054 0.472 188 R N 7.222 127.681 120.500 -0.067 0.000 2.810 188 R HA 0.346 4.664 4.340 -0.038 0.000 0.245 188 R C -0.948 175.327 176.300 -0.043 0.000 1.168 188 R CA -2.242 53.833 56.100 -0.041 0.000 1.096 188 R CB 2.149 32.438 30.300 -0.018 0.000 1.259 188 R HN 0.251 8.484 8.270 -0.061 0.000 0.518 189 V N -1.620 118.280 119.914 -0.023 0.000 2.485 189 V HA -0.328 3.775 4.120 -0.027 0.000 0.287 189 V C -0.184 175.900 176.094 -0.016 0.000 1.022 189 V CA 1.453 63.742 62.300 -0.019 0.000 1.067 189 V CB -0.420 31.399 31.823 -0.006 0.000 0.967 189 V HN 0.218 8.400 8.190 -0.012 0.000 0.479 190 G N 6.375 115.163 108.800 -0.020 0.000 3.675 190 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.206 190 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.206 190 G C -1.140 173.754 174.900 -0.011 0.000 1.086 190 G CA 0.258 45.352 45.100 -0.010 0.000 0.894 190 G HN 0.263 8.537 8.290 -0.027 0.000 0.412 191 S N 2.466 118.151 115.700 -0.026 0.000 2.646 191 S HA 0.177 4.650 4.470 0.005 0.000 0.276 191 S C -1.082 173.494 174.600 -0.040 0.000 1.222 191 S CA -0.574 57.613 58.200 -0.020 0.000 1.014 191 S CB 1.243 64.433 63.200 -0.016 0.000 0.991 191 S HN -0.572 7.713 8.310 -0.042 0.000 0.533 192 E N 1.402 121.596 120.200 -0.010 0.000 2.212 192 E HA 0.644 5.164 4.350 -0.026 -0.185 0.270 192 E C -1.323 175.279 176.600 0.002 0.000 0.956 192 E CA -1.551 54.843 56.400 -0.010 0.000 0.825 192 E CB 2.384 32.089 29.700 0.007 0.000 1.167 192 E HN 0.103 8.472 8.360 0.016 0.000 0.400 193 V N -5.830 114.082 119.914 -0.004 0.000 3.178 193 V HA 0.375 4.532 4.120 0.061 0.000 0.302 193 V C -1.546 174.559 176.094 0.018 0.000 1.262 193 V CA -2.684 59.628 62.300 0.021 0.000 1.030 193 V CB 2.748 34.563 31.823 -0.014 0.000 1.074 193 V HN 0.254 8.437 8.190 -0.012 0.000 0.438 194 E N 1.314 121.533 120.200 0.031 0.000 2.200 194 E HA 0.447 5.045 4.350 0.018 -0.237 0.283 194 E C -0.194 176.419 176.600 0.023 0.000 1.015 194 E CA -0.718 55.697 56.400 0.024 0.000 0.819 194 E CB 1.004 30.720 29.700 0.025 0.000 1.081 194 E HN -0.241 8.147 8.360 0.048 0.000 0.397 195 I N 3.692 124.273 120.570 0.018 0.000 2.713 195 I HA 0.121 4.398 4.170 0.023 -0.093 0.300 195 I C 0.318 176.450 176.117 0.024 0.000 1.009 195 I CA -0.214 61.099 61.300 0.022 0.000 1.305 195 I CB 1.210 39.223 38.000 0.021 0.000 1.430 195 I HN -0.149 8.070 8.210 0.015 0.000 0.546 196 V N 3.605 123.537 119.914 0.030 0.000 2.327 196 V HA 0.159 4.294 4.120 0.026 0.000 0.272 196 V C -1.915 174.203 176.094 0.039 0.000 1.019 196 V CA -1.181 61.137 62.300 0.030 0.000 0.814 196 V CB 1.244 33.084 31.823 0.028 0.000 1.040 196 V HN 0.880 9.090 8.190 0.033 0.000 0.440 197 D N 7.066 127.487 120.400 0.035 0.000 2.367 197 D HA -0.119 4.552 4.640 0.052 0.000 0.255 197 D C -1.118 175.207 176.300 0.041 0.000 1.300 197 D CA 1.071 55.096 54.000 0.041 0.000 0.959 197 D CB 0.096 40.914 40.800 0.031 0.000 1.064 197 D HN 0.302 8.689 8.370 0.028 0.000 0.509 198 R N 4.531 125.064 120.500 0.056 0.000 2.536 198 R HA 0.196 4.563 4.340 0.045 0.000 0.279 198 R C -0.230 176.105 176.300 0.058 0.000 1.001 198 R CA -1.327 54.808 56.100 0.059 0.000 1.027 198 R CB 2.355 32.701 30.300 0.077 0.000 1.096 198 R HN -0.036 8.275 8.270 0.068 0.000 0.502 199 D N 4.058 124.487 120.400 0.049 0.000 2.482 199 D HA -0.188 4.468 4.640 0.026 0.000 0.244 199 D C 0.075 176.403 176.300 0.046 0.000 1.242 199 D CA 1.475 55.497 54.000 0.037 0.000 1.097 199 D CB -1.415 39.402 40.800 0.030 0.000 1.109 199 D HN 0.282 8.679 8.370 0.045 0.000 0.510 200 G N 2.280 111.089 108.800 0.015 0.000 2.797 200 G HA2 -0.223 3.666 3.960 -0.118 0.000 0.195 200 G HA3 -0.223 3.761 3.960 0.040 0.000 0.195 200 G C -1.236 173.488 174.900 -0.293 0.000 1.026 200 G CA 0.050 45.110 45.100 -0.066 0.000 0.759 200 G HN 0.248 8.518 8.290 0.008 0.025 0.475 201 H N -0.660 118.412 119.070 0.004 0.000 2.943 201 H HA 0.428 4.977 4.556 -0.012 0.000 0.323 201 H C -2.102 173.233 175.328 0.012 0.000 1.296 201 H CA -1.196 54.851 56.048 -0.001 0.000 1.155 201 H CB 3.368 33.126 29.762 -0.006 0.000 1.882 201 H HN -0.819 7.450 8.280 0.143 0.097 0.553 202 I N -2.487 118.173 120.570 0.150 0.000 2.503 202 I HA 0.702 5.118 4.170 0.085 -0.195 0.282 202 I C -0.942 175.220 176.117 0.074 0.000 1.059 202 I CA -1.864 59.492 61.300 0.094 0.000 1.081 202 I CB 0.781 38.831 38.000 0.085 0.000 1.210 202 I HN 0.109 8.426 8.210 0.178 0.000 0.450 203 T N 7.805 122.393 114.554 0.057 0.000 2.874 203 T HA 0.220 4.590 4.350 0.033 0.000 0.281 203 T C -1.576 173.143 174.700 0.031 0.000 0.994 203 T CA -0.457 61.665 62.100 0.036 0.000 1.015 203 T CB 1.430 70.313 68.868 0.024 0.000 1.028 203 T HN 0.100 8.375 8.240 0.059 0.000 0.523 204 L N 1.681 122.919 121.223 0.026 0.000 2.386 204 L HA 0.340 4.695 4.340 0.026 0.000 0.271 204 L C -2.088 174.805 176.870 0.038 0.000 0.993 204 L CA -1.228 53.627 54.840 0.026 0.000 0.819 204 L CB 3.644 45.711 42.059 0.012 0.000 1.294 204 L HN -0.127 8.116 8.230 0.022 0.000 0.414 205 S N 3.368 119.097 115.700 0.047 0.000 2.433 205 S HA 0.274 4.961 4.470 0.061 -0.181 0.310 205 S C -1.931 172.744 174.600 0.125 0.000 1.097 205 S CA -0.158 58.081 58.200 0.065 0.000 1.103 205 S CB 0.944 64.171 63.200 0.044 0.000 0.992 205 S HN 0.384 8.718 8.310 0.039 0.000 0.469 206 H N 6.963 126.031 119.070 -0.004 0.000 2.791 206 H HA 0.200 4.754 4.556 -0.004 0.000 0.272 206 H C -0.632 174.692 175.328 -0.006 0.000 1.188 206 H CA -1.075 54.969 56.048 -0.005 0.000 1.436 206 H CB 1.701 31.458 29.762 -0.008 0.000 1.467 206 H HN 0.251 8.616 8.280 0.142 0.000 0.500 207 N N 5.434 124.097 118.700 -0.061 0.000 3.826 207 N HA -0.458 4.240 4.740 -0.069 0.000 0.217 207 N C 0.001 175.465 175.510 -0.077 0.000 0.197 207 N CA 2.525 55.501 53.050 -0.124 0.000 2.951 207 N CB -1.071 37.250 38.487 -0.277 0.000 1.282 207 N HN 0.539 8.946 8.380 0.045 0.000 0.338 208 G N -1.109 107.635 108.800 -0.094 0.000 2.633 208 G HA2 0.192 4.132 3.960 -0.034 0.000 0.198 208 G HA3 0.192 4.118 3.960 -0.057 0.000 0.198 208 G C -0.717 174.166 174.900 -0.028 0.000 1.198 208 G CA 0.246 45.316 45.100 -0.051 0.000 0.685 208 G HN 0.274 8.439 8.290 -0.154 0.033 0.868 209 K N 1.695 122.077 120.400 -0.030 0.000 2.126 209 K HA 0.084 4.403 4.320 -0.002 0.000 0.257 209 K C -1.866 174.757 176.600 0.038 0.000 1.007 209 K CA -0.064 56.225 56.287 0.004 0.000 0.928 209 K CB 1.268 33.773 32.500 0.009 0.000 1.013 209 K HN -0.514 7.694 8.250 -0.070 0.000 0.473 210 D N -1.178 119.239 120.400 0.029 0.000 2.879 210 D HA 0.747 5.556 4.640 0.053 -0.136 0.236 210 D C -0.712 175.599 176.300 0.018 0.000 1.171 210 D CA -0.844 53.175 54.000 0.032 0.000 0.868 210 D CB 3.707 44.519 40.800 0.019 0.000 1.598 210 D HN -0.066 8.313 8.370 0.016 0.000 0.497 211 V N -0.727 119.197 119.914 0.017 0.000 2.531 211 V HA 0.322 4.440 4.120 -0.004 0.000 0.301 211 V C -1.641 174.456 176.094 0.003 0.000 1.034 211 V CA -1.746 60.555 62.300 0.002 0.000 0.865 211 V CB 2.511 34.329 31.823 -0.008 0.000 0.995 211 V HN -0.091 8.114 8.190 0.025 0.000 0.424 212 E N 7.015 127.215 120.200 -0.000 0.000 2.267 212 E HA 0.212 4.575 4.350 0.022 0.000 0.248 212 E C -1.737 174.873 176.600 0.018 0.000 0.899 212 E CA -0.729 55.678 56.400 0.012 0.000 0.764 212 E CB 1.093 30.793 29.700 0.000 0.000 1.227 212 E HN 0.135 8.491 8.360 -0.008 0.000 0.421 213 L N 4.206 125.446 121.223 0.027 0.000 2.630 213 L HA 0.156 4.523 4.340 0.044 0.000 0.258 213 L C -1.861 175.026 176.870 0.028 0.000 1.072 213 L CA -1.479 53.380 54.840 0.031 0.000 0.885 213 L CB 3.418 45.488 42.059 0.019 0.000 1.502 213 L HN 0.185 8.431 8.230 0.026 0.000 0.406 214 L N -0.359 120.877 121.223 0.021 0.000 2.456 214 L HA 0.171 4.490 4.340 -0.035 0.000 0.257 214 L C 0.020 176.901 176.870 0.018 0.000 1.162 214 L CA -0.054 54.782 54.840 -0.007 0.000 0.808 214 L CB 0.311 42.356 42.059 -0.023 0.000 1.136 214 L HN 0.089 8.337 8.230 0.030 0.000 0.466 215 D N -3.311 117.097 120.400 0.014 0.000 10.877 215 D HA -0.324 4.348 4.640 0.055 0.000 0.363 215 D C -0.385 175.946 176.300 0.052 0.000 3.090 215 D CA 1.759 55.788 54.000 0.048 0.000 2.557 215 D CB 0.438 41.278 40.800 0.066 0.000 1.149 215 D HN -0.274 8.085 8.370 -0.019 0.000 0.960 216 D N -2.820 117.615 120.400 0.058 0.000 4.520 216 D HA -0.468 4.199 4.640 0.045 0.000 0.212 216 D C -0.062 176.257 176.300 0.032 0.000 0.773 216 D CA 3.153 57.179 54.000 0.043 0.000 1.822 216 D CB -0.305 40.517 40.800 0.036 0.000 1.073 216 D HN 0.101 8.511 8.370 0.067 0.000 0.411 217 L N -2.152 119.086 121.223 0.024 0.000 2.603 217 L HA 0.388 4.741 4.340 0.021 0.000 0.242 217 L C -1.838 175.056 176.870 0.041 0.000 1.169 217 L CA -1.206 53.647 54.840 0.021 0.000 1.029 217 L CB -2.334 39.724 42.059 -0.001 0.000 1.361 217 L HN -0.037 8.185 8.230 0.022 0.021 0.439 218 A N 0.500 123.363 122.820 0.071 0.000 1.868 218 A HA 0.138 4.522 4.320 0.107 0.000 0.132 218 A C -2.058 175.692 177.584 0.277 0.000 1.440 218 A CA 0.898 53.003 52.037 0.114 0.000 2.235 218 A CB 0.842 19.858 19.000 0.027 0.000 2.253 218 A HN -0.810 7.384 8.150 0.075 0.000 1.206 219 H N -1.340 117.733 119.070 0.005 0.000 2.710 219 H HA 0.438 4.992 4.556 -0.003 0.000 0.361 219 H C -0.041 175.289 175.328 0.004 0.000 1.175 219 H CA -2.165 53.883 56.048 0.000 0.000 1.206 219 H CB 2.872 32.632 29.762 -0.004 0.000 1.750 219 H HN -0.262 8.126 8.280 0.180 0.000 0.553 220 T N -2.482 112.107 114.554 0.060 0.000 10.310 220 T HA -0.490 3.856 4.350 -0.006 0.000 0.612 220 T C -0.611 174.105 174.700 0.027 0.000 1.249 220 T CA 1.456 63.574 62.100 0.030 0.000 3.258 220 T CB -0.026 68.876 68.868 0.057 0.000 2.548 220 T HN 0.248 8.467 8.240 -0.035 0.000 0.326 221 I N -1.901 118.687 120.570 0.030 0.000 9.040 221 I HA -0.501 3.683 4.170 0.024 0.000 0.126 221 I C -1.084 175.036 176.117 0.005 0.000 1.858 221 I CA 1.736 63.049 61.300 0.022 0.000 2.052 221 I CB 0.212 38.228 38.000 0.027 0.000 3.929 221 I HN 0.053 8.285 8.210 0.036 0.000 0.174 222 R N 3.886 124.387 120.500 0.002 0.000 2.410 222 R HA 0.187 4.519 4.340 -0.014 0.000 0.288 222 R C -0.563 175.732 176.300 -0.009 0.000 1.051 222 R CA -0.848 55.247 56.100 -0.008 0.000 1.021 222 R CB 1.273 31.569 30.300 -0.008 0.000 1.032 222 R HN -0.254 8.020 8.270 0.006 0.000 0.481 223 I N -2.467 118.094 120.570 -0.014 0.000 2.563 223 I HA 0.744 5.098 4.170 -0.011 -0.191 0.281 223 I C -1.886 174.222 176.117 -0.014 0.000 1.110 223 I CA -0.650 60.643 61.300 -0.012 0.000 1.073 223 I CB 2.103 40.096 38.000 -0.012 0.000 1.215 223 I HN 0.038 8.237 8.210 -0.019 0.000 0.460 224 E N 6.354 126.547 120.200 -0.010 0.000 2.803 224 E HA 0.211 4.554 4.350 -0.012 0.000 0.250 224 E C -0.212 176.386 176.600 -0.003 0.000 1.102 224 E CA -2.229 54.167 56.400 -0.008 0.000 1.017 224 E CB 2.999 32.696 29.700 -0.005 0.000 1.346 224 E HN -0.084 8.271 8.360 -0.009 0.000 0.532 225 E N -3.820 116.381 120.200 0.000 0.000 6.884 225 E HA -0.316 4.037 4.350 0.005 0.000 0.172 225 E C -0.647 175.955 176.600 0.003 0.000 1.455 225 E CA 0.731 57.133 56.400 0.003 0.000 2.484 225 E CB -0.290 29.412 29.700 0.003 0.000 1.770 225 E HN 0.240 8.601 8.360 0.002 0.000 0.475 226 L N 0.000 121.226 121.223 0.005 0.000 2.949 226 L HA 0.000 4.343 4.340 0.005 0.000 0.249 226 L CA 0.000 54.843 54.840 0.005 0.000 0.813 226 L CB 0.000 42.063 42.059 0.007 0.000 0.961 226 L HN 0.000 8.233 8.230 0.006 0.000 0.502