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 2l04_1_A DATA FIRST_RESID 156 DATA SEQUENCE GAMAAATGMT VTPASTSVVK GQSTTLTVAF QPEGVTDKSF RAVSADKTKA DATA SEQUENCE TVSVSGMTIT VNGVAAGKVN IPVVSGNGEF AAVAEITVTA S 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 156 G C 0.000 174.906 174.900 0.010 0.000 0.946 156 G CA 0.000 45.104 45.100 0.007 0.000 0.502 157 A N 2.682 125.508 122.820 0.010 0.000 2.621 157 A HA 0.531 4.859 4.320 0.013 0.000 0.329 157 A C -1.318 176.276 177.584 0.016 0.000 1.458 157 A CA -0.036 52.009 52.037 0.013 0.000 1.052 157 A CB -0.840 18.167 19.000 0.011 0.000 1.142 157 A HN 0.111 8.266 8.150 0.008 0.000 0.523 158 M N 0.803 120.416 119.600 0.021 0.000 2.813 158 M HA 0.160 4.656 4.480 0.026 0.000 0.270 158 M C -1.604 174.719 176.300 0.038 0.000 1.267 158 M CA 0.275 55.592 55.300 0.028 0.000 0.822 158 M CB 2.849 35.464 32.600 0.025 0.000 1.671 158 M HN -0.016 8.287 8.290 0.022 0.000 0.468 159 A N 0.520 123.370 122.820 0.049 0.000 2.330 159 A HA 0.368 4.727 4.320 0.066 0.000 0.313 159 A C -1.572 176.066 177.584 0.090 0.000 1.124 159 A CA -0.368 51.709 52.037 0.068 0.000 0.774 159 A CB 1.111 20.152 19.000 0.067 0.000 1.198 159 A HN 0.313 8.490 8.150 0.046 0.000 0.465 160 A N 3.127 126.018 122.820 0.118 0.000 1.824 160 A HA -0.222 4.177 4.320 0.132 0.000 0.215 160 A C -0.973 176.710 177.584 0.165 0.000 1.209 160 A CA 1.777 53.908 52.037 0.157 0.000 0.614 160 A CB 0.589 19.718 19.000 0.215 0.000 0.852 160 A HN 0.539 8.757 8.150 0.113 0.000 0.447 161 A N -6.008 116.943 122.820 0.219 0.000 2.526 161 A HA 0.080 4.483 4.320 0.138 0.000 0.306 161 A C -2.481 175.256 177.584 0.255 0.000 1.088 161 A CA -0.269 51.864 52.037 0.161 0.000 0.600 161 A CB 1.018 20.035 19.000 0.029 0.000 1.423 161 A HN -0.420 7.901 8.150 0.285 0.000 0.582 162 T N -1.344 113.280 114.554 0.117 0.000 3.288 162 T HA 0.100 4.686 4.350 0.394 0.000 0.293 162 T C -1.179 173.554 174.700 0.055 0.000 1.008 162 T CA -0.503 61.714 62.100 0.194 0.000 0.929 162 T CB 0.460 69.394 68.868 0.110 0.000 1.152 162 T HN 0.058 8.304 8.240 0.010 0.000 0.517 163 G N 0.218 108.712 108.800 -0.511 0.000 2.046 163 G HA2 -0.114 3.395 3.960 -0.751 0.000 0.180 163 G HA3 -0.114 3.694 3.960 -0.253 0.000 0.180 163 G C -3.155 171.282 174.900 -0.770 0.000 1.990 163 G CA -0.071 44.631 45.100 -0.664 0.000 0.997 163 G HN -0.753 7.004 8.290 -0.788 0.060 0.592 164 M N 6.700 125.610 119.600 -1.149 0.000 2.227 164 M HA 0.536 4.870 4.480 -0.417 -0.104 0.335 164 M C -1.398 174.709 176.300 -0.322 0.000 1.053 164 M CA -0.947 53.988 55.300 -0.609 0.000 0.973 164 M CB 3.199 35.419 32.600 -0.633 0.000 1.623 164 M HN 0.059 7.162 8.290 -1.978 0.000 0.434 165 T N 4.564 118.990 114.554 -0.214 0.000 2.874 165 T HA 0.364 4.661 4.350 -0.089 0.000 0.321 165 T C -1.070 173.570 174.700 -0.101 0.000 1.075 165 T CA -1.367 60.661 62.100 -0.119 0.000 0.966 165 T CB 0.552 69.367 68.868 -0.089 0.000 1.001 165 T HN 0.560 8.561 8.240 -0.210 0.112 0.476 166 V N 7.817 127.682 119.914 -0.081 0.000 2.439 166 V HA 0.068 4.239 4.120 -0.060 -0.087 0.282 166 V C -0.526 175.558 176.094 -0.017 0.000 1.039 166 V CA -0.544 61.724 62.300 -0.053 0.000 0.913 166 V CB 1.291 33.087 31.823 -0.045 0.000 0.983 166 V HN 0.346 8.497 8.190 -0.066 0.000 0.460 167 T N 9.069 123.620 114.554 -0.004 0.000 3.064 167 T HA 0.488 4.840 4.350 0.003 0.000 0.367 167 T C -1.461 173.247 174.700 0.014 0.000 1.202 167 T CA -2.657 59.445 62.100 0.004 0.000 1.133 167 T CB -0.255 68.613 68.868 0.001 0.000 1.074 167 T HN 0.800 8.931 8.240 -0.002 0.108 0.519 168 P HA 0.157 4.593 4.420 0.027 0.000 0.296 168 P C 0.246 177.556 177.300 0.017 0.000 1.295 168 P CA -1.015 62.098 63.100 0.021 0.000 0.754 168 P CB 0.716 32.429 31.700 0.022 0.000 1.311 169 A N -1.510 121.320 122.820 0.017 0.000 1.911 169 A HA -0.116 4.212 4.320 0.013 0.000 0.212 169 A C -0.950 176.640 177.584 0.011 0.000 1.189 169 A CA 0.662 52.707 52.037 0.014 0.000 0.639 169 A CB 0.375 19.383 19.000 0.014 0.000 0.839 169 A HN 0.081 8.243 8.150 0.019 0.000 0.449 170 S N -1.628 114.079 115.700 0.012 0.000 3.341 170 S HA -0.379 4.297 4.470 0.011 -0.199 0.414 170 S C -1.002 173.603 174.600 0.009 0.000 0.869 170 S CA 0.838 59.044 58.200 0.011 0.000 1.349 170 S CB -1.081 62.124 63.200 0.010 0.000 0.938 170 S HN -0.337 7.982 8.310 0.014 0.000 0.615 171 T N 1.902 116.461 114.554 0.009 0.000 2.660 171 T HA 0.166 4.520 4.350 0.007 0.000 0.299 171 T C -1.885 172.820 174.700 0.007 0.000 1.763 171 T CA -0.583 61.521 62.100 0.007 0.000 0.959 171 T CB 1.351 70.223 68.868 0.007 0.000 1.935 171 T HN -0.658 7.588 8.240 0.009 0.000 0.470 172 S N 0.257 115.961 115.700 0.006 0.000 2.687 172 S HA 0.274 4.882 4.470 0.006 -0.135 0.283 172 S C -1.731 172.873 174.600 0.006 0.000 1.170 172 S CA -0.677 57.527 58.200 0.006 0.000 1.008 172 S CB 1.787 64.990 63.200 0.005 0.000 1.026 172 S HN 0.045 8.358 8.310 0.006 0.000 0.541 173 V N -0.352 119.565 119.914 0.005 0.000 3.087 173 V HA 0.294 4.417 4.120 0.005 0.000 0.306 173 V C -1.690 174.407 176.094 0.005 0.000 1.187 173 V CA -2.369 59.934 62.300 0.005 0.000 0.999 173 V CB 4.460 36.286 31.823 0.006 0.000 1.049 173 V HN 0.575 8.681 8.190 0.005 0.087 0.431 174 V N 4.655 124.571 119.914 0.004 0.000 2.686 174 V HA 0.306 4.428 4.120 0.003 0.000 0.295 174 V C 0.279 176.375 176.094 0.004 0.000 1.057 174 V CA -1.082 61.220 62.300 0.004 0.000 1.012 174 V CB 0.975 32.800 31.823 0.003 0.000 1.006 174 V HN 0.325 8.517 8.190 0.004 0.000 0.477 175 K N 5.827 126.229 120.400 0.003 0.000 2.473 175 K HA -0.510 3.812 4.320 0.003 0.000 0.277 175 K C 1.030 177.631 176.600 0.003 0.000 1.052 175 K CA 1.913 58.202 56.287 0.003 0.000 1.114 175 K CB -0.358 32.144 32.500 0.003 0.000 0.869 175 K HN 0.060 8.312 8.250 0.003 0.000 0.481 176 G N 5.844 114.646 108.800 0.003 0.000 2.213 176 G HA2 -0.446 3.516 3.960 0.002 0.000 0.236 176 G HA3 -0.446 3.515 3.960 0.002 0.000 0.236 176 G C -0.525 174.377 174.900 0.003 0.000 0.991 176 G CA -0.214 44.888 45.100 0.003 0.000 0.629 176 G HN 0.318 8.609 8.290 0.003 0.000 0.517 177 Q N 0.369 120.171 119.800 0.004 0.000 2.162 177 Q HA 0.382 4.724 4.340 0.004 0.000 0.197 177 Q C -1.569 174.434 176.000 0.005 0.000 1.013 177 Q CA -0.654 55.151 55.803 0.004 0.000 1.040 177 Q CB 1.910 30.651 28.738 0.004 0.000 1.114 177 Q HN 0.180 8.264 8.270 0.004 0.188 0.547 178 S N -2.707 112.996 115.700 0.005 0.000 2.543 178 S HA 0.747 5.324 4.470 0.007 -0.103 0.274 178 S C -1.071 173.534 174.600 0.008 0.000 1.149 178 S CA -0.705 57.499 58.200 0.007 0.000 0.866 178 S CB 3.070 66.273 63.200 0.006 0.000 1.111 178 S HN 0.037 8.351 8.310 0.005 0.000 0.457 179 T N 1.100 115.660 114.554 0.009 0.000 2.876 179 T HA 0.450 4.806 4.350 0.010 0.000 0.277 179 T C -1.558 173.150 174.700 0.013 0.000 0.997 179 T CA -2.371 59.736 62.100 0.011 0.000 0.966 179 T CB 0.870 69.745 68.868 0.011 0.000 1.312 179 T HN 0.786 8.942 8.240 0.010 0.090 0.598 180 T N 0.410 114.973 114.554 0.015 0.000 2.971 180 T HA 0.350 4.867 4.350 0.020 -0.155 0.304 180 T C -1.391 173.323 174.700 0.023 0.000 1.038 180 T CA -1.013 61.099 62.100 0.019 0.000 1.007 180 T CB 2.330 71.209 68.868 0.018 0.000 1.055 180 T HN -0.127 8.121 8.240 0.014 0.000 0.451 181 L N 4.982 126.223 121.223 0.030 0.000 2.325 181 L HA 0.217 4.575 4.340 0.030 0.000 0.278 181 L C -0.370 176.528 176.870 0.046 0.000 1.023 181 L CA -0.815 54.047 54.840 0.036 0.000 0.811 181 L CB 1.893 43.977 42.059 0.042 0.000 1.249 181 L HN 1.000 9.122 8.230 0.031 0.127 0.431 182 T N 4.962 119.542 114.554 0.042 0.000 2.855 182 T HA 0.649 5.206 4.350 0.062 -0.170 0.281 182 T C -0.855 173.874 174.700 0.049 0.000 1.007 182 T CA -0.417 61.713 62.100 0.049 0.000 1.009 182 T CB 1.639 70.528 68.868 0.033 0.000 0.983 182 T HN 0.301 8.561 8.240 0.033 0.000 0.455 183 V N 4.051 124.009 119.914 0.073 0.000 2.735 183 V HA 0.129 4.237 4.120 -0.021 0.000 0.310 183 V C -1.851 174.268 176.094 0.041 0.000 1.061 183 V CA -1.530 60.789 62.300 0.032 0.000 0.913 183 V CB 3.018 34.895 31.823 0.091 0.000 1.005 183 V HN -0.112 8.137 8.190 0.099 0.000 0.428 184 A N 5.704 128.504 122.820 -0.033 0.000 2.454 184 A HA 0.539 4.953 4.320 0.156 0.000 0.302 184 A C -2.006 175.588 177.584 0.016 0.000 1.079 184 A CA -1.943 50.111 52.037 0.029 0.000 0.731 184 A CB 3.669 22.646 19.000 -0.038 0.000 1.299 184 A HN 0.281 8.265 8.150 -0.107 0.102 0.413 185 F N -1.725 118.104 119.950 -0.202 0.000 2.588 185 F HA 0.467 4.928 4.527 -0.334 -0.134 0.318 185 F C -1.309 174.395 175.800 -0.159 0.000 1.155 185 F CA -2.214 55.641 58.000 -0.242 0.000 0.967 185 F CB 3.274 42.141 39.000 -0.223 0.000 1.236 185 F HN 0.116 8.412 8.300 -0.005 0.000 0.455 186 Q N 1.563 121.203 119.800 -0.267 0.000 3.075 186 Q HA 0.442 4.547 4.340 -0.393 0.000 0.318 186 Q C -1.752 174.158 176.000 -0.151 0.000 0.907 186 Q CA -2.343 53.297 55.803 -0.272 0.000 0.882 186 Q CB -0.860 27.750 28.738 -0.214 0.000 1.386 186 Q HN 0.855 8.996 8.270 -0.216 0.000 0.408 187 P HA -0.146 4.336 4.420 -0.012 -0.069 0.217 187 P C -0.165 177.132 177.300 -0.006 0.000 1.151 187 P CA 0.692 63.789 63.100 -0.005 0.000 0.828 187 P CB 0.287 32.036 31.700 0.082 0.000 0.788 188 E N -3.939 116.244 120.200 -0.028 0.000 2.358 188 E HA -0.276 4.051 4.350 -0.038 0.000 0.246 188 E C -0.611 175.992 176.600 0.006 0.000 1.127 188 E CA -0.112 56.274 56.400 -0.023 0.000 0.726 188 E CB -0.678 29.006 29.700 -0.027 0.000 1.272 188 E HN 0.222 8.551 8.360 -0.053 0.000 0.390 189 G N -4.052 104.763 108.800 0.025 0.000 3.827 189 G HA2 -0.194 3.783 3.960 0.027 0.000 0.218 189 G HA3 -0.194 3.787 3.960 0.033 0.000 0.218 189 G C -1.004 173.928 174.900 0.053 0.000 0.892 189 G CA 0.137 45.258 45.100 0.034 0.000 0.857 189 G HN -0.153 8.155 8.290 0.031 0.000 0.508 190 V N 1.903 121.862 119.914 0.076 0.000 2.403 190 V HA 0.057 4.222 4.120 0.075 0.000 0.239 190 V C -0.206 175.960 176.094 0.121 0.000 1.041 190 V CA 1.718 64.075 62.300 0.095 0.000 1.051 190 V CB -0.025 31.866 31.823 0.113 0.000 0.704 190 V HN -0.265 7.970 8.190 0.076 0.000 0.472 191 T N -1.711 112.959 114.554 0.193 0.000 3.177 191 T HA -0.407 4.258 4.350 0.526 0.000 0.439 191 T C -1.268 173.551 174.700 0.198 0.000 0.771 191 T CA 1.468 63.735 62.100 0.279 0.000 2.254 191 T CB -1.223 67.744 68.868 0.164 0.000 1.667 191 T HN -0.306 8.057 8.240 0.205 0.000 0.619 192 D N 1.045 121.531 120.400 0.144 0.000 2.614 192 D HA -0.064 4.580 4.640 0.006 0.000 0.203 192 D C -1.312 174.929 176.300 -0.099 0.000 1.312 192 D CA -0.166 53.842 54.000 0.013 0.000 0.889 192 D CB 1.769 42.588 40.800 0.031 0.000 1.615 192 D HN -0.377 8.111 8.370 0.197 0.000 0.567 193 K N 5.211 125.497 120.400 -0.190 0.000 2.165 193 K HA -0.142 4.048 4.320 -0.216 0.000 0.270 193 K C -0.355 176.155 176.600 -0.150 0.000 1.091 193 K CA 1.040 57.188 56.287 -0.231 0.000 1.019 193 K CB -0.102 32.212 32.500 -0.309 0.000 1.101 193 K HN 0.356 8.510 8.250 -0.159 0.000 0.397 194 S N 2.862 118.552 115.700 -0.017 0.000 2.523 194 S HA 0.055 4.495 4.470 -0.049 0.000 0.217 194 S C -0.707 173.917 174.600 0.040 0.000 0.996 194 S CA -0.634 57.568 58.200 0.003 0.000 0.921 194 S CB 0.655 63.887 63.200 0.053 0.000 0.829 194 S HN 0.021 8.377 8.310 0.077 0.000 0.495 195 F N -0.250 119.655 119.950 -0.076 0.000 2.364 195 F HA 0.657 5.266 4.527 -0.012 -0.089 0.316 195 F C -1.078 174.694 175.800 -0.047 0.000 1.133 195 F CA -1.881 56.094 58.000 -0.042 0.000 1.051 195 F CB 1.713 40.690 39.000 -0.039 0.000 1.342 195 F HN -0.757 7.664 8.300 0.282 0.049 0.507 196 R N -3.471 116.988 120.500 -0.068 0.000 2.741 196 R HA 0.276 4.343 4.340 -0.455 0.000 0.274 196 R C -2.698 173.628 176.300 0.043 0.000 1.029 196 R CA -1.376 54.615 56.100 -0.181 0.000 0.880 196 R CB 2.277 32.496 30.300 -0.134 0.000 1.264 196 R HN 0.587 9.014 8.270 0.262 0.000 0.465 197 A N -1.095 121.726 122.820 0.002 0.000 2.387 197 A HA 0.616 4.988 4.320 0.087 0.000 0.303 197 A C -1.335 176.260 177.584 0.020 0.000 1.145 197 A CA -1.532 50.534 52.037 0.049 0.000 0.801 197 A CB 3.044 22.079 19.000 0.058 0.000 1.342 197 A HN 0.106 8.217 8.150 -0.064 0.000 0.440 198 V N -1.632 118.299 119.914 0.027 0.000 3.155 198 V HA 0.144 4.269 4.120 0.008 0.000 0.272 198 V C -2.406 173.700 176.094 0.019 0.000 1.639 198 V CA -0.990 61.320 62.300 0.016 0.000 1.006 198 V CB 3.484 35.315 31.823 0.013 0.000 1.244 198 V HN 0.054 8.268 8.190 0.039 0.000 0.458 199 S N 2.825 118.533 115.700 0.013 0.000 2.592 199 S HA 0.013 4.493 4.470 0.016 0.000 0.271 199 S C -0.003 174.605 174.600 0.013 0.000 1.326 199 S CA 0.684 58.891 58.200 0.013 0.000 1.024 199 S CB 0.608 63.813 63.200 0.009 0.000 0.921 199 S HN 0.204 8.519 8.310 0.009 0.000 0.527 200 A N 5.532 128.360 122.820 0.013 0.000 2.081 200 A HA 0.073 4.401 4.320 0.013 0.000 0.214 200 A C 0.185 177.774 177.584 0.009 0.000 1.158 200 A CA 1.769 53.813 52.037 0.012 0.000 0.724 200 A CB 0.590 19.598 19.000 0.013 0.000 0.826 200 A HN 0.522 8.680 8.150 0.014 0.000 0.463 201 D N -3.523 116.882 120.400 0.008 0.000 2.871 201 D HA 0.082 4.726 4.640 0.006 0.000 0.291 201 D C 0.156 176.459 176.300 0.005 0.000 1.150 201 D CA -0.083 53.921 54.000 0.006 0.000 0.999 201 D CB 1.727 42.530 40.800 0.006 0.000 1.452 201 D HN -0.605 7.741 8.370 0.009 0.029 0.465 202 K N -3.016 117.387 120.400 0.005 0.000 3.209 202 K HA -0.368 4.185 4.320 0.005 -0.230 0.289 202 K C -0.558 176.044 176.600 0.003 0.000 1.191 202 K CA 1.404 57.693 56.287 0.004 0.000 0.851 202 K CB -1.410 31.092 32.500 0.003 0.000 1.242 202 K HN 0.032 8.286 8.250 0.006 0.000 0.480 203 T N -7.415 107.141 114.554 0.004 0.000 3.044 203 T HA 0.037 4.388 4.350 0.002 0.000 0.260 203 T C 0.179 174.881 174.700 0.003 0.000 1.019 203 T CA 0.639 62.741 62.100 0.003 0.000 0.921 203 T CB 0.475 69.344 68.868 0.003 0.000 1.053 203 T HN -0.103 8.102 8.240 0.004 0.038 0.533 204 K N -0.647 119.755 120.400 0.004 0.000 2.637 204 K HA 0.210 4.532 4.320 0.003 0.000 0.184 204 K C -2.157 174.446 176.600 0.004 0.000 1.200 204 K CA 0.164 56.453 56.287 0.004 0.000 1.122 204 K CB 2.376 34.879 32.500 0.004 0.000 0.926 204 K HN -0.144 8.058 8.250 0.004 0.051 0.535 205 A N -2.267 120.556 122.820 0.004 0.000 2.586 205 A HA 0.386 4.906 4.320 0.005 -0.197 0.296 205 A C -2.526 175.061 177.584 0.005 0.000 1.040 205 A CA -0.088 51.952 52.037 0.005 0.000 0.701 205 A CB 2.633 21.637 19.000 0.006 0.000 1.277 205 A HN -0.584 7.569 8.150 0.004 0.000 0.413 206 T N -2.425 112.131 114.554 0.004 0.000 2.945 206 T HA 0.441 4.793 4.350 0.003 0.000 0.286 206 T C -1.162 173.541 174.700 0.005 0.000 1.025 206 T CA -2.168 59.934 62.100 0.004 0.000 1.039 206 T CB 1.798 70.667 68.868 0.002 0.000 1.068 206 T HN 0.307 8.550 8.240 0.005 0.000 0.497 207 V N -2.310 117.606 119.914 0.004 0.000 2.888 207 V HA 0.966 5.323 4.120 0.008 -0.232 0.309 207 V C -1.471 174.624 176.094 0.001 0.000 1.114 207 V CA -2.727 59.576 62.300 0.006 0.000 0.940 207 V CB 3.587 35.415 31.823 0.009 0.000 1.021 207 V HN 0.011 8.202 8.190 0.002 0.000 0.426 208 S N 4.679 120.380 115.700 0.001 0.000 2.737 208 S HA 0.296 4.759 4.470 -0.011 0.000 0.269 208 S C -1.883 172.713 174.600 -0.007 0.000 1.150 208 S CA -0.524 57.672 58.200 -0.006 0.000 1.077 208 S CB 2.550 65.746 63.200 -0.006 0.000 1.075 208 S HN 0.055 8.368 8.310 0.005 0.000 0.476 209 V N 5.494 125.397 119.914 -0.018 0.000 2.607 209 V HA 0.136 4.398 4.120 -0.002 -0.142 0.289 209 V C -0.827 175.242 176.094 -0.042 0.000 1.053 209 V CA -0.875 61.411 62.300 -0.024 0.000 0.996 209 V CB 0.554 32.349 31.823 -0.047 0.000 0.995 209 V HN 0.222 8.397 8.190 -0.025 0.000 0.476 210 S N 6.451 122.133 115.700 -0.031 0.000 2.582 210 S HA 0.099 4.533 4.470 -0.061 0.000 0.296 210 S C -0.401 174.191 174.600 -0.013 0.000 1.118 210 S CA 0.585 58.764 58.200 -0.035 0.000 0.947 210 S CB 2.044 65.231 63.200 -0.023 0.000 1.131 210 S HN 0.372 8.566 8.310 -0.010 0.110 0.453 211 G N 6.154 114.941 108.800 -0.022 0.000 2.338 211 G HA2 -0.278 3.685 3.960 0.005 0.000 0.296 211 G HA3 -0.278 3.692 3.960 0.017 0.000 0.296 211 G C -0.048 174.885 174.900 0.054 0.000 1.040 211 G CA 1.063 46.170 45.100 0.011 0.000 1.004 211 G HN 0.685 8.944 8.290 -0.052 0.000 0.509 212 M N -8.107 111.538 119.600 0.075 0.000 2.856 212 M HA -0.537 4.111 4.480 0.280 0.000 0.189 212 M C -1.635 174.737 176.300 0.120 0.000 0.612 212 M CA 1.494 56.897 55.300 0.172 0.000 0.673 212 M CB -2.100 30.621 32.600 0.201 0.000 2.440 212 M HN 0.029 8.330 8.290 0.018 0.000 0.437 213 T N 1.165 115.761 114.554 0.070 0.000 2.864 213 T HA 0.731 5.357 4.350 0.061 -0.239 0.299 213 T C -0.713 174.010 174.700 0.038 0.000 1.011 213 T CA 0.206 62.337 62.100 0.052 0.000 0.975 213 T CB 1.953 70.843 68.868 0.036 0.000 0.962 213 T HN -0.515 7.555 8.240 0.048 0.198 0.448 214 I N 9.057 129.654 120.570 0.044 0.000 2.354 214 I HA 0.398 4.731 4.170 0.020 -0.152 0.286 214 I C -0.403 175.729 176.117 0.025 0.000 1.007 214 I CA -1.064 60.255 61.300 0.032 0.000 1.167 214 I CB 1.248 39.274 38.000 0.044 0.000 1.320 214 I HN 0.697 8.939 8.210 0.054 0.000 0.458 215 T N 10.909 125.473 114.554 0.016 0.000 2.817 215 T HA 0.312 4.858 4.350 0.015 -0.187 0.293 215 T C -0.810 173.897 174.700 0.012 0.000 0.964 215 T CA 0.858 62.966 62.100 0.013 0.000 1.085 215 T CB 0.911 69.784 68.868 0.009 0.000 0.921 215 T HN 0.576 8.823 8.240 0.012 0.000 0.502 216 V N 7.512 127.434 119.914 0.012 0.000 2.409 216 V HA 0.547 4.903 4.120 0.010 -0.229 0.291 216 V C -1.595 174.504 176.094 0.009 0.000 1.020 216 V CA -1.831 60.475 62.300 0.011 0.000 0.848 216 V CB 2.251 34.082 31.823 0.013 0.000 0.990 216 V HN 0.368 8.451 8.190 0.013 0.114 0.430 217 N N 6.944 125.648 118.700 0.007 0.000 2.399 217 N HA 0.356 5.238 4.740 0.006 -0.138 0.295 217 N C -0.525 174.988 175.510 0.005 0.000 1.048 217 N CA -0.560 52.494 53.050 0.006 0.000 0.886 217 N CB 3.141 41.631 38.487 0.004 0.000 1.185 217 N HN 0.496 8.772 8.380 0.007 0.108 0.487 218 G N 2.463 111.267 108.800 0.005 0.000 3.161 218 G HA2 0.241 4.204 3.960 0.005 0.000 0.293 218 G HA3 0.241 4.204 3.960 0.005 0.000 0.293 218 G C 0.148 175.051 174.900 0.004 0.000 0.893 218 G CA -0.736 44.367 45.100 0.005 0.000 1.756 218 G HN 0.166 8.459 8.290 0.005 0.000 0.549 219 V N 4.615 124.532 119.914 0.004 0.000 2.231 219 V HA -0.413 3.709 4.120 0.003 0.000 0.248 219 V C -0.142 175.953 176.094 0.003 0.000 1.054 219 V CA 2.963 65.265 62.300 0.003 0.000 1.015 219 V CB -0.007 31.817 31.823 0.003 0.000 0.638 219 V HN -0.555 7.637 8.190 0.004 0.000 0.444 220 A N -3.599 119.223 122.820 0.003 0.000 2.430 220 A HA 0.174 4.495 4.320 0.003 0.000 0.300 220 A C -2.083 175.503 177.584 0.003 0.000 1.124 220 A CA -1.960 50.078 52.037 0.003 0.000 0.766 220 A CB 2.621 21.623 19.000 0.003 0.000 1.328 220 A HN -0.768 7.275 8.150 0.003 0.110 0.424 221 A N -0.230 122.591 122.820 0.003 0.000 2.498 221 A HA -0.228 4.137 4.320 0.004 -0.043 0.239 221 A C -0.366 177.220 177.584 0.004 0.000 1.068 221 A CA 0.558 52.597 52.037 0.003 0.000 0.766 221 A CB -0.104 18.898 19.000 0.003 0.000 1.003 221 A HN 0.190 8.342 8.150 0.003 0.000 0.497 222 G N 0.863 109.666 108.800 0.004 0.000 2.351 222 G HA2 -0.112 3.850 3.960 0.004 0.000 0.353 222 G HA3 -0.112 3.850 3.960 0.004 0.000 0.353 222 G C -3.128 171.775 174.900 0.005 0.000 1.358 222 G CA -0.726 44.377 45.100 0.004 0.000 0.995 222 G HN -0.154 8.021 8.290 0.004 0.117 0.611 223 K N 0.517 120.921 120.400 0.005 0.000 2.234 223 K HA 0.216 4.701 4.320 0.007 -0.161 0.277 223 K C -0.998 175.606 176.600 0.007 0.000 1.038 223 K CA -0.550 55.741 56.287 0.006 0.000 0.888 223 K CB 1.539 34.043 32.500 0.006 0.000 1.091 223 K HN 0.075 8.328 8.250 0.005 0.000 0.467 224 V N 4.986 124.905 119.914 0.008 0.000 2.487 224 V HA 0.371 4.496 4.120 0.008 0.000 0.298 224 V C -2.342 173.758 176.094 0.011 0.000 1.028 224 V CA -2.259 60.047 62.300 0.009 0.000 0.860 224 V CB 3.019 34.847 31.823 0.008 0.000 0.991 224 V HN 0.345 8.540 8.190 0.008 0.000 0.427 225 N N 8.273 126.980 118.700 0.012 0.000 2.508 225 N HA 0.458 5.388 4.740 0.015 -0.182 0.285 225 N C -1.332 174.188 175.510 0.017 0.000 1.144 225 N CA 0.456 53.514 53.050 0.014 0.000 0.978 225 N CB 2.043 40.539 38.487 0.014 0.000 1.180 225 N HN 0.454 8.841 8.380 0.011 0.000 0.484 226 I N 0.955 121.538 120.570 0.021 0.000 2.583 226 I HA 0.439 4.721 4.170 0.024 -0.099 0.276 226 I C -2.203 173.934 176.117 0.033 0.000 1.089 226 I CA -3.062 58.253 61.300 0.026 0.000 1.103 226 I CB 1.871 39.887 38.000 0.027 0.000 1.209 226 I HN 0.141 8.259 8.210 0.021 0.105 0.484 227 P HA 0.479 5.106 4.420 0.039 -0.184 0.282 227 P C -1.530 175.805 177.300 0.058 0.000 1.286 227 P CA -0.861 62.264 63.100 0.041 0.000 0.777 227 P CB 1.159 32.880 31.700 0.035 0.000 1.184 228 V N -3.275 116.681 119.914 0.071 0.000 2.817 228 V HA 0.227 4.514 4.120 0.114 -0.099 0.303 228 V C -0.730 175.433 176.094 0.114 0.000 1.151 228 V CA -0.490 61.874 62.300 0.107 0.000 0.929 228 V CB 3.757 35.652 31.823 0.120 0.000 1.030 228 V HN -0.360 7.867 8.190 0.062 0.000 0.427 229 V N 6.633 126.629 119.914 0.136 0.000 2.555 229 V HA 0.356 4.543 4.120 0.112 0.000 0.302 229 V C -1.785 174.424 176.094 0.193 0.000 1.038 229 V CA -1.101 61.276 62.300 0.128 0.000 0.887 229 V CB 3.294 35.167 31.823 0.082 0.000 0.991 229 V HN 0.197 8.475 8.190 0.147 0.000 0.434 230 S N 4.741 120.555 115.700 0.189 0.000 2.596 230 S HA 0.182 4.837 4.470 0.309 0.000 0.318 230 S C 0.275 174.981 174.600 0.176 0.000 1.097 230 S CA -1.952 56.391 58.200 0.239 0.000 1.080 230 S CB 0.645 64.007 63.200 0.269 0.000 0.991 230 S HN -0.064 8.339 8.310 0.154 0.000 0.471 231 G N 9.662 118.550 108.800 0.146 0.000 2.574 231 G HA2 -0.479 3.529 3.960 0.079 0.000 0.301 231 G HA3 -0.479 3.546 3.960 0.108 0.000 0.301 231 G C -0.874 174.066 174.900 0.067 0.000 1.166 231 G CA 1.925 47.084 45.100 0.098 0.000 0.971 231 G HN 0.117 8.405 8.290 0.158 0.097 0.542 232 N N 4.163 122.896 118.700 0.055 0.000 2.234 232 N HA 0.131 4.889 4.740 0.031 0.000 0.227 232 N C 0.200 175.726 175.510 0.026 0.000 1.151 232 N CA -0.921 52.150 53.050 0.034 0.000 0.865 232 N CB 0.723 39.224 38.487 0.023 0.000 1.066 232 N HN 0.209 8.626 8.380 0.062 0.000 0.515 233 G N -0.639 108.184 108.800 0.038 0.000 2.205 233 G HA2 -0.307 3.673 3.960 0.034 0.000 0.180 233 G HA3 -0.307 3.656 3.960 0.006 0.000 0.180 233 G C -0.045 174.849 174.900 -0.011 0.000 1.004 233 G CA 0.031 45.143 45.100 0.020 0.000 0.670 233 G HN -0.264 7.987 8.290 0.062 0.077 0.496 234 E N 0.799 120.997 120.200 -0.003 0.000 2.007 234 E HA -0.293 3.956 4.350 -0.169 0.000 0.203 234 E C 0.365 176.810 176.600 -0.259 0.000 1.020 234 E CA 2.282 58.614 56.400 -0.113 0.000 0.845 234 E CB 0.317 30.024 29.700 0.012 0.000 0.779 234 E HN -0.297 8.086 8.360 0.039 0.000 0.466 235 F N -1.984 117.974 119.950 0.014 0.000 2.483 235 F HA 0.068 4.593 4.527 -0.002 0.000 0.329 235 F C -1.868 173.936 175.800 0.006 0.000 1.064 235 F CA -0.358 57.642 58.000 -0.000 0.000 0.986 235 F CB 2.417 41.405 39.000 -0.021 0.000 1.218 235 F HN -0.782 7.688 8.300 0.282 0.000 0.484 236 A N -1.346 121.594 122.820 0.200 0.000 2.586 236 A HA 0.452 4.978 4.320 0.122 -0.133 0.290 236 A C -2.490 175.149 177.584 0.091 0.000 1.086 236 A CA -0.600 51.507 52.037 0.117 0.000 0.665 236 A CB 3.575 22.618 19.000 0.072 0.000 1.279 236 A HN 0.139 8.435 8.150 0.244 0.000 0.423 237 A N -0.607 122.253 122.820 0.067 0.000 2.594 237 A HA 0.456 4.804 4.320 0.047 0.000 0.291 237 A C -2.853 174.756 177.584 0.042 0.000 1.105 237 A CA -0.609 51.457 52.037 0.048 0.000 0.694 237 A CB 3.010 22.030 19.000 0.034 0.000 1.291 237 A HN 0.014 8.207 8.150 0.071 0.000 0.410 238 V N -0.577 119.357 119.914 0.033 0.000 2.760 238 V HA 0.139 4.278 4.120 0.031 0.000 0.309 238 V C -1.620 174.488 176.094 0.025 0.000 1.077 238 V CA -0.873 61.444 62.300 0.028 0.000 0.910 238 V CB 3.369 35.206 31.823 0.023 0.000 1.008 238 V HN 0.247 8.455 8.190 0.030 0.000 0.424 239 A N 5.445 128.279 122.820 0.024 0.000 2.532 239 A HA 0.440 4.771 4.320 0.019 0.000 0.290 239 A C -2.840 174.755 177.584 0.018 0.000 1.143 239 A CA -1.522 50.528 52.037 0.021 0.000 0.728 239 A CB 3.013 22.027 19.000 0.024 0.000 1.317 239 A HN -0.157 8.009 8.150 0.025 0.000 0.414 240 E N -1.056 119.154 120.200 0.015 0.000 2.290 240 E HA 0.504 5.030 4.350 0.013 -0.168 0.274 240 E C -1.936 174.671 176.600 0.012 0.000 0.889 240 E CA -0.966 55.442 56.400 0.013 0.000 0.760 240 E CB 3.317 33.024 29.700 0.011 0.000 1.206 240 E HN 0.126 8.495 8.360 0.015 0.000 0.419 241 I N 3.874 124.451 120.570 0.011 0.000 2.439 241 I HA 0.714 5.069 4.170 0.010 -0.179 0.285 241 I C -0.235 175.887 176.117 0.008 0.000 1.021 241 I CA -2.578 58.728 61.300 0.010 0.000 1.091 241 I CB 1.165 39.171 38.000 0.011 0.000 1.242 241 I HN 0.738 8.955 8.210 0.011 0.000 0.439 242 T N 9.729 124.288 114.554 0.007 0.000 2.897 242 T HA 0.183 4.659 4.350 0.006 -0.122 0.294 242 T C -0.633 174.071 174.700 0.006 0.000 1.004 242 T CA -0.413 61.691 62.100 0.006 0.000 1.106 242 T CB 0.406 69.277 68.868 0.006 0.000 0.949 242 T HN 0.509 8.753 8.240 0.008 0.000 0.520 243 V N 6.032 125.949 119.914 0.005 0.000 2.409 243 V HA 0.360 4.643 4.120 0.005 -0.160 0.291 243 V C 0.102 176.198 176.094 0.004 0.000 1.020 243 V CA -1.426 60.877 62.300 0.005 0.000 0.848 243 V CB 2.147 33.973 31.823 0.005 0.000 0.990 243 V HN 0.591 8.678 8.190 0.005 0.106 0.430 244 T N 4.258 118.814 114.554 0.004 0.000 2.832 244 T HA 0.206 4.558 4.350 0.003 0.000 0.296 244 T C 0.290 174.991 174.700 0.003 0.000 0.968 244 T CA -1.121 60.981 62.100 0.003 0.000 1.107 244 T CB 1.657 70.527 68.868 0.003 0.000 0.916 244 T HN 0.712 8.955 8.240 0.004 0.000 0.517 245 A N 4.591 127.413 122.820 0.003 0.000 2.076 245 A HA -0.236 4.085 4.320 0.003 0.000 0.220 245 A C 0.051 177.637 177.584 0.002 0.000 1.160 245 A CA 2.115 54.153 52.037 0.002 0.000 0.653 245 A CB -0.498 18.504 19.000 0.002 0.000 0.801 245 A HN 0.659 8.810 8.150 0.003 0.000 0.455 246 S N 0.000 115.701 115.700 0.002 0.000 2.498 246 S HA 0.000 4.471 4.470 0.002 0.000 0.327 246 S CA 0.000 58.201 58.200 0.002 0.000 1.107 246 S CB 0.000 63.201 63.200 0.002 0.000 0.593 246 S HN 0.000 8.266 8.310 0.002 0.046 0.517