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 2jqr_1_A DATA FIRST_RESID -4 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKCGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKATE 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 -4 T HA 0.000 4.397 4.350 0.079 0.000 0.228 -4 T C 0.000 174.751 174.700 0.086 0.000 1.109 -4 T CA 0.000 62.159 62.100 0.099 0.000 1.349 -4 T CB 0.000 68.972 68.868 0.174 0.000 0.612 -3 E N 1.219 121.493 120.200 0.125 0.000 3.083 -3 E HA 0.215 4.600 4.350 0.060 0.000 0.168 -3 E C -2.145 174.545 176.600 0.150 0.000 0.934 -3 E CA -0.089 56.371 56.400 0.099 0.000 1.361 -3 E CB 2.500 32.255 29.700 0.091 0.000 1.032 -3 E HN 0.321 8.795 8.360 0.190 0.000 0.447 -2 F N -0.704 119.254 119.950 0.015 0.000 2.574 -2 F HA 0.331 4.869 4.527 0.018 0.000 0.313 -2 F C -2.303 173.498 175.800 0.001 0.000 1.130 -2 F CA -0.924 57.084 58.000 0.013 0.000 0.936 -2 F CB 2.936 41.944 39.000 0.014 0.000 1.219 -2 F HN -0.679 7.640 8.300 0.167 0.081 0.445 -1 K N 7.695 127.362 120.400 -1.220 0.000 2.477 -1 K HA 0.238 4.123 4.320 -0.724 0.000 0.255 -1 K C -1.852 174.108 176.600 -1.067 0.000 0.952 -1 K CA -2.101 53.647 56.287 -0.899 0.000 0.826 -1 K CB 4.098 36.362 32.500 -0.393 0.000 1.331 -1 K HN -0.200 7.406 8.250 -1.074 0.000 0.437 0 A N 1.649 124.121 122.820 -0.580 0.000 2.466 0 A HA -0.060 4.136 4.320 -0.207 0.000 0.238 0 A C -0.271 177.211 177.584 -0.170 0.000 1.074 0 A CA 0.293 52.171 52.037 -0.265 0.000 0.774 0 A CB 0.532 19.480 19.000 -0.088 0.000 1.015 0 A HN 0.274 8.177 8.150 -0.412 0.000 0.498 1 G N 0.029 108.797 108.800 -0.054 0.000 3.247 1 G HA2 0.261 4.196 3.960 -0.042 0.000 0.199 1 G HA3 0.261 4.389 3.960 0.004 -0.165 0.199 1 G C -1.971 172.940 174.900 0.017 0.000 1.172 1 G CA -0.511 44.578 45.100 -0.018 0.000 0.844 1 G HN -0.246 8.049 8.290 0.009 0.000 0.619 2 S N 1.742 117.463 115.700 0.035 0.000 2.422 2 S HA 0.252 4.742 4.470 0.033 0.000 0.298 2 S C 0.485 175.131 174.600 0.077 0.000 1.118 2 S CA -1.937 56.288 58.200 0.042 0.000 1.083 2 S CB 0.744 63.962 63.200 0.029 0.000 0.971 2 S HN 0.156 8.915 8.310 0.036 -0.427 0.478 3 A N 9.763 132.636 122.820 0.089 0.000 1.969 3 A HA -0.116 4.328 4.320 0.207 0.000 0.218 3 A C 1.766 179.433 177.584 0.139 0.000 1.169 3 A CA 2.942 55.072 52.037 0.155 0.000 0.635 3 A CB -0.026 19.058 19.000 0.141 0.000 0.810 3 A HN 0.858 9.047 8.150 0.066 0.000 0.445 4 K N -1.698 118.746 120.400 0.074 0.000 2.025 4 K HA -0.315 4.028 4.320 0.038 0.000 0.207 4 K C 2.272 178.868 176.600 -0.007 0.000 1.049 4 K CA 2.997 59.302 56.287 0.031 0.000 0.933 4 K CB -0.215 32.297 32.500 0.020 0.000 0.714 4 K HN -0.304 7.970 8.250 0.062 0.012 0.438 5 K N 0.203 120.611 120.400 0.013 0.000 2.103 5 K HA -0.296 4.020 4.320 -0.007 0.000 0.207 5 K C 2.412 179.006 176.600 -0.009 0.000 1.048 5 K CA 3.168 59.457 56.287 0.003 0.000 0.930 5 K CB -0.302 32.210 32.500 0.021 0.000 0.716 5 K HN -0.355 7.911 8.250 0.028 0.000 0.444 6 G N -2.829 105.984 108.800 0.022 0.000 2.422 6 G HA2 -0.250 3.755 3.960 0.075 0.000 0.218 6 G HA3 -0.250 3.983 3.960 0.180 -0.165 0.218 6 G C 0.726 175.504 174.900 -0.205 0.000 1.146 6 G CA 1.828 46.960 45.100 0.054 0.000 0.769 6 G HN 0.103 8.343 8.290 0.054 0.083 0.547 7 A N 1.634 124.167 122.820 -0.479 0.000 1.902 7 A HA -0.300 2.675 4.320 -2.240 0.000 0.217 7 A C 1.731 179.068 177.584 -0.412 0.000 1.181 7 A CA 3.126 54.561 52.037 -1.003 0.000 0.623 7 A CB -0.518 18.111 19.000 -0.618 0.000 0.818 7 A HN -0.073 7.840 8.150 -0.219 0.105 0.443 8 T N -1.966 112.470 114.554 -0.196 0.000 2.985 8 T HA -0.236 4.065 4.350 -0.081 0.000 0.266 8 T C 1.775 176.443 174.700 -0.053 0.000 1.076 8 T CA 2.726 64.772 62.100 -0.090 0.000 1.135 8 T CB -0.132 68.705 68.868 -0.052 0.000 0.890 8 T HN -0.600 7.540 8.240 -0.166 0.000 0.480 9 L N 3.291 124.487 121.223 -0.045 0.000 2.027 9 L HA -0.178 4.160 4.340 -0.003 0.000 0.206 9 L C 1.339 178.205 176.870 -0.008 0.000 1.074 9 L CA 3.735 58.573 54.840 -0.004 0.000 0.745 9 L CB -0.499 41.581 42.059 0.035 0.000 0.898 9 L HN -0.342 7.738 8.230 -0.068 0.110 0.433 10 F N -0.571 119.285 119.950 -0.158 0.000 2.065 10 F HA -0.467 4.008 4.527 -0.086 0.000 0.298 10 F C 1.876 177.618 175.800 -0.097 0.000 1.112 10 F CA 3.685 61.608 58.000 -0.129 0.000 1.212 10 F CB -0.117 38.795 39.000 -0.146 0.000 0.975 10 F HN 0.040 8.349 8.300 0.015 0.000 0.476 11 K N -3.720 116.713 120.400 0.056 0.000 2.009 11 K HA -0.396 3.947 4.320 0.039 0.000 0.210 11 K C 1.712 178.268 176.600 -0.074 0.000 1.049 11 K CA 3.442 59.734 56.287 0.008 0.000 0.929 11 K CB -0.093 32.419 32.500 0.020 0.000 0.714 11 K HN -0.384 7.900 8.250 0.055 0.000 0.440 12 T N -5.388 109.128 114.554 -0.064 0.000 2.985 12 T HA -0.127 4.195 4.350 -0.047 0.000 0.266 12 T C 1.710 176.366 174.700 -0.073 0.000 1.076 12 T CA 2.173 64.241 62.100 -0.054 0.000 1.135 12 T CB 0.337 69.191 68.868 -0.023 0.000 0.890 12 T HN -0.345 7.866 8.240 -0.048 0.000 0.480 13 R N -3.086 117.335 120.500 -0.131 0.000 2.369 13 R HA 0.258 4.579 4.340 -0.033 0.000 0.210 13 R C 0.082 176.181 176.300 -0.335 0.000 0.881 13 R CA 0.399 56.419 56.100 -0.133 0.000 1.031 13 R CB 1.788 32.061 30.300 -0.045 0.000 1.184 13 R HN 0.105 8.276 8.270 -0.166 0.000 0.581 14 C N -2.353 116.613 119.300 -0.558 0.000 3.123 14 C HA 0.312 4.473 4.460 -0.498 0.000 0.399 14 C C 1.470 176.039 174.990 -0.701 0.000 1.320 14 C CA 0.824 59.386 59.018 -0.759 0.000 1.949 14 C CB 1.621 28.653 27.740 -1.181 0.000 2.692 14 C HN 0.428 8.199 8.230 -0.580 0.111 0.623 15 L N 2.704 123.504 121.223 -0.706 0.000 2.187 15 L HA -0.262 4.181 4.340 -0.176 -0.208 0.213 15 L C 1.014 177.809 176.870 -0.124 0.000 1.100 15 L CA 2.883 57.551 54.840 -0.287 0.000 0.765 15 L CB -0.134 41.874 42.059 -0.085 0.000 0.904 15 L HN -0.017 7.780 8.230 -0.722 0.000 0.437 16 Q N -1.926 117.785 119.800 -0.148 0.000 2.181 16 Q HA -0.281 4.025 4.340 -0.056 0.000 0.205 16 Q C 0.991 176.935 176.000 -0.094 0.000 0.980 16 Q CA 3.030 58.781 55.803 -0.087 0.000 0.862 16 Q CB -0.079 28.615 28.738 -0.074 0.000 0.905 16 Q HN 0.430 8.539 8.270 -0.201 0.039 0.429 17 C N -4.711 114.502 119.300 -0.146 0.000 3.364 17 C HA 0.170 4.531 4.460 -0.165 0.000 0.340 17 C C -1.182 173.618 174.990 -0.317 0.000 1.336 17 C CA -0.751 58.128 59.018 -0.233 0.000 1.778 17 C CB 1.521 29.065 27.740 -0.326 0.000 2.398 17 C HN -0.453 7.531 8.230 -0.167 0.146 0.667 18 H N -1.716 117.326 119.070 -0.046 0.000 2.895 18 H HA 0.439 5.024 4.556 0.047 0.000 0.373 18 H C -1.632 173.822 175.328 0.210 0.000 1.174 18 H CA -0.875 55.209 56.048 0.060 0.000 1.144 18 H CB 4.084 33.899 29.762 0.088 0.000 1.793 18 H HN -0.358 7.906 8.280 -0.026 0.000 0.551 19 T N -4.220 110.540 114.554 0.343 0.000 2.940 19 T HA 0.356 4.909 4.350 0.337 0.000 0.288 19 T C -0.263 174.559 174.700 0.203 0.000 1.033 19 T CA -2.014 60.246 62.100 0.268 0.000 1.033 19 T CB 2.591 71.544 68.868 0.142 0.000 1.079 19 T HN 0.019 8.436 8.240 0.295 0.000 0.496 20 V N -5.408 114.554 119.914 0.080 0.000 3.612 20 V HA 0.236 4.364 4.120 0.014 0.000 0.268 20 V C -1.275 174.891 176.094 0.119 0.000 1.365 20 V CA 0.133 62.426 62.300 -0.012 0.000 1.044 20 V CB 0.694 32.347 31.823 -0.283 0.000 0.820 20 V HN 0.443 8.683 8.190 0.084 0.000 0.444 21 E N 2.157 122.391 120.200 0.057 0.000 2.383 21 E HA -0.075 4.285 4.350 0.018 0.000 0.264 21 E C -0.180 176.279 176.600 -0.235 0.000 1.050 21 E CA -0.922 55.461 56.400 -0.028 0.000 0.896 21 E CB 0.422 30.094 29.700 -0.047 0.000 0.982 21 E HN -0.495 7.889 8.360 0.041 0.000 0.424 22 K N 3.901 123.879 120.400 -0.702 0.000 2.416 22 K HA -0.298 3.542 4.320 -0.800 0.000 0.283 22 K C 0.994 177.414 176.600 -0.301 0.000 1.037 22 K CA 1.621 57.454 56.287 -0.757 0.000 0.995 22 K CB -0.517 31.505 32.500 -0.795 0.000 0.938 22 K HN 0.407 8.246 8.250 -0.685 0.000 0.475 23 G N 4.953 113.640 108.800 -0.188 0.000 2.157 23 G HA2 -0.357 3.542 3.960 -0.103 0.000 0.248 23 G HA3 -0.357 3.535 3.960 -0.114 0.000 0.248 23 G C -0.232 174.610 174.900 -0.097 0.000 0.979 23 G CA -0.580 44.448 45.100 -0.121 0.000 0.650 23 G HN 0.390 8.578 8.290 -0.170 0.000 0.529 24 G N 1.252 109.997 108.800 -0.092 0.000 2.444 24 G HA2 0.169 4.105 3.960 -0.040 0.000 0.268 24 G HA3 0.169 4.166 3.960 -0.023 -0.051 0.268 24 G C -2.287 172.562 174.900 -0.084 0.000 1.203 24 G CA -1.691 43.378 45.100 -0.052 0.000 0.835 24 G HN -0.480 7.676 8.290 -0.111 0.068 0.543 25 P HA 0.034 4.328 4.420 -0.209 0.000 0.278 25 P C -1.297 175.976 177.300 -0.044 0.000 1.258 25 P CA -0.783 62.257 63.100 -0.100 0.000 0.811 25 P CB 1.651 33.331 31.700 -0.033 0.000 1.063 26 H N -1.573 117.526 119.070 0.048 0.000 2.790 26 H HA -0.053 4.667 4.556 0.018 -0.153 0.358 26 H C -0.384 174.973 175.328 0.049 0.000 1.103 26 H CA 0.486 56.569 56.048 0.059 0.000 1.426 26 H CB 0.453 30.309 29.762 0.157 0.000 1.424 26 H HN 0.090 8.203 8.280 -0.279 0.000 0.599 27 K N 2.417 122.913 120.400 0.159 0.000 3.064 27 K HA 0.265 4.638 4.320 0.089 0.000 0.289 27 K C -0.178 176.470 176.600 0.080 0.000 0.975 27 K CA -1.122 55.212 56.287 0.078 0.000 1.380 27 K CB 1.041 33.556 32.500 0.025 0.000 3.395 27 K HN 0.679 8.902 8.250 0.122 0.101 1.073 28 C N 0.751 120.048 119.300 -0.004 0.000 2.413 28 C HA -0.095 4.385 4.460 0.032 0.000 0.276 28 C C 0.549 175.545 174.990 0.010 0.000 1.236 28 C CA 1.633 60.647 59.018 -0.007 0.000 1.735 28 C CB -0.744 26.957 27.740 -0.065 0.000 2.031 28 C HN 0.372 8.581 8.230 -0.034 0.000 0.474 29 G N -3.026 105.615 108.800 -0.264 0.000 2.461 29 G HA2 0.562 4.280 3.960 -0.402 0.000 0.329 29 G HA3 0.562 3.890 3.960 -1.061 -0.004 0.329 29 G C -3.410 171.197 174.900 -0.487 0.000 1.170 29 G CA -1.930 42.843 45.100 -0.545 0.000 0.935 29 G HN -0.066 7.921 8.290 -0.325 0.108 0.492 30 P HA 0.031 4.154 4.420 -0.495 0.000 0.274 30 P C -0.932 176.452 177.300 0.140 0.000 1.231 30 P CA -1.785 60.989 63.100 -0.544 0.000 0.790 30 P CB 1.194 32.360 31.700 -0.889 0.000 0.951 31 N N 1.262 120.214 118.700 0.421 0.000 2.412 31 N HA -0.256 4.747 4.740 0.213 -0.135 0.254 31 N C 0.401 176.000 175.510 0.148 0.000 1.232 31 N CA 1.258 54.448 53.050 0.233 0.000 0.880 31 N CB 1.153 39.708 38.487 0.114 0.000 1.076 31 N HN 0.205 9.305 8.380 1.199 0.000 0.458 32 L N 1.224 122.490 121.223 0.072 0.000 2.667 32 L HA 0.118 4.409 4.340 -0.081 0.000 0.232 32 L C -0.792 176.044 176.870 -0.058 0.000 1.138 32 L CA -1.640 53.163 54.840 -0.062 0.000 0.921 32 L CB -0.203 41.738 42.059 -0.196 0.000 1.180 32 L HN 0.214 8.505 8.230 0.102 0.000 0.487 33 H N 0.793 119.827 119.070 -0.059 0.000 3.064 33 H HA -0.397 4.113 4.556 -0.077 0.000 0.329 33 H C 1.507 176.811 175.328 -0.040 0.000 1.020 33 H CA 3.040 59.054 56.048 -0.056 0.000 1.402 33 H CB 0.328 30.068 29.762 -0.036 0.000 1.379 33 H HN -0.703 7.901 8.280 0.158 -0.229 0.594 34 G N 5.504 114.141 108.800 -0.273 0.000 2.168 34 G HA2 -0.465 3.466 3.960 -0.140 0.000 0.257 34 G HA3 -0.465 3.490 3.960 -0.008 0.000 0.257 34 G C 0.499 175.344 174.900 -0.091 0.000 0.997 34 G CA 1.154 46.185 45.100 -0.115 0.000 0.708 34 G HN 0.582 8.353 8.290 -0.677 0.113 0.520 35 I N 0.278 120.718 120.570 -0.217 0.000 2.286 35 I HA -0.331 3.736 4.170 -0.171 0.000 0.248 35 I C -0.456 175.461 176.117 -0.333 0.000 1.115 35 I CA 1.430 62.521 61.300 -0.349 0.000 1.392 35 I CB 0.567 38.183 38.000 -0.641 0.000 1.065 35 I HN -0.591 7.421 8.210 -0.263 0.040 0.418 36 F N -1.014 118.884 119.950 -0.087 0.000 2.543 36 F HA -0.215 4.503 4.527 0.005 -0.187 0.375 36 F C 1.095 176.876 175.800 -0.031 0.000 1.075 36 F CA 1.522 59.491 58.000 -0.051 0.000 1.225 36 F CB -0.807 38.128 39.000 -0.108 0.000 1.099 36 F HN -0.574 7.583 8.300 -0.208 0.018 0.561 37 G N 5.174 114.068 108.800 0.157 0.000 2.225 37 G HA2 -0.461 3.499 3.960 0.000 0.000 0.254 37 G HA3 -0.461 3.525 3.960 0.044 0.000 0.254 37 G C -1.509 173.365 174.900 -0.044 0.000 0.988 37 G CA -0.092 45.029 45.100 0.034 0.000 0.625 37 G HN 0.957 9.265 8.290 0.216 0.111 0.527 38 R N 0.133 120.633 120.500 0.001 0.000 2.573 38 R HA 0.214 4.565 4.340 0.018 0.000 0.272 38 R C -1.306 174.971 176.300 -0.039 0.000 1.009 38 R CA -1.100 55.013 56.100 0.022 0.000 1.059 38 R CB 2.077 32.425 30.300 0.079 0.000 1.112 38 R HN -0.617 7.596 8.270 0.046 0.085 0.517 39 H N 1.606 120.667 119.070 -0.014 0.000 2.495 39 H HA 0.820 5.468 4.556 -0.263 -0.249 0.350 39 H C 0.833 176.108 175.328 -0.089 0.000 1.202 39 H CA -0.076 55.887 56.048 -0.141 0.000 1.322 39 H CB 1.715 31.388 29.762 -0.147 0.000 1.544 39 H HN 0.268 8.674 8.280 0.210 0.000 0.565 40 S N 0.353 115.979 115.700 -0.123 0.000 2.572 40 S HA -0.152 4.522 4.470 0.340 0.000 0.279 40 S C 1.114 175.577 174.600 -0.227 0.000 1.341 40 S CA 1.473 59.663 58.200 -0.018 0.000 1.043 40 S CB 0.688 63.804 63.200 -0.139 0.000 0.887 40 S HN 0.046 8.167 8.310 -0.315 0.000 0.516 41 G N 3.028 111.468 108.800 -0.600 0.000 2.160 41 G HA2 -0.204 1.696 3.960 -3.435 0.000 0.244 41 G HA3 -0.204 3.278 3.960 -0.797 0.000 0.244 41 G C -0.159 174.391 174.900 -0.583 0.000 1.022 41 G CA 1.010 45.334 45.100 -1.293 0.000 0.741 41 G HN 0.538 8.518 8.290 -0.473 0.026 0.508 42 Q N -2.798 116.905 119.800 -0.162 0.000 2.164 42 Q HA 0.069 4.456 4.340 0.079 0.000 0.226 42 Q C -0.437 175.687 176.000 0.207 0.000 0.813 42 Q CA -0.882 54.964 55.803 0.072 0.000 0.978 42 Q CB 1.301 30.076 28.738 0.062 0.000 1.149 42 Q HN 0.063 8.261 8.270 -0.121 0.000 0.489 43 A N 3.043 126.068 122.820 0.341 0.000 2.492 43 A HA -0.054 4.422 4.320 0.260 0.000 0.254 43 A C -0.449 177.344 177.584 0.348 0.000 1.091 43 A CA 0.189 52.425 52.037 0.331 0.000 0.768 43 A CB 0.459 19.648 19.000 0.316 0.000 1.028 43 A HN -0.699 7.703 8.150 0.420 0.000 0.498 44 E N 4.817 125.192 120.200 0.293 0.000 2.343 44 E HA -0.076 4.420 4.350 0.243 0.000 0.269 44 E C 0.495 177.300 176.600 0.342 0.000 1.047 44 E CA 0.028 56.582 56.400 0.256 0.000 0.874 44 E CB 0.411 30.212 29.700 0.168 0.000 1.033 44 E HN 0.220 8.733 8.360 0.255 0.000 0.409 45 G N 1.985 110.925 108.800 0.233 0.000 2.157 45 G HA2 -0.318 3.721 3.960 0.131 0.000 0.248 45 G HA3 -0.318 3.810 3.960 0.280 0.000 0.248 45 G C -0.996 174.005 174.900 0.169 0.000 0.979 45 G CA -0.156 45.075 45.100 0.218 0.000 0.650 45 G HN 0.477 8.874 8.290 0.179 0.000 0.529 46 Y N 0.830 121.056 120.300 -0.123 0.000 2.393 46 Y HA 0.254 4.600 4.550 -0.340 0.000 0.341 46 Y C -1.116 174.611 175.900 -0.289 0.000 0.988 46 Y CA -1.179 56.669 58.100 -0.420 0.000 1.078 46 Y CB 2.317 40.189 38.460 -0.980 0.000 1.203 46 Y HN -0.744 7.570 8.280 0.148 0.054 0.453 47 S N 8.547 123.629 115.700 -1.031 0.000 3.363 47 S HA 0.059 4.391 4.470 -0.231 0.000 0.267 47 S C -0.970 173.330 174.600 -0.500 0.000 1.288 47 S CA -1.813 56.036 58.200 -0.585 0.000 0.948 47 S CB -1.097 61.855 63.200 -0.414 0.000 1.397 47 S HN 0.304 7.751 8.310 -1.438 0.000 0.493 48 Y N 5.363 125.652 120.300 -0.019 0.000 2.330 48 Y HA -0.207 4.556 4.550 0.355 0.000 0.341 48 Y C 0.362 176.304 175.900 0.071 0.000 1.278 48 Y CA 1.299 59.502 58.100 0.172 0.000 1.453 48 Y CB 0.902 39.477 38.460 0.191 0.000 1.342 48 Y HN -0.643 7.775 8.280 0.230 0.000 0.590 49 T N -4.271 110.453 114.554 0.285 0.000 2.860 49 T HA -0.087 4.332 4.350 0.116 0.000 0.299 49 T C 1.105 175.890 174.700 0.141 0.000 1.045 49 T CA -0.690 61.512 62.100 0.170 0.000 1.071 49 T CB 1.664 70.624 68.868 0.154 0.000 0.985 49 T HN 0.049 8.508 8.240 0.364 0.000 0.537 50 D N 3.589 124.040 120.400 0.085 0.000 2.104 50 D HA -0.390 4.279 4.640 0.048 0.000 0.194 50 D C 1.788 178.113 176.300 0.042 0.000 0.994 50 D CA 4.071 58.103 54.000 0.052 0.000 0.830 50 D CB -0.420 40.400 40.800 0.033 0.000 0.959 50 D HN 0.559 8.974 8.370 0.075 0.000 0.452 51 A N -2.025 120.829 122.820 0.056 0.000 1.892 51 A HA -0.392 3.942 4.320 0.023 0.000 0.218 51 A C 1.588 179.199 177.584 0.044 0.000 1.188 51 A CA 3.065 55.131 52.037 0.049 0.000 0.631 51 A CB -0.478 18.567 19.000 0.074 0.000 0.822 51 A HN 0.206 8.388 8.150 0.068 0.008 0.447 52 N N -1.347 117.405 118.700 0.087 0.000 2.106 52 N HA -0.250 4.526 4.740 0.060 0.000 0.188 52 N C 2.159 177.639 175.510 -0.051 0.000 1.029 52 N CA 2.971 56.059 53.050 0.064 0.000 0.848 52 N CB 0.091 38.687 38.487 0.181 0.000 1.007 52 N HN -0.665 7.791 8.380 0.128 0.000 0.423 53 I N -0.673 119.856 120.570 -0.069 0.000 2.208 53 I HA -0.366 3.679 4.170 -0.209 0.000 0.245 53 I C 1.468 177.524 176.117 -0.102 0.000 1.097 53 I CA 3.275 64.500 61.300 -0.124 0.000 1.363 53 I CB -0.043 37.918 38.000 -0.066 0.000 1.051 53 I HN -0.711 7.496 8.210 -0.004 0.000 0.413 54 K N -3.574 116.785 120.400 -0.069 0.000 2.365 54 K HA -0.127 4.149 4.320 -0.073 0.000 0.197 54 K C 0.990 177.539 176.600 -0.085 0.000 1.042 54 K CA 1.250 57.496 56.287 -0.068 0.000 0.987 54 K CB -0.073 32.401 32.500 -0.044 0.000 0.779 54 K HN -0.648 7.551 8.250 -0.046 0.024 0.484 55 K N -0.908 119.436 120.400 -0.095 0.000 2.217 55 K HA -0.156 4.090 4.320 -0.123 0.000 0.202 55 K C 0.373 176.879 176.600 -0.156 0.000 1.051 55 K CA 0.130 56.341 56.287 -0.127 0.000 0.952 55 K CB 0.009 32.435 32.500 -0.123 0.000 0.736 55 K HN -0.716 7.321 8.250 -0.082 0.163 0.453 56 N N -1.344 117.263 118.700 -0.156 0.000 2.707 56 N HA -0.362 4.291 4.740 -0.144 0.000 0.253 56 N C -0.743 174.678 175.510 -0.148 0.000 0.998 56 N CA 0.790 53.756 53.050 -0.141 0.000 0.751 56 N CB -1.243 37.163 38.487 -0.134 0.000 0.920 56 N HN -0.584 7.581 8.380 -0.145 0.128 0.539 57 V N -2.859 116.841 119.914 -0.356 0.000 2.655 57 V HA -0.176 3.732 4.120 -0.355 0.000 0.300 57 V C -0.428 175.255 176.094 -0.686 0.000 1.044 57 V CA 0.689 62.645 62.300 -0.573 0.000 1.095 57 V CB 0.484 31.670 31.823 -1.062 0.000 0.952 57 V HN -0.520 7.424 8.190 -0.382 0.017 0.485 58 L N 6.796 127.720 121.223 -0.499 0.000 2.260 58 L HA 0.200 4.243 4.340 -0.724 -0.137 0.289 58 L C -0.404 176.234 176.870 -0.387 0.000 1.057 58 L CA -0.790 53.716 54.840 -0.556 0.000 0.811 58 L CB 0.370 42.121 42.059 -0.513 0.000 1.184 58 L HN 0.160 8.187 8.230 -0.338 0.000 0.429 59 W N 7.754 128.936 121.300 -0.197 0.000 2.437 59 W HA -0.085 4.491 4.660 -0.139 0.000 0.312 59 W C -1.457 175.053 176.519 -0.016 0.000 1.242 59 W CA -0.806 56.441 57.345 -0.164 0.000 1.340 59 W CB 0.262 29.539 29.460 -0.305 0.000 1.327 59 W HN 0.653 8.691 8.180 -0.238 0.000 0.476 60 D N 2.282 122.864 120.400 0.304 0.000 2.490 60 D HA 0.216 5.051 4.640 0.325 0.000 0.232 60 D C -0.136 176.301 176.300 0.228 0.000 1.053 60 D CA -2.412 51.732 54.000 0.239 0.000 0.914 60 D CB 2.680 43.528 40.800 0.079 0.000 1.431 60 D HN -0.349 8.197 8.370 0.292 0.000 0.483 61 E N -0.746 119.442 120.200 -0.019 0.000 2.284 61 E HA -0.513 3.731 4.350 -0.176 0.000 0.200 61 E C 1.562 177.973 176.600 -0.315 0.000 1.008 61 E CA 3.193 59.377 56.400 -0.360 0.000 0.829 61 E CB -0.476 28.681 29.700 -0.906 0.000 0.744 61 E HN 0.575 8.863 8.360 -0.120 0.000 0.491 62 N N -1.406 117.234 118.700 -0.101 0.000 2.251 62 N HA -0.163 4.587 4.740 0.016 0.000 0.181 62 N C 1.826 177.361 175.510 0.042 0.000 1.019 62 N CA 1.897 54.949 53.050 0.003 0.000 0.862 62 N CB -0.189 38.328 38.487 0.050 0.000 0.992 62 N HN 0.168 8.673 8.380 -0.049 -0.155 0.429 63 N N 1.631 120.369 118.700 0.062 0.000 2.120 63 N HA -0.262 4.473 4.740 -0.007 0.000 0.188 63 N C 1.609 177.160 175.510 0.069 0.000 1.024 63 N CA 3.182 56.256 53.050 0.040 0.000 0.852 63 N CB 0.297 38.836 38.487 0.086 0.000 1.003 63 N HN 0.234 9.073 8.380 0.076 -0.413 0.424 64 M N 0.179 119.910 119.600 0.218 0.000 2.149 64 M HA -0.326 4.334 4.480 0.299 0.000 0.261 64 M C 1.739 178.106 176.300 0.111 0.000 1.064 64 M CA 3.597 59.016 55.300 0.198 0.000 1.102 64 M CB -0.239 32.438 32.600 0.129 0.000 1.369 64 M HN -0.286 8.123 8.290 0.221 0.014 0.408 65 S N -1.567 114.170 115.700 0.062 0.000 2.368 65 S HA -0.310 4.213 4.470 0.087 0.000 0.224 65 S C 2.380 177.012 174.600 0.053 0.000 1.029 65 S CA 3.521 61.766 58.200 0.075 0.000 0.988 65 S CB -0.436 62.837 63.200 0.122 0.000 0.838 65 S HN -0.464 7.755 8.310 0.042 0.116 0.462 66 E N 2.019 122.220 120.200 0.001 0.000 2.072 66 E HA -0.253 4.121 4.350 0.040 0.000 0.190 66 E C 2.146 178.695 176.600 -0.086 0.000 0.982 66 E CA 3.198 59.579 56.400 -0.031 0.000 0.803 66 E CB -0.042 29.628 29.700 -0.050 0.000 0.755 66 E HN -0.841 7.429 8.360 -0.010 0.084 0.453 67 Y N 1.113 121.183 120.300 -0.382 0.000 2.070 67 Y HA -0.362 4.068 4.550 -0.200 0.000 0.280 67 Y C 2.067 177.991 175.900 0.039 0.000 1.148 67 Y CA 2.695 60.662 58.100 -0.221 0.000 1.125 67 Y CB 0.021 38.444 38.460 -0.062 0.000 0.975 67 Y HN 0.212 8.269 8.280 -0.185 0.112 0.492 68 L N -4.475 116.699 121.223 -0.082 0.000 2.353 68 L HA -0.349 3.925 4.340 -0.109 0.000 0.220 68 L C 2.000 178.895 176.870 0.042 0.000 1.133 68 L CA 2.688 57.506 54.840 -0.037 0.000 0.798 68 L CB -0.864 41.225 42.059 0.050 0.000 0.922 68 L HN 0.112 8.372 8.230 0.049 0.000 0.445 69 T N -0.480 114.088 114.554 0.022 0.000 2.821 69 T HA -0.332 4.233 4.350 0.029 -0.197 0.267 69 T C -0.425 174.270 174.700 -0.009 0.000 1.046 69 T CA 4.199 66.314 62.100 0.026 0.000 1.139 69 T CB 0.505 69.402 68.868 0.048 0.000 0.871 69 T HN -0.705 7.388 8.240 0.019 0.159 0.454 70 N N -1.627 117.071 118.700 -0.003 0.000 3.570 70 N HA 0.404 5.263 4.740 -0.060 -0.155 0.193 70 N C -2.555 172.987 175.510 0.053 0.000 1.465 70 N CA -0.944 52.105 53.050 -0.001 0.000 0.791 70 N CB 0.908 39.415 38.487 0.033 0.000 1.677 70 N HN -0.622 7.635 8.380 0.001 0.123 0.678 71 P HA -0.322 4.049 4.420 -0.171 -0.053 0.215 71 P C 0.902 178.345 177.300 0.238 0.000 1.163 71 P CA 2.621 65.679 63.100 -0.071 0.000 0.894 71 P CB 0.515 32.090 31.700 -0.208 0.000 0.791 72 K N -5.083 115.408 120.400 0.151 0.000 2.283 72 K HA -0.212 4.383 4.320 0.183 -0.165 0.202 72 K C 2.269 178.951 176.600 0.136 0.000 1.048 72 K CA 2.521 58.897 56.287 0.149 0.000 0.948 72 K CB -0.381 32.172 32.500 0.090 0.000 0.742 72 K HN 0.058 8.359 8.250 0.085 0.000 0.458 73 K N -0.912 119.572 120.400 0.141 0.000 2.076 73 K HA -0.190 4.180 4.320 0.084 0.000 0.204 73 K C 1.778 178.474 176.600 0.160 0.000 1.051 73 K CA 1.968 58.328 56.287 0.123 0.000 0.949 73 K CB -0.426 32.138 32.500 0.108 0.000 0.726 73 K HN -0.760 7.600 8.250 0.136 -0.029 0.443 74 Y N -1.649 118.743 120.300 0.152 0.000 2.220 74 Y HA -0.152 4.484 4.550 0.143 0.000 0.291 74 Y C -0.582 175.429 175.900 0.184 0.000 1.129 74 Y CA 3.322 61.542 58.100 0.200 0.000 1.161 74 Y CB 1.965 40.639 38.460 0.358 0.000 0.997 74 Y HN -0.547 7.886 8.280 0.383 0.077 0.522 75 I N -4.263 116.462 120.570 0.258 0.000 2.668 75 I HA 0.417 4.594 4.170 0.011 0.000 0.276 75 I C -2.883 173.321 176.117 0.145 0.000 1.139 75 I CA -2.984 58.412 61.300 0.160 0.000 1.133 75 I CB 0.176 38.329 38.000 0.255 0.000 1.327 75 I HN 0.319 8.669 8.210 0.417 0.111 0.520 76 P HA 0.115 4.747 4.420 0.084 -0.161 0.271 76 P C 0.186 177.528 177.300 0.069 0.000 1.226 76 P CA 0.213 63.353 63.100 0.066 0.000 0.765 76 P CB 0.038 31.757 31.700 0.031 0.000 0.835 77 G N 1.833 110.682 108.800 0.081 0.000 2.176 77 G HA2 -0.243 3.758 3.960 0.068 0.000 0.232 77 G HA3 -0.243 3.758 3.960 0.067 0.000 0.232 77 G C -0.507 174.459 174.900 0.111 0.000 0.986 77 G CA -0.434 44.714 45.100 0.080 0.000 0.643 77 G HN 0.110 8.450 8.290 0.084 0.000 0.522 78 T N 0.611 115.257 114.554 0.153 0.000 2.926 78 T HA -0.032 4.437 4.350 0.199 0.000 0.307 78 T C 0.721 175.525 174.700 0.173 0.000 1.059 78 T CA 0.277 62.498 62.100 0.202 0.000 1.122 78 T CB 1.023 70.071 68.868 0.300 0.000 0.972 78 T HN -0.350 7.939 8.240 0.159 0.046 0.545 79 K N 3.791 124.295 120.400 0.173 0.000 2.417 79 K HA 0.070 4.458 4.320 0.112 0.000 0.196 79 K C 0.220 176.905 176.600 0.142 0.000 1.023 79 K CA -0.400 55.969 56.287 0.136 0.000 1.122 79 K CB -0.063 32.505 32.500 0.114 0.000 0.850 79 K HN 0.251 8.621 8.250 0.200 0.000 0.521 80 M N 2.398 122.113 119.600 0.191 0.000 2.350 80 M HA -0.025 4.543 4.480 0.148 0.000 0.338 80 M C -1.272 175.128 176.300 0.167 0.000 1.559 80 M CA 0.231 55.644 55.300 0.188 0.000 1.217 80 M CB -0.100 32.659 32.600 0.265 0.000 1.808 80 M HN -0.718 7.634 8.290 0.229 0.075 0.458 81 A N 9.225 132.124 122.820 0.133 0.000 3.056 81 A HA 0.072 4.453 4.320 0.102 0.000 0.274 81 A C -1.837 175.851 177.584 0.173 0.000 1.661 81 A CA -0.309 51.798 52.037 0.116 0.000 1.363 81 A CB -1.570 17.474 19.000 0.074 0.000 1.139 81 A HN 0.494 8.709 8.150 0.110 0.000 0.598 82 F N 3.433 123.378 119.950 -0.008 0.000 2.562 82 F HA 0.168 4.676 4.527 -0.030 0.000 0.319 82 F C -0.725 175.049 175.800 -0.042 0.000 1.154 82 F CA -0.584 57.395 58.000 -0.033 0.000 0.931 82 F CB 3.141 42.112 39.000 -0.049 0.000 1.198 82 F HN -0.748 7.624 8.300 0.195 0.045 0.444 83 G N 2.635 111.070 108.800 -0.608 0.000 2.418 83 G HA2 -0.281 3.518 3.960 -0.267 0.000 0.217 83 G HA3 -0.281 3.416 3.960 -0.437 0.000 0.217 83 G C -1.023 173.507 174.900 -0.616 0.000 1.158 83 G CA 0.520 45.321 45.100 -0.498 0.000 0.771 83 G HN 0.446 8.386 8.290 -0.583 0.000 0.545 84 G N -3.669 104.378 108.800 -1.255 0.000 2.334 84 G HA2 -0.110 3.807 3.960 -0.319 0.000 0.566 84 G HA3 -0.110 3.823 3.960 -0.313 -0.161 0.566 84 G C -2.450 172.227 174.900 -0.371 0.000 1.413 84 G CA -0.590 44.154 45.100 -0.593 0.000 0.993 84 G HN -0.812 6.053 8.290 -2.374 0.000 0.642 85 L N 0.806 122.018 121.223 -0.019 0.000 2.337 85 L HA 0.391 4.753 4.340 0.037 0.000 0.269 85 L C 0.034 176.925 176.870 0.035 0.000 1.018 85 L CA -1.409 53.473 54.840 0.071 0.000 0.876 85 L CB 0.991 43.168 42.059 0.196 0.000 1.236 85 L HN 0.557 8.707 8.230 0.046 0.107 0.436 86 K N 2.594 122.995 120.400 0.001 0.000 2.217 86 K HA -0.114 4.212 4.320 0.010 0.000 0.202 86 K C 0.329 176.944 176.600 0.024 0.000 1.051 86 K CA 0.589 56.879 56.287 0.006 0.000 0.952 86 K CB -0.018 32.476 32.500 -0.010 0.000 0.736 86 K HN 0.356 8.595 8.250 -0.019 0.000 0.453 87 K N 0.660 121.078 120.400 0.031 0.000 2.258 87 K HA 0.121 4.458 4.320 0.029 0.000 0.284 87 K C 0.141 176.771 176.600 0.051 0.000 1.051 87 K CA -0.680 55.628 56.287 0.035 0.000 0.923 87 K CB 0.480 32.998 32.500 0.030 0.000 1.046 87 K HN -0.292 7.977 8.250 0.031 0.000 0.474 88 E N 6.954 127.183 120.200 0.049 0.000 2.118 88 E HA -0.528 3.873 4.350 0.084 0.000 0.195 88 E C 1.480 178.116 176.600 0.061 0.000 0.992 88 E CA 4.024 60.462 56.400 0.063 0.000 0.804 88 E CB 0.068 29.798 29.700 0.050 0.000 0.741 88 E HN 0.745 9.128 8.360 0.039 0.000 0.458 89 K N -3.020 117.404 120.400 0.041 0.000 2.097 89 K HA -0.268 4.065 4.320 0.022 0.000 0.206 89 K C 1.631 178.263 176.600 0.053 0.000 1.049 89 K CA 3.034 59.340 56.287 0.032 0.000 0.933 89 K CB -0.954 31.557 32.500 0.017 0.000 0.717 89 K HN 0.008 8.261 8.250 0.034 0.017 0.442 90 D N 0.343 120.779 120.400 0.061 0.000 2.097 90 D HA -0.233 4.447 4.640 0.067 0.000 0.195 90 D C 2.562 178.926 176.300 0.106 0.000 0.989 90 D CA 3.176 57.221 54.000 0.076 0.000 0.827 90 D CB -0.608 40.234 40.800 0.070 0.000 0.966 90 D HN -0.075 8.317 8.370 0.053 0.010 0.456 91 R N -1.367 119.204 120.500 0.119 0.000 2.091 91 R HA -0.536 3.892 4.340 0.146 0.000 0.238 91 R C 2.210 178.643 176.300 0.221 0.000 1.136 91 R CA 4.094 60.287 56.100 0.155 0.000 0.959 91 R CB -0.221 30.168 30.300 0.149 0.000 0.856 91 R HN -0.205 8.127 8.270 0.103 0.000 0.437 92 N N -0.785 118.043 118.700 0.213 0.000 2.084 92 N HA -0.240 4.872 4.740 0.621 0.000 0.190 92 N C 2.163 177.811 175.510 0.230 0.000 1.030 92 N CA 2.864 56.075 53.050 0.269 0.000 0.849 92 N CB -0.754 37.740 38.487 0.013 0.000 1.012 92 N HN 0.175 8.570 8.380 0.148 0.074 0.423 93 D N 0.844 121.328 120.400 0.140 0.000 2.103 93 D HA -0.316 4.394 4.640 0.117 0.000 0.190 93 D C 2.238 178.645 176.300 0.179 0.000 0.997 93 D CA 3.211 57.288 54.000 0.128 0.000 0.833 93 D CB -0.309 40.542 40.800 0.085 0.000 0.961 93 D HN -0.249 8.186 8.370 0.108 0.000 0.447 94 L N 0.010 121.340 121.223 0.179 0.000 2.017 94 L HA -0.269 4.216 4.340 0.242 0.000 0.208 94 L C 1.682 178.693 176.870 0.234 0.000 1.073 94 L CA 3.180 58.147 54.840 0.212 0.000 0.745 94 L CB -0.010 42.152 42.059 0.171 0.000 0.894 94 L HN -0.058 8.266 8.230 0.157 0.000 0.432 95 I N -2.089 118.601 120.570 0.201 0.000 2.361 95 I HA -0.596 3.653 4.170 0.132 0.000 0.251 95 I C 1.725 177.892 176.117 0.083 0.000 1.133 95 I CA 4.228 65.600 61.300 0.120 0.000 1.413 95 I CB -0.627 37.366 38.000 -0.011 0.000 1.073 95 I HN 0.517 8.858 8.210 0.219 0.000 0.424 96 T N 2.484 117.166 114.554 0.213 0.000 2.684 96 T HA -0.407 4.024 4.350 0.135 0.000 0.267 96 T C 1.404 176.147 174.700 0.072 0.000 1.036 96 T CA 5.277 67.476 62.100 0.165 0.000 1.148 96 T CB -0.460 68.512 68.868 0.174 0.000 0.863 96 T HN -0.093 8.212 8.240 0.276 0.101 0.436 97 Y N 1.908 122.221 120.300 0.021 0.000 2.200 97 Y HA -0.314 4.222 4.550 -0.023 0.000 0.290 97 Y C 1.218 177.088 175.900 -0.051 0.000 1.137 97 Y CA 3.300 61.391 58.100 -0.015 0.000 1.163 97 Y CB -0.093 38.368 38.460 0.002 0.000 0.988 97 Y HN -0.611 7.830 8.280 0.269 0.000 0.518 98 L N -1.570 119.583 121.223 -0.118 0.000 2.027 98 L HA -0.554 3.527 4.340 -0.432 0.000 0.206 98 L C 1.850 178.651 176.870 -0.115 0.000 1.074 98 L CA 3.147 57.898 54.840 -0.148 0.000 0.745 98 L CB -0.383 41.754 42.059 0.130 0.000 0.898 98 L HN 0.525 8.650 8.230 0.120 0.178 0.433 99 K N -1.231 119.020 120.400 -0.248 0.000 2.059 99 K HA -0.453 3.292 4.320 -0.959 0.000 0.212 99 K C 1.478 177.891 176.600 -0.312 0.000 1.050 99 K CA 3.328 59.309 56.287 -0.509 0.000 0.927 99 K CB -0.234 31.999 32.500 -0.445 0.000 0.714 99 K HN 0.328 8.341 8.250 -0.199 0.118 0.447 100 K N -4.365 115.871 120.400 -0.274 0.000 2.044 100 K HA -0.080 4.128 4.320 -0.186 0.000 0.204 100 K C 2.535 178.965 176.600 -0.284 0.000 1.049 100 K CA 1.968 58.110 56.287 -0.242 0.000 0.945 100 K CB 0.394 32.778 32.500 -0.193 0.000 0.724 100 K HN -0.809 7.273 8.250 -0.267 0.007 0.440 101 A N -1.489 121.050 122.820 -0.470 0.000 2.072 101 A HA 0.070 4.225 4.320 -0.274 0.000 0.216 101 A C 1.082 178.489 177.584 -0.295 0.000 1.156 101 A CA 2.341 54.117 52.037 -0.434 0.000 0.701 101 A CB -0.219 18.318 19.000 -0.771 0.000 0.816 101 A HN 0.269 8.043 8.150 -0.626 0.000 0.458 102 T N -2.204 112.148 114.554 -0.337 0.000 3.129 102 T HA -0.101 3.887 4.350 -0.604 0.000 0.251 102 T C -0.253 174.034 174.700 -0.688 0.000 1.117 102 T CA -0.106 61.708 62.100 -0.476 0.000 1.034 102 T CB 0.081 68.814 68.868 -0.224 0.000 0.968 102 T HN -0.212 7.806 8.240 -0.319 0.030 0.526 103 E N 0.000 119.964 120.200 -0.393 0.000 2.725 103 E HA 0.000 4.217 4.350 -0.221 0.000 0.291 103 E CA 0.000 56.257 56.400 -0.239 0.000 0.976 103 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 103 E HN 0.000 8.133 8.360 -0.276 0.061 0.440