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 1rmj_20_A DATA FIRST_RESID -27 DATA SEQUENCE SYYHHHHHHD YDIPTTENLY FQGAMGSXGP cRRHLDSVLQ QLQTEVYRGA DATA SEQUENCE QTLYVPNcDH RGFYRKRQcR SSQGQRRGPc WcVDRMGKSL PGSPDGNGSS DATA SEQUENCE ScPTGSSG 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 -27 S HA 0.000 4.528 4.470 0.097 0.000 0.327 -27 S C 0.000 174.710 174.600 0.184 0.000 1.055 -27 S CA 0.000 58.273 58.200 0.121 0.000 1.107 -27 S CB 0.000 63.262 63.200 0.103 0.000 0.593 -26 Y N 4.149 124.427 120.300 -0.037 0.000 2.131 -26 Y HA 0.134 4.196 4.550 -0.813 0.000 0.086 -26 Y C -0.522 175.245 175.900 -0.222 0.000 1.396 -26 Y CA 0.711 58.571 58.100 -0.400 0.000 1.675 -26 Y CB 0.652 38.926 38.460 -0.309 0.000 1.147 -26 Y HN -0.078 8.358 8.280 0.260 0.000 0.206 -25 Y N -4.378 115.783 120.300 -0.232 0.000 2.716 -25 Y HA -0.572 4.011 4.550 0.054 0.000 0.483 -25 Y C -0.655 175.171 175.900 -0.123 0.000 1.075 -25 Y CA 2.999 61.048 58.100 -0.086 0.000 2.997 -25 Y CB -0.793 37.657 38.460 -0.017 0.000 0.987 -25 Y HN 0.007 8.430 8.280 0.237 0.000 0.578 -24 H N -1.246 117.814 119.070 -0.018 0.000 2.591 -24 H HA -0.428 4.156 4.556 0.047 0.000 0.325 -24 H C -0.327 175.088 175.328 0.144 0.000 1.096 -24 H CA -0.119 55.895 56.048 -0.056 0.000 1.108 -24 H CB -1.595 27.831 29.762 -0.561 0.000 1.590 -24 H HN 0.185 8.558 8.280 0.235 0.048 0.399 -23 H N -2.059 117.069 119.070 0.097 0.000 1.452 -23 H HA -0.376 4.057 4.556 -0.204 0.000 0.090 -23 H C 0.010 175.269 175.328 -0.115 0.000 2.539 -23 H CA 1.909 57.897 56.048 -0.100 0.000 1.901 -23 H CB 0.091 29.817 29.762 -0.059 0.000 2.257 -23 H HN 0.048 8.488 8.280 0.267 0.000 0.961 -22 H N -0.871 118.308 119.070 0.183 0.000 2.268 -22 H HA -0.186 4.375 4.556 0.008 0.000 0.304 -22 H C 1.137 176.450 175.328 -0.024 0.000 1.064 -22 H CA 2.305 58.389 56.048 0.060 0.000 1.316 -22 H CB 0.079 29.892 29.762 0.085 0.000 1.386 -22 H HN -0.025 8.124 8.280 -0.220 0.000 0.496 -21 H N 0.791 119.897 119.070 0.062 0.000 3.092 -21 H HA -0.009 4.340 4.556 -0.344 0.000 0.263 -21 H C -0.832 174.471 175.328 -0.041 0.000 1.611 -21 H CA -1.029 54.946 56.048 -0.121 0.000 1.457 -21 H CB -1.540 28.213 29.762 -0.014 0.000 1.731 -21 H HN -0.274 8.232 8.280 0.376 0.000 0.532 -20 H N 3.650 122.688 119.070 -0.054 0.000 3.140 -20 H HA -0.160 4.651 4.556 -0.037 -0.278 0.316 -20 H C -0.225 175.030 175.328 -0.122 0.000 0.986 -20 H CA -0.350 55.628 56.048 -0.117 0.000 1.397 -20 H CB -0.447 29.218 29.762 -0.163 0.000 1.377 -20 H HN -0.170 7.523 8.280 -0.928 0.031 0.585 -19 H N 1.954 121.126 119.070 0.169 0.000 2.530 -19 H HA 0.173 4.794 4.556 0.109 0.000 0.342 -19 H C 0.004 175.472 175.328 0.234 0.000 1.312 -19 H CA -1.962 54.166 56.048 0.132 0.000 1.376 -19 H CB 2.153 31.932 29.762 0.030 0.000 1.692 -19 H HN -0.071 8.093 8.280 -0.192 0.000 0.622 -18 D N -2.449 118.171 120.400 0.367 0.000 2.531 -18 D HA -0.039 4.821 4.640 0.366 0.000 0.263 -18 D C -0.125 176.412 176.300 0.396 0.000 1.057 -18 D CA 0.128 54.345 54.000 0.362 0.000 0.909 -18 D CB 0.976 41.965 40.800 0.315 0.000 1.236 -18 D HN 0.339 8.957 8.370 0.413 0.000 0.494 -17 Y N -0.419 120.024 120.300 0.238 0.000 2.188 -17 Y HA -0.096 4.518 4.550 0.106 0.000 0.360 -17 Y C 0.409 176.401 175.900 0.153 0.000 1.324 -17 Y CA -0.431 57.752 58.100 0.140 0.000 1.726 -17 Y CB 0.923 39.416 38.460 0.055 0.000 1.536 -17 Y HN -0.315 8.342 8.280 0.629 0.000 0.628 -16 D N -1.696 118.792 120.400 0.146 0.000 2.440 -16 D HA 0.087 4.786 4.640 0.099 0.000 0.282 -16 D C -0.013 176.287 176.300 -0.001 0.000 1.189 -16 D CA -0.720 53.322 54.000 0.070 0.000 1.105 -16 D CB 1.700 42.515 40.800 0.024 0.000 1.173 -16 D HN -0.062 8.371 8.370 0.105 0.000 0.577 -15 I N -3.863 116.698 120.570 -0.016 0.000 2.823 -15 I HA 0.282 4.385 4.170 -0.112 0.000 0.290 -15 I C -1.645 174.469 176.117 -0.005 0.000 1.091 -15 I CA -2.316 58.955 61.300 -0.047 0.000 1.365 -15 I CB -0.489 37.493 38.000 -0.030 0.000 1.427 -15 I HN -0.118 8.093 8.210 0.002 0.000 0.583 -14 P HA 0.093 4.706 4.420 0.032 -0.174 0.267 -14 P C -1.036 176.284 177.300 0.034 0.000 1.328 -14 P CA -0.346 62.762 63.100 0.013 0.000 0.990 -14 P CB -0.753 30.945 31.700 -0.005 0.000 1.168 -13 T N 2.305 116.894 114.554 0.058 0.000 2.793 -13 T HA -0.059 4.317 4.350 0.043 0.000 0.299 -13 T C 1.188 175.932 174.700 0.073 0.000 1.038 -13 T CA -0.958 61.178 62.100 0.059 0.000 0.948 -13 T CB 0.850 69.759 68.868 0.070 0.000 1.231 -13 T HN -0.471 7.814 8.240 0.075 0.000 0.538 -12 T N -0.532 114.065 114.554 0.072 0.000 2.622 -12 T HA -0.356 4.033 4.350 0.065 0.000 0.266 -12 T C 2.285 177.062 174.700 0.128 0.000 1.047 -12 T CA 4.139 66.286 62.100 0.079 0.000 1.159 -12 T CB -0.579 68.326 68.868 0.062 0.000 0.863 -12 T HN 0.108 8.385 8.240 0.062 0.000 0.422 -11 E N 1.415 121.712 120.200 0.163 0.000 2.267 -11 E HA -0.317 4.232 4.350 0.332 0.000 0.197 -11 E C 2.136 178.910 176.600 0.290 0.000 0.998 -11 E CA 3.457 60.026 56.400 0.281 0.000 0.830 -11 E CB -1.013 28.857 29.700 0.284 0.000 0.751 -11 E HN 0.460 8.901 8.360 0.134 0.000 0.491 -10 N N -0.469 118.346 118.700 0.191 0.000 2.381 -10 N HA -0.249 4.590 4.740 0.166 0.000 0.182 -10 N C 0.842 176.429 175.510 0.128 0.000 1.025 -10 N CA 2.657 55.797 53.050 0.149 0.000 0.888 -10 N CB 0.104 38.651 38.487 0.099 0.000 0.965 -10 N HN -0.668 7.642 8.380 0.156 0.163 0.438 -9 L N -2.298 119.008 121.223 0.138 0.000 2.127 -9 L HA -0.242 4.158 4.340 0.101 0.000 0.203 -9 L C 2.061 179.015 176.870 0.140 0.000 1.080 -9 L CA 3.139 58.052 54.840 0.123 0.000 0.768 -9 L CB 0.075 42.201 42.059 0.112 0.000 0.924 -9 L HN 0.135 8.282 8.230 0.150 0.173 0.444 -8 Y N 1.456 121.764 120.300 0.013 0.000 2.145 -8 Y HA -0.327 4.156 4.550 -0.111 0.000 0.286 -8 Y C 1.268 177.049 175.900 -0.200 0.000 1.145 -8 Y CA 2.202 60.241 58.100 -0.102 0.000 1.148 -8 Y CB 0.353 38.756 38.460 -0.096 0.000 0.981 -8 Y HN -0.899 7.476 8.280 0.288 0.078 0.507 -7 F N -1.152 118.651 119.950 -0.246 0.000 2.980 -7 F HA 0.201 4.452 4.527 -0.461 0.000 0.299 -7 F C -1.130 174.568 175.800 -0.169 0.000 1.211 -7 F CA -1.343 56.457 58.000 -0.334 0.000 1.328 -7 F CB -1.094 37.738 39.000 -0.280 0.000 1.154 -7 F HN 0.203 8.604 8.300 0.167 0.000 0.528 -6 Q N 2.346 122.146 119.800 0.001 0.000 2.535 -6 Q HA -0.228 4.334 4.340 0.014 -0.214 0.242 -6 Q C 1.081 177.056 176.000 -0.043 0.000 1.334 -6 Q CA 0.573 56.370 55.803 -0.011 0.000 0.890 -6 Q CB -1.287 27.428 28.738 -0.039 0.000 1.620 -6 Q HN -0.496 7.646 8.270 -0.057 0.094 0.532 -5 G N 2.411 111.180 108.800 -0.051 0.000 2.605 -5 G HA2 -0.235 3.672 3.960 -0.088 0.000 0.215 -5 G HA3 -0.235 3.629 3.960 -0.160 0.000 0.215 -5 G C -1.450 173.386 174.900 -0.107 0.000 1.279 -5 G CA 0.636 45.673 45.100 -0.104 0.000 0.831 -5 G HN 0.163 8.414 8.290 -0.033 0.019 0.560 -4 A N -0.413 122.339 122.820 -0.113 0.000 2.340 -4 A HA 0.029 4.285 4.320 -0.107 0.000 0.268 -4 A C -1.256 176.278 177.584 -0.084 0.000 1.100 -4 A CA -0.340 51.635 52.037 -0.103 0.000 0.803 -4 A CB 0.963 19.896 19.000 -0.111 0.000 1.043 -4 A HN -0.225 7.849 8.150 -0.126 0.000 0.488 -3 M N 0.116 119.664 119.600 -0.088 0.000 2.066 -3 M HA -0.050 4.404 4.480 -0.043 0.000 0.203 -3 M C 1.148 177.433 176.300 -0.025 0.000 1.145 -3 M CA 0.012 55.278 55.300 -0.056 0.000 1.084 -3 M CB 2.403 34.956 32.600 -0.077 0.000 1.177 -3 M HN 0.287 8.512 8.290 -0.108 0.000 0.588 -2 G N -0.269 108.544 108.800 0.022 0.000 2.924 -2 G HA2 -0.154 3.811 3.960 0.008 0.000 0.273 -2 G HA3 -0.154 3.840 3.960 0.057 0.000 0.273 -2 G C -0.944 173.979 174.900 0.039 0.000 0.734 -2 G CA 0.327 45.447 45.100 0.032 0.000 2.065 -2 G HN 0.118 8.319 8.290 0.045 0.115 0.580 2 P HA 0.007 4.167 4.420 -0.432 0.000 0.233 2 P C -0.614 176.367 177.300 -0.532 0.000 1.167 2 P CA 0.234 62.999 63.100 -0.559 0.000 0.770 2 P CB 0.772 32.189 31.700 -0.472 0.000 0.837 3 c N 0.248 118.394 118.600 -0.757 0.000 2.466 3 c HA -0.105 4.159 4.570 -0.509 0.000 0.278 3 c C 1.740 175.667 174.090 -0.271 0.000 1.288 3 c CA 2.330 58.250 56.329 -0.683 0.000 1.722 3 c CB -1.613 40.250 42.510 -1.078 0.000 2.017 3 c HN 0.766 8.295 8.230 -0.947 0.133 0.488 4 R N 0.021 120.360 120.500 -0.268 0.000 2.096 4 R HA -0.342 3.914 4.340 -0.139 0.000 0.240 4 R C 2.014 178.242 176.300 -0.120 0.000 1.139 4 R CA 2.838 58.840 56.100 -0.163 0.000 0.952 4 R CB -0.897 29.307 30.300 -0.159 0.000 0.854 4 R HN -0.417 7.653 8.270 -0.334 0.000 0.436 5 R N -2.449 117.961 120.500 -0.151 0.000 2.092 5 R HA -0.272 4.022 4.340 -0.076 0.000 0.231 5 R C 2.353 178.620 176.300 -0.056 0.000 1.119 5 R CA 3.713 59.743 56.100 -0.117 0.000 0.970 5 R CB -1.131 29.066 30.300 -0.172 0.000 0.864 5 R HN -0.328 7.818 8.270 -0.207 0.000 0.440 6 H N 0.973 120.008 119.070 -0.059 0.000 2.326 6 H HA -0.304 4.266 4.556 0.023 0.000 0.301 6 H C 2.146 177.467 175.328 -0.011 0.000 1.081 6 H CA 3.363 59.418 56.048 0.012 0.000 1.334 6 H CB 0.615 30.446 29.762 0.114 0.000 1.385 6 H HN -0.652 7.497 8.280 -0.089 0.078 0.504 7 L N 0.067 121.347 121.223 0.095 0.000 1.994 7 L HA -0.368 3.943 4.340 -0.048 0.000 0.208 7 L C 1.126 177.980 176.870 -0.027 0.000 1.071 7 L CA 3.526 58.359 54.840 -0.012 0.000 0.745 7 L CB -0.361 41.668 42.059 -0.050 0.000 0.892 7 L HN 0.742 8.895 8.230 0.075 0.123 0.431 8 D N -1.525 118.858 120.400 -0.028 0.000 2.104 8 D HA -0.400 4.216 4.640 -0.040 0.000 0.194 8 D C 2.182 178.477 176.300 -0.008 0.000 0.994 8 D CA 4.222 58.204 54.000 -0.031 0.000 0.830 8 D CB -0.089 40.686 40.800 -0.042 0.000 0.959 8 D HN 0.588 8.818 8.370 -0.035 0.119 0.452 9 S N 0.637 116.348 115.700 0.018 0.000 2.348 9 S HA -0.300 4.189 4.470 0.031 0.000 0.221 9 S C 2.176 176.795 174.600 0.032 0.000 1.033 9 S CA 4.235 62.459 58.200 0.040 0.000 1.010 9 S CB 0.019 63.267 63.200 0.081 0.000 0.891 9 S HN -0.282 8.042 8.310 0.024 0.000 0.442 10 V N 2.233 122.162 119.914 0.026 0.000 2.343 10 V HA -0.422 3.703 4.120 0.007 0.000 0.247 10 V C 1.855 177.929 176.094 -0.033 0.000 1.051 10 V CA 4.297 66.589 62.300 -0.013 0.000 1.036 10 V CB -0.650 31.128 31.823 -0.075 0.000 0.654 10 V HN 0.206 8.423 8.190 0.046 0.000 0.451 11 L N -0.120 121.078 121.223 -0.042 0.000 2.012 11 L HA -0.436 3.869 4.340 -0.057 0.000 0.210 11 L C 2.072 178.930 176.870 -0.021 0.000 1.073 11 L CA 3.540 58.353 54.840 -0.044 0.000 0.748 11 L CB -0.436 41.594 42.059 -0.048 0.000 0.891 11 L HN 0.785 8.859 8.230 -0.040 0.131 0.431 12 Q N -2.861 116.934 119.800 -0.009 0.000 2.079 12 Q HA -0.368 3.973 4.340 0.000 0.000 0.200 12 Q C 2.951 178.961 176.000 0.017 0.000 0.974 12 Q CA 3.099 58.904 55.803 0.003 0.000 0.840 12 Q CB 0.041 28.783 28.738 0.007 0.000 0.898 12 Q HN 0.214 8.364 8.270 -0.009 0.114 0.430 13 Q N -0.897 118.917 119.800 0.024 0.000 2.123 13 Q HA -0.255 4.118 4.340 0.054 0.000 0.199 13 Q C 2.558 178.584 176.000 0.044 0.000 0.966 13 Q CA 3.086 58.916 55.803 0.045 0.000 0.845 13 Q CB 0.454 29.225 28.738 0.054 0.000 0.907 13 Q HN 0.327 8.493 8.270 0.021 0.117 0.439 14 L N -2.954 118.279 121.223 0.016 0.000 2.129 14 L HA -0.349 3.994 4.340 0.005 0.000 0.212 14 L C 0.889 177.772 176.870 0.023 0.000 1.087 14 L CA 3.668 58.511 54.840 0.005 0.000 0.757 14 L CB -0.812 41.231 42.059 -0.028 0.000 0.896 14 L HN 0.628 8.730 8.230 0.002 0.129 0.434 15 Q N -3.362 116.453 119.800 0.024 0.000 2.124 15 Q HA -0.235 4.119 4.340 0.024 0.000 0.202 15 Q C 2.168 178.202 176.000 0.058 0.000 0.977 15 Q CA 2.546 58.368 55.803 0.031 0.000 0.850 15 Q CB -0.102 28.648 28.738 0.021 0.000 0.901 15 Q HN -0.077 8.184 8.270 0.017 0.019 0.429 16 T N 0.311 114.911 114.554 0.075 0.000 3.044 16 T HA 0.008 4.411 4.350 0.089 0.000 0.255 16 T C 1.077 175.918 174.700 0.235 0.000 1.073 16 T CA 2.458 64.623 62.100 0.109 0.000 1.125 16 T CB 0.484 69.399 68.868 0.078 0.000 0.908 16 T HN -0.406 7.762 8.240 0.065 0.111 0.480 17 E N 1.814 122.143 120.200 0.214 0.000 2.403 17 E HA 0.082 4.837 4.350 0.675 0.000 0.187 17 E C 0.416 177.029 176.600 0.021 0.000 1.073 17 E CA 0.029 56.574 56.400 0.241 0.000 0.888 17 E CB -0.883 28.867 29.700 0.083 0.000 1.035 17 E HN 0.604 8.839 8.360 0.128 0.201 0.471 18 V N -0.118 119.868 119.914 0.120 0.000 2.720 18 V HA -0.391 3.718 4.120 -0.018 0.000 0.256 18 V C 1.540 177.646 176.094 0.020 0.000 1.082 18 V CA 2.932 65.255 62.300 0.038 0.000 1.101 18 V CB -1.278 30.585 31.823 0.066 0.000 0.693 18 V HN -0.361 7.836 8.190 0.176 0.099 0.479 19 Y N -0.595 119.712 120.300 0.013 0.000 2.114 19 Y HA -0.386 4.171 4.550 0.011 0.000 0.284 19 Y C 0.582 176.491 175.900 0.015 0.000 1.143 19 Y CA 2.749 60.856 58.100 0.013 0.000 1.135 19 Y CB -1.291 37.176 38.460 0.012 0.000 0.980 19 Y HN -0.681 7.866 8.280 0.515 0.041 0.499 20 R N -1.634 118.166 120.500 -1.167 0.000 2.173 20 R HA -0.067 4.054 4.340 -0.364 0.000 0.208 20 R C 1.969 178.049 176.300 -0.367 0.000 1.035 20 R CA 0.749 56.424 56.100 -0.708 0.000 1.004 20 R CB -0.082 29.626 30.300 -0.986 0.000 0.917 20 R HN -0.614 6.228 8.270 -2.380 0.000 0.462 21 G N -2.306 106.286 108.800 -0.346 0.000 2.985 21 G HA2 0.168 4.099 3.960 -0.115 0.000 0.209 21 G HA3 0.168 4.090 3.960 -0.128 -0.038 0.209 21 G C 0.204 175.055 174.900 -0.082 0.000 1.165 21 G CA -0.326 44.684 45.100 -0.151 0.000 0.776 21 G HN 0.378 8.375 8.290 -0.489 0.000 0.541 22 A N 2.082 124.854 122.820 -0.079 0.000 1.948 22 A HA -0.280 4.031 4.320 -0.015 0.000 0.220 22 A C 0.708 178.283 177.584 -0.016 0.000 1.177 22 A CA 3.062 55.083 52.037 -0.027 0.000 0.636 22 A CB -0.242 18.751 19.000 -0.011 0.000 0.815 22 A HN -0.062 7.948 8.150 -0.122 0.067 0.449 23 Q N -7.546 112.241 119.800 -0.022 0.000 2.217 23 Q HA 0.078 4.420 4.340 0.003 0.000 0.217 23 Q C -0.681 175.322 176.000 0.005 0.000 0.844 23 Q CA 1.127 56.927 55.803 -0.005 0.000 0.957 23 Q CB 0.939 29.674 28.738 -0.006 0.000 1.127 23 Q HN 0.152 8.391 8.270 -0.039 0.008 0.503 24 T N -2.290 112.264 114.554 -0.001 0.000 4.381 24 T HA 0.129 4.541 4.350 0.057 -0.028 0.309 24 T C -1.544 173.182 174.700 0.043 0.000 0.912 24 T CA -0.778 61.340 62.100 0.030 0.000 0.976 24 T CB -0.248 68.629 68.868 0.015 0.000 1.051 24 T HN -0.471 7.626 8.240 -0.023 0.129 0.447 25 L N 4.327 125.564 121.223 0.023 0.000 2.361 25 L HA 0.106 4.458 4.340 0.020 0.000 0.278 25 L C -2.125 174.793 176.870 0.079 0.000 1.113 25 L CA -0.604 54.250 54.840 0.023 0.000 0.849 25 L CB 0.807 42.852 42.059 -0.024 0.000 1.155 25 L HN -0.338 7.897 8.230 0.009 0.000 0.452 26 Y N 7.579 127.875 120.300 -0.007 0.000 2.308 26 Y HA 0.581 5.363 4.550 0.005 -0.229 0.329 26 Y C -1.517 174.362 175.900 -0.035 0.000 1.111 26 Y CA -1.407 56.692 58.100 -0.001 0.000 1.179 26 Y CB 1.741 40.224 38.460 0.040 0.000 1.201 26 Y HN -0.169 8.236 8.280 0.208 0.000 0.483 27 V N 7.193 126.572 119.914 -0.892 0.000 2.531 27 V HA 0.423 4.098 4.120 -0.741 0.000 0.301 27 V C -2.292 173.238 176.094 -0.940 0.000 1.034 27 V CA -3.541 58.274 62.300 -0.809 0.000 0.865 27 V CB 3.274 34.883 31.823 -0.357 0.000 0.995 27 V HN 0.799 8.660 8.190 -0.548 0.000 0.424 28 P HA 0.136 4.487 4.420 -0.116 0.000 0.284 28 P C -2.028 175.229 177.300 -0.070 0.000 1.253 28 P CA -1.240 61.736 63.100 -0.208 0.000 0.800 28 P CB 0.391 32.189 31.700 0.165 0.000 0.961 29 N N 1.920 120.623 118.700 0.006 0.000 2.437 29 N HA 0.274 4.978 4.740 -0.059 0.000 0.259 29 N C -1.036 174.493 175.510 0.033 0.000 0.983 29 N CA -0.606 52.433 53.050 -0.019 0.000 0.937 29 N CB 2.388 40.847 38.487 -0.046 0.000 1.122 29 N HN -0.175 8.238 8.380 0.055 0.000 0.499 30 c N 4.532 123.116 118.600 -0.027 0.000 2.456 30 c HA 0.837 5.553 4.570 -0.009 -0.151 0.325 30 c C -0.724 173.339 174.090 -0.044 0.000 1.217 30 c CA -1.951 54.349 56.329 -0.048 0.000 1.687 30 c CB 1.652 44.078 42.510 -0.139 0.000 2.270 30 c HN 0.642 8.838 8.230 -0.057 0.000 0.499 31 D N 1.596 121.999 120.400 0.005 0.000 2.433 31 D HA 0.105 4.746 4.640 0.002 0.000 0.255 31 D C 1.329 177.636 176.300 0.011 0.000 1.226 31 D CA -1.721 52.294 54.000 0.025 0.000 1.015 31 D CB 2.118 42.967 40.800 0.081 0.000 1.091 31 D HN 0.030 8.425 8.370 0.041 0.000 0.527 32 H N 0.201 119.274 119.070 0.004 0.000 2.496 32 H HA -0.309 4.241 4.556 -0.010 0.000 0.296 32 H C 1.332 176.667 175.328 0.013 0.000 1.107 32 H CA 3.744 59.792 56.048 -0.000 0.000 1.263 32 H CB 0.233 29.995 29.762 -0.001 0.000 1.369 32 H HN 0.396 8.825 8.280 0.248 0.000 0.541 33 R N -3.447 117.142 120.500 0.148 0.000 2.328 33 R HA -0.149 4.268 4.340 0.127 0.000 0.200 33 R C 0.808 177.223 176.300 0.192 0.000 0.983 33 R CA -1.019 55.173 56.100 0.154 0.000 1.062 33 R CB -1.852 28.531 30.300 0.138 0.000 0.956 33 R HN -0.053 8.245 8.270 0.150 0.061 0.479 34 G N -0.673 108.158 108.800 0.051 0.000 2.196 34 G HA2 -0.472 3.401 3.960 -0.146 0.000 0.268 34 G HA3 -0.472 3.490 3.960 -0.124 -0.076 0.268 34 G C -1.864 172.881 174.900 -0.257 0.000 0.975 34 G CA 1.313 46.350 45.100 -0.104 0.000 0.648 34 G HN 0.479 8.592 8.290 0.024 0.191 0.538 35 F N -0.591 119.244 119.950 -0.190 0.000 2.440 35 F HA 0.025 4.282 4.527 -0.450 0.000 0.328 35 F C -1.182 174.467 175.800 -0.250 0.000 1.070 35 F CA -0.983 56.854 58.000 -0.271 0.000 1.011 35 F CB 2.824 41.768 39.000 -0.093 0.000 1.226 35 F HN -0.862 7.510 8.300 0.252 0.079 0.491 36 Y N 0.376 120.787 120.300 0.185 0.000 2.683 36 Y HA 0.208 5.062 4.550 0.062 -0.267 0.355 36 Y C 0.524 176.499 175.900 0.125 0.000 1.199 36 Y CA 0.823 58.991 58.100 0.114 0.000 1.654 36 Y CB -2.047 36.480 38.460 0.112 0.000 1.361 36 Y HN 0.414 8.439 8.280 -0.425 0.000 0.493 37 R N 5.357 125.968 120.500 0.184 0.000 2.052 37 R HA -0.311 4.122 4.340 0.156 0.000 0.224 37 R C 0.059 176.424 176.300 0.108 0.000 1.165 37 R CA 3.460 59.643 56.100 0.139 0.000 0.939 37 R CB 0.355 30.710 30.300 0.092 0.000 0.834 37 R HN -0.224 8.124 8.270 0.130 0.000 0.435 38 K N -4.382 116.061 120.400 0.071 0.000 2.262 38 K HA -0.023 4.450 4.320 0.053 -0.122 0.200 38 K C 0.175 176.778 176.600 0.005 0.000 1.058 38 K CA 0.646 56.957 56.287 0.041 0.000 0.974 38 K CB 0.812 33.326 32.500 0.023 0.000 0.910 38 K HN 0.035 8.323 8.250 0.062 0.000 0.484 39 R N -1.150 119.334 120.500 -0.026 0.000 2.732 39 R HA 0.626 5.011 4.340 -0.192 -0.161 0.278 39 R C -1.792 174.379 176.300 -0.215 0.000 0.976 39 R CA -1.213 54.799 56.100 -0.147 0.000 0.963 39 R CB 3.286 33.505 30.300 -0.136 0.000 1.150 39 R HN -0.266 8.004 8.270 -0.000 0.000 0.478 40 Q N 0.070 119.532 119.800 -0.563 0.000 2.263 40 Q HA 0.405 4.664 4.340 -0.135 0.000 0.266 40 Q C -2.222 172.958 176.000 -1.367 0.000 1.002 40 Q CA -0.951 54.444 55.803 -0.680 0.000 0.790 40 Q CB 3.819 32.133 28.738 -0.708 0.000 1.272 40 Q HN -0.124 7.705 8.270 -0.736 0.000 0.435 41 c N 3.008 121.239 118.600 -0.616 0.000 2.698 41 c HA 0.475 4.548 4.570 -0.828 0.000 0.309 41 c C -1.270 172.864 174.090 0.074 0.000 1.186 41 c CA -1.121 54.916 56.329 -0.486 0.000 1.474 41 c CB 3.842 46.195 42.510 -0.263 0.000 2.020 41 c HN 0.530 8.624 8.230 -0.227 0.000 0.474 42 R N 0.552 121.235 120.500 0.304 0.000 2.428 42 R HA 0.267 4.908 4.340 0.358 -0.086 0.294 42 R C -1.492 174.901 176.300 0.156 0.000 1.000 42 R CA -1.258 55.040 56.100 0.330 0.000 0.960 42 R CB 2.476 33.012 30.300 0.394 0.000 1.076 42 R HN -0.016 8.486 8.270 0.387 0.000 0.475 43 S N 1.799 117.556 115.700 0.096 0.000 2.482 43 S HA 0.213 4.707 4.470 0.041 0.000 0.303 43 S C -1.663 172.957 174.600 0.034 0.000 1.091 43 S CA -0.389 57.837 58.200 0.043 0.000 1.057 43 S CB 2.223 65.427 63.200 0.006 0.000 1.031 43 S HN 0.651 8.964 8.310 0.105 0.060 0.485 44 S N 3.789 119.506 115.700 0.028 0.000 2.557 44 S HA 0.409 5.005 4.470 0.013 -0.119 0.291 44 S C -0.088 174.520 174.600 0.013 0.000 1.116 44 S CA -0.559 57.653 58.200 0.019 0.000 0.992 44 S CB 2.831 66.046 63.200 0.025 0.000 1.028 44 S HN 0.600 8.994 8.310 0.029 -0.067 0.484 45 Q N 4.875 124.680 119.800 0.008 0.000 2.415 45 Q HA -0.085 4.260 4.340 0.007 0.000 0.206 45 Q C 0.089 176.094 176.000 0.009 0.000 0.946 45 Q CA 0.822 56.629 55.803 0.008 0.000 0.951 45 Q CB 0.086 28.829 28.738 0.007 0.000 1.026 45 Q HN 0.799 8.967 8.270 0.006 0.106 0.510 46 G N -0.708 108.098 108.800 0.010 0.000 2.945 46 G HA2 0.231 4.196 3.960 0.009 0.000 0.156 46 G HA3 0.231 4.197 3.960 0.009 0.000 0.156 46 G C 0.233 175.139 174.900 0.011 0.000 1.375 46 G CA -0.606 44.499 45.100 0.010 0.000 1.039 46 G HN -0.364 7.850 8.290 0.011 0.083 0.586 47 Q N -2.274 117.532 119.800 0.010 0.000 2.472 47 Q HA -0.109 4.237 4.340 0.010 0.000 0.208 47 Q C 0.879 176.888 176.000 0.014 0.000 0.958 47 Q CA 1.677 57.487 55.803 0.011 0.000 0.932 47 Q CB -0.163 28.580 28.738 0.009 0.000 1.007 47 Q HN -0.006 8.269 8.270 0.010 0.000 0.508 48 R N -1.303 119.207 120.500 0.017 0.000 2.299 48 R HA -0.017 4.337 4.340 0.023 0.000 0.197 48 R C -0.351 175.967 176.300 0.030 0.000 0.971 48 R CA -0.672 55.442 56.100 0.023 0.000 1.030 48 R CB -0.397 29.917 30.300 0.024 0.000 0.932 48 R HN -0.351 7.864 8.270 0.015 0.064 0.477 49 R N 0.707 121.221 120.500 0.023 0.000 2.902 49 R HA -0.333 4.225 4.340 0.019 -0.206 0.154 49 R C 0.161 176.480 176.300 0.033 0.000 0.422 49 R CA 1.375 57.488 56.100 0.022 0.000 0.570 49 R CB -1.574 28.736 30.300 0.015 0.000 1.534 49 R HN -0.771 7.451 8.270 0.019 0.059 0.500 50 G N 1.940 110.767 108.800 0.046 0.000 2.225 50 G HA2 -0.186 3.941 3.960 0.063 0.000 0.203 50 G HA3 -0.186 3.816 3.960 0.071 0.000 0.203 50 G C -3.486 171.485 174.900 0.118 0.000 1.335 50 G CA -0.352 44.792 45.100 0.073 0.000 1.183 50 G HN -0.320 8.080 8.290 0.044 -0.083 0.488 51 P HA 0.253 4.742 4.420 0.114 0.000 0.296 51 P C -1.132 176.336 177.300 0.281 0.000 1.310 51 P CA -1.389 61.818 63.100 0.178 0.000 0.900 51 P CB 1.532 33.332 31.700 0.166 0.000 1.111 52 c N 1.349 120.037 118.600 0.147 0.000 2.370 52 c HA 0.352 4.908 4.570 -0.213 -0.114 0.354 52 c C -0.440 173.741 174.090 0.151 0.000 1.218 52 c CA -1.430 54.889 56.329 -0.015 0.000 2.154 52 c CB 0.633 43.066 42.510 -0.128 0.000 2.391 52 c HN 0.315 8.603 8.230 0.097 0.000 0.540 53 W N 3.691 125.010 121.300 0.032 0.000 2.882 53 W HA 0.513 5.182 4.660 0.015 0.000 0.345 53 W C -2.101 174.434 176.519 0.027 0.000 1.125 53 W CA -3.058 54.298 57.345 0.019 0.000 1.167 53 W CB 1.395 30.856 29.460 0.002 0.000 1.431 53 W HN 0.645 8.244 8.180 -0.968 0.000 0.543 54 c N 3.711 122.416 118.600 0.176 0.000 2.593 54 c HA 0.575 5.335 4.570 0.009 -0.184 0.409 54 c C -0.609 173.575 174.090 0.156 0.000 1.304 54 c CA 0.009 56.392 56.329 0.089 0.000 2.007 54 c CB -0.678 41.885 42.510 0.088 0.000 2.614 54 c HN 0.623 8.991 8.230 0.230 0.000 0.585 55 V N 2.074 122.046 119.914 0.097 0.000 3.160 55 V HA 1.128 5.519 4.120 0.179 -0.164 0.310 55 V C -1.705 174.458 176.094 0.114 0.000 1.181 55 V CA -3.605 58.779 62.300 0.139 0.000 1.047 55 V CB 3.494 35.394 31.823 0.129 0.000 1.068 55 V HN 1.185 9.268 8.190 0.046 0.134 0.441 56 D N -0.571 119.902 120.400 0.121 0.000 2.451 56 D HA 0.241 4.936 4.640 0.092 0.000 0.259 56 D C 1.437 177.834 176.300 0.160 0.000 1.201 56 D CA -1.124 52.943 54.000 0.112 0.000 1.028 56 D CB 2.098 42.953 40.800 0.091 0.000 1.095 56 D HN -0.059 8.386 8.370 0.125 0.000 0.539 57 R N -4.076 116.508 120.500 0.139 0.000 2.170 57 R HA -0.324 4.267 4.340 0.207 -0.127 0.242 57 R C 0.911 177.434 176.300 0.371 0.000 1.145 57 R CA 2.635 58.848 56.100 0.188 0.000 0.984 57 R CB -0.383 29.939 30.300 0.036 0.000 0.869 57 R HN 0.509 8.834 8.270 0.092 0.000 0.455 58 M N -5.722 114.068 119.600 0.316 0.000 2.506 58 M HA -0.108 4.737 4.480 0.608 0.000 0.260 58 M C 1.014 177.563 176.300 0.416 0.000 1.104 58 M CA 0.564 56.118 55.300 0.423 0.000 1.112 58 M CB 0.436 33.182 32.600 0.244 0.000 1.401 58 M HN -0.519 8.303 8.290 0.206 -0.408 0.473 59 G N -2.573 106.394 108.800 0.279 0.000 2.168 59 G HA2 -0.237 3.777 3.960 0.090 0.000 0.197 59 G HA3 -0.237 3.528 3.960 -0.324 0.000 0.197 59 G C -0.858 174.065 174.900 0.038 0.000 0.997 59 G CA -0.280 44.836 45.100 0.027 0.000 0.658 59 G HN -0.025 8.352 8.290 0.266 0.073 0.513 60 K N 1.342 121.795 120.400 0.089 0.000 2.412 60 K HA -0.018 4.330 4.320 0.045 0.000 0.281 60 K C -0.571 176.111 176.600 0.137 0.000 1.027 60 K CA 0.169 56.504 56.287 0.079 0.000 0.989 60 K CB 1.010 33.551 32.500 0.068 0.000 0.935 60 K HN -0.114 8.522 8.250 0.116 -0.316 0.475 61 S N 4.299 120.088 115.700 0.149 0.000 2.528 61 S HA -0.029 4.858 4.470 0.498 -0.118 0.277 61 S C -0.073 174.602 174.600 0.126 0.000 1.297 61 S CA 0.394 58.740 58.200 0.243 0.000 1.052 61 S CB 0.465 63.642 63.200 -0.037 0.000 0.917 61 S HN 0.100 8.457 8.310 0.077 0.000 0.492 62 L N 5.921 127.244 121.223 0.166 0.000 2.399 62 L HA 0.197 4.575 4.340 0.063 0.000 0.266 62 L C -0.321 176.587 176.870 0.063 0.000 1.114 62 L CA -2.468 52.427 54.840 0.092 0.000 0.804 62 L CB -0.477 41.641 42.059 0.098 0.000 1.146 62 L HN 0.569 8.843 8.230 0.258 0.111 0.451 63 P HA -0.107 4.306 4.420 -0.012 0.000 0.216 63 P C -0.480 176.836 177.300 0.026 0.000 1.153 63 P CA 0.479 63.585 63.100 0.010 0.000 0.848 63 P CB 0.387 32.089 31.700 0.003 0.000 0.787 64 G N -1.402 107.421 108.800 0.039 0.000 2.895 64 G HA2 -0.264 3.727 3.960 0.051 0.000 0.686 64 G HA3 -0.264 3.727 3.960 0.051 0.000 0.686 64 G C -1.816 173.101 174.900 0.028 0.000 1.108 64 G CA -0.701 44.425 45.100 0.044 0.000 0.761 64 G HN -0.411 7.902 8.290 0.039 0.000 0.611 65 S N 2.821 118.537 115.700 0.027 0.000 2.664 65 S HA 0.415 4.894 4.470 0.015 0.000 0.304 65 S C -0.878 173.733 174.600 0.018 0.000 1.099 65 S CA -3.162 55.049 58.200 0.019 0.000 1.003 65 S CB 1.679 64.890 63.200 0.018 0.000 1.092 65 S HN 0.283 8.612 8.310 0.032 0.000 0.525 66 P HA -0.099 4.330 4.420 0.014 0.000 0.221 66 P C -0.918 176.390 177.300 0.013 0.000 1.150 66 P CA 1.355 64.463 63.100 0.013 0.000 0.800 66 P CB 0.070 31.776 31.700 0.009 0.000 0.787 67 D N -4.650 115.758 120.400 0.013 0.000 2.328 67 D HA -0.056 4.591 4.640 0.011 0.000 0.226 67 D C 0.514 176.823 176.300 0.015 0.000 1.066 67 D CA -0.258 53.750 54.000 0.013 0.000 0.861 67 D CB -0.792 40.015 40.800 0.011 0.000 0.912 67 D HN -0.104 8.242 8.370 0.013 0.032 0.521 68 G N 1.011 109.823 108.800 0.019 0.000 3.101 68 G HA2 -0.102 3.922 3.960 0.021 0.000 0.272 68 G HA3 -0.102 3.842 3.960 0.028 0.033 0.272 68 G C -0.862 174.051 174.900 0.022 0.000 0.801 68 G CA -0.634 44.480 45.100 0.023 0.000 1.978 68 G HN -0.473 7.623 8.290 0.020 0.205 0.591 69 N N 3.279 121.989 118.700 0.018 0.000 2.467 69 N HA -0.109 4.642 4.740 0.017 0.000 0.262 69 N C 0.607 176.127 175.510 0.016 0.000 1.234 69 N CA 0.809 53.868 53.050 0.016 0.000 0.952 69 N CB 1.169 39.664 38.487 0.013 0.000 1.158 69 N HN -0.457 7.890 8.380 0.016 0.043 0.463 70 G N 1.549 110.358 108.800 0.015 0.000 2.600 70 G HA2 -0.203 3.763 3.960 0.011 0.000 0.251 70 G HA3 -0.203 3.764 3.960 0.012 0.000 0.251 70 G C -0.166 174.744 174.900 0.016 0.000 1.142 70 G CA -0.276 44.832 45.100 0.013 0.000 0.994 70 G HN 0.226 8.525 8.290 0.015 0.000 0.511 71 S N -0.286 115.426 115.700 0.019 0.000 2.423 71 S HA -0.270 4.218 4.470 0.031 0.000 0.231 71 S C 1.764 176.372 174.600 0.014 0.000 1.014 71 S CA 2.169 60.383 58.200 0.024 0.000 0.965 71 S CB 0.102 63.320 63.200 0.030 0.000 0.785 71 S HN 0.152 8.473 8.310 0.018 0.000 0.495 72 S N 2.766 118.470 115.700 0.008 0.000 2.353 72 S HA -0.237 4.232 4.470 -0.003 0.000 0.222 72 S C 1.750 176.345 174.600 -0.009 0.000 1.035 72 S CA 2.414 60.613 58.200 -0.001 0.000 1.025 72 S CB -0.017 63.183 63.200 -0.001 0.000 0.902 72 S HN -0.005 8.285 8.310 0.009 0.025 0.440 73 S N 1.429 117.126 115.700 -0.005 0.000 2.297 73 S HA -0.048 4.412 4.470 -0.017 0.000 0.200 73 S C -0.656 173.939 174.600 -0.008 0.000 1.011 73 S CA 2.474 60.669 58.200 -0.009 0.000 0.938 73 S CB 0.706 63.905 63.200 -0.002 0.000 0.924 73 S HN -0.429 7.882 8.310 0.000 0.000 0.504 74 c N -2.108 116.494 118.600 0.004 0.000 2.931 74 c HA 0.314 4.891 4.570 0.011 0.000 0.370 74 c C -2.355 171.749 174.090 0.024 0.000 1.071 74 c CA -1.521 54.816 56.329 0.013 0.000 1.266 74 c CB 2.254 44.772 42.510 0.014 0.000 1.691 74 c HN -0.435 7.799 8.230 0.007 0.000 0.511 75 P HA 0.093 4.747 4.420 0.029 -0.216 0.214 75 P C -1.625 175.697 177.300 0.036 0.000 1.163 75 P CA 0.856 63.978 63.100 0.036 0.000 0.881 75 P CB 1.203 32.932 31.700 0.047 0.000 0.775 76 T N -0.422 114.159 114.554 0.046 0.000 2.934 76 T HA 0.149 4.520 4.350 0.034 0.000 0.328 76 T C -0.954 173.774 174.700 0.047 0.000 1.068 76 T CA -0.137 61.988 62.100 0.042 0.000 1.018 76 T CB 0.878 69.772 68.868 0.044 0.000 1.009 76 T HN -0.224 8.051 8.240 0.058 0.000 0.471 77 G N 4.525 113.348 108.800 0.039 0.000 4.003 77 G HA2 -0.020 3.964 3.960 0.042 0.000 0.234 77 G HA3 -0.020 3.968 3.960 0.047 0.000 0.234 77 G C -1.634 173.285 174.900 0.032 0.000 3.841 77 G CA 0.089 45.214 45.100 0.041 0.000 0.584 77 G HN -0.123 8.186 8.290 0.032 0.000 0.240 78 S N 0.244 115.960 115.700 0.026 0.000 2.541 78 S HA 0.261 4.744 4.470 0.022 0.000 0.280 78 S C 0.108 174.719 174.600 0.018 0.000 1.112 78 S CA -0.537 57.675 58.200 0.021 0.000 0.925 78 S CB 2.319 65.530 63.200 0.018 0.000 1.067 78 S HN -0.362 7.964 8.310 0.026 0.000 0.479 79 S N 3.309 119.018 115.700 0.015 0.000 3.965 79 S HA 0.082 4.559 4.470 0.012 0.000 0.195 79 S C 0.330 174.935 174.600 0.009 0.000 1.449 79 S CA -0.337 57.870 58.200 0.011 0.000 0.965 79 S CB -0.810 62.396 63.200 0.009 0.000 1.459 79 S HN 0.533 8.852 8.310 0.015 0.000 0.476 80 G N 0.000 108.806 108.800 0.009 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 80 G CA 0.000 45.105 45.100 0.008 0.000 0.502 80 G HN 0.000 8.249 8.290 0.011 0.048 0.925