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 1ab3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 1 P HA 0.000 4.433 4.420 0.021 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 I N -0.400 120.183 120.570 0.021 0.000 2.170 2 I HA -0.142 4.038 4.170 0.016 0.000 0.208 2 I C 0.843 176.969 176.117 0.015 0.000 1.047 2 I CA 3.013 64.323 61.300 0.018 0.000 1.354 2 I CB 0.152 38.164 38.000 0.019 0.000 1.139 2 I HN 0.141 8.365 8.210 0.024 0.000 0.397 3 T N -4.070 110.493 114.554 0.016 0.000 2.486 3 T HA -0.064 4.295 4.350 0.015 0.000 0.197 3 T C 0.251 174.959 174.700 0.013 0.000 2.015 3 T CA 0.767 62.875 62.100 0.014 0.000 0.919 3 T CB -0.837 68.038 68.868 0.011 0.000 2.371 3 T HN -0.691 7.560 8.240 0.017 0.000 0.342 4 K N 1.123 121.529 120.400 0.010 0.000 2.209 4 K HA -0.113 4.213 4.320 0.009 0.000 0.204 4 K C 1.648 178.253 176.600 0.008 0.000 1.048 4 K CA 2.501 58.793 56.287 0.008 0.000 0.940 4 K CB 0.003 32.506 32.500 0.005 0.000 0.729 4 K HN 0.088 8.344 8.250 0.009 0.000 0.451 5 E N -3.008 117.197 120.200 0.009 0.000 2.445 5 E HA -0.058 4.339 4.350 0.006 -0.043 0.189 5 E C 0.169 176.778 176.600 0.014 0.000 1.069 5 E CA 0.925 57.330 56.400 0.009 0.000 0.871 5 E CB -0.479 29.226 29.700 0.009 0.000 0.991 5 E HN 0.047 8.390 8.360 0.010 0.023 0.481 6 E N -2.607 117.604 120.200 0.017 0.000 2.479 6 E HA 0.013 4.380 4.350 0.029 0.000 0.193 6 E C 0.094 176.710 176.600 0.027 0.000 1.049 6 E CA 0.976 57.391 56.400 0.025 0.000 0.870 6 E CB 0.635 30.351 29.700 0.026 0.000 0.944 6 E HN -0.453 7.700 8.360 0.015 0.216 0.492 7 K N -3.502 116.908 120.400 0.017 0.000 2.585 7 K HA 0.164 4.496 4.320 0.020 0.000 0.210 7 K C 0.655 177.254 176.600 -0.002 0.000 1.294 7 K CA -0.066 56.228 56.287 0.013 0.000 1.025 7 K CB 1.457 33.965 32.500 0.014 0.000 1.076 7 K HN -0.853 7.326 8.250 0.013 0.079 0.613 8 Q N -1.826 117.972 119.800 -0.003 0.000 2.268 8 Q HA -0.290 4.042 4.340 -0.014 0.000 0.210 8 Q C 0.424 176.405 176.000 -0.031 0.000 0.988 8 Q CA 2.639 58.434 55.803 -0.014 0.000 0.883 8 Q CB -0.086 28.646 28.738 -0.010 0.000 0.911 8 Q HN -0.059 8.105 8.270 0.003 0.108 0.430 9 K N -5.520 114.858 120.400 -0.036 0.000 3.315 9 K HA -0.016 4.250 4.320 -0.091 0.000 0.118 9 K C -1.957 174.585 176.600 -0.096 0.000 0.918 9 K CA 0.111 56.350 56.287 -0.080 0.000 0.998 9 K CB 0.459 32.906 32.500 -0.090 0.000 0.629 9 K HN -0.643 7.560 8.250 -0.019 0.035 0.354 10 V N -0.671 119.228 119.914 -0.025 0.000 2.465 10 V HA -0.121 4.041 4.120 0.070 0.000 0.230 10 V C 1.201 177.359 176.094 0.108 0.000 1.084 10 V CA 1.647 63.981 62.300 0.057 0.000 1.092 10 V CB 0.390 32.267 31.823 0.090 0.000 0.730 10 V HN -0.465 7.720 8.190 -0.009 0.000 0.491 11 I N -2.758 117.876 120.570 0.107 0.000 2.429 11 I HA -0.301 4.065 4.170 0.269 -0.034 0.247 11 I C 0.527 176.677 176.117 0.055 0.000 1.099 11 I CA 2.099 63.484 61.300 0.143 0.000 1.422 11 I CB -0.266 37.804 38.000 0.117 0.000 1.112 11 I HN 0.126 8.383 8.210 0.077 0.000 0.430 12 Q N -1.823 117.982 119.800 0.008 0.000 2.268 12 Q HA -0.353 3.977 4.340 -0.016 0.000 0.213 12 Q C 1.414 177.367 176.000 -0.077 0.000 0.995 12 Q CA 2.603 58.388 55.803 -0.030 0.000 0.901 12 Q CB -1.100 27.616 28.738 -0.037 0.000 0.921 12 Q HN 0.045 8.326 8.270 0.018 0.000 0.421 13 E N -2.886 117.225 120.200 -0.148 0.000 2.166 13 E HA -0.062 4.172 4.350 -0.194 0.000 0.192 13 E C 0.383 176.832 176.600 -0.252 0.000 0.967 13 E CA 1.036 57.273 56.400 -0.272 0.000 0.840 13 E CB -0.063 29.355 29.700 -0.470 0.000 0.795 13 E HN 0.095 8.336 8.360 -0.143 0.034 0.470 14 F N -1.483 118.463 119.950 -0.006 0.000 2.138 14 F HA -0.105 4.421 4.527 -0.002 0.000 0.283 14 F C -0.500 175.302 175.800 0.002 0.000 1.100 14 F CA 0.724 58.724 58.000 0.001 0.000 1.189 14 F CB 0.368 39.374 39.000 0.010 0.000 1.060 14 F HN -0.755 7.391 8.300 -0.111 0.087 0.492 15 A N -1.663 121.298 122.820 0.235 0.000 2.484 15 A HA -0.074 4.448 4.320 0.150 -0.112 0.268 15 A C -0.106 177.516 177.584 0.063 0.000 1.114 15 A CA 0.605 52.728 52.037 0.144 0.000 0.780 15 A CB 0.355 19.436 19.000 0.136 0.000 1.061 15 A HN -0.163 8.071 8.150 0.271 0.079 0.505 16 R N 0.590 121.098 120.500 0.013 0.000 2.555 16 R HA -0.002 4.240 4.340 -0.164 0.000 0.272 16 R C -1.344 174.705 176.300 -0.419 0.000 1.089 16 R CA -0.571 55.412 56.100 -0.194 0.000 1.126 16 R CB -0.528 29.622 30.300 -0.250 0.000 1.250 16 R HN 0.307 8.616 8.270 0.066 0.000 0.551 17 F N -1.002 118.968 119.950 0.035 0.000 2.773 17 F HA 0.255 4.795 4.527 0.022 0.000 0.314 17 F C -1.535 174.282 175.800 0.027 0.000 1.160 17 F CA -2.237 55.779 58.000 0.027 0.000 0.920 17 F CB 1.212 40.228 39.000 0.026 0.000 1.323 17 F HN -0.652 7.598 8.300 0.111 0.117 0.457 18 P HA 0.089 4.586 4.420 0.127 0.000 0.242 18 P C -0.913 176.456 177.300 0.114 0.000 1.197 18 P CA 1.263 64.456 63.100 0.156 0.000 0.765 18 P CB 0.204 31.976 31.700 0.121 0.000 0.936 19 G N -2.249 106.633 108.800 0.136 0.000 4.000 19 G HA2 0.083 4.083 3.960 0.066 0.000 0.260 19 G HA3 0.083 4.067 3.960 0.039 0.000 0.260 19 G C -0.799 174.165 174.900 0.107 0.000 1.047 19 G CA 0.077 45.225 45.100 0.080 0.000 0.860 19 G HN -0.142 8.185 8.290 0.225 0.098 0.464 20 D N 0.425 120.931 120.400 0.176 0.000 2.336 20 D HA 0.208 4.931 4.640 0.138 0.000 0.228 20 D C 0.213 176.589 176.300 0.126 0.000 1.120 20 D CA 0.242 54.344 54.000 0.170 0.000 0.839 20 D CB -0.088 40.861 40.800 0.248 0.000 0.932 20 D HN -0.641 7.742 8.370 0.230 0.125 0.509 21 T N -2.010 112.608 114.554 0.106 0.000 3.037 21 T HA 0.015 4.430 4.350 0.108 0.000 0.251 21 T C 0.740 175.476 174.700 0.060 0.000 1.079 21 T CA 0.321 62.476 62.100 0.091 0.000 1.067 21 T CB 0.262 69.182 68.868 0.087 0.000 0.948 21 T HN -0.317 7.865 8.240 0.103 0.119 0.496 22 G N -0.676 108.155 108.800 0.052 0.000 2.939 22 G HA2 0.027 4.003 3.960 0.025 0.000 0.210 22 G HA3 0.027 4.006 3.960 0.031 0.000 0.210 22 G C -0.666 174.251 174.900 0.027 0.000 1.160 22 G CA -0.561 44.558 45.100 0.033 0.000 0.770 22 G HN -0.823 7.471 8.290 0.062 0.033 0.543 23 S N -0.726 114.997 115.700 0.039 0.000 2.589 23 S HA -0.150 4.343 4.470 0.039 0.000 0.256 23 S C 1.232 175.841 174.600 0.014 0.000 1.383 23 S CA 0.053 58.275 58.200 0.037 0.000 0.983 23 S CB 0.966 64.198 63.200 0.054 0.000 0.908 23 S HN -0.600 7.691 8.310 0.055 0.052 0.572 24 T N 2.498 117.063 114.554 0.018 0.000 2.985 24 T HA -0.145 4.194 4.350 -0.018 0.000 0.266 24 T C 1.367 176.047 174.700 -0.033 0.000 1.076 24 T CA 3.210 65.309 62.100 -0.001 0.000 1.135 24 T CB 0.057 68.948 68.868 0.038 0.000 0.890 24 T HN 0.376 8.637 8.240 0.035 0.000 0.480 25 E N 1.972 122.155 120.200 -0.029 0.000 2.015 25 E HA -0.279 4.018 4.350 -0.088 0.000 0.191 25 E C 1.995 178.470 176.600 -0.209 0.000 0.991 25 E CA 3.348 59.695 56.400 -0.088 0.000 0.802 25 E CB -0.317 29.361 29.700 -0.036 0.000 0.759 25 E HN -0.826 7.514 8.360 0.003 0.022 0.447 26 V N -2.231 117.596 119.914 -0.146 0.000 2.453 26 V HA -0.471 3.408 4.120 -0.402 0.000 0.252 26 V C 2.110 178.092 176.094 -0.187 0.000 1.068 26 V CA 3.838 66.028 62.300 -0.183 0.000 1.070 26 V CB -0.913 30.925 31.823 0.024 0.000 0.664 26 V HN 0.189 8.349 8.190 -0.051 0.000 0.461 27 Q N -1.519 118.210 119.800 -0.117 0.000 2.046 27 Q HA -0.318 3.984 4.340 -0.063 0.000 0.200 27 Q C 2.565 178.488 176.000 -0.128 0.000 0.975 27 Q CA 2.905 58.654 55.803 -0.090 0.000 0.836 27 Q CB -0.152 28.550 28.738 -0.060 0.000 0.896 27 Q HN -0.828 7.282 8.270 -0.088 0.106 0.428 28 V N -0.092 119.732 119.914 -0.151 0.000 2.439 28 V HA -0.406 3.804 4.120 -0.105 -0.153 0.253 28 V C 2.268 178.249 176.094 -0.189 0.000 1.074 28 V CA 3.457 65.670 62.300 -0.146 0.000 1.076 28 V CB -1.150 30.592 31.823 -0.135 0.000 0.664 28 V HN -0.182 7.923 8.190 -0.141 0.000 0.461 29 A N -0.596 122.022 122.820 -0.337 0.000 1.873 29 A HA -0.265 3.899 4.320 -0.260 0.000 0.215 29 A C 2.163 179.688 177.584 -0.098 0.000 1.186 29 A CA 3.255 55.083 52.037 -0.347 0.000 0.616 29 A CB -0.370 18.078 19.000 -0.920 0.000 0.823 29 A HN -0.531 7.249 8.150 -0.413 0.122 0.442 30 L N -2.416 118.761 121.223 -0.077 0.000 2.456 30 L HA -0.136 4.220 4.340 0.026 0.000 0.224 30 L C 1.235 178.093 176.870 -0.020 0.000 1.148 30 L CA 2.362 57.196 54.840 -0.011 0.000 0.825 30 L CB -0.794 41.263 42.059 -0.003 0.000 0.937 30 L HN -0.852 7.216 8.230 -0.123 0.088 0.450 31 L N -3.265 117.931 121.223 -0.045 0.000 2.156 31 L HA -0.089 4.231 4.340 -0.033 0.000 0.208 31 L C 1.666 178.523 176.870 -0.021 0.000 1.095 31 L CA 3.141 57.959 54.840 -0.038 0.000 0.770 31 L CB -1.166 40.861 42.059 -0.053 0.000 0.914 31 L HN -0.117 7.940 8.230 -0.074 0.129 0.439 32 T N 0.323 114.869 114.554 -0.014 0.000 2.770 32 T HA -0.337 4.014 4.350 0.001 0.000 0.263 32 T C 1.571 176.280 174.700 0.015 0.000 1.039 32 T CA 4.269 66.373 62.100 0.006 0.000 1.142 32 T CB 0.095 68.976 68.868 0.022 0.000 0.868 32 T HN -0.548 7.546 8.240 -0.025 0.131 0.435 33 L N 0.788 122.026 121.223 0.024 0.000 1.970 33 L HA -0.471 3.889 4.340 0.033 0.000 0.212 33 L C 1.709 178.589 176.870 0.017 0.000 1.071 33 L CA 3.793 58.651 54.840 0.029 0.000 0.751 33 L CB -0.320 41.763 42.059 0.039 0.000 0.889 33 L HN -0.766 7.480 8.230 0.027 0.000 0.432 34 R N -2.836 117.669 120.500 0.008 0.000 2.261 34 R HA -0.355 3.985 4.340 0.001 0.000 0.236 34 R C 1.697 177.987 176.300 -0.017 0.000 1.141 34 R CA 3.005 59.101 56.100 -0.006 0.000 1.001 34 R CB -0.279 30.011 30.300 -0.016 0.000 0.866 34 R HN -0.622 7.653 8.270 0.007 0.000 0.468 35 I N 0.257 120.822 120.570 -0.008 0.000 2.206 35 I HA -0.366 3.793 4.170 -0.018 0.000 0.239 35 I C 1.599 177.716 176.117 0.001 0.000 1.078 35 I CA 2.758 64.053 61.300 -0.009 0.000 1.367 35 I CB 0.334 38.331 38.000 -0.004 0.000 1.078 35 I HN -0.428 7.586 8.210 -0.002 0.195 0.413 36 N N -0.157 118.549 118.700 0.010 0.000 2.120 36 N HA -0.343 4.405 4.740 0.015 0.000 0.188 36 N C 1.845 177.368 175.510 0.022 0.000 1.024 36 N CA 3.629 56.688 53.050 0.016 0.000 0.852 36 N CB 0.036 38.534 38.487 0.019 0.000 1.003 36 N HN -0.368 8.018 8.380 0.011 0.000 0.424 37 R N -2.175 118.341 120.500 0.027 0.000 2.325 37 R HA -0.054 4.318 4.340 0.053 0.000 0.214 37 R C 0.299 176.639 176.300 0.066 0.000 0.961 37 R CA 0.695 56.827 56.100 0.054 0.000 1.086 37 R CB -0.348 29.990 30.300 0.063 0.000 1.037 37 R HN -0.269 8.014 8.270 0.021 0.000 0.493 38 L N -0.301 120.925 121.223 0.005 0.000 2.253 38 L HA 0.137 4.345 4.340 -0.220 0.000 0.205 38 L C 1.704 178.588 176.870 0.025 0.000 1.078 38 L CA 2.427 57.229 54.840 -0.064 0.000 0.805 38 L CB 0.146 42.167 42.059 -0.064 0.000 0.963 38 L HN -0.308 7.692 8.230 0.006 0.234 0.459 39 S N 0.058 115.782 115.700 0.039 0.000 2.436 39 S HA -0.172 4.338 4.470 0.065 0.000 0.228 39 S C 1.177 175.815 174.600 0.064 0.000 1.014 39 S CA 2.439 60.671 58.200 0.054 0.000 0.950 39 S CB -0.041 63.179 63.200 0.033 0.000 0.784 39 S HN -0.564 7.762 8.310 0.026 0.000 0.504 40 E N -0.744 119.492 120.200 0.060 0.000 2.368 40 E HA 0.046 4.407 4.350 0.018 0.000 0.188 40 E C 0.266 176.872 176.600 0.010 0.000 1.061 40 E CA -0.038 56.380 56.400 0.029 0.000 0.933 40 E CB -0.147 29.559 29.700 0.010 0.000 1.091 40 E HN -0.513 7.860 8.360 0.061 0.023 0.458 41 H N -0.437 118.578 119.070 -0.092 0.000 2.266 41 H HA -0.217 4.129 4.556 -0.351 0.000 0.308 41 H C 1.212 176.418 175.328 -0.204 0.000 1.057 41 H CA 3.440 59.369 56.048 -0.198 0.000 1.330 41 H CB 0.693 30.428 29.762 -0.045 0.000 1.400 41 H HN -0.737 7.529 8.280 0.174 0.119 0.503 42 L N -5.050 116.234 121.223 0.102 0.000 2.622 42 L HA -0.130 4.286 4.340 0.126 0.000 0.233 42 L C 0.526 177.412 176.870 0.027 0.000 1.156 42 L CA 1.609 56.502 54.840 0.088 0.000 0.866 42 L CB -0.607 41.529 42.059 0.127 0.000 0.980 42 L HN 0.123 8.473 8.230 0.199 0.000 0.448 43 K N -1.951 118.445 120.400 -0.008 0.000 2.504 43 K HA -0.068 4.256 4.320 0.007 0.000 0.199 43 K C -1.130 175.444 176.600 -0.044 0.000 1.028 43 K CA 0.655 56.935 56.287 -0.012 0.000 1.164 43 K CB -0.781 31.717 32.500 -0.004 0.000 0.877 43 K HN -0.145 7.994 8.250 -0.011 0.105 0.508 44 V N -2.829 117.038 119.914 -0.078 0.000 3.062 44 V HA -0.042 4.050 4.120 -0.047 0.000 0.231 44 V C 0.475 176.545 176.094 -0.040 0.000 1.632 44 V CA 0.909 63.158 62.300 -0.085 0.000 1.115 44 V CB 2.006 33.740 31.823 -0.149 0.000 1.041 44 V HN -0.597 7.414 8.190 -0.083 0.129 0.443 45 H N 2.521 121.529 119.070 -0.103 0.000 2.572 45 H HA -0.119 4.358 4.556 -0.132 0.000 0.390 45 H C -0.742 174.531 175.328 -0.093 0.000 1.911 45 H CA 1.849 57.824 56.048 -0.122 0.000 1.451 45 H CB 0.510 30.182 29.762 -0.150 0.000 1.568 45 H HN -0.389 7.767 8.280 -0.207 0.000 0.566 46 K N -2.952 117.467 120.400 0.031 0.000 3.315 46 K HA 0.137 4.431 4.320 -0.042 0.000 0.118 46 K C -1.353 175.182 176.600 -0.108 0.000 0.918 46 K CA 0.121 56.383 56.287 -0.040 0.000 0.998 46 K CB -0.923 31.568 32.500 -0.015 0.000 0.629 46 K HN 0.390 8.627 8.250 -0.023 0.000 0.354 47 K N -1.659 118.627 120.400 -0.192 0.000 2.197 47 K HA 0.074 4.251 4.320 -0.239 0.000 0.256 47 K C -2.245 174.199 176.600 -0.260 0.000 1.774 47 K CA 0.350 56.510 56.287 -0.212 0.000 0.780 47 K CB -0.982 31.443 32.500 -0.126 0.000 1.398 47 K HN -0.407 7.712 8.250 -0.219 0.000 0.381 48 D N 0.150 120.346 120.400 -0.340 0.000 4.135 48 D HA -0.056 4.484 4.640 -0.167 0.000 0.227 48 D C -1.059 175.129 176.300 -0.185 0.000 1.501 48 D CA 0.054 53.899 54.000 -0.258 0.000 1.027 48 D CB 0.281 40.855 40.800 -0.376 0.000 1.320 48 D HN -0.102 7.983 8.370 -0.475 0.000 0.855 49 H N -0.401 118.656 119.070 -0.022 0.000 2.411 49 H HA -0.122 4.417 4.556 -0.028 0.000 0.386 49 H C 1.076 176.447 175.328 0.071 0.000 2.052 49 H CA 1.189 57.239 56.048 0.003 0.000 1.421 49 H CB 0.537 30.311 29.762 0.021 0.000 1.571 49 H HN -0.149 8.001 8.280 -0.216 0.000 0.537 50 H N -4.561 114.574 119.070 0.108 0.000 2.992 50 H HA -0.285 4.299 4.556 0.046 0.000 0.266 50 H C -0.725 174.570 175.328 -0.055 0.000 1.200 50 H CA 0.526 56.592 56.048 0.029 0.000 1.135 50 H CB -0.475 29.306 29.762 0.030 0.000 1.282 50 H HN 0.519 8.880 8.280 0.134 0.000 0.351 51 S N -1.251 114.380 115.700 -0.114 0.000 2.775 51 S HA -0.200 4.220 4.470 -0.083 0.000 0.250 51 S C 0.093 174.466 174.600 -0.378 0.000 1.391 51 S CA 1.504 59.515 58.200 -0.315 0.000 0.972 51 S CB 1.016 63.882 63.200 -0.555 0.000 0.963 51 S HN -0.406 7.806 8.310 -0.091 0.043 0.570 52 H N -5.271 113.841 119.070 0.070 0.000 2.958 52 H HA -0.420 4.125 4.556 -0.018 0.000 0.274 52 H C -0.227 175.122 175.328 0.034 0.000 1.184 52 H CA 0.482 56.543 56.048 0.022 0.000 1.143 52 H CB -1.429 28.345 29.762 0.020 0.000 1.297 52 H HN 0.367 8.475 8.280 -0.287 0.000 0.356 53 R N 1.556 122.112 120.500 0.094 0.000 2.816 53 R HA -0.351 4.054 4.340 0.109 0.000 0.344 53 R C 0.450 176.787 176.300 0.062 0.000 1.065 53 R CA 1.507 57.658 56.100 0.084 0.000 0.995 53 R CB -1.597 28.740 30.300 0.061 0.000 0.984 53 R HN -0.077 8.185 8.270 0.050 0.038 0.435 54 G N 2.673 111.513 108.800 0.067 0.000 2.296 54 G HA2 -0.330 3.652 3.960 0.035 0.000 0.282 54 G HA3 -0.330 3.646 3.960 0.027 0.000 0.282 54 G C 0.022 174.936 174.900 0.023 0.000 1.014 54 G CA 0.805 45.927 45.100 0.037 0.000 0.812 54 G HN 0.153 8.495 8.290 0.088 0.000 0.508 55 L N -1.838 119.406 121.223 0.036 0.000 2.779 55 L HA 0.109 4.443 4.340 -0.011 0.000 0.239 55 L C -0.028 176.843 176.870 0.002 0.000 1.245 55 L CA 0.005 54.849 54.840 0.006 0.000 1.064 55 L CB -0.260 41.792 42.059 -0.011 0.000 1.350 55 L HN -0.574 7.518 8.230 0.070 0.180 0.455 56 L N -1.819 119.404 121.223 -0.000 0.000 2.445 56 L HA -0.003 4.324 4.340 -0.022 0.000 0.207 56 L C 1.500 178.354 176.870 -0.026 0.000 1.053 56 L CA 1.321 56.151 54.840 -0.016 0.000 0.841 56 L CB 0.296 42.346 42.059 -0.016 0.000 1.074 56 L HN -0.492 7.624 8.230 0.006 0.118 0.479 57 M N 0.440 120.024 119.600 -0.027 0.000 2.192 57 M HA -0.530 3.922 4.480 -0.046 0.000 0.259 57 M C 1.436 177.708 176.300 -0.046 0.000 1.071 57 M CA 3.584 58.859 55.300 -0.041 0.000 1.082 57 M CB 0.046 32.619 32.600 -0.044 0.000 1.373 57 M HN -0.412 7.867 8.290 -0.018 0.000 0.408 58 M N -2.476 117.101 119.600 -0.038 0.000 2.065 58 M HA -0.411 4.043 4.480 -0.044 0.000 0.259 58 M C 2.375 178.654 176.300 -0.035 0.000 1.069 58 M CA 3.839 59.116 55.300 -0.038 0.000 1.110 58 M CB -0.568 32.013 32.600 -0.032 0.000 1.328 58 M HN -0.309 7.935 8.290 -0.032 0.028 0.405 59 V N 0.240 120.135 119.914 -0.031 0.000 2.295 59 V HA -0.430 3.676 4.120 -0.022 0.000 0.246 59 V C 1.707 177.784 176.094 -0.029 0.000 1.049 59 V CA 3.105 65.389 62.300 -0.027 0.000 1.024 59 V CB -1.062 30.745 31.823 -0.027 0.000 0.648 59 V HN -0.205 7.893 8.190 -0.030 0.074 0.447 60 G N -5.020 103.759 108.800 -0.035 0.000 2.625 60 G HA2 -0.211 3.731 3.960 -0.030 0.000 0.214 60 G HA3 -0.211 3.724 3.960 -0.042 0.000 0.214 60 G C -0.177 174.692 174.900 -0.051 0.000 1.132 60 G CA 0.796 45.873 45.100 -0.039 0.000 0.782 60 G HN -0.486 7.782 8.290 -0.036 0.000 0.538 61 Q N -1.348 118.420 119.800 -0.054 0.000 2.228 61 Q HA -0.009 4.277 4.340 -0.090 0.000 0.211 61 Q C -0.440 175.533 176.000 -0.044 0.000 0.890 61 Q CA 0.313 56.075 55.803 -0.068 0.000 0.953 61 Q CB -0.043 28.651 28.738 -0.074 0.000 1.053 61 Q HN -0.588 7.428 8.270 -0.047 0.226 0.471 62 R N -2.537 117.947 120.500 -0.026 0.000 2.880 62 R HA 0.086 4.428 4.340 0.004 0.000 0.156 62 R C 2.312 178.617 176.300 0.009 0.000 0.884 62 R CA 1.105 57.202 56.100 -0.004 0.000 1.623 62 R CB 1.299 31.596 30.300 -0.005 0.000 1.687 62 R HN -0.560 7.573 8.270 -0.028 0.120 0.538 63 R N -0.326 120.173 120.500 -0.001 0.000 2.293 63 R HA -0.152 4.196 4.340 0.012 0.000 0.219 63 R C 0.385 176.688 176.300 0.005 0.000 1.091 63 R CA 2.372 58.474 56.100 0.004 0.000 1.004 63 R CB 0.019 30.316 30.300 -0.005 0.000 0.865 63 R HN -0.512 7.752 8.270 -0.010 0.000 0.469 64 R N -4.637 115.862 120.500 -0.000 0.000 2.521 64 R HA 0.177 4.512 4.340 -0.009 0.000 0.436 64 R C -0.593 175.708 176.300 0.002 0.000 0.917 64 R CA -0.633 55.464 56.100 -0.004 0.000 1.080 64 R CB -0.397 29.899 30.300 -0.006 0.000 1.530 64 R HN -0.359 7.839 8.270 -0.005 0.069 0.596 65 L N 1.630 122.861 121.223 0.014 0.000 2.187 65 L HA -0.275 4.073 4.340 0.014 0.000 0.213 65 L C 0.646 177.539 176.870 0.039 0.000 1.100 65 L CA 3.159 58.018 54.840 0.031 0.000 0.765 65 L CB 0.137 42.224 42.059 0.046 0.000 0.904 65 L HN -0.716 7.425 8.230 0.021 0.102 0.437 66 L N -7.312 113.888 121.223 -0.039 0.000 2.131 66 L HA -0.293 3.988 4.340 -0.206 -0.065 0.210 66 L C 1.267 178.056 176.870 -0.134 0.000 1.092 66 L CA 2.703 57.401 54.840 -0.235 0.000 0.759 66 L CB -1.313 40.370 42.059 -0.626 0.000 0.903 66 L HN -0.144 8.042 8.230 -0.026 0.028 0.435 67 R N -4.024 116.449 120.500 -0.045 0.000 2.249 67 R HA -0.340 3.973 4.340 -0.046 0.000 0.230 67 R C 1.341 177.700 176.300 0.099 0.000 1.121 67 R CA 2.938 59.046 56.100 0.013 0.000 0.997 67 R CB -0.229 30.105 30.300 0.057 0.000 0.867 67 R HN -0.382 7.732 8.270 -0.036 0.135 0.465 68 Y N -1.633 118.629 120.300 -0.064 0.000 2.687 68 Y HA -0.013 4.516 4.550 -0.036 0.000 0.246 68 Y C 1.572 177.452 175.900 -0.032 0.000 1.061 68 Y CA 2.851 60.928 58.100 -0.040 0.000 1.400 68 Y CB 1.389 39.832 38.460 -0.027 0.000 1.325 68 Y HN -0.521 7.673 8.280 0.169 0.187 0.498 69 L N -0.600 120.719 121.223 0.160 0.000 1.961 69 L HA -0.324 4.059 4.340 0.071 0.000 0.210 69 L C 2.008 178.902 176.870 0.039 0.000 1.072 69 L CA 3.516 58.410 54.840 0.089 0.000 0.749 69 L CB 0.085 42.213 42.059 0.116 0.000 0.889 69 L HN -0.444 7.921 8.230 0.225 0.000 0.432 70 Q N -1.733 118.079 119.800 0.019 0.000 2.268 70 Q HA -0.369 4.211 4.340 0.099 -0.181 0.210 70 Q C 2.705 178.651 176.000 -0.089 0.000 0.988 70 Q CA 2.764 58.531 55.803 -0.060 0.000 0.883 70 Q CB -0.762 27.650 28.738 -0.543 0.000 0.911 70 Q HN -0.041 8.251 8.270 0.036 0.000 0.430 71 R N -1.123 119.319 120.500 -0.097 0.000 2.090 71 R HA -0.119 4.162 4.340 -0.099 0.000 0.228 71 R C 1.645 177.896 176.300 -0.083 0.000 1.110 71 R CA 1.990 58.030 56.100 -0.099 0.000 0.973 71 R CB -0.157 30.072 30.300 -0.119 0.000 0.869 71 R HN -0.252 7.843 8.270 -0.081 0.127 0.440 72 E N -2.627 117.525 120.200 -0.080 0.000 2.403 72 E HA 0.029 4.335 4.350 -0.074 0.000 0.187 72 E C -1.397 175.189 176.600 -0.022 0.000 1.073 72 E CA 0.245 56.605 56.400 -0.066 0.000 0.888 72 E CB 0.041 29.690 29.700 -0.084 0.000 1.035 72 E HN -0.650 7.567 8.360 -0.077 0.097 0.471 73 D N -2.292 118.104 120.400 -0.006 0.000 2.141 73 D HA 0.111 4.761 4.640 0.017 0.000 0.146 73 D C -2.226 174.107 176.300 0.055 0.000 1.035 73 D CA -0.132 53.883 54.000 0.024 0.000 0.976 73 D CB 2.120 42.941 40.800 0.034 0.000 3.523 73 D HN -0.767 7.375 8.370 -0.018 0.218 0.515 74 P HA 0.173 4.668 4.420 0.125 0.000 0.224 74 P C -0.501 176.877 177.300 0.130 0.000 1.157 74 P CA 1.169 64.330 63.100 0.102 0.000 0.799 74 P CB 0.659 32.398 31.700 0.066 0.000 0.809 75 E N -2.010 118.240 120.200 0.084 0.000 2.076 75 E HA -0.251 4.134 4.350 0.058 0.000 0.190 75 E C 1.850 178.495 176.600 0.075 0.000 0.979 75 E CA 1.816 58.255 56.400 0.065 0.000 0.807 75 E CB -0.714 29.011 29.700 0.042 0.000 0.761 75 E HN 0.150 8.519 8.360 0.064 0.029 0.454 76 R N -1.201 119.351 120.500 0.087 0.000 2.241 76 R HA -0.243 4.138 4.340 0.067 0.000 0.224 76 R C 1.190 177.576 176.300 0.144 0.000 1.101 76 R CA 1.511 57.666 56.100 0.092 0.000 0.995 76 R CB -0.846 29.506 30.300 0.085 0.000 0.870 76 R HN 0.013 8.331 8.270 0.079 0.000 0.463 77 Y N -0.514 119.796 120.300 0.016 0.000 2.740 77 Y HA -0.088 4.472 4.550 0.018 0.000 0.356 77 Y C -1.391 174.519 175.900 0.016 0.000 1.101 77 Y CA -1.117 56.993 58.100 0.016 0.000 1.477 77 Y CB -1.086 37.383 38.460 0.014 0.000 1.296 77 Y HN -0.678 7.554 8.280 0.231 0.187 0.507 78 R N -3.116 117.311 120.500 -0.121 0.000 2.493 78 R HA 0.113 4.262 4.340 -0.318 0.000 0.404 78 R C -1.982 174.268 176.300 -0.085 0.000 0.834 78 R CA -0.226 55.767 56.100 -0.178 0.000 1.056 78 R CB -0.005 30.233 30.300 -0.104 0.000 1.620 78 R HN -0.796 7.352 8.270 -0.010 0.116 0.570 79 A N 0.024 122.816 122.820 -0.047 0.000 1.948 79 A HA 0.202 4.516 4.320 -0.009 0.000 0.197 79 A C -0.032 177.565 177.584 0.022 0.000 1.911 79 A CA 0.388 52.424 52.037 -0.002 0.000 1.011 79 A CB 1.462 20.477 19.000 0.025 0.000 1.119 79 A HN -0.445 7.679 8.150 -0.044 0.000 0.621 80 L N -1.257 119.990 121.223 0.040 0.000 2.622 80 L HA -0.292 4.125 4.340 0.129 0.000 0.233 80 L C 1.143 178.031 176.870 0.031 0.000 1.156 80 L CA 2.048 56.927 54.840 0.065 0.000 0.866 80 L CB -0.704 41.374 42.059 0.030 0.000 0.980 80 L HN 0.113 8.366 8.230 0.038 0.000 0.448 81 I N -4.024 116.533 120.570 -0.022 0.000 2.439 81 I HA -0.281 3.876 4.170 -0.020 0.000 0.251 81 I C 0.551 176.651 176.117 -0.029 0.000 1.139 81 I CA 2.028 63.292 61.300 -0.060 0.000 1.438 81 I CB 0.199 38.062 38.000 -0.227 0.000 1.085 81 I HN -0.558 7.624 8.210 -0.043 0.003 0.427 82 E N -0.636 119.553 120.200 -0.018 0.000 2.479 82 E HA -0.068 4.277 4.350 -0.008 0.000 0.193 82 E C 0.317 176.942 176.600 0.041 0.000 1.049 82 E CA 0.979 57.379 56.400 0.000 0.000 0.870 82 E CB -0.321 29.371 29.700 -0.012 0.000 0.944 82 E HN -0.407 7.926 8.360 -0.023 0.014 0.492 83 K N -2.085 118.368 120.400 0.088 0.000 2.792 83 K HA 0.210 4.601 4.320 0.119 0.000 0.207 83 K C -1.042 175.715 176.600 0.262 0.000 1.103 83 K CA -0.498 55.893 56.287 0.174 0.000 1.048 83 K CB 0.740 33.384 32.500 0.240 0.000 0.777 83 K HN -0.801 7.292 8.250 0.079 0.204 0.468 84 L N -4.564 116.741 121.223 0.136 0.000 2.230 84 L HA 0.221 4.655 4.340 0.157 0.000 0.164 84 L C -0.877 176.028 176.870 0.058 0.000 1.237 84 L CA 0.038 54.934 54.840 0.093 0.000 1.030 84 L CB 2.794 44.852 42.059 -0.002 0.000 2.103 84 L HN -0.744 7.539 8.230 0.088 0.000 0.490 85 G N -2.530 106.293 108.800 0.038 0.000 2.519 85 G HA2 -0.128 3.849 3.960 0.028 0.000 0.229 85 G HA3 -0.128 3.850 3.960 0.028 0.000 0.229 85 G C -0.959 173.956 174.900 0.026 0.000 1.333 85 G CA -0.239 44.879 45.100 0.029 0.000 0.939 85 G HN -0.540 7.771 8.290 0.034 0.000 0.501 86 I N -1.095 119.492 120.570 0.028 0.000 3.233 86 I HA 0.088 4.290 4.170 0.054 0.000 0.228 86 I C -1.045 175.098 176.117 0.043 0.000 1.039 86 I CA 0.110 61.438 61.300 0.047 0.000 1.455 86 I CB 0.903 38.937 38.000 0.058 0.000 1.311 86 I HN -0.552 7.671 8.210 0.022 0.000 0.437 87 R N -0.093 120.424 120.500 0.029 0.000 1.222 87 R HA 0.118 4.481 4.340 0.038 0.000 0.089 87 R C 0.833 177.140 176.300 0.012 0.000 1.314 87 R CA -0.258 55.858 56.100 0.026 0.000 2.025 87 R CB 0.046 30.358 30.300 0.019 0.000 0.991 87 R HN -0.038 8.237 8.270 0.008 0.000 0.686 88 G N 0.000 108.802 108.800 0.003 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 88 G CA 0.000 45.101 45.100 0.002 0.000 0.502 88 G HN 0.000 8.290 8.290 -0.000 0.000 0.925