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 1wr1_16_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.486 4.480 0.011 0.000 0.000 1 M C 0.000 176.290 176.300 -0.017 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 32.603 32.600 0.005 0.000 0.000 2 Q N 1.591 121.382 119.800 -0.015 0.000 2.544 2 Q HA 0.844 5.235 4.340 -0.083 -0.101 0.291 2 Q C -2.079 173.906 176.000 -0.024 0.000 1.068 2 Q CA -1.654 54.112 55.803 -0.061 0.000 0.785 2 Q CB 4.139 32.806 28.738 -0.119 0.000 1.481 2 Q HN -0.017 8.261 8.270 0.014 0.000 0.430 3 I N -7.385 113.135 120.570 -0.082 0.000 3.191 3 I HA 0.489 4.768 4.170 0.183 0.000 0.313 3 I C -2.578 173.497 176.117 -0.070 0.000 1.193 3 I CA -0.900 60.413 61.300 0.021 0.000 0.968 3 I CB 4.347 42.336 38.000 -0.018 0.000 1.262 3 I HN 0.567 8.668 8.210 -0.181 0.000 0.456 4 F N -1.161 118.738 119.950 -0.085 0.000 2.577 4 F HA 0.674 5.288 4.527 -0.069 -0.128 0.318 4 F C -0.986 174.756 175.800 -0.098 0.000 1.065 4 F CA -1.895 56.057 58.000 -0.080 0.000 0.929 4 F CB 4.009 42.967 39.000 -0.071 0.000 1.237 4 F HN 0.622 9.116 8.300 0.324 0.000 0.468 5 V N -0.501 119.459 119.914 0.076 0.000 2.623 5 V HA 0.299 4.477 4.120 -0.022 -0.071 0.304 5 V C -1.574 174.472 176.094 -0.080 0.000 1.054 5 V CA -0.824 61.466 62.300 -0.017 0.000 0.882 5 V CB 3.183 34.989 31.823 -0.028 0.000 1.002 5 V HN 0.823 8.945 8.190 0.082 0.117 0.424 6 K N 7.033 127.297 120.400 -0.226 0.000 2.358 6 K HA 0.862 5.264 4.320 -0.214 -0.210 0.260 6 K C 0.377 176.781 176.600 -0.326 0.000 0.956 6 K CA -2.522 53.534 56.287 -0.385 0.000 0.834 6 K CB 3.402 35.454 32.500 -0.746 0.000 1.102 6 K HN 0.817 8.795 8.250 -0.250 0.122 0.431 7 T N 2.652 117.118 114.554 -0.146 0.000 2.802 7 T HA 0.130 4.613 4.350 -0.018 -0.144 0.305 7 T C 1.173 175.878 174.700 0.009 0.000 1.053 7 T CA -0.027 62.046 62.100 -0.046 0.000 1.058 7 T CB 1.260 70.115 68.868 -0.023 0.000 0.988 7 T HN 0.620 8.787 8.240 -0.121 0.000 0.539 8 L N -0.057 121.200 121.223 0.057 0.000 2.141 8 L HA -0.207 4.209 4.340 0.126 0.000 0.209 8 L C 1.785 178.683 176.870 0.046 0.000 1.094 8 L CA 2.650 57.536 54.840 0.077 0.000 0.763 8 L CB -0.322 41.773 42.059 0.059 0.000 0.908 8 L HN 0.754 9.011 8.230 0.045 0.000 0.437 9 T N -3.215 111.353 114.554 0.024 0.000 2.777 9 T HA -0.192 4.168 4.350 0.017 0.000 0.266 9 T C 0.908 175.615 174.700 0.011 0.000 1.040 9 T CA 1.896 64.005 62.100 0.015 0.000 1.141 9 T CB 0.220 69.093 68.868 0.007 0.000 0.868 9 T HN -0.491 7.742 8.240 0.019 0.018 0.444 10 G N 0.640 109.440 108.800 0.000 0.000 2.507 10 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.205 10 G HA3 -0.241 3.720 3.960 0.002 0.000 0.205 10 G C -1.749 173.137 174.900 -0.024 0.000 0.996 10 G CA -0.428 44.667 45.100 -0.008 0.000 0.776 10 G HN -0.114 8.172 8.290 -0.007 0.000 0.532 11 K N 1.695 122.078 120.400 -0.029 0.000 2.276 11 K HA 0.140 4.450 4.320 -0.017 0.000 0.283 11 K C -1.110 175.464 176.600 -0.044 0.000 1.044 11 K CA -1.566 54.705 56.287 -0.027 0.000 0.944 11 K CB 0.759 33.247 32.500 -0.020 0.000 1.012 11 K HN -0.229 8.004 8.250 -0.028 0.000 0.472 12 T N 8.437 122.979 114.554 -0.021 0.000 2.743 12 T HA 0.216 4.684 4.350 -0.033 -0.138 0.292 12 T C -0.850 173.867 174.700 0.027 0.000 0.972 12 T CA -0.455 61.646 62.100 0.003 0.000 0.967 12 T CB 0.353 69.246 68.868 0.041 0.000 0.926 12 T HN 0.136 8.371 8.240 -0.007 0.000 0.459 13 I N 7.502 128.077 120.570 0.009 0.000 2.713 13 I HA 0.312 4.463 4.170 -0.032 0.000 0.300 13 I C -0.667 175.415 176.117 -0.058 0.000 1.009 13 I CA -2.264 59.021 61.300 -0.025 0.000 1.305 13 I CB 0.883 38.857 38.000 -0.044 0.000 1.430 13 I HN 1.022 9.120 8.210 -0.005 0.109 0.546 14 T N 4.331 118.768 114.554 -0.195 0.000 2.881 14 T HA 0.574 4.671 4.350 -0.661 -0.144 0.290 14 T C -0.898 173.604 174.700 -0.330 0.000 1.000 14 T CA -0.771 61.035 62.100 -0.489 0.000 0.978 14 T CB 1.891 70.339 68.868 -0.701 0.000 0.997 14 T HN -0.099 8.053 8.240 -0.147 0.000 0.443 15 L N 2.205 123.234 121.223 -0.323 0.000 2.350 15 L HA 0.480 4.724 4.340 -0.159 0.000 0.260 15 L C -2.356 174.410 176.870 -0.174 0.000 1.015 15 L CA -1.108 53.618 54.840 -0.191 0.000 0.821 15 L CB 4.422 46.404 42.059 -0.127 0.000 1.370 15 L HN 0.879 8.857 8.230 -0.420 0.000 0.416 16 E N 2.470 122.602 120.200 -0.114 0.000 2.149 16 E HA 0.326 4.740 4.350 -0.092 -0.119 0.255 16 E C -1.589 174.978 176.600 -0.055 0.000 0.888 16 E CA -1.402 54.947 56.400 -0.085 0.000 0.742 16 E CB 0.957 30.613 29.700 -0.074 0.000 1.164 16 E HN 0.355 8.656 8.360 -0.099 0.000 0.422 17 V N -0.383 119.504 119.914 -0.045 0.000 3.164 17 V HA 0.700 4.885 4.120 -0.023 -0.079 0.313 17 V C -1.062 175.024 176.094 -0.015 0.000 1.188 17 V CA -3.606 58.678 62.300 -0.026 0.000 1.058 17 V CB 2.887 34.697 31.823 -0.023 0.000 1.110 17 V HN 0.137 8.296 8.190 -0.050 0.000 0.453 18 E N -0.132 120.065 120.200 -0.005 0.000 2.264 18 E HA 0.367 4.719 4.350 0.002 0.000 0.260 18 E C 0.724 177.331 176.600 0.011 0.000 0.961 18 E CA -2.149 54.253 56.400 0.003 0.000 0.834 18 E CB 2.510 32.212 29.700 0.003 0.000 1.230 18 E HN 0.254 8.976 8.360 -0.004 -0.364 0.412 19 S N 0.993 116.703 115.700 0.016 0.000 2.440 19 S HA -0.297 4.192 4.470 0.032 0.000 0.238 19 S C 0.946 175.561 174.600 0.025 0.000 1.010 19 S CA 3.215 61.430 58.200 0.025 0.000 0.972 19 S CB 0.056 63.271 63.200 0.025 0.000 0.774 19 S HN 0.588 8.906 8.310 0.014 0.000 0.501 20 S N -1.762 113.949 115.700 0.018 0.000 2.524 20 S HA 0.067 4.547 4.470 0.017 0.000 0.215 20 S C -0.388 174.222 174.600 0.016 0.000 0.986 20 S CA -0.272 57.937 58.200 0.016 0.000 0.911 20 S CB 0.386 63.592 63.200 0.010 0.000 0.805 20 S HN -0.197 8.056 8.310 0.014 0.066 0.501 21 D N 2.712 123.122 120.400 0.017 0.000 2.368 21 D HA 0.049 4.696 4.640 0.013 0.000 0.240 21 D C -0.634 175.684 176.300 0.029 0.000 1.169 21 D CA 1.025 55.035 54.000 0.017 0.000 0.906 21 D CB 1.190 41.996 40.800 0.010 0.000 1.187 21 D HN -0.535 7.683 8.370 0.016 0.162 0.435 22 T N -4.037 110.534 114.554 0.029 0.000 2.927 22 T HA 0.440 4.985 4.350 0.054 -0.163 0.281 22 T C 1.714 176.443 174.700 0.048 0.000 0.998 22 T CA -1.390 60.736 62.100 0.042 0.000 1.019 22 T CB 2.946 71.835 68.868 0.035 0.000 1.061 22 T HN -0.117 8.135 8.240 0.021 0.000 0.518 23 I N 2.219 122.832 120.570 0.071 0.000 2.208 23 I HA -0.506 3.696 4.170 0.054 0.000 0.245 23 I C 1.440 177.579 176.117 0.037 0.000 1.097 23 I CA 3.446 64.784 61.300 0.064 0.000 1.363 23 I CB -1.305 36.752 38.000 0.095 0.000 1.051 23 I HN 0.496 8.759 8.210 0.089 0.000 0.413 24 D N -0.116 120.306 120.400 0.035 0.000 2.123 24 D HA -0.367 4.286 4.640 0.021 0.000 0.196 24 D C 2.254 178.562 176.300 0.014 0.000 0.992 24 D CA 3.605 57.618 54.000 0.023 0.000 0.833 24 D CB 0.142 40.956 40.800 0.022 0.000 0.954 24 D HN -0.375 8.022 8.370 0.044 0.000 0.455 25 N N -1.081 117.628 118.700 0.014 0.000 2.084 25 N HA -0.296 4.445 4.740 0.003 0.000 0.190 25 N C 2.352 177.862 175.510 -0.000 0.000 1.030 25 N CA 3.059 56.113 53.050 0.006 0.000 0.849 25 N CB 0.429 38.920 38.487 0.007 0.000 1.012 25 N HN -0.680 7.589 8.380 0.021 0.124 0.423 26 V N 0.255 120.171 119.914 0.002 0.000 2.252 26 V HA -0.531 3.580 4.120 -0.016 0.000 0.249 26 V C 2.065 178.152 176.094 -0.011 0.000 1.056 26 V CA 4.320 66.616 62.300 -0.008 0.000 1.022 26 V CB -0.317 31.503 31.823 -0.005 0.000 0.641 26 V HN 0.232 8.429 8.190 0.012 0.000 0.445 27 K N -0.857 119.541 120.400 -0.003 0.000 2.059 27 K HA -0.392 4.070 4.320 -0.007 -0.146 0.212 27 K C 2.419 179.015 176.600 -0.008 0.000 1.050 27 K CA 3.330 59.614 56.287 -0.004 0.000 0.927 27 K CB -0.491 32.011 32.500 0.003 0.000 0.714 27 K HN -0.062 8.191 8.250 0.004 0.000 0.447 28 S N -4.139 111.557 115.700 -0.006 0.000 2.507 28 S HA -0.205 4.260 4.470 -0.007 0.000 0.235 28 S C 0.812 175.403 174.600 -0.014 0.000 0.988 28 S CA 2.103 60.298 58.200 -0.008 0.000 0.944 28 S CB -0.427 62.770 63.200 -0.005 0.000 0.762 28 S HN -0.581 7.637 8.310 -0.003 0.090 0.526 29 K N -1.650 118.738 120.400 -0.020 0.000 2.211 29 K HA 0.035 4.338 4.320 -0.027 0.000 0.201 29 K C 2.194 178.773 176.600 -0.034 0.000 1.052 29 K CA 0.907 57.176 56.287 -0.029 0.000 0.973 29 K CB 0.528 33.006 32.500 -0.036 0.000 0.766 29 K HN -0.225 7.826 8.250 -0.019 0.188 0.466 30 I N 0.842 121.393 120.570 -0.032 0.000 2.264 30 I HA -0.511 3.635 4.170 -0.040 0.000 0.248 30 I C 0.756 176.857 176.117 -0.025 0.000 1.111 30 I CA 4.321 65.602 61.300 -0.031 0.000 1.382 30 I CB -0.431 37.553 38.000 -0.025 0.000 1.060 30 I HN -0.556 7.638 8.210 -0.027 0.000 0.418 31 Q N -1.184 118.604 119.800 -0.020 0.000 2.364 31 Q HA -0.379 3.993 4.340 -0.015 -0.041 0.209 31 Q C 2.230 178.219 176.000 -0.018 0.000 0.977 31 Q CA 2.875 58.668 55.803 -0.016 0.000 0.885 31 Q CB -0.369 28.361 28.738 -0.012 0.000 0.941 31 Q HN -0.116 8.121 8.270 -0.019 0.022 0.464 32 D N -1.200 119.187 120.400 -0.023 0.000 2.277 32 D HA -0.139 4.488 4.640 -0.021 0.000 0.208 32 D C 1.040 177.324 176.300 -0.027 0.000 0.962 32 D CA 2.360 56.345 54.000 -0.025 0.000 0.865 32 D CB 0.169 40.952 40.800 -0.029 0.000 0.939 32 D HN -0.339 7.831 8.370 -0.026 0.184 0.510 33 K N -2.232 118.149 120.400 -0.030 0.000 2.240 33 K HA 0.165 4.465 4.320 -0.033 0.000 0.202 33 K C 1.605 178.190 176.600 -0.025 0.000 1.053 33 K CA 1.096 57.363 56.287 -0.032 0.000 0.973 33 K CB 1.341 33.816 32.500 -0.043 0.000 0.924 33 K HN -0.291 7.771 8.250 -0.031 0.169 0.477 34 E N -4.849 115.338 120.200 -0.022 0.000 2.568 34 E HA 0.179 4.520 4.350 -0.015 0.000 0.220 34 E C 0.340 176.932 176.600 -0.013 0.000 0.869 34 E CA -0.295 56.095 56.400 -0.017 0.000 1.268 34 E CB 3.009 32.699 29.700 -0.017 0.000 1.252 34 E HN -0.248 8.098 8.360 -0.023 0.000 0.606 35 G N -0.517 108.275 108.800 -0.014 0.000 2.157 35 G HA2 -0.417 3.712 3.960 -0.011 0.000 0.239 35 G HA3 -0.417 3.538 3.960 -0.010 0.000 0.239 35 G C -0.535 174.359 174.900 -0.009 0.000 0.982 35 G CA 0.162 45.256 45.100 -0.011 0.000 0.650 35 G HN -0.503 7.777 8.290 -0.017 0.000 0.527 36 I N 2.039 122.603 120.570 -0.010 0.000 2.664 36 I HA -0.063 4.104 4.170 -0.005 0.000 0.284 36 I C -2.176 173.937 176.117 -0.006 0.000 1.154 36 I CA -1.854 59.442 61.300 -0.007 0.000 1.402 36 I CB 0.049 38.044 38.000 -0.008 0.000 1.395 36 I HN -0.351 7.802 8.210 -0.012 0.050 0.545 37 P HA 0.294 4.712 4.420 -0.003 0.000 0.271 37 P C -1.197 176.103 177.300 -0.000 0.000 1.226 37 P CA -1.923 61.176 63.100 -0.002 0.000 0.765 37 P CB 0.066 31.765 31.700 -0.001 0.000 0.835 38 P HA -0.138 4.283 4.420 0.001 0.000 0.231 38 P C -0.295 177.008 177.300 0.005 0.000 1.158 38 P CA 1.704 64.805 63.100 0.002 0.000 0.763 38 P CB 0.406 32.107 31.700 0.001 0.000 0.805 39 D N -4.536 115.867 120.400 0.005 0.000 2.354 39 D HA -0.093 4.552 4.640 0.008 0.000 0.209 39 D C 1.454 177.758 176.300 0.006 0.000 1.015 39 D CA 1.661 55.665 54.000 0.006 0.000 0.867 39 D CB 0.137 40.941 40.800 0.005 0.000 0.933 39 D HN 0.024 8.330 8.370 0.003 0.066 0.520 40 Q N -1.681 118.122 119.800 0.005 0.000 2.339 40 Q HA 0.038 4.382 4.340 0.006 0.000 0.205 40 Q C -0.219 175.785 176.000 0.007 0.000 0.925 40 Q CA 0.714 56.520 55.803 0.006 0.000 0.898 40 Q CB 1.222 29.963 28.738 0.004 0.000 1.013 40 Q HN -0.293 7.870 8.270 0.004 0.110 0.504 41 Q N -2.561 117.243 119.800 0.007 0.000 2.227 41 Q HA 0.560 5.092 4.340 0.010 -0.186 0.245 41 Q C -0.361 175.645 176.000 0.010 0.000 0.926 41 Q CA -1.348 54.460 55.803 0.008 0.000 0.895 41 Q CB 2.251 30.992 28.738 0.005 0.000 1.230 41 Q HN -0.716 7.558 8.270 0.005 0.000 0.450 42 R N -1.260 119.247 120.500 0.012 0.000 2.888 42 R HA 0.357 4.704 4.340 0.011 0.000 0.266 42 R C -1.574 174.733 176.300 0.012 0.000 1.020 42 R CA -1.186 54.920 56.100 0.011 0.000 0.963 42 R CB 4.416 34.723 30.300 0.012 0.000 1.197 42 R HN 0.603 8.773 8.270 0.014 0.109 0.481 43 L N -0.840 120.384 121.223 0.003 0.000 2.333 43 L HA 0.911 5.442 4.340 0.021 -0.178 0.269 43 L C -1.218 175.643 176.870 -0.016 0.000 1.010 43 L CA -1.569 53.271 54.840 -0.001 0.000 0.818 43 L CB 3.409 45.458 42.059 -0.016 0.000 1.306 43 L HN 0.505 8.734 8.230 -0.003 0.000 0.430 44 I N -1.374 119.205 120.570 0.016 0.000 2.534 44 I HA 0.805 5.154 4.170 -0.032 -0.198 0.288 44 I C -1.769 174.413 176.117 0.108 0.000 1.077 44 I CA -1.804 59.508 61.300 0.020 0.000 1.051 44 I CB 1.985 39.999 38.000 0.024 0.000 1.234 44 I HN 0.343 8.584 8.210 0.051 0.000 0.425 45 F N 7.628 127.487 119.950 -0.152 0.000 2.631 45 F HA 0.397 4.885 4.527 -0.064 0.000 0.308 45 F C -1.542 174.201 175.800 -0.096 0.000 1.097 45 F CA -1.698 56.235 58.000 -0.112 0.000 0.952 45 F CB 4.187 43.118 39.000 -0.116 0.000 1.307 45 F HN 0.341 8.636 8.300 -0.008 0.000 0.450 46 A N 4.695 127.193 122.820 -0.536 0.000 2.771 46 A HA -0.385 3.668 4.320 -0.444 0.000 0.294 46 A C 0.587 178.045 177.584 -0.210 0.000 1.500 46 A CA 0.794 52.535 52.037 -0.494 0.000 0.829 46 A CB -1.826 16.778 19.000 -0.660 0.000 0.998 46 A HN 0.915 8.764 8.150 -0.502 0.000 0.526 47 G N -4.304 104.419 108.800 -0.128 0.000 2.249 47 G HA2 -0.342 3.574 3.960 -0.074 0.000 0.273 47 G HA3 -0.342 3.571 3.960 -0.079 0.000 0.273 47 G C -1.013 173.848 174.900 -0.065 0.000 1.036 47 G CA 0.005 45.055 45.100 -0.084 0.000 0.824 47 G HN 0.224 8.429 8.290 -0.107 0.021 0.504 48 K N -0.302 120.055 120.400 -0.071 0.000 2.371 48 K HA 0.270 4.573 4.320 -0.028 0.000 0.251 48 K C -1.468 175.086 176.600 -0.077 0.000 0.934 48 K CA -1.627 54.627 56.287 -0.054 0.000 0.798 48 K CB 2.922 35.403 32.500 -0.032 0.000 1.204 48 K HN -0.362 7.681 8.250 -0.089 0.153 0.427 49 Q N 5.286 125.060 119.800 -0.044 0.000 2.344 49 Q HA 0.048 4.489 4.340 -0.052 -0.133 0.253 49 Q C -0.265 175.700 176.000 -0.057 0.000 1.050 49 Q CA -0.631 55.147 55.803 -0.042 0.000 0.912 49 Q CB -0.385 28.348 28.738 -0.008 0.000 1.258 49 Q HN 0.339 8.599 8.270 -0.017 0.000 0.443 50 L N 7.054 128.190 121.223 -0.144 0.000 2.410 50 L HA -0.090 4.077 4.340 -0.289 0.000 0.273 50 L C -0.001 176.892 176.870 0.037 0.000 1.152 50 L CA -0.054 54.665 54.840 -0.202 0.000 0.855 50 L CB -0.318 41.520 42.059 -0.368 0.000 1.129 50 L HN 0.058 8.205 8.230 -0.138 0.000 0.463 51 E N 4.454 124.767 120.200 0.188 0.000 2.301 51 E HA 0.002 4.408 4.350 0.093 0.000 0.275 51 E C 0.544 177.222 176.600 0.130 0.000 1.030 51 E CA -1.221 55.266 56.400 0.145 0.000 0.852 51 E CB 2.069 31.861 29.700 0.152 0.000 1.060 51 E HN -0.452 8.137 8.360 0.383 0.000 0.401 52 D N 5.926 126.374 120.400 0.081 0.000 2.123 52 D HA -0.249 4.427 4.640 0.061 0.000 0.196 52 D C 1.524 177.862 176.300 0.063 0.000 0.992 52 D CA 3.936 57.973 54.000 0.062 0.000 0.833 52 D CB -0.113 40.712 40.800 0.042 0.000 0.954 52 D HN 0.452 8.863 8.370 0.067 0.000 0.455 53 G N -2.454 106.382 108.800 0.059 0.000 2.848 53 G HA2 -0.156 3.826 3.960 0.037 0.000 0.208 53 G HA3 -0.156 3.825 3.960 0.036 0.000 0.208 53 G C -0.315 174.614 174.900 0.049 0.000 1.152 53 G CA -0.174 44.953 45.100 0.045 0.000 0.789 53 G HN 0.120 8.446 8.290 0.060 0.000 0.531 54 R N 0.196 120.745 120.500 0.082 0.000 2.649 54 R HA 0.214 4.565 4.340 0.018 0.000 0.270 54 R C -0.631 175.721 176.300 0.087 0.000 1.105 54 R CA -1.787 54.359 56.100 0.077 0.000 1.193 54 R CB 0.149 30.551 30.300 0.169 0.000 1.120 54 R HN -0.501 7.759 8.270 0.112 0.077 0.561 55 T N -3.911 110.679 114.554 0.060 0.000 2.923 55 T HA 0.592 5.165 4.350 0.071 -0.180 0.281 55 T C 1.264 176.042 174.700 0.130 0.000 0.995 55 T CA -1.832 60.310 62.100 0.071 0.000 0.985 55 T CB 2.587 71.475 68.868 0.033 0.000 1.114 55 T HN -0.211 8.035 8.240 0.010 0.000 0.548 56 L N 0.289 121.577 121.223 0.110 0.000 2.012 56 L HA -0.246 4.203 4.340 0.183 0.000 0.210 56 L C 2.140 179.092 176.870 0.136 0.000 1.073 56 L CA 2.776 57.693 54.840 0.130 0.000 0.748 56 L CB -1.346 40.754 42.059 0.068 0.000 0.891 56 L HN -0.069 8.206 8.230 0.074 0.000 0.431 57 S N -1.952 113.795 115.700 0.078 0.000 2.419 57 S HA -0.335 4.177 4.470 0.071 0.000 0.235 57 S C 2.513 177.127 174.600 0.023 0.000 1.019 57 S CA 2.636 60.869 58.200 0.054 0.000 0.982 57 S CB -0.459 62.757 63.200 0.028 0.000 0.789 57 S HN -0.098 8.247 8.310 0.059 0.000 0.490 58 D N 1.595 121.977 120.400 -0.030 0.000 2.144 58 D HA -0.228 4.311 4.640 -0.168 0.000 0.199 58 D C 0.580 176.695 176.300 -0.309 0.000 0.984 58 D CA 2.551 56.425 54.000 -0.209 0.000 0.834 58 D CB 0.116 40.707 40.800 -0.348 0.000 0.955 58 D HN -0.568 7.680 8.370 0.003 0.124 0.465 59 Y N -4.359 116.002 120.300 0.101 0.000 2.524 59 Y HA 0.034 4.640 4.550 0.094 0.000 0.266 59 Y C -0.925 175.091 175.900 0.193 0.000 1.180 59 Y CA -0.181 58.008 58.100 0.150 0.000 1.244 59 Y CB -0.023 38.581 38.460 0.240 0.000 1.125 59 Y HN -0.794 7.575 8.280 0.183 0.021 0.524 60 N N -4.177 114.654 118.700 0.218 0.000 2.714 60 N HA -0.403 4.477 4.740 0.121 -0.067 0.250 60 N C -0.445 175.211 175.510 0.242 0.000 1.117 60 N CA 1.404 54.563 53.050 0.181 0.000 0.719 60 N CB -1.423 37.144 38.487 0.133 0.000 1.081 60 N HN -0.467 7.784 8.380 0.133 0.210 0.557 61 I N -0.961 119.766 120.570 0.261 0.000 2.821 61 I HA -0.404 3.866 4.170 0.168 0.000 0.294 61 I C -0.272 175.900 176.117 0.091 0.000 1.210 61 I CA 1.446 62.837 61.300 0.153 0.000 1.430 61 I CB -1.056 36.983 38.000 0.065 0.000 1.356 61 I HN -0.439 7.898 8.210 0.268 0.034 0.563 62 Q N 7.728 127.570 119.800 0.070 0.000 2.194 62 Q HA 0.308 4.682 4.340 0.057 0.000 0.245 62 Q C -0.119 175.902 176.000 0.036 0.000 0.993 62 Q CA -2.237 53.600 55.803 0.057 0.000 0.930 62 Q CB 2.019 30.799 28.738 0.070 0.000 1.238 62 Q HN -0.028 8.276 8.270 0.056 0.000 0.486 63 K N -0.014 120.412 120.400 0.043 0.000 2.380 63 K HA -0.129 4.387 4.320 0.047 -0.167 0.267 63 K C 0.346 176.994 176.600 0.081 0.000 0.990 63 K CA 1.103 57.422 56.287 0.053 0.000 0.946 63 K CB -0.036 32.492 32.500 0.047 0.000 0.937 63 K HN 0.109 8.385 8.250 0.043 0.000 0.491 64 E N -1.672 118.618 120.200 0.151 0.000 2.805 64 E HA -0.455 4.243 4.350 0.581 0.000 0.266 64 E C -0.684 175.998 176.600 0.136 0.000 1.092 64 E CA 1.069 57.639 56.400 0.282 0.000 0.781 64 E CB -1.079 28.747 29.700 0.211 0.000 1.379 64 E HN 0.528 8.859 8.360 0.135 0.110 0.433 65 S N -1.976 113.768 115.700 0.073 0.000 2.568 65 S HA -0.128 4.305 4.470 -0.062 0.000 0.282 65 S C -0.666 173.910 174.600 -0.039 0.000 1.338 65 S CA 2.544 60.708 58.200 -0.060 0.000 1.045 65 S CB 1.067 64.132 63.200 -0.225 0.000 0.873 65 S HN -0.981 7.323 8.310 0.074 0.050 0.516 66 T N 2.490 116.980 114.554 -0.108 0.000 3.253 66 T HA 0.177 4.532 4.350 0.009 0.000 0.391 66 T C -0.538 174.160 174.700 -0.004 0.000 1.527 66 T CA -1.275 60.794 62.100 -0.052 0.000 1.268 66 T CB -0.157 68.657 68.868 -0.091 0.000 1.126 66 T HN 0.060 8.229 8.240 -0.118 0.000 0.620 67 L N 5.170 126.372 121.223 -0.034 0.000 2.472 67 L HA 0.332 4.715 4.340 0.072 0.000 0.256 67 L C -0.009 176.951 176.870 0.150 0.000 1.111 67 L CA -1.212 53.638 54.840 0.017 0.000 0.800 67 L CB 0.713 42.703 42.059 -0.114 0.000 1.286 67 L HN 0.484 8.699 8.230 -0.026 0.000 0.479 68 H N -2.527 116.544 119.070 0.001 0.000 2.747 68 H HA 0.504 5.312 4.556 0.011 -0.246 0.371 68 H C -0.788 174.540 175.328 -0.001 0.000 1.161 68 H CA -0.707 55.347 56.048 0.009 0.000 1.167 68 H CB 3.710 33.484 29.762 0.020 0.000 1.732 68 H HN -0.220 8.192 8.280 0.220 0.000 0.544 69 L N -2.572 118.704 121.223 0.088 0.000 2.342 69 L HA 0.982 5.529 4.340 0.050 -0.177 0.271 69 L C -1.556 175.349 176.870 0.058 0.000 1.008 69 L CA -1.380 53.490 54.840 0.050 0.000 0.818 69 L CB 2.856 44.922 42.059 0.012 0.000 1.296 69 L HN 0.409 8.561 8.230 0.044 0.104 0.427 70 V N 2.005 121.943 119.914 0.041 0.000 2.447 70 V HA 0.244 4.388 4.120 0.041 0.000 0.292 70 V C -1.641 174.466 176.094 0.022 0.000 1.021 70 V CA -0.908 61.413 62.300 0.035 0.000 0.850 70 V CB 2.743 34.586 31.823 0.032 0.000 1.005 70 V HN 0.711 8.819 8.190 0.032 0.102 0.426 71 L N 6.995 128.229 121.223 0.019 0.000 2.331 71 L HA 0.148 4.644 4.340 0.011 -0.150 0.278 71 L C 0.974 177.851 176.870 0.012 0.000 1.106 71 L CA -0.426 54.421 54.840 0.013 0.000 0.824 71 L CB -0.104 41.961 42.059 0.010 0.000 1.142 71 L HN 0.521 8.764 8.230 0.022 0.000 0.443 72 R N 4.446 124.952 120.500 0.010 0.000 2.280 72 R HA -0.101 4.245 4.340 0.009 0.000 0.207 72 R C -0.433 175.871 176.300 0.008 0.000 1.043 72 R CA 1.304 57.409 56.100 0.009 0.000 1.006 72 R CB 0.317 30.622 30.300 0.008 0.000 0.885 72 R HN 0.699 8.975 8.270 0.009 0.000 0.467 73 L N -5.142 116.085 121.223 0.007 0.000 2.322 73 L HA 0.504 4.847 4.340 0.006 0.000 0.252 73 L C -0.415 176.459 176.870 0.006 0.000 1.055 73 L CA -1.750 53.094 54.840 0.006 0.000 0.849 73 L CB 2.265 44.327 42.059 0.005 0.000 1.446 73 L HN -0.781 7.377 8.230 0.008 0.077 0.416 74 R N -1.092 119.411 120.500 0.005 0.000 2.241 74 R HA -0.146 4.198 4.340 0.006 0.000 0.224 74 R C 0.332 176.635 176.300 0.005 0.000 1.101 74 R CA 1.389 57.492 56.100 0.005 0.000 0.995 74 R CB -0.081 30.221 30.300 0.004 0.000 0.870 74 R HN 0.368 8.641 8.270 0.005 0.000 0.463 75 G N -2.685 106.118 108.800 0.004 0.000 2.485 75 G HA2 -0.170 3.791 3.960 0.003 0.000 0.181 75 G HA3 -0.170 3.791 3.960 0.003 0.000 0.181 75 G C -0.519 174.382 174.900 0.002 0.000 0.999 75 G CA -0.815 44.287 45.100 0.003 0.000 0.721 75 G HN -0.214 8.005 8.290 0.004 0.073 0.486 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 76 G CA 0.000 45.101 45.100 0.001 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925