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 2jna_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKRIIAAAL LATVASFSTL AAEQVSKQEI SHFKLVKVGT INVSQSGGQI DATA SEQUENCE SSPSDLREKL SELADAKGGK YYHIIAAREH GPNFEAVAEV YNDATKLEHH DATA SEQUENCE HHHH 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 3.069 123.469 120.400 -0.001 0.000 2.262 2 K HA 0.010 4.330 4.320 -0.001 0.000 0.288 2 K C -0.851 175.749 176.600 -0.001 0.000 1.090 2 K CA -0.175 56.112 56.287 -0.001 0.000 0.918 2 K CB -0.258 32.242 32.500 -0.001 0.000 1.139 2 K HN 0.068 8.318 8.250 -0.001 0.000 0.462 3 K N 4.965 125.364 120.400 -0.001 0.000 2.263 3 K HA 0.082 4.402 4.320 -0.001 0.000 0.282 3 K C -0.327 176.273 176.600 -0.001 0.000 1.089 3 K CA -0.336 55.951 56.287 -0.001 0.000 0.907 3 K CB 0.393 32.893 32.500 -0.001 0.000 1.148 3 K HN 0.248 8.497 8.250 -0.001 0.000 0.470 4 R N 4.032 124.532 120.500 -0.001 0.000 2.371 4 R HA 0.251 4.590 4.340 -0.000 0.000 0.312 4 R C -0.959 175.340 176.300 -0.001 0.000 0.980 4 R CA -0.833 55.267 56.100 -0.001 0.000 0.867 4 R CB 1.082 31.382 30.300 -0.001 0.000 1.163 4 R HN 0.326 8.596 8.270 -0.001 0.000 0.492 5 I N 1.532 122.102 120.570 -0.000 0.000 2.460 5 I HA 0.045 4.215 4.170 -0.001 0.000 0.297 5 I C -0.180 175.936 176.117 -0.000 0.000 1.139 5 I CA 0.295 61.594 61.300 -0.000 0.000 1.340 5 I CB -1.263 36.737 38.000 -0.000 0.000 1.444 5 I HN 0.313 8.523 8.210 -0.000 0.000 0.557 6 I N 3.631 124.201 120.570 -0.001 0.000 3.445 6 I HA 0.378 4.548 4.170 -0.000 0.000 0.303 6 I C -0.611 175.506 176.117 -0.001 0.000 1.129 6 I CA -1.275 60.025 61.300 -0.000 0.000 0.989 6 I CB 1.837 39.837 38.000 -0.001 0.000 1.314 6 I HN -0.305 7.905 8.210 -0.001 0.000 0.488 7 A N 0.108 122.928 122.820 -0.001 0.000 1.745 7 A HA -0.142 4.178 4.320 -0.001 0.000 0.374 7 A C -1.703 175.880 177.584 -0.000 0.000 0.861 7 A CA -0.027 52.009 52.037 -0.001 0.000 0.509 7 A CB -0.335 18.665 19.000 -0.001 0.000 2.176 7 A HN 0.102 8.251 8.150 -0.000 0.000 0.304 8 A N 3.525 126.345 122.820 -0.000 0.000 2.499 8 A HA 0.236 4.556 4.320 0.000 0.000 0.280 8 A C -1.178 176.406 177.584 0.001 0.000 1.135 8 A CA 0.035 52.072 52.037 0.000 0.000 0.744 8 A CB 1.085 20.086 19.000 0.001 0.000 1.213 8 A HN 0.102 8.252 8.150 -0.000 0.000 0.434 9 A N 2.571 125.391 122.820 0.000 0.000 2.285 9 A HA 0.314 4.634 4.320 0.001 0.000 0.310 9 A C -0.493 177.091 177.584 0.001 0.000 1.266 9 A CA -0.173 51.864 52.037 0.001 0.000 0.832 9 A CB 0.438 19.438 19.000 -0.000 0.000 1.163 9 A HN 0.241 8.392 8.150 0.000 0.000 0.499 10 L N 3.204 124.428 121.223 0.002 0.000 2.912 10 L HA 0.171 4.512 4.340 0.003 0.000 0.240 10 L C -0.339 176.533 176.870 0.004 0.000 1.262 10 L CA -0.141 54.701 54.840 0.003 0.000 1.058 10 L CB -0.418 41.643 42.059 0.004 0.000 1.383 10 L HN 0.479 8.710 8.230 0.002 0.000 0.512 11 L N 0.971 122.195 121.223 0.003 0.000 2.477 11 L HA -0.137 4.206 4.340 0.004 0.000 0.272 11 L C -0.470 176.402 176.870 0.004 0.000 1.157 11 L CA 0.218 55.060 54.840 0.003 0.000 0.889 11 L CB -0.508 41.552 42.059 0.001 0.000 1.158 11 L HN -0.479 7.657 8.230 0.002 0.095 0.473 12 A N 4.160 126.983 122.820 0.006 0.000 2.520 12 A HA 0.254 4.577 4.320 0.005 0.000 0.298 12 A C -1.103 176.487 177.584 0.010 0.000 1.051 12 A CA -0.139 51.902 52.037 0.007 0.000 0.690 12 A CB 1.972 20.978 19.000 0.009 0.000 1.281 12 A HN -0.079 8.075 8.150 0.007 0.000 0.402 13 T N 0.717 115.276 114.554 0.009 0.000 0.609 13 T HA -0.239 4.117 4.350 0.011 0.000 0.766 13 T C -0.911 173.793 174.700 0.006 0.000 0.991 13 T CA 0.600 62.708 62.100 0.013 0.000 4.041 13 T CB 0.359 69.242 68.868 0.025 0.000 2.283 13 T HN 0.068 8.312 8.240 0.007 0.000 0.395 14 V N 3.988 123.897 119.914 -0.009 0.000 2.538 14 V HA 0.256 4.372 4.120 -0.007 0.000 0.265 14 V C -1.382 174.674 176.094 -0.064 0.000 0.977 14 V CA -0.336 61.952 62.300 -0.021 0.000 0.852 14 V CB 0.692 32.502 31.823 -0.020 0.000 1.058 14 V HN -0.079 8.103 8.190 -0.014 0.000 0.462 15 A N 7.123 129.903 122.820 -0.067 0.000 2.269 15 A HA 0.260 4.393 4.320 -0.311 0.000 0.302 15 A C -0.039 177.378 177.584 -0.278 0.000 1.266 15 A CA -0.411 51.497 52.037 -0.215 0.000 0.894 15 A CB 0.672 19.653 19.000 -0.031 0.000 1.147 15 A HN 0.017 8.160 8.150 -0.011 0.000 0.537 16 S N 3.628 119.070 115.700 -0.431 0.000 2.695 16 S HA 0.199 4.594 4.470 -0.125 0.000 0.275 16 S C -0.997 173.380 174.600 -0.371 0.000 1.203 16 S CA -0.307 57.733 58.200 -0.267 0.000 1.061 16 S CB -0.861 62.259 63.200 -0.134 0.000 1.152 16 S HN 0.322 8.331 8.310 -0.502 0.000 0.495 17 F N 6.104 126.068 119.950 0.024 0.000 2.468 17 F HA 0.049 4.590 4.527 0.023 0.000 0.250 17 F C 1.509 177.312 175.800 0.005 0.000 0.990 17 F CA -0.127 57.883 58.000 0.017 0.000 1.043 17 F CB 0.573 39.580 39.000 0.012 0.000 1.184 17 F HN -0.401 7.922 8.300 0.039 0.000 0.690 18 S N -2.872 112.965 115.700 0.228 0.000 3.402 18 S HA -0.309 4.210 4.470 0.082 0.000 0.329 18 S C -0.545 174.095 174.600 0.066 0.000 1.194 18 S CA 0.999 59.255 58.200 0.094 0.000 0.951 18 S CB -0.894 62.322 63.200 0.026 0.000 0.975 18 S HN 0.203 8.696 8.310 0.305 0.000 0.574 19 T N 1.521 116.136 114.554 0.102 0.000 2.987 19 T HA -0.112 4.267 4.350 0.047 0.000 0.288 19 T C -0.390 174.326 174.700 0.027 0.000 0.981 19 T CA 0.509 62.647 62.100 0.063 0.000 1.031 19 T CB -0.538 68.383 68.868 0.087 0.000 0.976 19 T HN -0.249 8.044 8.240 0.167 0.047 0.612 20 L N 5.229 126.461 121.223 0.015 0.000 2.874 20 L HA 0.465 4.806 4.340 0.003 0.000 0.229 20 L C -0.091 176.783 176.870 0.006 0.000 1.200 20 L CA -0.703 54.140 54.840 0.006 0.000 0.976 20 L CB 1.037 43.097 42.059 0.001 0.000 1.887 20 L HN 0.100 8.337 8.230 0.012 0.000 0.543 21 A N -0.972 121.852 122.820 0.005 0.000 2.515 21 A HA 0.275 4.603 4.320 0.014 0.000 0.296 21 A C -1.528 176.062 177.584 0.011 0.000 1.094 21 A CA -0.550 51.494 52.037 0.010 0.000 0.718 21 A CB 1.142 20.149 19.000 0.010 0.000 1.307 21 A HN 0.036 8.188 8.150 0.003 0.000 0.408 22 A N -0.089 122.741 122.820 0.017 0.000 2.012 22 A HA -0.135 4.199 4.320 0.024 0.000 0.504 22 A C -1.480 176.109 177.584 0.009 0.000 0.596 22 A CA 0.333 52.380 52.037 0.016 0.000 0.413 22 A CB -0.481 18.527 19.000 0.013 0.000 2.918 22 A HN 0.268 8.432 8.150 0.023 0.000 0.406 23 E N 2.602 122.806 120.200 0.007 0.000 2.909 23 E HA 0.064 4.419 4.350 0.008 0.000 0.119 23 E C -1.213 175.384 176.600 -0.006 0.000 1.056 23 E CA -0.319 56.090 56.400 0.014 0.000 0.788 23 E CB 1.139 30.863 29.700 0.039 0.000 2.111 23 E HN -0.336 8.027 8.360 0.006 0.000 0.447 24 Q N -1.021 118.815 119.800 0.060 0.000 3.166 24 Q HA -0.264 4.212 4.340 0.226 0.000 0.025 24 Q C -2.328 173.600 176.000 -0.121 0.000 1.692 24 Q CA 1.006 56.809 55.803 0.000 0.000 0.233 24 Q CB 0.261 28.846 28.738 -0.255 0.000 1.400 24 Q HN 0.083 8.464 8.270 0.185 0.000 0.320 25 V N -3.622 116.167 119.914 -0.208 0.000 2.667 25 V HA 0.423 4.475 4.120 -0.286 -0.104 0.308 25 V C -1.787 174.178 176.094 -0.214 0.000 1.048 25 V CA -1.822 60.290 62.300 -0.313 0.000 0.928 25 V CB 2.339 33.834 31.823 -0.547 0.000 1.004 25 V HN 0.299 8.427 8.190 -0.103 0.000 0.444 26 S N 1.028 116.590 115.700 -0.230 0.000 2.677 26 S HA 0.377 4.776 4.470 -0.119 0.000 0.290 26 S C 1.010 175.259 174.600 -0.584 0.000 1.124 26 S CA -1.478 56.574 58.200 -0.246 0.000 1.017 26 S CB 2.013 65.203 63.200 -0.017 0.000 1.215 26 S HN 0.570 9.406 8.310 -0.212 -0.652 0.524 27 K N 1.394 121.544 120.400 -0.417 0.000 2.057 27 K HA -0.314 3.667 4.320 -0.565 0.000 0.206 27 K C 1.962 178.448 176.600 -0.190 0.000 1.050 27 K CA 3.105 59.197 56.287 -0.325 0.000 0.935 27 K CB -0.404 32.095 32.500 -0.002 0.000 0.715 27 K HN 0.582 8.785 8.250 -0.079 0.000 0.439 28 Q N -2.525 117.214 119.800 -0.101 0.000 2.084 28 Q HA -0.274 4.056 4.340 -0.016 0.000 0.202 28 Q C 2.116 178.117 176.000 0.001 0.000 0.978 28 Q CA 3.215 58.997 55.803 -0.034 0.000 0.844 28 Q CB -1.272 27.456 28.738 -0.017 0.000 0.898 28 Q HN 0.355 8.573 8.270 -0.087 0.000 0.426 29 E N -0.134 120.055 120.200 -0.018 0.000 2.077 29 E HA -0.262 4.309 4.350 0.368 0.000 0.193 29 E C 2.559 179.219 176.600 0.100 0.000 0.989 29 E CA 3.424 59.910 56.400 0.144 0.000 0.800 29 E CB -0.742 28.944 29.700 -0.024 0.000 0.746 29 E HN 0.163 8.472 8.360 -0.085 0.000 0.452 30 I N 0.089 120.564 120.570 -0.158 0.000 2.163 30 I HA -0.581 3.450 4.170 -0.231 0.000 0.243 30 I C 1.982 178.040 176.117 -0.097 0.000 1.085 30 I CA 4.611 65.759 61.300 -0.253 0.000 1.347 30 I CB -0.195 37.451 38.000 -0.590 0.000 1.044 30 I HN -0.674 7.382 8.210 -0.256 0.000 0.408 31 S N -2.461 113.193 115.700 -0.076 0.000 2.453 31 S HA -0.290 4.155 4.470 -0.041 0.000 0.231 31 S C 0.840 175.423 174.600 -0.028 0.000 1.005 31 S CA 2.338 60.514 58.200 -0.040 0.000 0.949 31 S CB -0.050 63.126 63.200 -0.040 0.000 0.774 31 S HN -0.336 7.912 8.310 -0.104 0.000 0.510 32 H N 0.612 119.625 119.070 -0.095 0.000 2.320 32 H HA -0.086 4.356 4.556 -0.190 0.000 0.309 32 H C 1.741 176.924 175.328 -0.242 0.000 1.057 32 H CA 2.624 58.547 56.048 -0.209 0.000 1.374 32 H CB 1.169 30.733 29.762 -0.329 0.000 1.421 32 H HN -0.456 7.743 8.280 0.112 0.148 0.532 33 F N -4.523 115.496 119.950 0.114 0.000 2.710 33 F HA -0.057 4.530 4.527 0.100 0.000 0.298 33 F C -0.986 174.820 175.800 0.010 0.000 1.137 33 F CA 1.460 59.495 58.000 0.059 0.000 1.444 33 F CB 0.722 39.727 39.000 0.008 0.000 1.111 33 F HN -0.130 8.275 8.300 0.361 0.111 0.580 34 K N -2.802 117.680 120.400 0.136 0.000 4.868 34 K HA -0.381 4.086 4.320 0.054 -0.115 0.324 34 K C -1.066 175.600 176.600 0.111 0.000 0.971 34 K CA 0.252 56.589 56.287 0.084 0.000 1.034 34 K CB -3.243 29.290 32.500 0.055 0.000 1.672 34 K HN -0.447 7.803 8.250 0.111 0.067 0.426 35 L N -2.100 119.182 121.223 0.098 0.000 2.439 35 L HA -0.028 4.383 4.340 0.119 0.000 0.261 35 L C 0.802 177.803 176.870 0.218 0.000 1.153 35 L CA -0.800 54.117 54.840 0.130 0.000 0.808 35 L CB 1.081 43.178 42.059 0.064 0.000 1.126 35 L HN -0.686 7.574 8.230 0.050 0.000 0.460 36 V N 1.891 121.932 119.914 0.213 0.000 2.405 36 V HA -0.138 4.067 4.120 0.142 0.000 0.264 36 V C -1.213 174.991 176.094 0.183 0.000 1.048 36 V CA -0.009 62.393 62.300 0.170 0.000 0.966 36 V CB 0.067 31.954 31.823 0.105 0.000 1.015 36 V HN 0.299 8.604 8.190 0.191 0.000 0.477 37 K N 8.924 129.398 120.400 0.123 0.000 2.363 37 K HA -0.072 4.056 4.320 -0.526 -0.125 0.289 37 K C 0.435 176.954 176.600 -0.136 0.000 1.063 37 K CA -0.022 56.177 56.287 -0.147 0.000 0.967 37 K CB -0.889 31.570 32.500 -0.069 0.000 0.987 37 K HN 0.354 8.694 8.250 0.151 0.000 0.473 38 V N 1.973 121.774 119.914 -0.188 0.000 3.542 38 V HA 0.279 4.360 4.120 -0.064 0.000 0.296 38 V C -0.209 175.820 176.094 -0.109 0.000 1.364 38 V CA -0.561 61.679 62.300 -0.100 0.000 1.118 38 V CB -0.254 31.538 31.823 -0.052 0.000 0.972 38 V HN 0.436 8.441 8.190 -0.309 0.000 0.430 39 G N 0.268 108.968 108.800 -0.167 0.000 2.315 39 G HA2 -0.194 3.708 3.960 -0.098 0.000 0.296 39 G HA3 -0.194 3.718 3.960 -0.081 0.000 0.296 39 G C -2.922 171.900 174.900 -0.132 0.000 1.289 39 G CA -0.279 44.750 45.100 -0.118 0.000 0.996 39 G HN -0.740 7.331 8.290 -0.263 0.061 0.487 40 T N 1.347 115.857 114.554 -0.074 0.000 2.921 40 T HA 0.439 4.760 4.350 -0.049 0.000 0.297 40 T C -0.950 173.732 174.700 -0.031 0.000 1.013 40 T CA -0.006 62.065 62.100 -0.048 0.000 0.990 40 T CB 2.149 70.997 68.868 -0.034 0.000 1.023 40 T HN -0.003 8.202 8.240 -0.058 0.000 0.447 41 I N 2.165 122.723 120.570 -0.019 0.000 2.404 41 I HA 0.432 4.586 4.170 -0.026 0.000 0.293 41 I C -2.226 173.869 176.117 -0.038 0.000 0.992 41 I CA -1.641 59.645 61.300 -0.024 0.000 1.149 41 I CB 1.950 39.939 38.000 -0.018 0.000 1.315 41 I HN 1.010 9.217 8.210 -0.005 0.000 0.446 42 N N 6.062 124.737 118.700 -0.042 0.000 2.417 42 N HA 0.519 5.387 4.740 -0.071 -0.170 0.274 42 N C -0.577 174.903 175.510 -0.049 0.000 0.987 42 N CA -0.871 52.144 53.050 -0.057 0.000 0.912 42 N CB 2.074 40.525 38.487 -0.059 0.000 1.177 42 N HN 0.331 8.690 8.380 -0.035 0.000 0.490 43 V N 6.266 126.146 119.914 -0.056 0.000 2.353 43 V HA 0.092 4.211 4.120 -0.002 0.000 0.264 43 V C -1.214 174.875 176.094 -0.008 0.000 1.049 43 V CA -0.840 61.453 62.300 -0.012 0.000 0.896 43 V CB -0.579 31.262 31.823 0.030 0.000 1.025 43 V HN 1.030 9.063 8.190 -0.082 0.108 0.475 44 S N 7.395 123.103 115.700 0.012 0.000 2.498 44 S HA 0.482 5.109 4.470 -0.004 -0.160 0.324 44 S C -1.026 173.618 174.600 0.073 0.000 1.071 44 S CA -1.087 57.126 58.200 0.020 0.000 1.113 44 S CB 0.732 63.931 63.200 -0.002 0.000 0.976 44 S HN 0.397 8.714 8.310 0.013 0.000 0.462 45 Q N 8.129 128.012 119.800 0.138 0.000 2.348 45 Q HA 0.414 4.810 4.340 0.093 0.000 0.271 45 Q C -1.884 174.190 176.000 0.124 0.000 1.067 45 Q CA -1.295 54.594 55.803 0.144 0.000 0.839 45 Q CB 4.466 33.329 28.738 0.208 0.000 1.354 45 Q HN 0.859 9.117 8.270 0.161 0.109 0.447 46 S N 1.902 117.650 115.700 0.079 0.000 2.605 46 S HA 0.300 5.029 4.470 0.080 -0.212 0.308 46 S C -0.003 174.622 174.600 0.043 0.000 1.113 46 S CA -0.806 57.432 58.200 0.063 0.000 1.049 46 S CB 1.024 64.251 63.200 0.044 0.000 1.001 46 S HN 0.317 8.664 8.310 0.062 0.000 0.480 47 G N 7.983 116.807 108.800 0.041 0.000 2.512 47 G HA2 -0.218 3.752 3.960 0.017 0.000 0.240 47 G HA3 -0.218 3.749 3.960 0.012 0.000 0.240 47 G C -1.031 173.870 174.900 0.003 0.000 1.246 47 G CA -0.088 45.023 45.100 0.018 0.000 0.919 47 G HN 0.562 8.885 8.290 0.054 0.000 0.577 48 G N -0.086 108.706 108.800 -0.013 0.000 4.178 48 G HA2 0.266 4.194 3.960 -0.054 0.000 0.287 48 G HA3 0.266 4.206 3.960 -0.034 0.000 0.287 48 G C -0.199 174.676 174.900 -0.042 0.000 1.293 48 G CA -0.147 44.932 45.100 -0.036 0.000 1.393 48 G HN 0.334 8.619 8.290 -0.009 0.000 0.623 49 Q N 0.128 119.905 119.800 -0.038 0.000 2.083 49 Q HA -0.140 4.184 4.340 -0.027 0.000 0.198 49 Q C -0.151 175.811 176.000 -0.064 0.000 0.969 49 Q CA 1.105 56.887 55.803 -0.035 0.000 0.838 49 Q CB 0.387 29.118 28.738 -0.013 0.000 0.900 49 Q HN -0.229 7.955 8.270 -0.026 0.071 0.436 50 I N -0.632 119.869 120.570 -0.115 0.000 2.331 50 I HA 0.014 4.113 4.170 -0.119 0.000 0.292 50 I C -0.533 175.480 176.117 -0.173 0.000 0.998 50 I CA -1.489 59.710 61.300 -0.169 0.000 1.267 50 I CB -0.734 37.084 38.000 -0.304 0.000 1.386 50 I HN -0.102 8.033 8.210 -0.124 0.000 0.476 51 S N 7.813 123.438 115.700 -0.124 0.000 2.502 51 S HA 0.120 4.528 4.470 -0.103 0.000 0.228 51 S C -0.190 174.349 174.600 -0.101 0.000 1.061 51 S CA 1.281 59.421 58.200 -0.100 0.000 0.935 51 S CB 1.405 64.567 63.200 -0.064 0.000 0.809 51 S HN 0.148 8.572 8.310 -0.104 -0.176 0.510 52 S N 0.725 116.369 115.700 -0.094 0.000 2.632 52 S HA 0.610 5.035 4.470 -0.074 0.000 0.289 52 S C -1.767 172.786 174.600 -0.078 0.000 1.115 52 S CA -2.391 55.765 58.200 -0.074 0.000 0.889 52 S CB 0.476 63.650 63.200 -0.043 0.000 1.116 52 S HN -0.194 8.395 8.310 -0.093 -0.335 0.486 53 P HA -0.086 4.312 4.420 -0.037 0.000 0.219 53 P C 1.317 178.612 177.300 -0.008 0.000 1.146 53 P CA 2.218 65.303 63.100 -0.025 0.000 0.808 53 P CB 0.006 31.709 31.700 0.004 0.000 0.779 54 S N -1.662 114.033 115.700 -0.008 0.000 2.359 54 S HA -0.321 4.161 4.470 0.021 0.000 0.224 54 S C 1.936 176.533 174.600 -0.004 0.000 1.035 54 S CA 3.900 62.102 58.200 0.003 0.000 1.018 54 S CB -1.018 62.181 63.200 -0.001 0.000 0.876 54 S HN 0.238 8.508 8.310 -0.015 0.031 0.448 55 D N 1.842 122.226 120.400 -0.027 0.000 2.144 55 D HA -0.210 4.418 4.640 -0.019 0.000 0.199 55 D C 2.096 178.377 176.300 -0.032 0.000 0.984 55 D CA 2.861 56.841 54.000 -0.033 0.000 0.834 55 D CB -0.312 40.455 40.800 -0.055 0.000 0.955 55 D HN -0.608 7.644 8.370 -0.038 0.095 0.465 56 L N 0.474 121.672 121.223 -0.041 0.000 2.017 56 L HA -0.308 4.027 4.340 -0.009 0.000 0.208 56 L C 1.317 178.171 176.870 -0.027 0.000 1.073 56 L CA 2.917 57.745 54.840 -0.020 0.000 0.745 56 L CB -0.178 41.882 42.059 0.002 0.000 0.894 56 L HN -0.631 7.478 8.230 -0.056 0.088 0.432 57 R N -1.188 119.312 120.500 0.000 0.000 2.091 57 R HA -0.449 3.897 4.340 0.010 0.000 0.238 57 R C 1.995 178.319 176.300 0.040 0.000 1.136 57 R CA 3.430 59.554 56.100 0.040 0.000 0.959 57 R CB -0.494 29.865 30.300 0.097 0.000 0.856 57 R HN -0.074 8.134 8.270 0.010 0.067 0.437 58 E N -0.737 119.477 120.200 0.024 0.000 2.038 58 E HA -0.321 4.050 4.350 0.036 0.000 0.195 58 E C 2.679 179.285 176.600 0.011 0.000 1.000 58 E CA 3.055 59.468 56.400 0.021 0.000 0.803 58 E CB -0.727 28.978 29.700 0.009 0.000 0.750 58 E HN -0.052 8.241 8.360 0.015 0.076 0.448 59 K N -1.124 119.272 120.400 -0.007 0.000 2.097 59 K HA -0.161 4.157 4.320 -0.004 0.000 0.205 59 K C 2.706 179.286 176.600 -0.034 0.000 1.050 59 K CA 1.671 57.951 56.287 -0.013 0.000 0.938 59 K CB -0.353 32.143 32.500 -0.006 0.000 0.718 59 K HN -0.493 7.751 8.250 -0.010 0.000 0.442 60 L N -0.687 120.483 121.223 -0.088 0.000 2.046 60 L HA -0.391 3.838 4.340 -0.185 0.000 0.208 60 L C 2.078 178.945 176.870 -0.006 0.000 1.077 60 L CA 3.319 58.043 54.840 -0.194 0.000 0.747 60 L CB -0.456 41.220 42.059 -0.637 0.000 0.896 60 L HN 0.277 8.382 8.230 -0.087 0.073 0.432 61 S N -1.404 114.346 115.700 0.083 0.000 2.383 61 S HA -0.396 4.193 4.470 0.198 0.000 0.227 61 S C 1.773 176.410 174.600 0.061 0.000 1.026 61 S CA 3.858 62.134 58.200 0.127 0.000 0.981 61 S CB -0.067 63.202 63.200 0.116 0.000 0.818 61 S HN 0.149 8.495 8.310 0.061 0.000 0.472 62 E N 2.133 122.353 120.200 0.032 0.000 2.058 62 E HA -0.299 4.060 4.350 0.015 0.000 0.194 62 E C 2.385 178.992 176.600 0.012 0.000 0.997 62 E CA 2.747 59.157 56.400 0.016 0.000 0.801 62 E CB -0.281 29.424 29.700 0.008 0.000 0.746 62 E HN -0.337 7.967 8.360 0.028 0.073 0.450 63 L N -2.208 119.021 121.223 0.010 0.000 2.072 63 L HA -0.272 4.069 4.340 0.001 0.000 0.205 63 L C 2.241 179.120 176.870 0.016 0.000 1.079 63 L CA 2.401 57.244 54.840 0.005 0.000 0.752 63 L CB -0.200 41.855 42.059 -0.006 0.000 0.906 63 L HN -0.174 8.058 8.230 0.005 0.000 0.436 64 A N -1.628 121.218 122.820 0.043 0.000 1.933 64 A HA -0.447 3.903 4.320 0.050 0.000 0.218 64 A C 1.430 179.027 177.584 0.022 0.000 1.175 64 A CA 3.234 55.306 52.037 0.058 0.000 0.628 64 A CB -0.918 18.163 19.000 0.136 0.000 0.814 64 A HN -0.234 7.949 8.150 0.054 0.000 0.444 65 D N -0.951 119.458 120.400 0.014 0.000 2.123 65 D HA -0.311 4.317 4.640 -0.021 0.000 0.196 65 D C 1.224 177.515 176.300 -0.015 0.000 0.992 65 D CA 3.282 57.277 54.000 -0.009 0.000 0.833 65 D CB 0.107 40.902 40.800 -0.008 0.000 0.954 65 D HN -0.302 8.084 8.370 0.027 0.000 0.455 66 A N -2.963 119.852 122.820 -0.009 0.000 2.206 66 A HA -0.067 4.242 4.320 -0.017 0.000 0.211 66 A C 1.297 178.873 177.584 -0.014 0.000 1.158 66 A CA 1.589 53.618 52.037 -0.013 0.000 0.761 66 A CB -0.205 18.790 19.000 -0.009 0.000 0.801 66 A HN -0.579 7.560 8.150 -0.002 0.010 0.473 67 K N -2.616 117.777 120.400 -0.011 0.000 2.352 67 K HA 0.049 4.359 4.320 -0.016 0.000 0.194 67 K C 0.555 177.144 176.600 -0.019 0.000 1.038 67 K CA -0.908 55.370 56.287 -0.014 0.000 1.023 67 K CB 0.652 33.146 32.500 -0.010 0.000 0.840 67 K HN -0.525 7.523 8.250 -0.006 0.199 0.519 68 G N -0.442 108.345 108.800 -0.021 0.000 2.165 68 G HA2 -0.298 3.641 3.960 -0.035 0.000 0.226 68 G HA3 -0.298 3.646 3.960 -0.027 0.000 0.226 68 G C -0.924 173.962 174.900 -0.023 0.000 1.035 68 G CA 0.051 45.135 45.100 -0.028 0.000 0.744 68 G HN -0.319 7.851 8.290 -0.019 0.108 0.501 69 G N -1.908 106.880 108.800 -0.020 0.000 2.566 69 G HA2 0.360 4.318 3.960 -0.004 0.000 0.311 69 G HA3 0.360 4.334 3.960 0.023 0.000 0.311 69 G C -1.246 173.611 174.900 -0.071 0.000 1.322 69 G CA -0.877 44.217 45.100 -0.010 0.000 0.969 69 G HN -0.484 7.796 8.290 -0.016 0.000 0.490 70 K N 2.297 122.575 120.400 -0.204 0.000 2.262 70 K HA -0.000 4.122 4.320 -0.329 0.000 0.200 70 K C 0.384 176.618 176.600 -0.610 0.000 1.049 70 K CA 1.462 57.436 56.287 -0.522 0.000 0.979 70 K CB 1.031 32.968 32.500 -0.939 0.000 0.773 70 K HN -0.045 8.123 8.250 -0.137 0.000 0.474 71 Y N -2.680 117.632 120.300 0.021 0.000 2.462 71 Y HA 0.202 4.655 4.550 -0.163 0.000 0.346 71 Y C -1.659 174.286 175.900 0.076 0.000 0.976 71 Y CA -2.025 56.047 58.100 -0.047 0.000 1.044 71 Y CB 2.199 40.624 38.460 -0.058 0.000 1.230 71 Y HN -0.500 7.774 8.280 -0.010 0.000 0.455 72 Y N -1.663 118.805 120.300 0.279 0.000 2.568 72 Y HA 0.776 5.620 4.550 0.275 -0.130 0.327 72 Y C -1.770 174.339 175.900 0.348 0.000 1.163 72 Y CA -3.422 54.835 58.100 0.261 0.000 1.219 72 Y CB 2.704 41.255 38.460 0.153 0.000 1.308 72 Y HN 0.392 8.394 8.280 -0.464 0.000 0.503 73 H N 0.735 120.103 119.070 0.496 0.000 3.078 73 H HA 0.412 5.336 4.556 0.307 -0.184 0.319 73 H C -0.836 174.675 175.328 0.305 0.000 0.995 73 H CA -1.973 54.287 56.048 0.352 0.000 1.417 73 H CB 3.026 32.938 29.762 0.250 0.000 1.598 73 H HN 0.614 9.157 8.280 0.605 0.100 0.515 74 I N 8.108 128.706 120.570 0.046 0.000 2.587 74 I HA -0.249 4.047 4.170 -0.015 -0.135 0.284 74 I C 0.499 176.475 176.117 -0.234 0.000 1.134 74 I CA 1.799 63.063 61.300 -0.060 0.000 1.410 74 I CB -0.123 37.878 38.000 0.002 0.000 1.392 74 I HN 0.530 8.865 8.210 0.208 0.000 0.545 75 I N 3.631 124.125 120.570 -0.127 0.000 4.187 75 I HA 0.398 4.473 4.170 -0.160 0.000 0.326 75 I C -0.228 175.849 176.117 -0.067 0.000 1.302 75 I CA -0.315 60.924 61.300 -0.103 0.000 1.196 75 I CB 1.300 39.286 38.000 -0.022 0.000 1.095 75 I HN 0.751 8.919 8.210 -0.070 0.000 0.411 76 A N 0.268 123.044 122.820 -0.072 0.000 2.483 76 A HA 0.104 4.389 4.320 -0.058 0.000 0.298 76 A C -2.518 174.996 177.584 -0.117 0.000 1.052 76 A CA 0.494 52.485 52.037 -0.076 0.000 0.978 76 A CB 1.481 20.437 19.000 -0.073 0.000 1.506 76 A HN -0.522 7.581 8.150 -0.078 0.000 0.388 77 A N 6.146 128.909 122.820 -0.096 0.000 2.322 77 A HA 0.665 4.940 4.320 -0.316 -0.145 0.327 77 A C -0.820 176.680 177.584 -0.141 0.000 1.394 77 A CA -0.919 51.024 52.037 -0.158 0.000 0.921 77 A CB 0.364 19.378 19.000 0.023 0.000 1.153 77 A HN 0.494 8.614 8.150 -0.049 0.000 0.523 78 R N 3.077 123.388 120.500 -0.315 0.000 2.855 78 R HA 0.400 4.748 4.340 0.014 0.000 0.266 78 R C -2.108 174.086 176.300 -0.176 0.000 1.034 78 R CA -1.855 54.165 56.100 -0.134 0.000 0.944 78 R CB 2.875 33.130 30.300 -0.075 0.000 1.219 78 R HN 0.808 8.779 8.270 -0.498 0.000 0.474 79 E N 0.218 120.453 120.200 0.058 0.000 2.277 79 E HA -0.006 4.543 4.350 0.192 -0.084 0.274 79 E C -0.890 175.784 176.600 0.124 0.000 1.022 79 E CA 0.051 56.535 56.400 0.140 0.000 0.853 79 E CB 1.475 31.279 29.700 0.174 0.000 1.086 79 E HN 0.362 8.771 8.360 0.082 0.000 0.397 80 H N 6.545 125.619 119.070 0.006 0.000 2.541 80 H HA 0.207 4.758 4.556 -0.009 0.000 0.246 80 H C 0.112 175.448 175.328 0.014 0.000 1.341 80 H CA -1.173 54.871 56.048 -0.006 0.000 1.469 80 H CB 0.641 30.384 29.762 -0.033 0.000 1.472 80 H HN 0.653 8.919 8.280 0.175 0.119 0.503 81 G N 8.326 117.045 108.800 -0.136 0.000 2.574 81 G HA2 -0.374 3.526 3.960 -0.100 0.000 0.301 81 G HA3 -0.374 3.450 3.960 -0.228 0.000 0.301 81 G C -1.446 173.430 174.900 -0.040 0.000 1.166 81 G CA 0.925 45.944 45.100 -0.135 0.000 0.971 81 G HN 0.276 8.528 8.290 -0.065 0.000 0.542 82 P HA 0.061 4.487 4.420 0.010 0.000 0.249 82 P C -1.553 175.775 177.300 0.046 0.000 1.229 82 P CA 0.106 63.209 63.100 0.005 0.000 0.788 82 P CB 0.330 32.026 31.700 -0.006 0.000 1.072 83 N N -0.562 118.180 118.700 0.070 0.000 2.471 83 N HA 0.434 5.346 4.740 0.121 -0.099 0.288 83 N C -2.110 173.522 175.510 0.203 0.000 1.220 83 N CA -1.065 52.061 53.050 0.127 0.000 0.893 83 N CB 3.959 42.525 38.487 0.132 0.000 1.256 83 N HN -0.409 7.805 8.380 0.038 0.189 0.534 84 F N 1.985 121.959 119.950 0.039 0.000 2.507 84 F HA 0.301 4.852 4.527 0.041 0.000 0.328 84 F C -2.399 173.413 175.800 0.019 0.000 1.136 84 F CA -1.376 56.641 58.000 0.029 0.000 0.930 84 F CB 3.538 42.544 39.000 0.009 0.000 1.166 84 F HN 1.048 9.376 8.300 0.245 0.119 0.436 85 E N 8.299 128.122 120.200 -0.628 0.000 2.145 85 E HA 0.605 4.927 4.350 -0.322 -0.165 0.262 85 E C -2.021 174.164 176.600 -0.692 0.000 0.883 85 E CA -2.135 53.973 56.400 -0.486 0.000 0.748 85 E CB 1.773 31.307 29.700 -0.276 0.000 1.140 85 E HN 0.760 8.730 8.360 -0.651 0.000 0.417 86 A N 6.365 128.860 122.820 -0.542 0.000 2.273 86 A HA 0.578 4.805 4.320 -0.405 -0.150 0.315 86 A C -2.075 175.396 177.584 -0.189 0.000 1.256 86 A CA -1.807 50.012 52.037 -0.363 0.000 0.851 86 A CB 2.176 21.065 19.000 -0.184 0.000 1.172 86 A HN 1.224 9.037 8.150 -0.378 0.111 0.508 87 V N 5.962 125.783 119.914 -0.156 0.000 2.350 87 V HA 0.310 4.376 4.120 -0.089 0.000 0.276 87 V C -1.790 174.268 176.094 -0.059 0.000 1.028 87 V CA -0.905 61.337 62.300 -0.096 0.000 0.860 87 V CB 0.975 32.747 31.823 -0.085 0.000 0.990 87 V HN 0.980 8.948 8.190 -0.172 0.118 0.453 88 A N 7.519 130.319 122.820 -0.032 0.000 2.422 88 A HA 0.786 5.292 4.320 0.048 -0.157 0.302 88 A C -2.158 175.476 177.584 0.084 0.000 1.041 88 A CA -1.940 50.116 52.037 0.032 0.000 0.708 88 A CB 3.839 22.830 19.000 -0.014 0.000 1.257 88 A HN 0.921 9.046 8.150 -0.042 0.000 0.414 89 E N 2.251 122.559 120.200 0.180 0.000 2.277 89 E HA 0.210 4.575 4.350 0.024 0.000 0.274 89 E C -1.089 175.592 176.600 0.134 0.000 1.022 89 E CA -1.316 55.160 56.400 0.126 0.000 0.853 89 E CB 2.146 31.981 29.700 0.225 0.000 1.086 89 E HN 0.338 8.757 8.360 0.246 0.088 0.397 90 V N 0.333 120.180 119.914 -0.112 0.000 2.435 90 V HA 0.252 4.598 4.120 0.185 -0.115 0.290 90 V C -0.964 174.957 176.094 -0.289 0.000 1.030 90 V CA -1.244 61.035 62.300 -0.035 0.000 0.881 90 V CB 0.560 32.375 31.823 -0.013 0.000 0.983 90 V HN 0.830 8.777 8.190 -0.218 0.112 0.445 91 Y N 5.220 125.611 120.300 0.151 0.000 2.512 91 Y HA 0.601 5.399 4.550 0.105 -0.185 0.348 91 Y C -1.600 174.416 175.900 0.194 0.000 0.990 91 Y CA -1.521 56.664 58.100 0.143 0.000 1.033 91 Y CB 4.474 43.005 38.460 0.119 0.000 1.259 91 Y HN 1.133 9.616 8.280 0.339 0.000 0.461 92 N N -0.007 118.872 118.700 0.298 0.000 2.381 92 N HA 0.253 5.157 4.740 0.273 0.000 0.294 92 N C -1.969 173.692 175.510 0.251 0.000 1.216 92 N CA -2.292 50.901 53.050 0.240 0.000 0.803 92 N CB 3.754 42.303 38.487 0.103 0.000 1.372 92 N HN 0.510 8.940 8.380 0.263 0.108 0.500 93 D N 0.860 121.411 120.400 0.250 0.000 2.449 93 D HA -0.112 4.609 4.640 0.135 0.000 0.236 93 D C 0.079 176.441 176.300 0.103 0.000 1.149 93 D CA 2.320 56.419 54.000 0.165 0.000 0.878 93 D CB 1.242 42.126 40.800 0.141 0.000 1.198 93 D HN 0.265 8.780 8.370 0.241 0.000 0.446 94 A N 2.727 125.593 122.820 0.077 0.000 3.030 94 A HA -0.109 4.261 4.320 0.084 0.000 0.273 94 A C -0.843 176.778 177.584 0.063 0.000 1.841 94 A CA 1.443 53.527 52.037 0.078 0.000 1.479 94 A CB -1.617 17.439 19.000 0.095 0.000 1.048 94 A HN 0.632 8.813 8.150 0.052 0.000 0.612 95 T N -0.525 114.062 114.554 0.055 0.000 3.384 95 T HA -0.096 4.277 4.350 0.038 0.000 0.269 95 T C 0.049 174.768 174.700 0.031 0.000 0.852 95 T CA 0.062 62.187 62.100 0.041 0.000 0.813 95 T CB 0.499 69.391 68.868 0.040 0.000 1.220 95 T HN 0.092 8.321 8.240 0.060 0.047 0.742 96 K N -2.225 118.197 120.400 0.036 0.000 3.547 96 K HA -0.283 4.053 4.320 0.026 0.000 0.309 96 K C -0.950 175.656 176.600 0.010 0.000 1.324 96 K CA 1.583 57.883 56.287 0.021 0.000 0.988 96 K CB -1.796 30.710 32.500 0.009 0.000 1.261 96 K HN -0.359 7.921 8.250 0.050 0.000 0.444 97 L N -2.860 118.373 121.223 0.017 0.000 2.751 97 L HA 0.442 4.781 4.340 -0.001 0.000 0.241 97 L C -0.199 176.689 176.870 0.031 0.000 1.146 97 L CA -1.175 53.672 54.840 0.011 0.000 0.879 97 L CB 1.400 43.460 42.059 0.002 0.000 1.687 97 L HN -0.797 7.349 8.230 0.025 0.099 0.527 98 E N -1.158 119.069 120.200 0.044 0.000 2.442 98 E HA 0.195 4.586 4.350 0.068 0.000 0.261 98 E C -0.655 175.985 176.600 0.066 0.000 0.935 98 E CA -1.540 54.906 56.400 0.077 0.000 0.856 98 E CB 2.655 32.436 29.700 0.134 0.000 1.571 98 E HN 0.381 8.761 8.360 0.032 0.000 0.431 99 H N -1.742 117.268 119.070 -0.100 0.000 2.547 99 H HA 0.028 4.517 4.556 -0.113 0.000 0.266 99 H C -0.267 174.864 175.328 -0.329 0.000 0.988 99 H CA 0.760 56.674 56.048 -0.224 0.000 1.147 99 H CB 0.328 29.907 29.762 -0.304 0.000 1.365 99 H HN -0.043 8.297 8.280 0.099 0.000 0.589 100 H N -2.589 116.531 119.070 0.083 0.000 2.670 100 H HA 0.094 4.691 4.556 0.068 0.000 0.361 100 H C -0.719 174.668 175.328 0.099 0.000 1.169 100 H CA -0.787 55.310 56.048 0.082 0.000 1.198 100 H CB 1.719 31.536 29.762 0.092 0.000 1.700 100 H HN -0.375 7.865 8.280 0.094 0.097 0.542 101 H N 2.886 122.057 119.070 0.168 0.000 2.587 101 H HA 0.165 4.797 4.556 0.127 0.000 0.325 101 H C -0.577 174.881 175.328 0.217 0.000 1.012 101 H CA -0.150 55.983 56.048 0.142 0.000 1.213 101 H CB 0.720 30.532 29.762 0.085 0.000 1.431 101 H HN 0.127 8.611 8.280 0.339 0.000 0.492 102 H N 5.915 124.986 119.070 0.002 0.000 4.331 102 H HA -0.160 4.409 4.556 0.022 0.000 0.283 102 H C -1.997 173.421 175.328 0.149 0.000 0.655 102 H CA 0.522 56.619 56.048 0.082 0.000 0.789 102 H CB 0.308 30.179 29.762 0.182 0.000 1.167 102 H HN 0.357 8.594 8.280 -0.073 0.000 0.316 103 H N 4.253 123.017 119.070 -0.510 0.000 2.636 103 H HA 0.044 4.333 4.556 -0.445 0.000 0.202 103 H C -0.385 174.664 175.328 -0.466 0.000 0.870 103 H CA 0.280 56.063 56.048 -0.441 0.000 0.943 103 H CB 1.358 31.016 29.762 -0.173 0.000 1.259 103 H HN 0.228 8.366 8.280 -0.236 0.000 0.440 104 H N 0.000 118.937 119.070 -0.222 0.000 2.539 104 H HA 0.000 4.514 4.556 -0.071 0.000 0.296 104 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 104 H CB 0.000 29.771 29.762 0.015 0.000 1.292 104 H HN 0.000 8.312 8.280 0.054 0.000 0.496