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 1uhz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPIS RLAQIQQARK EKEPDYILLS ERGMPRRREF VMQVKVGNEV DATA SEQUENCE ATGTGPNKKI AKKNAAEAML LQLGYKASTS LQDSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 S N 0.665 116.338 115.700 -0.044 0.000 3.688 2 S HA -0.137 4.308 4.470 -0.041 0.000 0.561 2 S C -1.191 173.391 174.600 -0.030 0.000 0.708 2 S CA -0.084 58.095 58.200 -0.034 0.000 1.405 2 S CB 0.151 63.339 63.200 -0.021 0.000 0.887 2 S HN -0.094 8.180 8.310 -0.060 0.000 0.801 3 S N 2.926 118.604 115.700 -0.036 0.000 2.573 3 S HA -0.093 4.359 4.470 -0.030 0.000 0.297 3 S C 0.514 175.102 174.600 -0.020 0.000 1.280 3 S CA 0.404 58.586 58.200 -0.030 0.000 1.061 3 S CB 0.889 64.068 63.200 -0.034 0.000 0.812 3 S HN 0.007 8.289 8.310 -0.047 0.000 0.500 4 G N 2.714 111.504 108.800 -0.016 0.000 2.855 4 G HA2 -0.146 3.808 3.960 -0.009 0.000 0.248 4 G HA3 -0.146 3.808 3.960 -0.010 0.000 0.248 4 G C -1.117 173.779 174.900 -0.008 0.000 1.243 4 G CA -0.024 45.069 45.100 -0.011 0.000 0.881 4 G HN -0.080 8.199 8.290 -0.018 0.000 0.598 5 S N -2.479 113.219 115.700 -0.004 0.000 3.716 5 S HA -0.258 4.212 4.470 0.001 0.000 0.741 5 S C -1.268 173.332 174.600 0.001 0.000 1.683 5 S CA 0.469 58.669 58.200 -0.001 0.000 1.667 5 S CB 0.705 63.904 63.200 -0.001 0.000 0.373 5 S HN -0.194 8.114 8.310 -0.003 0.000 0.933 6 S N 1.416 117.119 115.700 0.006 0.000 2.525 6 S HA -0.100 4.376 4.470 0.011 0.000 0.285 6 S C 0.677 175.283 174.600 0.009 0.000 1.283 6 S CA 1.176 59.382 58.200 0.010 0.000 1.072 6 S CB 0.434 63.643 63.200 0.015 0.000 0.867 6 S HN -0.013 8.301 8.310 0.006 0.000 0.492 7 G N 4.032 112.838 108.800 0.009 0.000 2.714 7 G HA2 0.437 4.401 3.960 0.006 0.000 0.292 7 G HA3 0.437 4.397 3.960 -0.001 0.000 0.292 7 G C -1.708 173.202 174.900 0.017 0.000 1.308 7 G CA -2.038 43.066 45.100 0.007 0.000 0.964 7 G HN -0.296 8.001 8.290 0.011 0.000 0.484 8 P HA 0.031 4.468 4.420 0.028 0.000 0.221 8 P C 0.929 178.260 177.300 0.052 0.000 1.155 8 P CA 1.556 64.675 63.100 0.032 0.000 0.812 8 P CB 0.362 32.084 31.700 0.036 0.000 0.801 9 I N -0.561 120.038 120.570 0.048 0.000 2.072 9 I HA -0.226 4.060 4.170 0.194 0.000 0.235 9 I C 2.233 178.390 176.117 0.067 0.000 1.058 9 I CA 2.229 63.575 61.300 0.077 0.000 1.320 9 I CB -1.460 36.522 38.000 -0.030 0.000 1.047 9 I HN -0.350 7.870 8.210 0.017 0.000 0.397 10 S N 1.079 116.797 115.700 0.030 0.000 2.368 10 S HA -0.501 3.987 4.470 0.029 0.000 0.226 10 S C 1.829 176.447 174.600 0.029 0.000 1.044 10 S CA 3.954 62.169 58.200 0.026 0.000 1.062 10 S CB -0.247 62.961 63.200 0.014 0.000 0.931 10 S HN 0.116 8.433 8.310 0.012 0.000 0.440 11 R N 0.901 121.417 120.500 0.027 0.000 2.133 11 R HA -0.301 4.060 4.340 0.034 0.000 0.247 11 R C 2.681 178.982 176.300 0.001 0.000 1.151 11 R CA 3.118 59.233 56.100 0.026 0.000 0.971 11 R CB -0.355 29.963 30.300 0.029 0.000 0.866 11 R HN -0.394 7.891 8.270 0.026 0.000 0.447 12 L N -1.712 119.510 121.223 -0.002 0.000 2.068 12 L HA -0.182 4.087 4.340 -0.119 0.000 0.204 12 L C 1.405 178.263 176.870 -0.020 0.000 1.076 12 L CA 2.509 57.323 54.840 -0.043 0.000 0.753 12 L CB -0.265 41.784 42.059 -0.016 0.000 0.910 12 L HN -0.286 7.840 8.230 0.027 0.121 0.439 13 A N -0.689 122.149 122.820 0.030 0.000 1.908 13 A HA -0.461 3.877 4.320 0.030 0.000 0.218 13 A C 2.126 179.721 177.584 0.018 0.000 1.181 13 A CA 3.304 55.361 52.037 0.033 0.000 0.627 13 A CB -0.907 18.124 19.000 0.052 0.000 0.818 13 A HN 0.609 8.615 8.150 0.055 0.177 0.445 14 Q N -2.728 117.085 119.800 0.020 0.000 2.226 14 Q HA -0.329 4.026 4.340 0.025 0.000 0.204 14 Q C 2.565 178.583 176.000 0.030 0.000 0.975 14 Q CA 3.132 58.951 55.803 0.027 0.000 0.866 14 Q CB -0.044 28.715 28.738 0.034 0.000 0.915 14 Q HN 0.771 8.932 8.270 0.023 0.123 0.440 15 I N 0.247 120.825 120.570 0.013 0.000 2.406 15 I HA -0.387 3.827 4.170 0.075 0.000 0.249 15 I C 2.033 178.151 176.117 0.001 0.000 1.122 15 I CA 3.326 64.635 61.300 0.014 0.000 1.431 15 I CB -0.147 37.798 38.000 -0.091 0.000 1.087 15 I HN -0.301 7.750 8.210 -0.008 0.155 0.424 16 Q N -1.306 118.483 119.800 -0.018 0.000 2.167 16 Q HA -0.316 4.010 4.340 -0.024 0.000 0.202 16 Q C 2.390 178.392 176.000 0.003 0.000 0.970 16 Q CA 2.639 58.433 55.803 -0.016 0.000 0.855 16 Q CB -0.939 27.786 28.738 -0.022 0.000 0.911 16 Q HN 0.184 8.341 8.270 -0.022 0.100 0.438 17 Q N -1.298 118.508 119.800 0.011 0.000 2.123 17 Q HA -0.122 4.225 4.340 0.012 0.000 0.196 17 Q C 2.100 178.112 176.000 0.020 0.000 0.958 17 Q CA 2.370 58.182 55.803 0.015 0.000 0.841 17 Q CB -0.258 28.490 28.738 0.016 0.000 0.915 17 Q HN 0.146 8.414 8.270 0.012 0.010 0.455 18 A N -0.485 122.352 122.820 0.029 0.000 1.972 18 A HA -0.172 4.165 4.320 0.030 0.000 0.219 18 A C 1.827 179.433 177.584 0.037 0.000 1.169 18 A CA 2.201 54.260 52.037 0.036 0.000 0.635 18 A CB -0.521 18.510 19.000 0.053 0.000 0.810 18 A HN 0.176 8.224 8.150 0.031 0.121 0.446 19 R N -3.707 116.816 120.500 0.038 0.000 2.236 19 R HA -0.111 4.256 4.340 0.045 0.000 0.208 19 R C -0.094 176.220 176.300 0.022 0.000 1.036 19 R CA 0.238 56.360 56.100 0.036 0.000 1.001 19 R CB 0.469 30.789 30.300 0.034 0.000 0.896 19 R HN -0.282 7.893 8.270 0.033 0.116 0.464 20 K N -4.667 115.743 120.400 0.017 0.000 3.192 20 K HA -0.384 3.997 4.320 0.011 -0.055 0.278 20 K C -0.700 175.905 176.600 0.008 0.000 1.164 20 K CA 1.447 57.742 56.287 0.012 0.000 0.816 20 K CB -2.126 30.381 32.500 0.012 0.000 1.256 20 K HN -0.207 7.871 8.250 0.018 0.182 0.497 21 E N -2.107 118.096 120.200 0.005 0.000 2.067 21 E HA 0.169 4.520 4.350 0.001 0.000 0.194 21 E C -0.192 176.406 176.600 -0.003 0.000 0.950 21 E CA 1.080 57.480 56.400 -0.000 0.000 0.872 21 E CB 1.636 31.334 29.700 -0.004 0.000 0.877 21 E HN -0.429 7.920 8.360 0.006 0.014 0.470 22 K N -2.137 118.259 120.400 -0.007 0.000 2.738 22 K HA 0.059 4.378 4.320 -0.002 0.000 0.278 22 K C -2.283 174.309 176.600 -0.013 0.000 1.069 22 K CA -0.416 55.866 56.287 -0.007 0.000 0.942 22 K CB 2.285 34.780 32.500 -0.008 0.000 1.381 22 K HN -0.467 7.777 8.250 -0.010 0.000 0.399 23 E N 2.492 122.691 120.200 -0.003 0.000 2.516 23 E HA -0.183 4.168 4.350 0.002 0.000 0.270 23 E C -1.374 175.212 176.600 -0.023 0.000 1.130 23 E CA -0.025 56.377 56.400 0.003 0.000 1.023 23 E CB 0.165 29.882 29.700 0.028 0.000 1.004 23 E HN 0.067 8.430 8.360 0.004 0.000 0.463 24 P HA 0.092 4.547 4.420 -0.160 -0.131 0.274 24 P C -1.623 175.594 177.300 -0.139 0.000 1.231 24 P CA -0.792 62.213 63.100 -0.159 0.000 0.790 24 P CB 0.640 32.165 31.700 -0.292 0.000 0.951 25 D N 1.749 122.029 120.400 -0.201 0.000 2.454 25 D HA 0.294 4.935 4.640 0.002 0.000 0.225 25 D C -1.130 175.075 176.300 -0.157 0.000 1.081 25 D CA -1.182 52.759 54.000 -0.097 0.000 0.864 25 D CB 1.526 42.291 40.800 -0.058 0.000 1.040 25 D HN 0.518 8.625 8.370 -0.234 0.122 0.517 26 Y N 3.749 124.044 120.300 -0.007 0.000 2.316 26 Y HA 0.294 5.061 4.550 -0.004 -0.220 0.331 26 Y C 0.367 176.268 175.900 0.003 0.000 1.083 26 Y CA 0.357 58.455 58.100 -0.004 0.000 1.206 26 Y CB 1.188 39.644 38.460 -0.006 0.000 1.195 26 Y HN 0.028 8.483 8.280 0.292 0.000 0.497 27 I N 3.254 123.909 120.570 0.142 0.000 2.533 27 I HA 0.142 4.369 4.170 0.095 0.000 0.290 27 I C -1.694 174.483 176.117 0.099 0.000 1.056 27 I CA -1.382 59.974 61.300 0.093 0.000 1.057 27 I CB 3.982 42.011 38.000 0.047 0.000 1.240 27 I HN 0.840 8.992 8.210 0.126 0.133 0.423 28 L N 6.502 127.780 121.223 0.092 0.000 2.315 28 L HA 0.023 4.435 4.340 0.119 0.000 0.283 28 L C -0.613 176.302 176.870 0.074 0.000 1.089 28 L CA 0.293 55.193 54.840 0.100 0.000 0.833 28 L CB -1.046 41.080 42.059 0.111 0.000 1.170 28 L HN 0.317 8.596 8.230 0.082 0.000 0.442 29 L N 7.586 128.852 121.223 0.071 0.000 1.993 29 L HA -0.053 4.307 4.340 0.033 0.000 0.206 29 L C 0.360 177.244 176.870 0.024 0.000 1.074 29 L CA 1.865 56.729 54.840 0.041 0.000 0.746 29 L CB 0.621 42.701 42.059 0.035 0.000 0.896 29 L HN 0.454 8.640 8.230 0.087 0.096 0.435 30 S N -6.531 109.179 115.700 0.016 0.000 2.724 30 S HA 0.128 4.583 4.470 -0.025 0.000 0.278 30 S C -2.533 171.989 174.600 -0.129 0.000 1.190 30 S CA -0.497 57.679 58.200 -0.040 0.000 0.860 30 S CB 1.522 64.689 63.200 -0.055 0.000 1.206 30 S HN -0.648 7.685 8.310 0.038 0.000 0.507 31 E N -0.788 119.241 120.200 -0.284 0.000 2.404 31 E HA 0.501 4.563 4.350 -0.717 -0.142 0.298 31 E C -2.195 174.111 176.600 -0.490 0.000 0.908 31 E CA -0.373 55.607 56.400 -0.700 0.000 0.808 31 E CB 1.672 30.578 29.700 -1.323 0.000 1.380 31 E HN 0.126 8.359 8.360 -0.212 0.000 0.392 32 R N 1.588 121.871 120.500 -0.362 0.000 2.752 32 R HA 0.395 4.603 4.340 -0.219 0.000 0.271 32 R C -1.810 174.403 176.300 -0.144 0.000 1.026 32 R CA -0.655 55.319 56.100 -0.210 0.000 0.901 32 R CB 4.550 34.772 30.300 -0.130 0.000 1.243 32 R HN 0.826 8.896 8.270 -0.333 0.000 0.463 33 G N -1.855 106.893 108.800 -0.088 0.000 2.331 33 G HA2 -0.171 3.768 3.960 -0.035 0.000 0.402 33 G HA3 -0.171 3.767 3.960 -0.037 0.000 0.402 33 G C -1.682 173.201 174.900 -0.028 0.000 1.275 33 G CA -0.488 44.584 45.100 -0.046 0.000 1.003 33 G HN -0.040 8.201 8.290 -0.081 0.000 0.500 34 M N 1.079 120.674 119.600 -0.009 0.000 2.233 34 M HA -0.119 4.359 4.480 -0.004 0.000 0.307 34 M C -0.817 175.487 176.300 0.006 0.000 1.026 34 M CA 0.077 55.377 55.300 0.000 0.000 1.109 34 M CB -0.230 32.375 32.600 0.009 0.000 1.463 34 M HN 0.391 8.678 8.290 -0.004 0.000 0.436 35 P HA 0.012 4.440 4.420 0.014 0.000 0.218 35 P C 1.662 178.978 177.300 0.027 0.000 1.152 35 P CA 2.205 65.314 63.100 0.014 0.000 0.826 35 P CB 0.175 31.881 31.700 0.009 0.000 0.790 36 R N -0.759 119.755 120.500 0.023 0.000 2.070 36 R HA -0.164 4.191 4.340 0.025 0.000 0.232 36 R C 1.297 177.620 176.300 0.038 0.000 1.138 36 R CA 2.011 58.127 56.100 0.026 0.000 0.936 36 R CB 0.055 30.366 30.300 0.019 0.000 0.839 36 R HN 0.022 8.303 8.270 0.017 0.000 0.429 37 R N -1.548 118.976 120.500 0.041 0.000 2.564 37 R HA 0.142 4.523 4.340 0.068 0.000 0.282 37 R C -0.658 175.685 176.300 0.072 0.000 1.573 37 R CA -0.878 55.256 56.100 0.058 0.000 1.588 37 R CB -0.497 29.829 30.300 0.043 0.000 1.154 37 R HN -0.169 8.120 8.270 0.032 0.000 0.606 38 R N 2.192 122.751 120.500 0.099 0.000 2.698 38 R HA -0.159 4.334 4.340 0.019 -0.142 0.266 38 R C -0.625 175.749 176.300 0.122 0.000 1.026 38 R CA 0.725 56.869 56.100 0.072 0.000 1.102 38 R CB 1.040 31.371 30.300 0.052 0.000 0.978 38 R HN 0.183 8.522 8.270 0.116 0.000 0.436 39 E N 3.349 123.559 120.200 0.017 0.000 2.115 39 E HA 0.485 5.150 4.350 0.136 -0.234 0.282 39 E C -1.311 175.276 176.600 -0.022 0.000 0.987 39 E CA -0.945 55.485 56.400 0.050 0.000 0.797 39 E CB 1.732 31.440 29.700 0.013 0.000 1.086 39 E HN 0.319 8.530 8.360 -0.049 0.120 0.397 40 F N 5.929 125.882 119.950 0.004 0.000 2.415 40 F HA 0.157 4.785 4.527 0.006 -0.098 0.348 40 F C -0.869 174.937 175.800 0.011 0.000 1.119 40 F CA -0.466 57.538 58.000 0.006 0.000 1.069 40 F CB 2.605 41.608 39.000 0.004 0.000 1.124 40 F HN 0.238 8.768 8.300 0.383 0.000 0.472 41 V N 5.280 125.269 119.914 0.124 0.000 2.406 41 V HA 0.072 4.349 4.120 0.090 -0.103 0.272 41 V C -1.150 175.016 176.094 0.121 0.000 1.043 41 V CA 0.365 62.721 62.300 0.092 0.000 0.915 41 V CB 0.673 32.518 31.823 0.036 0.000 0.988 41 V HN 0.692 8.789 8.190 0.045 0.119 0.466 42 M N 8.059 127.729 119.600 0.115 0.000 2.528 42 M HA 0.502 5.061 4.480 0.131 0.000 0.321 42 M C -2.056 174.305 176.300 0.102 0.000 1.153 42 M CA -1.785 53.590 55.300 0.126 0.000 0.951 42 M CB 4.366 37.050 32.600 0.140 0.000 1.705 42 M HN 1.017 9.262 8.290 0.102 0.106 0.451 43 Q N 1.996 121.859 119.800 0.105 0.000 2.387 43 Q HA 0.805 5.317 4.340 0.034 -0.152 0.273 43 Q C -2.032 173.972 176.000 0.007 0.000 1.089 43 Q CA -1.890 53.942 55.803 0.048 0.000 0.824 43 Q CB 4.719 33.473 28.738 0.027 0.000 1.367 43 Q HN 0.867 9.117 8.270 0.131 0.099 0.443 44 V N 3.104 122.959 119.914 -0.099 0.000 2.623 44 V HA 0.438 4.453 4.120 -0.433 -0.155 0.304 44 V C -2.971 172.990 176.094 -0.222 0.000 1.054 44 V CA -2.136 59.981 62.300 -0.305 0.000 0.882 44 V CB 3.174 34.748 31.823 -0.415 0.000 1.002 44 V HN 1.090 9.143 8.190 -0.071 0.094 0.424 45 K N 9.190 129.448 120.400 -0.238 0.000 2.394 45 K HA 0.501 4.897 4.320 -0.122 -0.150 0.260 45 K C -1.871 174.633 176.600 -0.160 0.000 0.967 45 K CA -1.380 54.817 56.287 -0.150 0.000 0.855 45 K CB 2.654 35.097 32.500 -0.095 0.000 1.101 45 K HN 0.777 8.715 8.250 -0.304 0.130 0.433 46 V N 7.425 127.260 119.914 -0.132 0.000 2.409 46 V HA 0.258 4.309 4.120 -0.115 0.000 0.290 46 V C -0.399 175.651 176.094 -0.074 0.000 1.017 46 V CA -1.249 60.982 62.300 -0.115 0.000 0.841 46 V CB 1.985 33.724 31.823 -0.140 0.000 1.003 46 V HN 0.769 8.774 8.190 -0.114 0.116 0.426 47 G N 8.907 117.673 108.800 -0.057 0.000 2.686 47 G HA2 -0.517 3.426 3.960 -0.030 0.000 0.329 47 G HA3 -0.517 3.425 3.960 -0.031 0.000 0.329 47 G C -0.841 174.040 174.900 -0.032 0.000 1.187 47 G CA 1.945 47.024 45.100 -0.036 0.000 0.965 47 G HN 0.621 8.876 8.290 -0.058 0.000 0.549 48 N N 5.272 123.956 118.700 -0.027 0.000 2.328 48 N HA 0.170 4.896 4.740 -0.022 0.000 0.247 48 N C -1.087 174.408 175.510 -0.025 0.000 1.165 48 N CA -0.288 52.749 53.050 -0.022 0.000 0.873 48 N CB 0.829 39.308 38.487 -0.013 0.000 1.125 48 N HN 0.194 8.559 8.380 -0.024 0.000 0.513 49 E N -0.211 119.967 120.200 -0.037 0.000 2.336 49 E HA 0.339 4.671 4.350 -0.030 0.000 0.267 49 E C -2.333 174.233 176.600 -0.057 0.000 0.906 49 E CA -1.155 55.220 56.400 -0.041 0.000 0.781 49 E CB 4.712 34.387 29.700 -0.042 0.000 1.261 49 E HN 0.129 8.264 8.360 -0.046 0.198 0.436 50 V N 0.125 120.008 119.914 -0.052 0.000 3.049 50 V HA 0.881 5.159 4.120 -0.084 -0.208 0.309 50 V C -1.605 174.457 176.094 -0.053 0.000 1.148 50 V CA -2.732 59.532 62.300 -0.060 0.000 0.990 50 V CB 3.621 35.417 31.823 -0.044 0.000 1.039 50 V HN 0.132 8.298 8.190 -0.040 0.000 0.430 51 A N 5.651 128.434 122.820 -0.060 0.000 2.593 51 A HA 0.629 4.934 4.320 -0.026 0.000 0.290 51 A C -2.809 174.763 177.584 -0.021 0.000 1.126 51 A CA -0.726 51.288 52.037 -0.040 0.000 0.695 51 A CB 3.177 22.147 19.000 -0.050 0.000 1.290 51 A HN 1.059 9.058 8.150 -0.078 0.104 0.414 52 T N -2.896 111.659 114.554 0.001 0.000 2.906 52 T HA 0.876 5.426 4.350 0.031 -0.181 0.295 52 T C 0.078 174.802 174.700 0.040 0.000 1.075 52 T CA -2.266 59.848 62.100 0.024 0.000 1.005 52 T CB 3.308 72.189 68.868 0.021 0.000 1.136 52 T HN -0.033 8.208 8.240 0.002 0.000 0.498 53 G N 0.905 109.742 108.800 0.061 0.000 2.719 53 G HA2 0.412 4.403 3.960 0.053 0.000 0.298 53 G HA3 0.412 4.641 3.960 0.081 -0.221 0.298 53 G C -2.872 172.072 174.900 0.073 0.000 1.433 53 G CA -0.526 44.614 45.100 0.067 0.000 1.034 53 G HN 0.560 8.782 8.290 0.070 0.110 0.517 54 T N -0.060 114.531 114.554 0.062 0.000 2.841 54 T HA 1.017 5.683 4.350 0.097 -0.258 0.283 54 T C -0.404 174.337 174.700 0.068 0.000 1.000 54 T CA -2.795 59.348 62.100 0.072 0.000 0.977 54 T CB 2.986 71.886 68.868 0.054 0.000 0.979 54 T HN -0.326 7.945 8.240 0.051 0.000 0.446 55 G N 1.294 110.149 108.800 0.092 0.000 2.682 55 G HA2 0.448 4.441 3.960 0.055 0.000 0.303 55 G HA3 0.448 4.440 3.960 0.052 0.000 0.303 55 G C -2.707 172.259 174.900 0.109 0.000 1.341 55 G CA -1.032 44.112 45.100 0.074 0.000 0.784 55 G HN -0.467 7.904 8.290 0.134 0.000 0.497 56 P HA 0.107 4.728 4.420 0.118 -0.130 0.229 56 P C -1.821 175.554 177.300 0.126 0.000 1.160 56 P CA 0.395 63.552 63.100 0.096 0.000 0.777 56 P CB 0.783 32.512 31.700 0.049 0.000 0.814 57 N N -6.536 112.184 118.700 0.033 0.000 2.494 57 N HA 0.054 4.656 4.740 -0.230 0.000 0.270 57 N C -0.109 175.178 175.510 -0.372 0.000 1.285 57 N CA -1.477 51.443 53.050 -0.216 0.000 0.812 57 N CB 2.181 40.540 38.487 -0.214 0.000 1.557 57 N HN -0.969 7.382 8.380 0.019 0.040 0.487 58 K N 1.254 121.063 120.400 -0.986 0.000 2.034 58 K HA -0.474 3.692 4.320 -0.257 0.000 0.214 58 K C 1.462 177.912 176.600 -0.250 0.000 1.051 58 K CA 4.894 60.833 56.287 -0.581 0.000 0.931 58 K CB -0.019 32.080 32.500 -0.669 0.000 0.715 58 K HN 0.588 7.779 8.250 -1.764 0.000 0.446 59 K N -1.566 118.678 120.400 -0.261 0.000 1.990 59 K HA -0.290 3.925 4.320 -0.174 0.000 0.225 59 K C 2.308 178.839 176.600 -0.116 0.000 1.053 59 K CA 3.422 59.606 56.287 -0.171 0.000 0.982 59 K CB -0.686 31.723 32.500 -0.152 0.000 0.734 59 K HN -0.157 7.896 8.250 -0.330 0.000 0.448 60 I N -0.741 119.775 120.570 -0.089 0.000 2.145 60 I HA -0.534 3.613 4.170 -0.038 0.000 0.244 60 I C 1.345 177.455 176.117 -0.011 0.000 1.075 60 I CA 3.207 64.483 61.300 -0.040 0.000 1.332 60 I CB -0.459 37.528 38.000 -0.023 0.000 1.033 60 I HN -0.222 7.926 8.210 -0.104 0.000 0.410 61 A N -1.799 121.022 122.820 0.001 0.000 1.997 61 A HA -0.464 3.848 4.320 0.068 0.049 0.221 61 A C 1.255 178.872 177.584 0.055 0.000 1.172 61 A CA 3.525 55.595 52.037 0.055 0.000 0.645 61 A CB -0.891 18.178 19.000 0.115 0.000 0.813 61 A HN 0.535 8.513 8.150 -0.024 0.157 0.454 62 K N -3.002 117.400 120.400 0.003 0.000 2.044 62 K HA -0.261 4.130 4.320 0.120 0.000 0.204 62 K C 2.174 178.798 176.600 0.040 0.000 1.049 62 K CA 2.879 59.166 56.287 -0.001 0.000 0.945 62 K CB -0.004 32.373 32.500 -0.205 0.000 0.724 62 K HN 0.255 8.313 8.250 -0.047 0.165 0.440 63 K N -0.714 119.679 120.400 -0.012 0.000 2.097 63 K HA -0.345 3.982 4.320 0.013 0.000 0.206 63 K C 2.509 179.136 176.600 0.045 0.000 1.049 63 K CA 3.884 60.176 56.287 0.009 0.000 0.933 63 K CB -0.214 32.276 32.500 -0.017 0.000 0.717 63 K HN -0.146 8.000 8.250 -0.043 0.078 0.442 64 N N -1.449 117.277 118.700 0.044 0.000 2.396 64 N HA -0.221 4.541 4.740 0.037 0.000 0.180 64 N C 1.508 177.055 175.510 0.063 0.000 1.028 64 N CA 3.284 56.362 53.050 0.047 0.000 0.893 64 N CB 0.330 38.843 38.487 0.043 0.000 0.967 64 N HN 0.613 8.891 8.380 0.035 0.122 0.440 65 A N 0.673 123.554 122.820 0.100 0.000 1.841 65 A HA -0.170 4.360 4.320 0.072 -0.167 0.214 65 A C 1.542 179.176 177.584 0.084 0.000 1.195 65 A CA 2.901 55.006 52.037 0.114 0.000 0.611 65 A CB -0.636 18.493 19.000 0.215 0.000 0.835 65 A HN -0.842 7.212 8.150 0.114 0.164 0.443 66 A N -1.580 121.330 122.820 0.149 0.000 1.883 66 A HA -0.472 3.853 4.320 0.009 0.000 0.217 66 A C 1.510 179.107 177.584 0.021 0.000 1.186 66 A CA 3.236 55.322 52.037 0.081 0.000 0.624 66 A CB -0.935 18.159 19.000 0.157 0.000 0.822 66 A HN -0.178 8.119 8.150 0.245 0.000 0.444 67 E N -1.069 119.153 120.200 0.037 0.000 2.086 67 E HA -0.470 3.892 4.350 0.020 0.000 0.205 67 E C 2.139 178.746 176.600 0.012 0.000 1.027 67 E CA 3.206 59.620 56.400 0.023 0.000 0.830 67 E CB -0.145 29.572 29.700 0.029 0.000 0.751 67 E HN -0.360 8.034 8.360 0.056 0.000 0.456 68 A N -1.720 121.107 122.820 0.013 0.000 1.902 68 A HA -0.271 4.056 4.320 0.011 0.000 0.217 68 A C 2.099 179.674 177.584 -0.016 0.000 1.181 68 A CA 3.099 55.139 52.037 0.005 0.000 0.623 68 A CB -0.731 18.274 19.000 0.009 0.000 0.818 68 A HN -0.343 7.821 8.150 0.022 0.000 0.443 69 M N 0.627 120.204 119.600 -0.038 0.000 2.149 69 M HA -0.181 4.517 4.480 -0.070 -0.260 0.261 69 M C 2.316 178.549 176.300 -0.113 0.000 1.064 69 M CA 1.632 56.884 55.300 -0.081 0.000 1.102 69 M CB -0.282 32.248 32.600 -0.117 0.000 1.369 69 M HN -0.172 8.021 8.290 -0.027 0.080 0.408 70 L N -1.468 119.693 121.223 -0.104 0.000 2.109 70 L HA -0.420 3.714 4.340 -0.343 0.000 0.207 70 L C 2.183 179.057 176.870 0.007 0.000 1.086 70 L CA 3.080 57.837 54.840 -0.137 0.000 0.760 70 L CB -0.697 41.315 42.059 -0.078 0.000 0.910 70 L HN 0.745 8.732 8.230 -0.064 0.205 0.437 71 L N -1.089 120.149 121.223 0.024 0.000 2.027 71 L HA -0.468 3.922 4.340 0.084 0.000 0.206 71 L C 2.061 178.963 176.870 0.053 0.000 1.074 71 L CA 3.611 58.483 54.840 0.053 0.000 0.745 71 L CB -0.183 41.897 42.059 0.036 0.000 0.898 71 L HN 0.145 8.191 8.230 0.005 0.186 0.433 72 Q N -0.895 118.919 119.800 0.023 0.000 2.181 72 Q HA -0.348 4.007 4.340 0.025 0.000 0.205 72 Q C 1.772 177.797 176.000 0.041 0.000 0.980 72 Q CA 2.957 58.772 55.803 0.020 0.000 0.862 72 Q CB -0.113 28.623 28.738 -0.003 0.000 0.905 72 Q HN 0.515 8.655 8.270 0.004 0.132 0.429 73 L N -2.518 118.734 121.223 0.048 0.000 2.109 73 L HA -0.106 4.285 4.340 0.086 0.000 0.207 73 L C 0.988 178.012 176.870 0.257 0.000 1.086 73 L CA 0.616 55.528 54.840 0.121 0.000 0.760 73 L CB 0.715 42.756 42.059 -0.031 0.000 0.910 73 L HN -0.596 7.530 8.230 0.007 0.108 0.437 74 G N -3.665 105.300 108.800 0.276 0.000 2.237 74 G HA2 -0.210 3.881 3.960 0.121 0.000 0.153 74 G HA3 -0.210 3.824 3.960 0.123 0.000 0.153 74 G C -0.207 174.815 174.900 0.203 0.000 1.039 74 G CA -0.219 44.995 45.100 0.189 0.000 0.719 74 G HN -0.466 7.864 8.290 0.231 0.098 0.491 75 Y N -2.049 118.252 120.300 0.002 0.000 2.458 75 Y HA 0.112 4.664 4.550 0.003 0.000 0.254 75 Y C -0.353 175.550 175.900 0.005 0.000 1.120 75 Y CA -0.315 57.787 58.100 0.004 0.000 1.282 75 Y CB 1.275 39.738 38.460 0.005 0.000 1.109 75 Y HN 0.190 8.635 8.280 0.449 0.105 0.526 76 K N -1.957 118.537 120.400 0.158 0.000 2.734 76 K HA 0.197 4.561 4.320 0.073 0.000 0.200 76 K C -1.144 175.492 176.600 0.059 0.000 1.120 76 K CA -0.557 55.783 56.287 0.089 0.000 1.067 76 K CB 0.250 32.799 32.500 0.081 0.000 0.771 76 K HN -0.374 7.976 8.250 0.168 0.000 0.481 77 A N -0.371 122.483 122.820 0.055 0.000 1.887 77 A HA -0.052 4.289 4.320 0.036 0.000 0.212 77 A C 1.850 179.447 177.584 0.022 0.000 1.198 77 A CA 2.667 54.726 52.037 0.037 0.000 0.628 77 A CB -0.711 18.311 19.000 0.037 0.000 0.847 77 A HN 0.079 8.267 8.150 0.063 0.000 0.449 78 S N -1.545 114.164 115.700 0.014 0.000 2.369 78 S HA -0.386 4.086 4.470 0.003 0.000 0.225 78 S C 2.079 176.685 174.600 0.009 0.000 1.043 78 S CA 3.848 62.052 58.200 0.006 0.000 1.074 78 S CB -0.907 62.290 63.200 -0.004 0.000 0.962 78 S HN 0.366 8.684 8.310 0.013 0.000 0.433 79 T N 3.098 117.660 114.554 0.013 0.000 2.652 79 T HA -0.358 3.998 4.350 0.010 0.000 0.267 79 T C 1.811 176.520 174.700 0.015 0.000 1.039 79 T CA 5.002 67.111 62.100 0.014 0.000 1.153 79 T CB -0.420 68.459 68.868 0.019 0.000 0.863 79 T HN 0.212 8.462 8.240 0.016 0.000 0.428 80 S N 2.416 118.128 115.700 0.019 0.000 2.404 80 S HA -0.382 4.098 4.470 0.018 0.000 0.230 80 S C 1.932 176.540 174.600 0.013 0.000 1.046 80 S CA 3.951 62.162 58.200 0.018 0.000 1.135 80 S CB -0.369 62.844 63.200 0.021 0.000 1.056 80 S HN -0.742 7.582 8.310 0.024 0.000 0.426 81 L N 0.257 121.488 121.223 0.012 0.000 1.990 81 L HA -0.539 3.807 4.340 0.009 0.000 0.213 81 L C 1.946 178.820 176.870 0.008 0.000 1.072 81 L CA 3.585 58.430 54.840 0.009 0.000 0.755 81 L CB -0.633 41.431 42.059 0.008 0.000 0.889 81 L HN 0.159 8.397 8.230 0.014 0.000 0.432 82 Q N -1.530 118.274 119.800 0.007 0.000 2.082 82 Q HA -0.431 4.051 4.340 0.004 -0.139 0.211 82 Q C 2.355 178.358 176.000 0.006 0.000 1.002 82 Q CA 2.991 58.797 55.803 0.006 0.000 0.868 82 Q CB -0.325 28.416 28.738 0.005 0.000 0.931 82 Q HN 0.066 8.340 8.270 0.008 0.000 0.414 83 D N -2.576 117.829 120.400 0.008 0.000 2.084 83 D HA -0.156 4.488 4.640 0.007 0.000 0.194 83 D C 2.319 178.623 176.300 0.007 0.000 0.990 83 D CA 2.452 56.456 54.000 0.008 0.000 0.826 83 D CB 0.260 41.066 40.800 0.010 0.000 0.971 83 D HN -0.021 8.182 8.370 0.009 0.173 0.453 84 S N -1.479 114.226 115.700 0.008 0.000 2.387 84 S HA -0.222 4.252 4.470 0.007 0.000 0.230 84 S C 0.443 175.047 174.600 0.006 0.000 1.035 84 S CA 2.049 60.253 58.200 0.007 0.000 1.014 84 S CB 0.780 63.984 63.200 0.008 0.000 0.836 84 S HN -0.141 8.120 8.310 0.009 0.055 0.466 85 G N -2.768 106.035 108.800 0.005 0.000 2.579 85 G HA2 0.221 4.184 3.960 0.004 0.000 0.292 85 G HA3 0.221 4.184 3.960 0.004 0.000 0.292 85 G C -3.050 171.853 174.900 0.004 0.000 1.484 85 G CA -0.463 44.640 45.100 0.004 0.000 0.813 85 G HN -0.243 7.840 8.290 0.006 0.211 0.515 86 P HA 0.037 4.459 4.420 0.002 0.000 0.212 86 P C 0.160 177.461 177.300 0.002 0.000 1.179 86 P CA 0.366 63.468 63.100 0.002 0.000 0.898 86 P CB 0.582 32.283 31.700 0.002 0.000 0.775 87 S N -0.384 115.317 115.700 0.002 0.000 3.267 87 S HA -0.181 4.290 4.470 0.001 0.000 0.389 87 S C -0.661 173.940 174.600 0.000 0.000 0.863 87 S CA 0.153 58.353 58.200 0.001 0.000 1.354 87 S CB -0.216 62.985 63.200 0.002 0.000 1.008 87 S HN -0.095 8.216 8.310 0.002 0.000 0.602 88 S N 2.243 117.943 115.700 0.000 0.000 2.494 88 S HA 0.034 4.504 4.470 -0.001 0.000 0.312 88 S C -0.039 174.560 174.600 -0.001 0.000 1.121 88 S CA -0.020 58.180 58.200 -0.001 0.000 1.068 88 S CB 0.159 63.359 63.200 -0.001 0.000 1.141 88 S HN 0.040 8.350 8.310 0.000 0.000 0.527 89 G N 0.000 108.799 108.800 -0.001 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 89 G HN 0.000 8.289 8.290 -0.001 0.000 0.925