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 2js1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSELFSVPYF IENLKQHIEM NQSEDKIHAM NSYYRSVVST LVQDQLTKNA DATA SEQUENCE VVLKRIQHLD EAYNKVKRGE SKLEHHHHHH 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 4.497 4.480 0.028 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 S N 1.377 117.078 115.700 0.002 0.000 2.348 2 S HA -0.157 4.307 4.470 -0.011 0.000 0.219 2 S C -0.582 173.991 174.600 -0.045 0.000 1.033 2 S CA 0.702 58.891 58.200 -0.018 0.000 0.974 2 S CB 0.270 63.453 63.200 -0.027 0.000 0.868 2 S HN -0.445 7.864 8.310 -0.001 0.000 0.459 3 E N -0.023 120.157 120.200 -0.032 0.000 3.702 3 E HA -0.230 4.126 4.350 0.010 0.000 0.159 3 E C -1.726 174.677 176.600 -0.327 0.000 1.963 3 E CA 0.735 57.113 56.400 -0.037 0.000 0.824 3 E CB -0.724 29.046 29.700 0.116 0.000 1.065 3 E HN -0.129 8.223 8.360 -0.013 0.000 0.346 4 L N 1.428 122.510 121.223 -0.236 0.000 2.834 4 L HA 0.066 3.939 4.340 -0.779 0.000 0.277 4 L C 0.581 177.481 176.870 0.050 0.000 0.944 4 L CA -0.078 54.557 54.840 -0.341 0.000 1.065 4 L CB 1.040 42.935 42.059 -0.272 0.000 1.623 4 L HN -0.503 7.687 8.230 -0.066 0.000 0.347 5 F N -2.256 117.630 119.950 -0.107 0.000 2.586 5 F HA -0.452 4.031 4.527 -0.075 0.000 0.638 5 F C -0.883 174.886 175.800 -0.051 0.000 0.493 5 F CA 1.726 59.685 58.000 -0.069 0.000 0.761 5 F CB -0.531 38.434 39.000 -0.059 0.000 1.635 5 F HN 0.268 8.596 8.300 0.046 0.000 0.259 6 S N 1.305 117.086 115.700 0.135 0.000 2.537 6 S HA -0.055 4.442 4.470 0.044 0.000 0.286 6 S C 1.586 176.204 174.600 0.030 0.000 1.299 6 S CA 0.504 58.754 58.200 0.083 0.000 1.067 6 S CB 0.531 63.829 63.200 0.164 0.000 0.864 6 S HN -0.102 8.186 8.310 0.204 0.144 0.494 7 V N 5.682 125.551 119.914 -0.075 0.000 2.287 7 V HA -0.329 3.675 4.120 -0.194 0.000 0.248 7 V C 0.031 176.174 176.094 0.082 0.000 1.053 7 V CA 5.498 67.751 62.300 -0.080 0.000 1.027 7 V CB -1.711 30.043 31.823 -0.116 0.000 0.646 7 V HN 0.641 8.767 8.190 -0.105 0.000 0.447 8 P HA -0.267 4.184 4.420 0.050 0.000 0.219 8 P C 0.752 178.126 177.300 0.123 0.000 1.144 8 P CA 2.381 65.529 63.100 0.080 0.000 0.806 8 P CB -0.856 30.879 31.700 0.057 0.000 0.771 9 Y N -0.425 119.938 120.300 0.104 0.000 2.181 9 Y HA -0.444 4.149 4.550 0.072 0.000 0.288 9 Y C 1.781 177.791 175.900 0.182 0.000 1.146 9 Y CA 4.060 62.243 58.100 0.139 0.000 1.164 9 Y CB 0.100 38.676 38.460 0.193 0.000 0.982 9 Y HN -0.536 7.765 8.280 0.322 0.172 0.515 10 F N -2.233 117.812 119.950 0.157 0.000 2.134 10 F HA -0.362 4.261 4.527 0.159 0.000 0.299 10 F C 2.372 178.051 175.800 -0.203 0.000 1.097 10 F CA 3.269 61.310 58.000 0.069 0.000 1.264 10 F CB -0.352 38.745 39.000 0.163 0.000 1.001 10 F HN -0.287 8.332 8.300 0.686 0.092 0.479 11 I N -1.974 118.614 120.570 0.030 0.000 2.252 11 I HA -0.531 3.541 4.170 -0.163 0.000 0.245 11 I C 2.378 178.357 176.117 -0.230 0.000 1.102 11 I CA 3.750 64.982 61.300 -0.113 0.000 1.385 11 I CB -0.251 37.726 38.000 -0.038 0.000 1.064 11 I HN -0.865 7.430 8.210 0.142 0.000 0.414 12 E N -1.100 118.967 120.200 -0.221 0.000 2.219 12 E HA -0.408 3.808 4.350 -0.222 0.000 0.198 12 E C 2.051 178.413 176.600 -0.396 0.000 0.998 12 E CA 3.228 59.458 56.400 -0.284 0.000 0.818 12 E CB -0.881 28.635 29.700 -0.306 0.000 0.741 12 E HN 0.222 8.387 8.360 -0.147 0.106 0.477 13 N N -1.674 116.727 118.700 -0.497 0.000 2.270 13 N HA -0.183 4.245 4.740 -0.519 0.000 0.181 13 N C 1.909 176.904 175.510 -0.859 0.000 1.016 13 N CA 2.362 55.055 53.050 -0.595 0.000 0.870 13 N CB -0.119 38.047 38.487 -0.535 0.000 0.979 13 N HN -0.789 7.167 8.380 -0.465 0.145 0.431 14 L N -0.662 120.156 121.223 -0.677 0.000 2.109 14 L HA -0.262 3.691 4.340 -0.645 0.000 0.207 14 L C 1.851 178.498 176.870 -0.372 0.000 1.086 14 L CA 2.351 56.869 54.840 -0.536 0.000 0.760 14 L CB -0.499 41.377 42.059 -0.305 0.000 0.910 14 L HN 0.233 7.982 8.230 -0.549 0.151 0.437 15 K N -0.561 119.655 120.400 -0.308 0.000 2.103 15 K HA -0.525 3.705 4.320 -0.150 0.000 0.207 15 K C 1.989 178.481 176.600 -0.180 0.000 1.048 15 K CA 3.968 60.135 56.287 -0.200 0.000 0.930 15 K CB -0.413 31.980 32.500 -0.179 0.000 0.716 15 K HN -0.348 7.706 8.250 -0.327 0.000 0.444 16 Q N -2.388 117.254 119.800 -0.263 0.000 2.119 16 Q HA -0.331 3.950 4.340 -0.097 0.000 0.201 16 Q C 2.348 178.337 176.000 -0.019 0.000 0.972 16 Q CA 3.547 59.255 55.803 -0.158 0.000 0.847 16 Q CB -0.361 28.266 28.738 -0.186 0.000 0.903 16 Q HN -0.296 7.739 8.270 -0.375 0.010 0.433 17 H N -0.848 118.187 119.070 -0.059 0.000 2.293 17 H HA -0.271 4.276 4.556 -0.016 0.000 0.300 17 H C 2.616 177.931 175.328 -0.021 0.000 1.082 17 H CA 2.389 58.419 56.048 -0.030 0.000 1.308 17 H CB -0.478 29.269 29.762 -0.024 0.000 1.375 17 H HN -0.751 7.116 8.280 -0.498 0.114 0.495 18 I N -5.246 115.378 120.570 0.089 0.000 2.286 18 I HA -0.140 4.060 4.170 0.050 0.000 0.245 18 I C 1.870 177.997 176.117 0.016 0.000 1.104 18 I CA 2.532 63.854 61.300 0.036 0.000 1.397 18 I CB 0.105 38.102 38.000 -0.004 0.000 1.072 18 I HN -0.370 7.869 8.210 0.050 0.000 0.417 19 E N 0.903 121.098 120.200 -0.007 0.000 2.017 19 E HA -0.210 4.135 4.350 -0.008 0.000 0.193 19 E C 0.910 177.517 176.600 0.011 0.000 0.997 19 E CA 2.539 58.933 56.400 -0.010 0.000 0.804 19 E CB 0.689 30.367 29.700 -0.036 0.000 0.757 19 E HN -0.039 8.190 8.360 -0.027 0.115 0.448 20 M N -2.918 116.694 119.600 0.020 0.000 2.311 20 M HA 0.015 4.510 4.480 0.025 0.000 0.214 20 M C -1.525 174.802 176.300 0.046 0.000 0.868 20 M CA -0.054 55.264 55.300 0.031 0.000 1.766 20 M CB 1.657 34.275 32.600 0.030 0.000 1.121 20 M HN -0.108 8.064 8.290 0.016 0.127 0.870 21 N N -3.948 114.781 118.700 0.048 0.000 2.704 21 N HA 0.037 4.806 4.740 0.048 0.000 0.226 21 N C 0.170 175.700 175.510 0.032 0.000 1.368 21 N CA -0.257 52.818 53.050 0.041 0.000 1.385 21 N CB -1.587 36.917 38.487 0.028 0.000 1.500 21 N HN -0.196 8.211 8.380 0.045 0.000 0.580 22 Q N 1.116 120.944 119.800 0.046 0.000 2.096 22 Q HA -0.214 4.142 4.340 0.028 0.000 0.204 22 Q C -0.024 175.982 176.000 0.010 0.000 0.982 22 Q CA 2.609 58.432 55.803 0.034 0.000 0.850 22 Q CB 0.353 29.124 28.738 0.055 0.000 0.901 22 Q HN 0.543 8.857 8.270 0.074 0.000 0.422 23 S N -5.221 110.471 115.700 -0.013 0.000 2.856 23 S HA 0.121 4.577 4.470 -0.023 0.000 0.140 23 S C -1.022 173.524 174.600 -0.090 0.000 0.931 23 S CA 0.651 58.828 58.200 -0.038 0.000 0.993 23 S CB -0.536 62.646 63.200 -0.030 0.000 1.688 23 S HN -0.136 8.166 8.310 -0.013 0.000 0.529 24 E N 1.682 121.835 120.200 -0.078 0.000 1.765 24 E HA 0.079 4.374 4.350 -0.092 0.000 0.116 24 E C -2.444 174.143 176.600 -0.021 0.000 1.968 24 E CA -0.178 56.160 56.400 -0.102 0.000 1.163 24 E CB 0.943 30.473 29.700 -0.283 0.000 1.631 24 E HN -0.228 8.109 8.360 -0.038 0.000 0.735 25 D N -1.821 118.587 120.400 0.014 0.000 2.946 25 D HA 0.208 4.879 4.640 0.052 0.000 0.337 25 D C -1.251 175.098 176.300 0.082 0.000 1.332 25 D CA -0.498 53.541 54.000 0.065 0.000 0.935 25 D CB 2.526 43.394 40.800 0.114 0.000 1.440 25 D HN -0.111 8.257 8.370 -0.003 0.000 0.540 26 K N 0.332 120.783 120.400 0.086 0.000 2.521 26 K HA -0.040 4.307 4.320 0.045 0.000 0.182 26 K C 1.702 178.312 176.600 0.017 0.000 1.096 26 K CA 1.387 57.702 56.287 0.046 0.000 1.167 26 K CB 0.513 33.030 32.500 0.028 0.000 1.596 26 K HN 0.264 8.581 8.250 0.111 0.000 0.467 27 I N 0.603 121.135 120.570 -0.064 0.000 2.361 27 I HA -0.300 3.814 4.170 -0.095 0.000 0.251 27 I C 1.324 177.358 176.117 -0.139 0.000 1.133 27 I CA 2.562 63.774 61.300 -0.147 0.000 1.413 27 I CB 0.118 37.963 38.000 -0.258 0.000 1.073 27 I HN 0.416 8.584 8.210 -0.069 0.000 0.424 28 H N -1.967 117.127 119.070 0.040 0.000 2.568 28 H HA -0.102 4.491 4.556 0.061 0.000 0.275 28 H C 1.164 176.533 175.328 0.069 0.000 1.028 28 H CA 1.645 57.724 56.048 0.051 0.000 1.173 28 H CB -1.642 28.141 29.762 0.034 0.000 1.335 28 H HN 0.216 8.425 8.280 -0.092 0.016 0.614 29 A N 0.383 123.292 122.820 0.148 0.000 1.874 29 A HA -0.199 4.192 4.320 0.118 0.000 0.214 29 A C 1.207 178.927 177.584 0.226 0.000 1.189 29 A CA 3.093 55.225 52.037 0.158 0.000 0.615 29 A CB -0.381 18.725 19.000 0.176 0.000 0.830 29 A HN -0.291 7.679 8.150 0.094 0.238 0.443 30 M N -2.204 117.518 119.600 0.203 0.000 2.086 30 M HA -0.532 4.153 4.480 0.342 0.000 0.261 30 M C 1.607 178.119 176.300 0.352 0.000 1.067 30 M CA 4.193 59.665 55.300 0.286 0.000 1.116 30 M CB -0.777 31.953 32.600 0.217 0.000 1.348 30 M HN -0.670 7.700 8.290 0.134 0.000 0.407 31 N N -0.248 118.606 118.700 0.258 0.000 2.061 31 N HA -0.345 4.534 4.740 0.231 0.000 0.193 31 N C 2.285 177.943 175.510 0.245 0.000 1.030 31 N CA 3.545 56.738 53.050 0.239 0.000 0.856 31 N CB -0.298 38.311 38.487 0.204 0.000 1.023 31 N HN -0.131 8.374 8.380 0.209 0.000 0.424 32 S N 1.038 116.863 115.700 0.208 0.000 2.345 32 S HA -0.272 4.264 4.470 0.110 0.000 0.220 32 S C 2.002 176.700 174.600 0.163 0.000 1.031 32 S CA 3.887 62.175 58.200 0.147 0.000 0.996 32 S CB 0.028 63.285 63.200 0.095 0.000 0.882 32 S HN -0.745 7.690 8.310 0.207 0.000 0.445 33 Y N 3.696 124.067 120.300 0.119 0.000 2.145 33 Y HA -0.409 4.180 4.550 0.064 0.000 0.286 33 Y C 1.511 177.493 175.900 0.137 0.000 1.145 33 Y CA 3.632 61.802 58.100 0.117 0.000 1.148 33 Y CB -0.028 38.534 38.460 0.170 0.000 0.981 33 Y HN 0.194 8.691 8.280 0.361 0.000 0.507 34 Y N -0.432 120.039 120.300 0.284 0.000 2.128 34 Y HA -0.575 4.136 4.550 0.270 0.000 0.284 34 Y C 1.667 177.589 175.900 0.036 0.000 1.154 34 Y CA 4.355 62.575 58.100 0.199 0.000 1.149 34 Y CB 0.075 38.666 38.460 0.219 0.000 0.976 34 Y HN 0.972 9.471 8.280 0.593 0.137 0.505 35 R N -1.545 119.056 120.500 0.169 0.000 2.115 35 R HA -0.426 3.944 4.340 0.051 0.000 0.230 35 R C 2.414 178.661 176.300 -0.089 0.000 1.111 35 R CA 3.408 59.539 56.100 0.052 0.000 0.976 35 R CB -0.307 30.054 30.300 0.102 0.000 0.870 35 R HN -0.130 8.312 8.270 0.286 0.000 0.445 36 S N 0.633 116.248 115.700 -0.140 0.000 2.356 36 S HA -0.283 4.110 4.470 -0.128 0.000 0.223 36 S C 2.073 176.518 174.600 -0.259 0.000 1.032 36 S CA 3.726 61.804 58.200 -0.202 0.000 1.005 36 S CB -0.051 62.989 63.200 -0.267 0.000 0.867 36 S HN -0.085 8.049 8.310 -0.102 0.115 0.449 37 V N 1.986 121.671 119.914 -0.382 0.000 2.358 37 V HA -0.340 3.650 4.120 -0.216 0.000 0.246 37 V C 1.638 177.610 176.094 -0.204 0.000 1.047 37 V CA 3.477 65.610 62.300 -0.279 0.000 1.035 37 V CB -0.653 31.024 31.823 -0.244 0.000 0.658 37 V HN -0.056 7.842 8.190 -0.487 0.000 0.452 38 V N 0.459 120.201 119.914 -0.287 0.000 2.282 38 V HA -0.682 3.305 4.120 -0.222 0.000 0.249 38 V C 1.783 177.806 176.094 -0.118 0.000 1.057 38 V CA 5.087 67.252 62.300 -0.225 0.000 1.032 38 V CB -0.603 31.078 31.823 -0.236 0.000 0.645 38 V HN 0.096 8.057 8.190 -0.382 0.000 0.447 39 S N -1.512 114.127 115.700 -0.101 0.000 2.370 39 S HA -0.409 4.033 4.470 -0.048 0.000 0.226 39 S C 2.455 177.021 174.600 -0.055 0.000 1.033 39 S CA 3.556 61.718 58.200 -0.064 0.000 1.011 39 S CB -0.403 62.763 63.200 -0.057 0.000 0.852 39 S HN -0.079 8.159 8.310 -0.120 0.000 0.457 40 T N 5.866 120.381 114.554 -0.066 0.000 2.746 40 T HA -0.236 4.095 4.350 -0.032 0.000 0.267 40 T C 2.106 176.788 174.700 -0.030 0.000 1.039 40 T CA 4.488 66.564 62.100 -0.041 0.000 1.142 40 T CB -0.102 68.743 68.868 -0.037 0.000 0.866 40 T HN -0.732 7.367 8.240 -0.091 0.087 0.444 41 L N 1.203 122.401 121.223 -0.041 0.000 2.017 41 L HA -0.410 3.918 4.340 -0.019 0.000 0.208 41 L C 2.032 178.885 176.870 -0.028 0.000 1.073 41 L CA 3.383 58.203 54.840 -0.033 0.000 0.745 41 L CB -0.454 41.575 42.059 -0.049 0.000 0.894 41 L HN 0.279 8.401 8.230 -0.062 0.070 0.432 42 V N -2.568 117.326 119.914 -0.034 0.000 2.358 42 V HA -0.453 3.654 4.120 -0.021 0.000 0.246 42 V C 2.092 178.176 176.094 -0.018 0.000 1.047 42 V CA 3.594 65.880 62.300 -0.024 0.000 1.035 42 V CB -0.398 31.410 31.823 -0.025 0.000 0.658 42 V HN 0.128 8.290 8.190 -0.046 0.000 0.452 43 Q N -2.268 117.520 119.800 -0.020 0.000 2.172 43 Q HA -0.246 4.087 4.340 -0.012 0.000 0.200 43 Q C 1.914 177.908 176.000 -0.010 0.000 0.964 43 Q CA 1.839 57.633 55.803 -0.014 0.000 0.855 43 Q CB 0.133 28.861 28.738 -0.017 0.000 0.918 43 Q HN 0.049 8.193 8.270 -0.026 0.110 0.444 44 D N -0.264 120.130 120.400 -0.010 0.000 2.708 44 D HA -0.330 4.309 4.640 -0.001 0.000 0.217 44 D C 0.652 176.950 176.300 -0.002 0.000 1.094 44 D CA 2.852 56.850 54.000 -0.004 0.000 0.941 44 D CB 0.292 41.090 40.800 -0.003 0.000 1.220 44 D HN 0.186 8.327 8.370 -0.014 0.221 0.495 45 Q N -7.348 112.450 119.800 -0.003 0.000 1.778 45 Q HA -0.007 4.332 4.340 -0.002 0.000 0.170 45 Q C -0.636 175.362 176.000 -0.003 0.000 0.765 45 Q CA -0.538 55.264 55.803 -0.002 0.000 0.842 45 Q CB -0.073 28.666 28.738 0.001 0.000 1.226 45 Q HN 0.084 8.352 8.270 -0.004 0.000 0.387 46 L N -0.317 120.903 121.223 -0.005 0.000 4.204 46 L HA -0.435 3.901 4.340 -0.007 0.000 0.486 46 L C -0.112 176.757 176.870 -0.003 0.000 1.072 46 L CA 0.578 55.414 54.840 -0.005 0.000 0.798 46 L CB -0.673 41.383 42.059 -0.006 0.000 1.766 46 L HN 0.022 8.248 8.230 -0.006 0.000 0.877 47 T N -1.475 113.078 114.554 -0.001 0.000 2.833 47 T HA -0.330 4.026 4.350 0.000 -0.006 0.269 47 T C -0.306 174.394 174.700 -0.000 0.000 1.054 47 T CA 2.155 64.255 62.100 0.000 0.000 1.135 47 T CB 0.253 69.122 68.868 0.002 0.000 0.869 47 T HN -0.158 8.062 8.240 -0.001 0.019 0.466 48 K N -1.769 118.631 120.400 -0.001 0.000 2.565 48 K HA 0.155 4.474 4.320 -0.001 0.000 0.251 48 K C -0.571 176.026 176.600 -0.004 0.000 0.956 48 K CA -0.201 56.086 56.287 -0.001 0.000 0.809 48 K CB 1.541 34.041 32.500 0.001 0.000 1.267 48 K HN -0.582 7.646 8.250 -0.002 0.021 0.438 49 N N 6.413 125.110 118.700 -0.005 0.000 2.184 49 N HA -0.400 4.335 4.740 -0.009 0.000 0.190 49 N C 1.392 176.895 175.510 -0.010 0.000 1.011 49 N CA 3.559 56.604 53.050 -0.008 0.000 0.867 49 N CB -0.243 38.239 38.487 -0.008 0.000 0.993 49 N HN 0.616 8.993 8.380 -0.004 0.000 0.433 50 A N -0.617 122.198 122.820 -0.008 0.000 1.855 50 A HA -0.253 4.058 4.320 -0.016 0.000 0.215 50 A C 1.883 179.464 177.584 -0.006 0.000 1.191 50 A CA 3.184 55.216 52.037 -0.009 0.000 0.613 50 A CB -0.540 18.459 19.000 -0.002 0.000 0.829 50 A HN 0.091 8.215 8.150 -0.005 0.023 0.442 51 V N 0.120 120.034 119.914 -0.001 0.000 2.282 51 V HA -0.523 3.603 4.120 0.009 0.000 0.249 51 V C 2.074 178.166 176.094 -0.004 0.000 1.057 51 V CA 3.895 66.196 62.300 0.002 0.000 1.032 51 V CB -0.062 31.762 31.823 0.002 0.000 0.645 51 V HN -0.697 7.425 8.190 -0.000 0.068 0.447 52 V N -3.792 116.116 119.914 -0.010 0.000 2.488 52 V HA -0.390 3.719 4.120 -0.017 0.000 0.246 52 V C 1.528 177.609 176.094 -0.023 0.000 1.046 52 V CA 3.414 65.704 62.300 -0.017 0.000 1.053 52 V CB -0.143 31.670 31.823 -0.017 0.000 0.679 52 V HN -0.581 7.603 8.190 -0.009 0.001 0.458 53 L N 1.035 122.244 121.223 -0.025 0.000 2.056 53 L HA -0.285 4.036 4.340 -0.032 0.000 0.207 53 L C 1.568 178.397 176.870 -0.068 0.000 1.078 53 L CA 3.082 57.899 54.840 -0.038 0.000 0.749 53 L CB -0.442 41.596 42.059 -0.035 0.000 0.901 53 L HN 0.313 8.351 8.230 -0.020 0.180 0.433 54 K N -0.816 119.549 120.400 -0.059 0.000 2.063 54 K HA -0.303 4.022 4.320 -0.223 -0.139 0.208 54 K C 2.539 179.106 176.600 -0.055 0.000 1.048 54 K CA 3.584 59.816 56.287 -0.093 0.000 0.928 54 K CB -0.421 32.097 32.500 0.030 0.000 0.713 54 K HN 0.678 8.779 8.250 -0.032 0.130 0.442 55 R N -2.777 117.734 120.500 0.019 0.000 2.115 55 R HA -0.267 4.138 4.340 0.108 0.000 0.230 55 R C 2.181 178.490 176.300 0.016 0.000 1.111 55 R CA 2.451 58.573 56.100 0.037 0.000 0.976 55 R CB -0.605 29.689 30.300 -0.010 0.000 0.870 55 R HN -0.816 7.456 8.270 0.004 0.000 0.445 56 I N 0.675 121.234 120.570 -0.019 0.000 2.202 56 I HA -0.443 3.729 4.170 0.004 0.000 0.242 56 I C 1.855 177.994 176.117 0.037 0.000 1.091 56 I CA 2.852 64.158 61.300 0.010 0.000 1.368 56 I CB -0.913 37.090 38.000 0.006 0.000 1.058 56 I HN -0.302 7.776 8.210 -0.032 0.113 0.410 57 Q N -1.573 118.180 119.800 -0.078 0.000 2.096 57 Q HA -0.444 3.866 4.340 -0.049 0.000 0.204 57 Q C 2.431 178.370 176.000 -0.101 0.000 0.982 57 Q CA 3.181 58.903 55.803 -0.134 0.000 0.850 57 Q CB 0.038 28.605 28.738 -0.285 0.000 0.901 57 Q HN 0.376 8.469 8.270 -0.117 0.107 0.422 58 H N -2.140 116.953 119.070 0.038 0.000 2.326 58 H HA -0.115 4.460 4.556 0.032 0.000 0.301 58 H C 2.376 177.750 175.328 0.078 0.000 1.081 58 H CA 2.083 58.149 56.048 0.030 0.000 1.334 58 H CB 0.476 30.223 29.762 -0.025 0.000 1.385 58 H HN -0.284 7.833 8.280 -0.272 0.000 0.504 59 L N 0.838 122.191 121.223 0.218 0.000 2.189 59 L HA -0.290 4.195 4.340 0.243 0.000 0.214 59 L C 1.834 178.933 176.870 0.382 0.000 1.097 59 L CA 2.585 57.587 54.840 0.269 0.000 0.764 59 L CB -0.456 41.727 42.059 0.206 0.000 0.900 59 L HN 0.394 8.609 8.230 0.171 0.117 0.436 60 D N -1.104 119.492 120.400 0.327 0.000 2.221 60 D HA -0.392 4.447 4.640 0.332 0.000 0.204 60 D C 1.585 178.078 176.300 0.322 0.000 0.982 60 D CA 3.404 57.586 54.000 0.305 0.000 0.857 60 D CB -0.139 40.756 40.800 0.158 0.000 0.934 60 D HN -0.395 7.988 8.370 0.248 0.136 0.475 61 E N -1.794 118.547 120.200 0.234 0.000 2.118 61 E HA -0.360 4.077 4.350 0.146 0.000 0.195 61 E C 2.031 178.721 176.600 0.151 0.000 0.992 61 E CA 2.772 59.273 56.400 0.168 0.000 0.804 61 E CB -0.440 29.339 29.700 0.132 0.000 0.741 61 E HN 0.338 8.677 8.360 0.225 0.156 0.458 62 A N -0.503 122.442 122.820 0.208 0.000 1.872 62 A HA -0.243 4.136 4.320 0.097 0.000 0.214 62 A C 1.725 179.401 177.584 0.153 0.000 1.187 62 A CA 2.659 54.801 52.037 0.175 0.000 0.614 62 A CB -0.949 18.204 19.000 0.255 0.000 0.826 62 A HN -0.111 8.065 8.150 0.260 0.129 0.442 63 Y N -0.530 119.852 120.300 0.136 0.000 2.165 63 Y HA -0.520 4.074 4.550 0.073 0.000 0.286 63 Y C 1.520 177.421 175.900 0.002 0.000 1.155 63 Y CA 3.364 61.496 58.100 0.053 0.000 1.164 63 Y CB -0.320 38.099 38.460 -0.070 0.000 0.978 63 Y HN -0.626 7.933 8.280 0.465 0.000 0.513 64 N N -1.607 116.878 118.700 -0.358 0.000 2.188 64 N HA -0.349 3.840 4.740 -0.919 0.000 0.184 64 N C 2.058 177.403 175.510 -0.275 0.000 1.018 64 N CA 2.677 55.456 53.050 -0.453 0.000 0.858 64 N CB -0.441 38.017 38.487 -0.048 0.000 0.989 64 N HN -0.010 8.455 8.380 0.156 0.008 0.426 65 K N -0.273 120.043 120.400 -0.139 0.000 2.057 65 K HA -0.309 3.959 4.320 -0.087 0.000 0.207 65 K C 2.629 179.148 176.600 -0.135 0.000 1.049 65 K CA 3.023 59.250 56.287 -0.101 0.000 0.931 65 K CB -0.262 32.208 32.500 -0.049 0.000 0.714 65 K HN -0.459 7.656 8.250 -0.072 0.092 0.440 66 V N -0.456 119.361 119.914 -0.162 0.000 2.307 66 V HA -0.463 3.586 4.120 -0.119 0.000 0.245 66 V C 1.711 177.693 176.094 -0.187 0.000 1.045 66 V CA 4.154 66.363 62.300 -0.151 0.000 1.024 66 V CB -0.426 31.327 31.823 -0.117 0.000 0.651 66 V HN -0.211 7.881 8.190 -0.162 0.000 0.449 67 K N -0.843 119.378 120.400 -0.298 0.000 2.057 67 K HA -0.363 3.825 4.320 -0.221 0.000 0.207 67 K C 2.355 178.841 176.600 -0.189 0.000 1.049 67 K CA 3.233 59.353 56.287 -0.279 0.000 0.931 67 K CB -0.360 31.870 32.500 -0.449 0.000 0.714 67 K HN -0.473 7.526 8.250 -0.417 0.000 0.440 68 R N -2.114 118.276 120.500 -0.183 0.000 2.193 68 R HA -0.254 4.027 4.340 -0.099 0.000 0.229 68 R C 0.717 176.961 176.300 -0.092 0.000 1.110 68 R CA 2.490 58.521 56.100 -0.115 0.000 0.988 68 R CB -0.086 30.156 30.300 -0.096 0.000 0.871 68 R HN 0.293 8.309 8.270 -0.231 0.115 0.458 69 G N -4.175 104.561 108.800 -0.105 0.000 2.762 69 G HA2 0.075 3.987 3.960 -0.080 0.000 0.209 69 G HA3 0.075 3.978 3.960 -0.094 0.000 0.209 69 G C 0.477 175.323 174.900 -0.090 0.000 1.134 69 G CA 0.178 45.223 45.100 -0.092 0.000 0.781 69 G HN -0.867 7.175 8.290 -0.128 0.171 0.528 70 E N -0.142 119.998 120.200 -0.100 0.000 2.476 70 E HA 0.251 4.555 4.350 -0.076 0.000 0.199 70 E C -0.134 176.415 176.600 -0.085 0.000 1.021 70 E CA -0.722 55.624 56.400 -0.090 0.000 0.907 70 E CB 0.816 30.455 29.700 -0.102 0.000 0.974 70 E HN 0.092 8.168 8.360 -0.118 0.214 0.489 71 S N 1.175 116.823 115.700 -0.087 0.000 2.537 71 S HA -0.240 4.187 4.470 -0.073 0.000 0.280 71 S C 0.552 175.114 174.600 -0.064 0.000 1.335 71 S CA 0.701 58.857 58.200 -0.072 0.000 1.025 71 S CB 0.688 63.851 63.200 -0.063 0.000 0.836 71 S HN -0.327 7.873 8.310 -0.094 0.053 0.523 72 K N 0.462 120.831 120.400 -0.052 0.000 2.009 72 K HA -0.233 4.061 4.320 -0.043 0.000 0.210 72 K C 0.432 176.994 176.600 -0.064 0.000 1.049 72 K CA 1.896 58.155 56.287 -0.046 0.000 0.929 72 K CB -0.160 32.322 32.500 -0.031 0.000 0.714 72 K HN 0.149 8.372 8.250 -0.046 0.000 0.440 73 L N 0.475 121.657 121.223 -0.069 0.000 2.367 73 L HA -0.064 4.188 4.340 -0.146 0.000 0.275 73 L C -1.324 175.424 176.870 -0.202 0.000 1.129 73 L CA -0.093 54.672 54.840 -0.126 0.000 0.839 73 L CB 0.312 42.340 42.059 -0.052 0.000 1.133 73 L HN -0.479 7.722 8.230 -0.048 0.000 0.453 74 E N 0.351 120.318 120.200 -0.388 0.000 2.383 74 E HA 0.185 4.396 4.350 -0.231 0.000 0.275 74 E C -1.321 174.854 176.600 -0.708 0.000 0.918 74 E CA -0.679 55.503 56.400 -0.363 0.000 0.764 74 E CB 3.632 33.227 29.700 -0.174 0.000 1.252 74 E HN 0.044 8.131 8.360 -0.454 0.000 0.449 75 H N 0.966 120.038 119.070 0.005 0.000 2.966 75 H HA 0.446 5.005 4.556 0.005 0.000 0.347 75 H C -0.826 174.541 175.328 0.064 0.000 1.048 75 H CA 0.088 56.146 56.048 0.016 0.000 1.295 75 H CB 0.925 30.699 29.762 0.021 0.000 1.744 75 H HN 0.415 8.664 8.280 -0.051 0.000 0.513 76 H N 2.259 121.327 119.070 -0.003 0.000 5.169 76 H HA -0.015 4.560 4.556 0.030 0.000 0.213 76 H C -1.195 174.158 175.328 0.042 0.000 1.295 76 H CA 0.417 56.451 56.048 -0.023 0.000 0.243 76 H CB 0.926 30.623 29.762 -0.108 0.000 1.602 76 H HN 0.224 8.558 8.280 0.089 0.000 0.363 77 H N -0.604 118.238 119.070 -0.380 0.000 3.664 77 H HA 0.139 4.653 4.556 -0.070 0.000 0.265 77 H C -1.526 173.880 175.328 0.130 0.000 1.147 77 H CA 0.130 56.062 56.048 -0.193 0.000 1.142 77 H CB 0.763 30.314 29.762 -0.351 0.000 1.870 77 H HN 0.124 8.459 8.280 0.091 0.000 0.820 78 H N -1.875 117.355 119.070 0.266 0.000 1.483 78 H HA -0.411 4.292 4.556 0.244 0.000 0.099 78 H C -1.284 174.245 175.328 0.335 0.000 1.757 78 H CA 1.592 57.775 56.048 0.226 0.000 1.888 78 H CB -0.273 29.532 29.762 0.072 0.000 2.239 78 H HN -0.075 8.163 8.280 -0.070 0.000 0.956 79 H N -1.062 118.219 119.070 0.351 0.000 3.086 79 H HA 0.236 4.905 4.556 0.188 0.000 0.353 79 H C -2.000 173.492 175.328 0.274 0.000 1.134 79 H CA 0.216 56.409 56.048 0.242 0.000 1.248 79 H CB 1.585 31.444 29.762 0.162 0.000 1.878 79 H HN 0.231 8.797 8.280 0.477 0.000 0.527 80 H N 0.000 118.700 119.070 -0.617 0.000 2.539 80 H HA 0.000 4.356 4.556 -0.333 0.000 0.296 80 H CA 0.000 55.813 56.048 -0.391 0.000 1.023 80 H CB 0.000 29.661 29.762 -0.169 0.000 1.292 80 H HN 0.000 7.614 8.280 -1.109 0.000 0.496