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 1qkf_1_A DATA FIRST_RESID 8 DATA SEQUENCE GVFVDDHLLE KVLELNAKGE KRLIKTWSRR STIVPEMVGH TIAVYNGKQH DATA SEQUENCE VPVYITENMV GHKLGEFAPT RTY 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.000 8 G HA3 0.000 3.979 3.960 0.032 0.000 0.000 8 G C 0.000 174.937 174.900 0.061 0.000 0.000 8 G CA 0.000 45.124 45.100 0.040 0.000 0.000 9 V N 2.048 122.006 119.914 0.072 0.000 2.709 9 V HA 0.272 4.460 4.120 0.113 0.000 0.308 9 V C -2.118 174.073 176.094 0.161 0.000 1.062 9 V CA -0.609 61.747 62.300 0.094 0.000 0.901 9 V CB 1.743 33.583 31.823 0.029 0.000 1.003 9 V HN -0.230 7.997 8.190 0.062 0.000 0.425 10 F N 7.781 127.736 119.950 0.008 0.000 2.576 10 F HA 0.386 4.917 4.527 0.007 0.000 0.313 10 F C -2.546 173.260 175.800 0.011 0.000 1.078 10 F CA -0.905 57.101 58.000 0.010 0.000 0.921 10 F CB 3.575 42.585 39.000 0.016 0.000 1.232 10 F HN -0.299 8.166 8.300 0.275 0.000 0.459 11 V N 4.666 124.011 119.914 -0.948 0.000 2.370 11 V HA 0.098 3.860 4.120 -0.751 -0.093 0.283 11 V C -1.583 173.744 176.094 -1.279 0.000 1.023 11 V CA -1.986 59.772 62.300 -0.903 0.000 0.857 11 V CB 2.250 33.847 31.823 -0.377 0.000 0.985 11 V HN 0.097 7.970 8.190 -0.528 0.000 0.443 12 D N 8.669 128.409 120.400 -1.100 0.000 2.455 12 D HA -0.275 4.326 4.640 -0.065 0.000 0.265 12 D C 0.078 176.291 176.300 -0.145 0.000 1.284 12 D CA 1.398 55.157 54.000 -0.403 0.000 0.944 12 D CB 0.718 41.431 40.800 -0.145 0.000 1.121 12 D HN 0.387 8.237 8.370 -0.866 0.000 0.525 13 D N 6.503 126.926 120.400 0.038 0.000 2.264 13 D HA -0.301 4.320 4.640 -0.032 0.000 0.208 13 D C 1.350 177.688 176.300 0.063 0.000 0.966 13 D CA 3.107 57.134 54.000 0.045 0.000 0.864 13 D CB 0.460 41.334 40.800 0.124 0.000 0.933 13 D HN 0.272 8.774 8.370 0.220 0.000 0.499 14 H N -1.037 118.057 119.070 0.040 0.000 2.457 14 H HA -0.184 4.566 4.556 0.057 -0.160 0.294 14 H C 1.519 176.831 175.328 -0.026 0.000 1.064 14 H CA 2.811 58.888 56.048 0.048 0.000 1.330 14 H CB 0.499 30.341 29.762 0.134 0.000 1.395 14 H HN -0.194 8.242 8.280 0.317 0.033 0.541 15 L N -1.919 119.295 121.223 -0.014 0.000 2.162 15 L HA -0.009 4.252 4.340 -0.132 0.000 0.205 15 L C 1.139 177.927 176.870 -0.137 0.000 1.086 15 L CA 2.537 57.301 54.840 -0.126 0.000 0.778 15 L CB -0.218 41.726 42.059 -0.191 0.000 0.928 15 L HN -0.562 7.589 8.230 0.001 0.080 0.446 16 L N -0.039 121.111 121.223 -0.122 0.000 2.046 16 L HA -0.365 3.884 4.340 -0.151 0.000 0.208 16 L C 2.162 178.960 176.870 -0.121 0.000 1.077 16 L CA 4.416 59.181 54.840 -0.126 0.000 0.747 16 L CB -0.472 41.528 42.059 -0.098 0.000 0.896 16 L HN -0.501 7.585 8.230 -0.102 0.082 0.432 17 E N -2.389 117.742 120.200 -0.115 0.000 2.267 17 E HA -0.340 3.950 4.350 -0.100 0.000 0.197 17 E C 0.898 177.428 176.600 -0.117 0.000 0.998 17 E CA 2.852 59.179 56.400 -0.122 0.000 0.830 17 E CB -0.422 29.171 29.700 -0.178 0.000 0.751 17 E HN 0.003 8.299 8.360 -0.107 0.000 0.491 18 K N -3.226 117.101 120.400 -0.121 0.000 2.335 18 K HA 0.086 4.357 4.320 -0.082 0.000 0.195 18 K C 1.437 177.948 176.600 -0.148 0.000 1.058 18 K CA 1.511 57.736 56.287 -0.104 0.000 0.988 18 K CB 1.272 33.727 32.500 -0.075 0.000 0.880 18 K HN -0.641 7.366 8.250 -0.128 0.166 0.513 19 V N 1.783 121.570 119.914 -0.212 0.000 2.453 19 V HA -0.218 3.612 4.120 -0.485 0.000 0.247 19 V C 0.850 176.769 176.094 -0.291 0.000 1.048 19 V CA 2.879 64.954 62.300 -0.375 0.000 1.049 19 V CB 0.059 31.639 31.823 -0.406 0.000 0.672 19 V HN -0.169 7.810 8.190 -0.188 0.098 0.457 20 L N -3.829 117.289 121.223 -0.175 0.000 2.191 20 L HA -0.151 4.390 4.340 -0.099 -0.261 0.212 20 L C 1.905 178.729 176.870 -0.076 0.000 1.103 20 L CA 3.262 58.038 54.840 -0.107 0.000 0.769 20 L CB -1.042 40.969 42.059 -0.079 0.000 0.908 20 L HN -0.107 8.028 8.230 -0.160 0.000 0.438 21 E N -0.649 119.503 120.200 -0.080 0.000 2.107 21 E HA -0.269 4.062 4.350 -0.032 0.000 0.191 21 E C 2.079 178.665 176.600 -0.024 0.000 0.982 21 E CA 3.470 59.844 56.400 -0.045 0.000 0.809 21 E CB -0.509 29.164 29.700 -0.045 0.000 0.756 21 E HN -0.150 8.026 8.360 -0.102 0.123 0.459 22 L N -1.768 119.428 121.223 -0.045 0.000 2.240 22 L HA -0.249 4.131 4.340 0.065 0.000 0.211 22 L C 2.169 179.114 176.870 0.126 0.000 1.106 22 L CA 2.655 57.526 54.840 0.052 0.000 0.793 22 L CB -0.527 41.557 42.059 0.041 0.000 0.927 22 L HN -0.642 7.408 8.230 -0.113 0.112 0.446 23 N N -1.029 117.700 118.700 0.050 0.000 2.446 23 N HA -0.096 4.742 4.740 0.162 0.000 0.179 23 N C 0.825 176.363 175.510 0.046 0.000 1.054 23 N CA 2.450 55.553 53.050 0.088 0.000 0.905 23 N CB 0.191 38.703 38.487 0.041 0.000 0.973 23 N HN 0.159 8.377 8.380 -0.046 0.134 0.448 24 A N -0.598 122.235 122.820 0.022 0.000 1.943 24 A HA 0.048 4.376 4.320 0.014 0.000 0.213 24 A C 1.000 178.596 177.584 0.020 0.000 1.181 24 A CA 2.130 54.176 52.037 0.014 0.000 0.653 24 A CB 0.412 19.412 19.000 0.000 0.000 0.833 24 A HN -0.284 7.720 8.150 0.010 0.152 0.451 25 K N -3.485 116.931 120.400 0.026 0.000 2.262 25 K HA 0.039 4.371 4.320 0.020 0.000 0.200 25 K C 0.543 177.164 176.600 0.035 0.000 1.049 25 K CA 0.281 56.584 56.287 0.026 0.000 0.979 25 K CB 0.644 33.160 32.500 0.025 0.000 0.773 25 K HN -0.301 7.965 8.250 0.027 0.000 0.474 26 G N -1.511 107.320 108.800 0.052 0.000 2.144 26 G HA2 -0.394 3.588 3.960 0.038 0.000 0.218 26 G HA3 -0.394 3.610 3.960 0.062 -0.007 0.218 26 G C -0.815 174.119 174.900 0.056 0.000 0.988 26 G CA -0.251 44.881 45.100 0.053 0.000 0.659 26 G HN -0.301 7.927 8.290 0.062 0.099 0.522 27 E N 0.604 120.849 120.200 0.074 0.000 2.290 27 E HA -0.114 4.266 4.350 0.051 0.000 0.277 27 E C -0.346 176.309 176.600 0.092 0.000 1.035 27 E CA -0.379 56.063 56.400 0.071 0.000 0.873 27 E CB 0.718 30.458 29.700 0.067 0.000 1.029 27 E HN -0.500 7.868 8.360 0.078 0.039 0.419 28 K N 5.282 125.706 120.400 0.040 0.000 2.403 28 K HA 0.192 4.500 4.320 -0.179 -0.095 0.235 28 K C -0.678 175.949 176.600 0.046 0.000 1.142 28 K CA -0.504 55.766 56.287 -0.028 0.000 1.114 28 K CB -0.326 32.173 32.500 -0.001 0.000 1.777 28 K HN 0.353 8.627 8.250 0.040 0.000 0.424 29 R N 1.322 121.879 120.500 0.095 0.000 2.948 29 R HA 0.099 4.483 4.340 0.072 0.000 0.216 29 R C -1.832 174.500 176.300 0.054 0.000 1.557 29 R CA -1.274 54.871 56.100 0.076 0.000 0.970 29 R CB 2.486 32.829 30.300 0.071 0.000 2.255 29 R HN -0.408 7.968 8.270 0.178 0.000 0.527 30 L N -4.878 116.368 121.223 0.038 0.000 2.333 30 L HA 0.381 4.789 4.340 -0.025 -0.082 0.269 30 L C -1.702 175.158 176.870 -0.015 0.000 1.010 30 L CA -0.638 54.204 54.840 0.003 0.000 0.818 30 L CB 3.122 45.193 42.059 0.019 0.000 1.306 30 L HN -0.123 8.135 8.230 0.046 0.000 0.430 31 I N 1.764 122.294 120.570 -0.067 0.000 2.439 31 I HA 0.162 4.299 4.170 -0.056 0.000 0.285 31 I C -0.851 175.155 176.117 -0.184 0.000 1.021 31 I CA -0.794 60.443 61.300 -0.104 0.000 1.091 31 I CB 2.853 40.763 38.000 -0.149 0.000 1.242 31 I HN -0.067 8.092 8.210 -0.084 0.000 0.439 32 K N 8.079 128.360 120.400 -0.199 0.000 2.168 32 K HA 0.065 4.174 4.320 -0.352 0.000 0.258 32 K C -0.777 175.078 176.600 -1.243 0.000 1.010 32 K CA 0.539 56.538 56.287 -0.479 0.000 0.929 32 K CB 0.917 33.388 32.500 -0.048 0.000 0.998 32 K HN 0.514 8.729 8.250 -0.059 0.000 0.479 33 T N -0.250 113.343 114.554 -1.603 0.000 2.916 33 T HA 0.272 3.668 4.350 -1.590 0.000 0.305 33 T C -1.897 171.841 174.700 -1.604 0.000 1.119 33 T CA -0.421 60.773 62.100 -1.510 0.000 1.008 33 T CB 3.043 71.568 68.868 -0.572 0.000 1.129 33 T HN -0.314 7.184 8.240 -1.236 0.000 0.480 34 W N 2.011 123.114 121.300 -0.330 0.000 1.023 34 W HA 0.263 4.020 4.660 -1.504 0.000 0.305 34 W C -1.512 174.553 176.519 -0.756 0.000 0.850 34 W CA -1.204 55.594 57.345 -0.912 0.000 1.790 34 W CB -0.228 28.757 29.460 -0.792 0.000 1.654 34 W HN 0.283 8.271 8.180 -0.319 0.000 0.495 35 S N 1.964 117.620 115.700 -0.073 0.000 2.566 35 S HA 0.177 4.623 4.470 -0.039 0.000 0.166 35 S C -0.125 174.638 174.600 0.273 0.000 0.811 35 S CA 1.396 59.652 58.200 0.093 0.000 0.940 35 S CB 1.680 65.089 63.200 0.350 0.000 0.768 35 S HN -0.624 7.743 8.310 0.094 0.000 0.534 36 R N -1.794 118.942 120.500 0.394 0.000 4.886 36 R HA 0.089 4.681 4.340 0.419 0.000 0.061 36 R C -1.206 175.262 176.300 0.279 0.000 0.723 36 R CA 1.387 57.678 56.100 0.317 0.000 1.620 36 R CB 1.077 31.436 30.300 0.098 0.000 1.411 36 R HN -0.400 8.175 8.270 0.509 0.000 0.410 37 R N -1.752 118.958 120.500 0.351 0.000 2.568 37 R HA 0.060 4.514 4.340 0.191 0.000 0.288 37 R C -0.792 175.714 176.300 0.343 0.000 1.077 37 R CA -0.716 55.582 56.100 0.329 0.000 1.102 37 R CB -0.375 30.119 30.300 0.324 0.000 1.278 37 R HN 0.040 8.514 8.270 0.339 0.000 0.560 38 S N 0.832 116.731 115.700 0.331 0.000 2.931 38 S HA -0.305 4.029 4.470 -0.227 0.000 0.342 38 S C -0.462 174.096 174.600 -0.071 0.000 1.220 38 S CA 2.516 60.734 58.200 0.030 0.000 1.045 38 S CB 0.130 63.386 63.200 0.094 0.000 0.758 38 S HN -0.129 8.332 8.310 0.422 0.102 0.508 39 T N 5.088 119.527 114.554 -0.192 0.000 2.916 39 T HA 0.217 4.547 4.350 -0.034 0.000 0.292 39 T C -0.560 174.077 174.700 -0.106 0.000 1.064 39 T CA -1.185 60.857 62.100 -0.098 0.000 1.011 39 T CB 3.036 71.853 68.868 -0.085 0.000 1.152 39 T HN -0.560 7.454 8.240 -0.377 0.000 0.510 40 I N 1.933 122.500 120.570 -0.006 0.000 3.021 40 I HA 0.114 4.254 4.170 -0.051 0.000 0.303 40 I C -0.897 175.228 176.117 0.014 0.000 1.044 40 I CA 0.315 61.627 61.300 0.020 0.000 1.266 40 I CB 1.028 39.150 38.000 0.204 0.000 1.447 40 I HN 0.082 8.334 8.210 0.070 0.000 0.593 41 V N -2.469 117.451 119.914 0.010 0.000 3.165 41 V HA 0.401 4.523 4.120 0.003 0.000 0.309 41 V C -1.209 174.901 176.094 0.026 0.000 1.267 41 V CA -3.677 58.622 62.300 -0.002 0.000 1.067 41 V CB -0.026 31.767 31.823 -0.049 0.000 1.082 41 V HN -0.259 7.939 8.190 0.014 0.000 0.451 42 P HA -0.075 4.371 4.420 0.044 0.000 0.219 42 P C 1.149 178.471 177.300 0.036 0.000 1.150 42 P CA 2.200 65.318 63.100 0.030 0.000 0.814 42 P CB 0.341 32.051 31.700 0.017 0.000 0.787 43 E N -3.399 116.806 120.200 0.008 0.000 2.472 43 E HA -0.148 4.219 4.350 0.027 0.000 0.200 43 E C 0.660 177.280 176.600 0.033 0.000 1.046 43 E CA 2.071 58.470 56.400 -0.002 0.000 0.871 43 E CB -0.771 28.887 29.700 -0.069 0.000 0.806 43 E HN 0.409 8.744 8.360 -0.011 0.018 0.533 44 M N -3.122 116.511 119.600 0.056 0.000 2.495 44 M HA 0.149 4.706 4.480 0.128 0.000 0.237 44 M C 1.283 177.681 176.300 0.162 0.000 1.131 44 M CA -2.293 53.074 55.300 0.112 0.000 1.032 44 M CB -0.779 31.841 32.600 0.034 0.000 1.513 44 M HN -0.497 7.622 8.290 0.037 0.193 0.488 45 V N 0.929 120.932 119.914 0.148 0.000 3.284 45 V HA -0.218 4.106 4.120 0.140 -0.120 0.273 45 V C -0.353 175.798 176.094 0.095 0.000 1.178 45 V CA 1.260 63.633 62.300 0.122 0.000 1.177 45 V CB -0.430 31.449 31.823 0.094 0.000 0.793 45 V HN -0.669 7.434 8.190 0.132 0.166 0.536 46 G N -3.353 105.401 108.800 -0.077 0.000 5.021 46 G HA2 0.203 3.947 3.960 -0.360 0.000 0.254 46 G HA3 0.203 4.250 3.960 0.144 0.000 0.254 46 G C -2.164 171.992 174.900 -1.240 0.000 0.932 46 G CA -0.010 44.867 45.100 -0.373 0.000 0.743 46 G HN -0.302 7.942 8.290 0.094 0.103 0.441 47 H N -1.700 116.879 119.070 -0.819 0.000 2.961 47 H HA 0.726 4.975 4.556 -0.683 -0.103 0.371 47 H C -1.441 173.415 175.328 -0.786 0.000 1.190 47 H CA -1.666 53.942 56.048 -0.733 0.000 1.138 47 H CB 4.116 33.683 29.762 -0.324 0.000 1.816 47 H HN -0.277 7.647 8.280 -0.594 0.000 0.551 48 T N 3.171 117.500 114.554 -0.374 0.000 3.316 48 T HA 0.185 4.613 4.350 -0.155 -0.171 0.341 48 T C -0.111 174.523 174.700 -0.109 0.000 1.397 48 T CA -0.642 61.361 62.100 -0.161 0.000 1.085 48 T CB -1.346 67.529 68.868 0.011 0.000 1.160 48 T HN 0.266 8.358 8.240 -0.247 0.000 0.694 49 I N 5.892 126.377 120.570 -0.142 0.000 2.352 49 I HA -0.063 4.189 4.170 -0.141 -0.167 0.290 49 I C -0.591 175.428 176.117 -0.164 0.000 1.036 49 I CA -0.323 60.884 61.300 -0.155 0.000 1.336 49 I CB 0.904 38.800 38.000 -0.174 0.000 1.407 49 I HN -0.239 7.874 8.210 -0.162 0.000 0.497 50 A N 10.236 132.967 122.820 -0.147 0.000 2.906 50 A HA 0.177 4.654 4.320 -0.080 -0.205 0.289 50 A C -0.736 176.759 177.584 -0.150 0.000 1.675 50 A CA -1.152 50.824 52.037 -0.102 0.000 1.372 50 A CB -1.398 17.594 19.000 -0.013 0.000 1.091 50 A HN 0.527 8.483 8.150 -0.150 0.104 0.579 51 V N 0.737 120.559 119.914 -0.153 0.000 2.617 51 V HA -0.137 3.886 4.120 -0.161 0.000 0.304 51 V C -0.997 175.087 176.094 -0.016 0.000 1.040 51 V CA -1.060 61.164 62.300 -0.127 0.000 1.149 51 V CB 0.045 31.777 31.823 -0.150 0.000 0.914 51 V HN -0.331 7.724 8.190 -0.175 0.030 0.487 52 Y N 8.377 128.599 120.300 -0.129 0.000 2.584 52 Y HA -0.042 4.745 4.550 0.073 -0.193 0.351 52 Y C -0.109 175.812 175.900 0.036 0.000 1.030 52 Y CA -0.149 57.946 58.100 -0.009 0.000 1.332 52 Y CB -0.600 37.848 38.460 -0.020 0.000 1.148 52 Y HN -0.239 8.078 8.280 0.062 0.000 0.528 53 N N 6.820 125.347 118.700 -0.287 0.000 2.571 53 N HA -0.215 4.450 4.740 -0.124 0.000 0.189 53 N C 0.115 175.410 175.510 -0.359 0.000 1.154 53 N CA 0.807 53.714 53.050 -0.238 0.000 0.907 53 N CB 0.514 38.893 38.487 -0.180 0.000 0.977 53 N HN 0.360 8.598 8.380 -0.237 0.000 0.449 54 G N -3.096 105.201 108.800 -0.839 0.000 2.316 54 G HA2 -0.171 3.636 3.960 -0.256 0.000 0.203 54 G HA3 -0.171 3.593 3.960 -0.328 0.000 0.203 54 G C -1.382 173.106 174.900 -0.687 0.000 0.999 54 G CA 0.510 45.253 45.100 -0.594 0.000 0.649 54 G HN 0.187 7.460 8.290 -1.542 0.092 0.489 55 K N -2.540 117.436 120.400 -0.707 0.000 2.658 55 K HA 0.134 4.447 4.320 -0.012 0.000 0.202 55 K C -1.638 174.886 176.600 -0.126 0.000 1.563 55 K CA 0.033 56.178 56.287 -0.237 0.000 1.129 55 K CB 1.613 34.043 32.500 -0.116 0.000 1.507 55 K HN -0.171 7.579 8.250 -0.707 0.076 0.581 56 Q N 0.120 119.785 119.800 -0.225 0.000 2.433 56 Q HA 0.198 4.424 4.340 -0.189 0.000 0.279 56 Q C -1.895 174.169 176.000 0.107 0.000 1.105 56 Q CA -0.656 55.085 55.803 -0.103 0.000 0.815 56 Q CB 3.132 31.797 28.738 -0.122 0.000 1.403 56 Q HN -0.589 7.467 8.270 -0.356 0.000 0.435 57 H N 2.521 121.648 119.070 0.096 0.000 2.641 57 H HA 0.225 4.960 4.556 0.032 -0.160 0.295 57 H C -0.662 174.654 175.328 -0.021 0.000 1.070 57 H CA -1.924 54.153 56.048 0.048 0.000 1.257 57 H CB 0.254 30.066 29.762 0.082 0.000 1.393 57 H HN 0.270 8.316 8.280 -0.390 0.000 0.464 58 V N 6.785 126.718 119.914 0.031 0.000 2.320 58 V HA 0.190 4.301 4.120 -0.016 0.000 0.265 58 V C -1.563 174.492 176.094 -0.065 0.000 1.048 58 V CA -3.744 58.537 62.300 -0.032 0.000 0.865 58 V CB 0.320 32.099 31.823 -0.074 0.000 1.043 58 V HN 0.267 8.466 8.190 0.014 0.000 0.474 59 P HA -0.079 4.420 4.420 -0.071 -0.122 0.264 59 P C -1.773 175.494 177.300 -0.055 0.000 1.537 59 P CA -0.618 62.457 63.100 -0.042 0.000 1.189 59 P CB -1.280 30.425 31.700 0.007 0.000 1.687 60 V N 5.944 125.775 119.914 -0.138 0.000 2.364 60 V HA 0.014 4.096 4.120 -0.063 0.000 0.272 60 V C -1.030 175.031 176.094 -0.055 0.000 1.036 60 V CA -0.962 61.240 62.300 -0.163 0.000 0.880 60 V CB 0.774 32.284 31.823 -0.523 0.000 0.991 60 V HN 0.121 8.099 8.190 -0.184 0.101 0.460 61 Y N 9.767 130.065 120.300 -0.005 0.000 2.674 61 Y HA -0.083 4.719 4.550 0.043 -0.226 0.354 61 Y C -0.273 175.722 175.900 0.159 0.000 1.089 61 Y CA 0.016 58.148 58.100 0.054 0.000 1.444 61 Y CB -0.764 37.721 38.460 0.042 0.000 1.187 61 Y HN 0.204 8.622 8.280 0.230 0.000 0.523 62 I N 7.711 128.432 120.570 0.251 0.000 2.519 62 I HA 0.015 4.702 4.170 0.861 0.000 0.287 62 I C -0.225 176.112 176.117 0.366 0.000 1.047 62 I CA 0.148 61.742 61.300 0.488 0.000 1.381 62 I CB 0.948 39.168 38.000 0.367 0.000 1.417 62 I HN 0.208 8.393 8.210 -0.041 0.000 0.540 63 T N 1.954 116.675 114.554 0.280 0.000 2.849 63 T HA 0.166 4.840 4.350 0.227 -0.188 0.272 63 T C 0.883 175.638 174.700 0.092 0.000 1.046 63 T CA -1.946 60.258 62.100 0.174 0.000 0.983 63 T CB 1.750 70.676 68.868 0.096 0.000 1.721 63 T HN -0.077 8.308 8.240 0.241 0.000 0.594 64 E N 0.248 120.478 120.200 0.049 0.000 2.403 64 E HA 0.012 4.387 4.350 0.041 0.000 0.188 64 E C -0.587 176.008 176.600 -0.009 0.000 1.056 64 E CA 0.619 57.035 56.400 0.027 0.000 0.892 64 E CB -0.991 28.723 29.700 0.023 0.000 1.049 64 E HN 0.335 8.721 8.360 0.043 0.000 0.465 65 N N -1.817 116.854 118.700 -0.048 0.000 2.104 65 N HA 0.077 4.778 4.740 -0.066 0.000 0.227 65 N C 0.342 175.722 175.510 -0.216 0.000 1.321 65 N CA 0.912 53.904 53.050 -0.098 0.000 0.877 65 N CB 1.806 40.238 38.487 -0.090 0.000 1.117 65 N HN -0.591 7.667 8.380 -0.046 0.095 0.486 66 M N -2.224 117.166 119.600 -0.352 0.000 2.476 66 M HA -0.114 3.866 4.480 -0.833 0.000 0.262 66 M C -0.371 175.502 176.300 -0.712 0.000 1.111 66 M CA 1.655 56.404 55.300 -0.918 0.000 1.127 66 M CB 1.216 32.882 32.600 -1.557 0.000 1.376 66 M HN -0.791 7.359 8.290 -0.233 0.000 0.465 67 V N -1.657 118.176 119.914 -0.136 0.000 3.237 67 V HA -0.369 3.994 4.120 0.405 0.000 0.305 67 V C -0.288 175.900 176.094 0.158 0.000 1.096 67 V CA 1.023 63.422 62.300 0.164 0.000 1.130 67 V CB 0.469 32.375 31.823 0.138 0.000 1.048 67 V HN -0.603 7.501 8.190 -0.097 0.028 0.484 68 G N 4.915 113.837 108.800 0.204 0.000 2.284 68 G HA2 -0.184 3.910 3.960 0.224 0.000 0.201 68 G HA3 -0.184 3.811 3.960 0.060 0.000 0.201 68 G C -0.602 174.362 174.900 0.106 0.000 0.998 68 G CA 0.241 45.442 45.100 0.168 0.000 0.651 68 G HN 0.322 8.728 8.290 0.194 0.000 0.489 69 H N 0.248 119.370 119.070 0.086 0.000 3.022 69 H HA 0.020 4.608 4.556 0.052 0.000 0.180 69 H C -0.584 174.802 175.328 0.097 0.000 1.111 69 H CA 0.422 56.521 56.048 0.085 0.000 1.304 69 H CB 2.975 32.792 29.762 0.092 0.000 1.290 69 H HN -0.474 8.022 8.280 0.456 0.057 0.441 70 K N -6.540 114.052 120.400 0.320 0.000 1.680 70 K HA 0.076 4.442 4.320 0.078 0.000 0.100 70 K C -1.546 175.099 176.600 0.074 0.000 2.278 70 K CA 0.751 57.122 56.287 0.140 0.000 1.089 70 K CB 1.228 33.784 32.500 0.092 0.000 2.511 70 K HN 0.115 8.647 8.250 0.471 0.000 0.393 71 L N -9.397 111.962 121.223 0.226 0.000 5.204 71 L HA 0.125 4.456 4.340 -0.016 0.000 0.544 71 L C 0.246 177.320 176.870 0.339 0.000 0.708 71 L CA 1.997 56.945 54.840 0.180 0.000 2.326 71 L CB -0.197 41.843 42.059 -0.032 0.000 2.233 71 L HN -0.414 8.009 8.230 0.322 0.000 0.566 72 G N -0.601 108.332 108.800 0.223 0.000 2.509 72 G HA2 -0.319 3.683 3.960 0.070 0.000 0.218 72 G HA3 -0.319 3.690 3.960 0.082 0.000 0.218 72 G C 0.018 174.917 174.900 -0.002 0.000 1.124 72 G CA 1.616 46.773 45.100 0.096 0.000 0.776 72 G HN 0.237 8.661 8.290 0.223 0.000 0.547 73 E N -1.721 118.449 120.200 -0.049 0.000 2.385 73 E HA -0.079 4.052 4.350 -0.364 0.000 0.194 73 E C 1.005 177.374 176.600 -0.386 0.000 1.013 73 E CA 1.323 57.496 56.400 -0.379 0.000 0.866 73 E CB 0.108 29.420 29.700 -0.646 0.000 0.832 73 E HN 0.287 8.701 8.360 0.168 0.047 0.500 74 F N -2.009 117.907 119.950 -0.057 0.000 2.714 74 F HA 0.039 4.554 4.527 -0.020 0.000 0.294 74 F C 0.448 176.233 175.800 -0.025 0.000 1.120 74 F CA 0.894 58.879 58.000 -0.025 0.000 1.398 74 F CB 0.984 39.982 39.000 -0.003 0.000 1.120 74 F HN -0.647 7.807 8.300 0.541 0.170 0.589 75 A N -2.693 120.226 122.820 0.164 0.000 3.129 75 A HA 0.526 4.885 4.320 0.066 0.000 0.282 75 A C -2.117 175.486 177.584 0.031 0.000 0.948 75 A CA -2.160 49.924 52.037 0.079 0.000 1.027 75 A CB 0.045 19.091 19.000 0.076 0.000 1.123 75 A HN -0.395 7.761 8.150 0.186 0.106 0.485 76 P HA 0.185 4.597 4.420 -0.015 0.000 0.220 76 P C -1.333 175.961 177.300 -0.010 0.000 1.778 76 P CA -0.560 62.528 63.100 -0.021 0.000 0.912 76 P CB -1.892 29.771 31.700 -0.062 0.000 1.861 77 T N 4.933 119.489 114.554 0.003 0.000 3.540 77 T HA 0.009 4.362 4.350 0.004 0.000 0.269 77 T C -0.598 174.112 174.700 0.017 0.000 1.481 77 T CA -0.269 61.836 62.100 0.008 0.000 1.224 77 T CB -0.354 68.522 68.868 0.013 0.000 1.192 77 T HN -0.351 7.797 8.240 0.008 0.098 0.756 78 R N 0.353 120.863 120.500 0.016 0.000 3.773 78 R HA -0.313 4.044 4.340 0.028 0.000 0.514 78 R C -0.661 175.663 176.300 0.040 0.000 0.241 78 R CA 1.206 57.325 56.100 0.031 0.000 1.604 78 R CB -0.500 29.823 30.300 0.039 0.000 1.012 78 R HN -0.335 7.885 8.270 0.008 0.055 0.561 79 T N 0.453 115.052 114.554 0.076 0.000 2.952 79 T HA 0.103 4.453 4.350 0.001 0.000 0.286 79 T C -0.219 174.590 174.700 0.183 0.000 1.024 79 T CA -0.974 61.176 62.100 0.084 0.000 1.029 79 T CB 0.604 69.561 68.868 0.149 0.000 1.094 79 T HN -0.200 8.095 8.240 0.091 0.000 0.515 80 Y N 0.000 120.303 120.300 0.005 0.000 2.660 80 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 80 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 80 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 80 Y HN 0.000 8.106 8.280 -0.290 0.000 0.758