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 1zae_1_A DATA FIRST_RESID 61 DATA SEQUENCE HMDKTVNLSA CEVAVLDLYE QSNIRIPSDI IEDLVNQRLQ SEQEVLNYIE DATA SEQUENCE TQRTYWKLEN QKKLYRGSLK 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 61 H HA 0.000 4.549 4.556 -0.011 0.000 0.000 61 H C 0.000 175.324 175.328 -0.007 0.000 0.000 61 H CA 0.000 56.041 56.048 -0.012 0.000 0.000 61 H CB 0.000 29.750 29.762 -0.019 0.000 0.000 62 M N 1.384 120.920 119.600 -0.107 0.000 2.206 62 M HA -0.450 3.991 4.480 -0.066 0.000 0.197 62 M C -1.241 174.931 176.300 -0.214 0.000 0.375 62 M CA 0.504 55.724 55.300 -0.133 0.000 0.410 62 M CB -0.681 31.854 32.600 -0.109 0.000 1.204 62 M HN 0.181 8.466 8.290 -0.008 0.000 0.932 63 D N -0.473 119.829 120.400 -0.164 0.000 2.478 63 D HA -0.145 4.324 4.640 -0.285 0.000 0.234 63 D C -0.053 176.209 176.300 -0.063 0.000 1.154 63 D CA 1.027 54.958 54.000 -0.116 0.000 0.874 63 D CB 0.909 41.750 40.800 0.069 0.000 1.198 63 D HN -0.023 8.293 8.370 -0.066 0.015 0.455 64 K N 3.721 124.100 120.400 -0.036 0.000 2.408 64 K HA -0.140 4.164 4.320 -0.027 0.000 0.231 64 K C 0.316 176.924 176.600 0.013 0.000 1.261 64 K CA 0.368 56.649 56.287 -0.010 0.000 1.193 64 K CB -1.840 30.665 32.500 0.007 0.000 1.431 64 K HN 0.419 8.655 8.250 -0.023 0.000 0.243 65 T N 3.444 118.003 114.554 0.009 0.000 4.492 65 T HA -0.171 4.196 4.350 0.028 0.000 0.222 65 T C -0.581 174.128 174.700 0.014 0.000 0.836 65 T CA 0.160 62.271 62.100 0.019 0.000 0.900 65 T CB -1.249 67.631 68.868 0.019 0.000 1.399 65 T HN 0.085 8.254 8.240 -0.003 0.070 0.877 66 V N 3.602 123.525 119.914 0.014 0.000 2.461 66 V HA -0.065 4.059 4.120 0.006 0.000 0.275 66 V C -0.606 175.493 176.094 0.010 0.000 1.047 66 V CA -0.175 62.130 62.300 0.009 0.000 0.955 66 V CB 0.620 32.448 31.823 0.008 0.000 0.988 66 V HN -0.146 7.987 8.190 0.018 0.068 0.471 67 N N 3.940 122.644 118.700 0.006 0.000 2.714 67 N HA -0.371 4.371 4.740 0.004 0.000 0.252 67 N C -1.170 174.343 175.510 0.006 0.000 1.014 67 N CA 0.336 53.389 53.050 0.004 0.000 0.735 67 N CB -0.434 38.053 38.487 -0.001 0.000 0.924 67 N HN 0.432 8.815 8.380 0.005 0.000 0.540 68 L N -1.554 119.676 121.223 0.012 0.000 2.597 68 L HA -0.092 4.420 4.340 0.018 -0.162 0.271 68 L C 0.818 177.696 176.870 0.013 0.000 1.157 68 L CA 0.042 54.893 54.840 0.017 0.000 0.928 68 L CB -1.052 41.023 42.059 0.028 0.000 1.216 68 L HN 0.138 8.376 8.230 0.014 0.000 0.481 69 S N 3.785 119.490 115.700 0.008 0.000 2.580 69 S HA -0.108 4.363 4.470 0.003 0.000 0.266 69 S C 1.384 175.992 174.600 0.013 0.000 1.354 69 S CA -0.597 57.606 58.200 0.005 0.000 1.008 69 S CB 2.063 65.261 63.200 -0.003 0.000 0.898 69 S HN 0.410 9.184 8.310 0.006 -0.460 0.555 70 A N 3.744 126.571 122.820 0.010 0.000 1.908 70 A HA -0.207 4.123 4.320 0.015 0.000 0.218 70 A C 1.884 179.480 177.584 0.020 0.000 1.181 70 A CA 3.229 55.274 52.037 0.014 0.000 0.627 70 A CB -0.523 18.482 19.000 0.009 0.000 0.818 70 A HN 0.735 8.888 8.150 0.006 0.000 0.445 71 C N -2.585 116.727 119.300 0.019 0.000 2.453 71 C HA -0.429 4.047 4.460 0.027 0.000 0.277 71 C C 1.400 176.418 174.990 0.047 0.000 1.262 71 C CA 2.966 62.001 59.018 0.028 0.000 1.718 71 C CB -0.911 26.843 27.740 0.023 0.000 2.031 71 C HN -0.070 8.168 8.230 0.013 0.000 0.480 72 E N 1.641 121.867 120.200 0.044 0.000 2.023 72 E HA -0.387 4.016 4.350 0.088 0.000 0.196 72 E C 1.882 178.530 176.600 0.079 0.000 1.003 72 E CA 3.183 59.622 56.400 0.064 0.000 0.809 72 E CB -0.691 29.032 29.700 0.038 0.000 0.755 72 E HN -0.511 7.866 8.360 0.027 0.000 0.449 73 V N -0.368 119.580 119.914 0.056 0.000 2.332 73 V HA -0.512 3.646 4.120 0.064 0.000 0.248 73 V C 1.510 177.639 176.094 0.060 0.000 1.055 73 V CA 3.517 65.851 62.300 0.055 0.000 1.038 73 V CB -0.453 31.392 31.823 0.036 0.000 0.651 73 V HN 0.242 8.457 8.190 0.041 0.000 0.450 74 A N -0.747 122.102 122.820 0.049 0.000 1.877 74 A HA -0.287 4.051 4.320 0.030 0.000 0.216 74 A C 2.175 179.785 177.584 0.043 0.000 1.186 74 A CA 3.347 55.406 52.037 0.037 0.000 0.620 74 A CB -0.606 18.409 19.000 0.024 0.000 0.822 74 A HN -0.515 7.647 8.150 0.044 0.014 0.443 75 V N -0.671 119.286 119.914 0.072 0.000 2.453 75 V HA -0.470 3.636 4.120 -0.024 0.000 0.247 75 V C 1.759 177.965 176.094 0.187 0.000 1.048 75 V CA 4.944 67.287 62.300 0.072 0.000 1.049 75 V CB -0.112 31.783 31.823 0.121 0.000 0.672 75 V HN -0.127 8.112 8.190 0.081 0.000 0.457 76 L N -0.694 120.705 121.223 0.293 0.000 2.064 76 L HA -0.515 4.116 4.340 0.485 0.000 0.216 76 L C 1.624 178.625 176.870 0.218 0.000 1.077 76 L CA 4.226 59.256 54.840 0.317 0.000 0.766 76 L CB -1.597 40.563 42.059 0.169 0.000 0.890 76 L HN 0.482 8.838 8.230 0.210 0.000 0.435 77 D N -0.819 119.651 120.400 0.116 0.000 2.084 77 D HA -0.267 4.418 4.640 0.074 0.000 0.196 77 D C 2.441 178.760 176.300 0.032 0.000 0.985 77 D CA 3.563 57.602 54.000 0.066 0.000 0.826 77 D CB 0.219 41.042 40.800 0.038 0.000 0.978 77 D HN -0.747 7.534 8.370 0.103 0.151 0.456 78 L N -0.754 120.451 121.223 -0.029 0.000 2.051 78 L HA -0.529 3.765 4.340 -0.077 0.000 0.214 78 L C 2.698 179.468 176.870 -0.168 0.000 1.076 78 L CA 3.271 58.038 54.840 -0.122 0.000 0.758 78 L CB -0.529 41.411 42.059 -0.198 0.000 0.890 78 L HN -0.580 7.639 8.230 -0.020 0.000 0.433 79 Y N -2.207 118.111 120.300 0.030 0.000 2.036 79 Y HA -0.568 4.000 4.550 0.031 0.000 0.273 79 Y C 2.777 178.693 175.900 0.026 0.000 1.135 79 Y CA 3.904 62.023 58.100 0.032 0.000 1.106 79 Y CB -0.771 37.714 38.460 0.042 0.000 0.976 79 Y HN 0.133 8.350 8.280 -0.093 0.007 0.483 80 E N -2.311 118.001 120.200 0.188 0.000 2.077 80 E HA -0.328 4.199 4.350 0.115 -0.108 0.193 80 E C 3.389 180.029 176.600 0.066 0.000 0.989 80 E CA 2.851 59.319 56.400 0.114 0.000 0.800 80 E CB -0.718 29.040 29.700 0.097 0.000 0.746 80 E HN -0.382 8.108 8.360 0.216 0.000 0.452 81 Q N 0.276 120.104 119.800 0.046 0.000 2.124 81 Q HA -0.246 4.107 4.340 0.022 0.000 0.202 81 Q C 2.085 178.093 176.000 0.013 0.000 0.977 81 Q CA 2.539 58.355 55.803 0.021 0.000 0.850 81 Q CB -0.315 28.427 28.738 0.008 0.000 0.901 81 Q HN 0.394 8.695 8.270 0.052 0.000 0.429 82 S N -1.806 113.898 115.700 0.007 0.000 2.547 82 S HA -0.126 4.340 4.470 -0.006 0.000 0.235 82 S C -0.407 174.210 174.600 0.029 0.000 0.980 82 S CA 1.507 59.710 58.200 0.004 0.000 0.941 82 S CB 0.148 63.334 63.200 -0.023 0.000 0.763 82 S HN -0.198 7.918 8.310 0.005 0.197 0.532 83 N N -2.361 116.365 118.700 0.043 0.000 2.829 83 N HA -0.408 4.465 4.740 0.044 -0.107 0.250 83 N C -1.325 174.222 175.510 0.062 0.000 1.090 83 N CA 1.229 54.306 53.050 0.045 0.000 0.781 83 N CB -0.772 37.732 38.487 0.027 0.000 1.124 83 N HN -0.208 7.976 8.380 0.047 0.224 0.559 84 I N 0.717 121.350 120.570 0.105 0.000 2.281 84 I HA -0.026 4.201 4.170 0.095 0.000 0.293 84 I C -1.213 174.976 176.117 0.120 0.000 1.085 84 I CA -1.464 59.919 61.300 0.138 0.000 1.257 84 I CB -0.811 37.353 38.000 0.273 0.000 1.430 84 I HN 0.098 8.249 8.210 0.119 0.130 0.489 85 R N 7.018 127.551 120.500 0.056 0.000 2.489 85 R HA -0.110 4.659 4.340 0.050 -0.399 0.287 85 R C -0.095 176.204 176.300 -0.002 0.000 1.053 85 R CA 0.154 56.270 56.100 0.028 0.000 1.036 85 R CB 0.374 30.671 30.300 -0.004 0.000 0.966 85 R HN 0.105 8.398 8.270 0.038 0.000 0.432 86 I N 7.747 128.311 120.570 -0.009 0.000 2.342 86 I HA 0.062 4.189 4.170 -0.071 0.000 0.291 86 I C -1.814 174.287 176.117 -0.026 0.000 1.010 86 I CA -3.966 57.305 61.300 -0.048 0.000 1.308 86 I CB -0.473 37.472 38.000 -0.092 0.000 1.400 86 I HN 0.341 8.956 8.210 0.023 -0.392 0.488 87 P HA 0.125 4.473 4.420 -0.122 0.000 0.262 87 P C 0.588 177.930 177.300 0.070 0.000 1.199 87 P CA -0.304 62.759 63.100 -0.062 0.000 0.763 87 P CB 0.389 31.967 31.700 -0.203 0.000 0.790 88 S N 5.194 120.953 115.700 0.099 0.000 2.392 88 S HA -0.468 4.071 4.470 0.115 0.000 0.232 88 S C 1.357 176.047 174.600 0.151 0.000 1.041 88 S CA 3.910 62.194 58.200 0.141 0.000 1.026 88 S CB -0.693 62.629 63.200 0.204 0.000 0.845 88 S HN 0.504 8.865 8.310 0.085 0.000 0.465 89 D N 3.239 123.749 120.400 0.184 0.000 2.154 89 D HA -0.307 4.614 4.640 0.200 -0.161 0.190 89 D C 2.138 178.600 176.300 0.270 0.000 1.003 89 D CA 3.464 57.618 54.000 0.257 0.000 0.849 89 D CB -0.234 40.797 40.800 0.386 0.000 0.942 89 D HN 0.002 8.454 8.370 0.147 0.006 0.446 90 I N -6.787 113.989 120.570 0.344 0.000 2.676 90 I HA -0.239 4.045 4.170 0.190 0.000 0.259 90 I C 1.667 177.876 176.117 0.152 0.000 1.194 90 I CA 2.887 64.335 61.300 0.245 0.000 1.473 90 I CB -0.444 37.722 38.000 0.277 0.000 1.096 90 I HN -0.648 7.801 8.210 0.398 0.000 0.443 91 I N 1.903 122.547 120.570 0.124 0.000 2.179 91 I HA -0.616 3.596 4.170 0.069 0.000 0.242 91 I C 1.755 177.913 176.117 0.068 0.000 1.088 91 I CA 4.200 65.548 61.300 0.080 0.000 1.357 91 I CB -0.799 37.242 38.000 0.069 0.000 1.051 91 I HN -0.377 7.763 8.210 0.143 0.155 0.409 92 E N -0.021 120.227 120.200 0.080 0.000 2.070 92 E HA -0.531 3.846 4.350 0.045 0.000 0.197 92 E C 2.143 178.770 176.600 0.046 0.000 1.004 92 E CA 3.647 60.085 56.400 0.062 0.000 0.805 92 E CB -0.190 29.558 29.700 0.081 0.000 0.744 92 E HN 0.164 8.514 8.360 0.105 0.072 0.451 93 D N -0.556 119.882 120.400 0.062 0.000 2.077 93 D HA -0.247 4.404 4.640 0.019 0.000 0.193 93 D C 2.128 178.426 176.300 -0.002 0.000 0.989 93 D CA 2.851 56.876 54.000 0.041 0.000 0.831 93 D CB -0.005 40.839 40.800 0.073 0.000 0.979 93 D HN -0.478 7.949 8.370 0.095 0.000 0.449 94 L N -0.159 121.078 121.223 0.023 0.000 1.990 94 L HA -0.437 3.758 4.340 -0.242 0.000 0.213 94 L C 2.110 178.919 176.870 -0.101 0.000 1.072 94 L CA 3.059 57.855 54.840 -0.073 0.000 0.755 94 L CB -0.053 42.022 42.059 0.027 0.000 0.889 94 L HN 0.025 8.197 8.230 0.087 0.110 0.432 95 V N -1.523 118.368 119.914 -0.038 0.000 2.380 95 V HA -0.449 3.649 4.120 -0.036 0.000 0.251 95 V C 1.603 177.668 176.094 -0.048 0.000 1.063 95 V CA 4.078 66.358 62.300 -0.033 0.000 1.055 95 V CB -0.225 31.594 31.823 -0.006 0.000 0.657 95 V HN 0.260 8.447 8.190 -0.005 0.000 0.455 96 N N -1.849 116.821 118.700 -0.049 0.000 2.106 96 N HA -0.212 4.504 4.740 -0.041 0.000 0.188 96 N C 1.741 177.198 175.510 -0.088 0.000 1.029 96 N CA 2.202 55.220 53.050 -0.053 0.000 0.848 96 N CB 0.206 38.673 38.487 -0.034 0.000 1.007 96 N HN -0.432 7.797 8.380 -0.040 0.128 0.423 97 Q N -0.651 119.061 119.800 -0.147 0.000 2.096 97 Q HA -0.184 4.058 4.340 -0.163 0.000 0.204 97 Q C 0.879 176.771 176.000 -0.180 0.000 0.982 97 Q CA 1.150 56.824 55.803 -0.216 0.000 0.850 97 Q CB 0.554 29.017 28.738 -0.459 0.000 0.901 97 Q HN -0.006 8.173 8.270 -0.151 0.000 0.422 98 R N -1.580 118.823 120.500 -0.161 0.000 3.084 98 R HA -0.405 4.060 4.340 -0.094 -0.182 0.258 98 R C -1.022 175.217 176.300 -0.102 0.000 0.914 98 R CA 0.048 56.084 56.100 -0.106 0.000 0.646 98 R CB -2.641 27.616 30.300 -0.071 0.000 1.330 98 R HN -0.021 8.146 8.270 -0.171 0.000 0.465 99 L N -1.209 119.943 121.223 -0.119 0.000 2.482 99 L HA -0.037 4.252 4.340 -0.084 0.000 0.242 99 L C 0.327 177.170 176.870 -0.044 0.000 1.210 99 L CA -0.410 54.378 54.840 -0.087 0.000 0.819 99 L CB 0.035 42.035 42.059 -0.099 0.000 1.203 99 L HN -0.143 8.001 8.230 -0.143 0.000 0.495 100 Q N -2.210 117.574 119.800 -0.026 0.000 2.200 100 Q HA -0.002 4.329 4.340 -0.015 0.000 0.197 100 Q C 0.108 176.107 176.000 -0.003 0.000 0.953 100 Q CA 1.170 56.965 55.803 -0.013 0.000 0.851 100 Q CB 1.238 29.971 28.738 -0.010 0.000 0.938 100 Q HN 0.421 9.037 8.270 -0.025 -0.361 0.488 101 S N -2.162 113.541 115.700 0.005 0.000 2.566 101 S HA 0.298 4.775 4.470 0.012 0.000 0.298 101 S C -0.111 174.505 174.600 0.026 0.000 1.083 101 S CA -2.504 55.705 58.200 0.014 0.000 0.978 101 S CB 2.150 65.358 63.200 0.013 0.000 1.073 101 S HN -0.211 8.503 8.310 0.003 -0.402 0.491 102 E N 5.606 125.822 120.200 0.027 0.000 2.108 102 E HA -0.423 3.955 4.350 0.046 0.000 0.203 102 E C 1.914 178.540 176.600 0.045 0.000 1.022 102 E CA 4.569 60.990 56.400 0.035 0.000 0.823 102 E CB -0.364 29.348 29.700 0.020 0.000 0.744 102 E HN 0.714 9.086 8.360 0.020 0.000 0.456 103 Q N -2.637 117.184 119.800 0.035 0.000 2.084 103 Q HA -0.336 4.028 4.340 0.040 0.000 0.202 103 Q C 2.382 178.418 176.000 0.060 0.000 0.978 103 Q CA 3.270 59.098 55.803 0.041 0.000 0.844 103 Q CB -0.003 28.752 28.738 0.028 0.000 0.898 103 Q HN -0.516 7.750 8.270 0.027 0.019 0.426 104 E N -0.141 120.093 120.200 0.057 0.000 2.051 104 E HA -0.318 4.078 4.350 0.077 0.000 0.192 104 E C 2.364 179.034 176.600 0.116 0.000 0.991 104 E CA 3.087 59.530 56.400 0.071 0.000 0.799 104 E CB -0.197 29.525 29.700 0.038 0.000 0.748 104 E HN -0.434 7.851 8.360 0.042 0.099 0.449 105 V N -1.317 118.660 119.914 0.104 0.000 2.358 105 V HA -0.377 3.844 4.120 0.167 0.000 0.246 105 V C 1.529 177.754 176.094 0.217 0.000 1.047 105 V CA 4.027 66.418 62.300 0.152 0.000 1.035 105 V CB -0.452 31.441 31.823 0.117 0.000 0.658 105 V HN 0.092 8.327 8.190 0.075 0.000 0.452 106 L N -2.615 118.719 121.223 0.185 0.000 2.131 106 L HA 0.022 4.573 4.340 0.352 0.000 0.210 106 L C 2.094 179.069 176.870 0.176 0.000 1.092 106 L CA 2.837 57.804 54.840 0.212 0.000 0.759 106 L CB -1.117 41.008 42.059 0.110 0.000 0.903 106 L HN 0.143 8.453 8.230 0.133 0.000 0.435 107 N N 0.755 119.536 118.700 0.135 0.000 2.051 107 N HA -0.359 4.428 4.740 0.079 0.000 0.192 107 N C 1.866 177.435 175.510 0.098 0.000 1.049 107 N CA 2.762 55.874 53.050 0.103 0.000 0.845 107 N CB -0.664 37.876 38.487 0.088 0.000 1.031 107 N HN -0.056 8.307 8.380 0.127 0.093 0.425 108 Y N 2.744 123.063 120.300 0.031 0.000 2.053 108 Y HA -0.372 4.171 4.550 -0.011 0.000 0.277 108 Y C 2.438 178.342 175.900 0.007 0.000 1.159 108 Y CA 3.956 62.059 58.100 0.005 0.000 1.125 108 Y CB 0.111 38.569 38.460 -0.004 0.000 0.969 108 Y HN 0.130 8.568 8.280 0.264 0.000 0.492 109 I N -2.459 118.215 120.570 0.173 0.000 2.151 109 I HA -0.695 3.498 4.170 0.039 0.000 0.243 109 I C 1.966 178.083 176.117 -0.000 0.000 1.080 109 I CA 4.618 65.957 61.300 0.065 0.000 1.339 109 I CB -0.403 37.640 38.000 0.071 0.000 1.039 109 I HN 0.577 8.873 8.210 0.317 0.105 0.409 110 E N -1.330 118.917 120.200 0.080 0.000 2.077 110 E HA -0.388 4.026 4.350 0.107 0.000 0.193 110 E C 2.498 179.097 176.600 -0.001 0.000 0.989 110 E CA 3.526 59.972 56.400 0.077 0.000 0.800 110 E CB -0.443 29.325 29.700 0.113 0.000 0.746 110 E HN -0.516 7.927 8.360 0.137 0.000 0.452 111 T N -0.110 114.401 114.554 -0.071 0.000 2.652 111 T HA -0.456 3.856 4.350 -0.063 0.000 0.267 111 T C 2.041 176.642 174.700 -0.164 0.000 1.039 111 T CA 4.446 66.472 62.100 -0.123 0.000 1.153 111 T CB -0.462 68.301 68.868 -0.175 0.000 0.863 111 T HN -0.104 8.091 8.240 -0.074 0.000 0.428 112 Q N 2.234 121.852 119.800 -0.304 0.000 2.170 112 Q HA -0.316 3.816 4.340 -0.346 0.000 0.203 112 Q C 2.252 178.210 176.000 -0.071 0.000 0.976 112 Q CA 2.931 58.549 55.803 -0.309 0.000 0.858 112 Q CB -0.409 28.035 28.738 -0.490 0.000 0.907 112 Q HN 0.307 8.325 8.270 -0.420 0.000 0.433 113 R N -1.817 118.691 120.500 0.014 0.000 2.235 113 R HA -0.201 4.325 4.340 0.309 0.000 0.213 113 R C 2.415 178.798 176.300 0.139 0.000 1.059 113 R CA 3.181 59.369 56.100 0.146 0.000 0.997 113 R CB -0.092 30.261 30.300 0.089 0.000 0.884 113 R HN 0.509 8.629 8.270 -0.043 0.124 0.462 114 T N 3.090 117.688 114.554 0.073 0.000 3.010 114 T HA -0.159 4.231 4.350 0.066 0.000 0.252 114 T C 0.850 175.587 174.700 0.062 0.000 1.047 114 T CA 4.078 66.213 62.100 0.058 0.000 1.140 114 T CB 0.306 69.192 68.868 0.029 0.000 0.885 114 T HN -0.275 7.811 8.240 0.028 0.170 0.464 115 Y N 4.007 124.239 120.300 -0.114 0.000 2.062 115 Y HA -0.534 3.941 4.550 -0.126 0.000 0.276 115 Y C 0.573 176.421 175.900 -0.087 0.000 1.189 115 Y CA 3.925 61.923 58.100 -0.170 0.000 1.130 115 Y CB -0.475 37.789 38.460 -0.328 0.000 0.959 115 Y HN 0.199 8.532 8.280 0.089 0.000 0.499 116 W N -3.654 117.581 121.300 -0.108 0.000 2.317 116 W HA -0.607 3.752 4.660 -0.501 0.000 0.318 116 W C 2.071 178.471 176.519 -0.199 0.000 1.227 116 W CA 2.636 59.842 57.345 -0.233 0.000 1.269 116 W CB 0.125 29.547 29.460 -0.063 0.000 1.155 116 W HN 0.365 8.494 8.180 0.099 0.110 0.484 117 K N -1.659 118.827 120.400 0.143 0.000 2.059 117 K HA -0.471 3.879 4.320 0.050 0.000 0.212 117 K C 2.526 179.128 176.600 0.004 0.000 1.050 117 K CA 3.235 59.555 56.287 0.055 0.000 0.927 117 K CB -0.215 32.311 32.500 0.043 0.000 0.714 117 K HN -0.677 7.670 8.250 0.163 0.000 0.447 118 L N -1.411 119.793 121.223 -0.032 0.000 1.970 118 L HA -0.437 3.881 4.340 -0.036 0.000 0.212 118 L C 2.196 179.011 176.870 -0.091 0.000 1.071 118 L CA 3.194 57.997 54.840 -0.061 0.000 0.751 118 L CB -0.474 41.547 42.059 -0.062 0.000 0.889 118 L HN -0.130 8.083 8.230 -0.029 0.000 0.432 119 E N -2.056 118.038 120.200 -0.177 0.000 2.333 119 E HA -0.252 4.031 4.350 -0.111 0.000 0.198 119 E C 2.140 178.736 176.600 -0.007 0.000 1.007 119 E CA 2.084 58.410 56.400 -0.124 0.000 0.845 119 E CB -0.965 28.565 29.700 -0.283 0.000 0.766 119 E HN 0.147 8.314 8.360 -0.322 0.000 0.507 120 N N -1.890 116.813 118.700 0.006 0.000 2.446 120 N HA -0.081 4.625 4.740 -0.057 0.000 0.179 120 N C 0.499 175.985 175.510 -0.040 0.000 1.054 120 N CA 1.475 54.506 53.050 -0.032 0.000 0.905 120 N CB 0.308 38.772 38.487 -0.039 0.000 0.973 120 N HN 0.406 8.573 8.380 0.020 0.225 0.448 121 Q N 0.061 119.840 119.800 -0.034 0.000 2.274 121 Q HA 0.013 4.334 4.340 -0.030 0.000 0.198 121 Q C 0.246 176.224 176.000 -0.037 0.000 0.955 121 Q CA 0.919 56.703 55.803 -0.032 0.000 0.859 121 Q CB 1.528 30.252 28.738 -0.024 0.000 0.956 121 Q HN -0.361 7.719 8.270 -0.033 0.171 0.516 122 K N 0.450 120.825 120.400 -0.043 0.000 2.559 122 K HA -0.205 4.094 4.320 -0.035 0.000 0.279 122 K C -0.403 176.163 176.600 -0.058 0.000 0.967 122 K CA 0.629 56.888 56.287 -0.046 0.000 1.000 122 K CB 0.297 32.766 32.500 -0.051 0.000 0.890 122 K HN -0.240 7.983 8.250 -0.046 0.000 0.501 123 K N 2.591 122.958 120.400 -0.055 0.000 2.365 123 K HA -0.259 4.031 4.320 -0.051 0.000 0.268 123 K C -0.513 175.993 176.600 -0.157 0.000 1.173 123 K CA 0.597 56.840 56.287 -0.072 0.000 1.204 123 K CB -0.210 32.265 32.500 -0.041 0.000 0.832 123 K HN 0.130 8.356 8.250 -0.039 0.000 0.481 124 L N 7.738 128.862 121.223 -0.165 0.000 2.265 124 L HA 0.290 4.320 4.340 -0.516 0.000 0.289 124 L C -0.449 176.308 176.870 -0.188 0.000 1.033 124 L CA -1.271 53.395 54.840 -0.290 0.000 0.814 124 L CB 1.565 43.500 42.059 -0.206 0.000 1.203 124 L HN 0.257 8.424 8.230 -0.104 0.000 0.423 125 Y N 5.632 125.931 120.300 -0.002 0.000 2.542 125 Y HA -0.009 4.540 4.550 -0.003 0.000 0.349 125 Y C 0.297 176.196 175.900 -0.002 0.000 1.215 125 Y CA -2.405 55.694 58.100 -0.002 0.000 1.253 125 Y CB -1.978 36.481 38.460 -0.001 0.000 1.120 125 Y HN 0.647 8.251 8.280 -1.128 0.000 0.487 126 R N -2.314 118.278 120.500 0.153 0.000 1.247 126 R HA -0.593 3.781 4.340 0.056 0.000 0.031 126 R C 1.233 177.625 176.300 0.153 0.000 0.958 126 R CA 1.789 57.956 56.100 0.112 0.000 1.979 126 R CB -1.705 28.644 30.300 0.081 0.000 0.185 126 R HN 0.209 8.370 8.270 0.041 0.133 0.728 127 G N 0.864 109.797 108.800 0.221 0.000 5.206 127 G HA2 -0.433 3.602 3.960 0.125 0.000 0.328 127 G HA3 -0.433 3.648 3.960 0.201 0.000 0.328 127 G C 0.506 175.451 174.900 0.076 0.000 1.382 127 G CA 1.131 46.329 45.100 0.164 0.000 0.994 127 G HN 0.448 8.820 8.290 0.246 0.065 0.800 128 S N 5.638 121.376 115.700 0.063 0.000 3.227 128 S HA 0.035 4.523 4.470 0.031 0.000 0.249 128 S C 0.340 174.957 174.600 0.029 0.000 1.322 128 S CA -0.560 57.662 58.200 0.037 0.000 1.253 128 S CB -1.518 61.701 63.200 0.031 0.000 1.076 128 S HN -0.329 7.993 8.310 0.073 0.032 0.471 129 L N -3.086 118.154 121.223 0.029 0.000 2.439 129 L HA 0.232 4.585 4.340 0.022 0.000 0.269 129 L C -0.429 176.450 176.870 0.014 0.000 1.179 129 L CA 0.485 55.338 54.840 0.022 0.000 0.828 129 L CB 0.715 42.788 42.059 0.024 0.000 1.106 129 L HN -0.480 7.685 8.230 0.033 0.085 0.467 130 K N 0.000 120.406 120.400 0.011 0.000 2.780 130 K HA 0.000 4.324 4.320 0.006 0.000 0.191 130 K CA 0.000 56.291 56.287 0.007 0.000 0.838 130 K CB 0.000 32.504 32.500 0.006 0.000 1.064 130 K HN 0.000 8.257 8.250 0.011 0.000 0.543