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 2kkx_1_A DATA FIRST_RESID 90 DATA SEQUENCE SQESIQNKIS QCKFSVCPER LQCPLEAIQC PITLEQPEKG IFVKNSDGSD DATA SEQUENCE VCTLFDAAAF SRLVGEGLPH PLTREPITAS IIVKHEECIY DDTRGNFIIK DATA SEQUENCE GN 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 90 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 90 S C 0.000 174.596 174.600 -0.006 0.000 1.055 90 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 90 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 91 Q N 3.824 123.617 119.800 -0.012 0.000 2.083 91 Q HA -0.216 4.112 4.340 -0.020 0.000 0.198 91 Q C 1.612 177.613 176.000 0.001 0.000 0.969 91 Q CA 2.675 58.470 55.803 -0.014 0.000 0.838 91 Q CB -0.145 28.579 28.738 -0.023 0.000 0.900 91 Q HN 0.560 8.822 8.270 -0.013 0.000 0.436 92 E N -1.008 119.193 120.200 0.003 0.000 2.070 92 E HA -0.371 3.984 4.350 0.008 0.000 0.197 92 E C 2.365 178.975 176.600 0.017 0.000 1.004 92 E CA 2.860 59.265 56.400 0.009 0.000 0.805 92 E CB -0.889 28.815 29.700 0.006 0.000 0.744 92 E HN 0.454 8.814 8.360 -0.001 0.000 0.451 93 S N -0.044 115.667 115.700 0.018 0.000 2.387 93 S HA -0.200 4.284 4.470 0.024 0.000 0.226 93 S C 2.124 176.746 174.600 0.037 0.000 1.026 93 S CA 2.718 60.933 58.200 0.025 0.000 0.972 93 S CB -0.404 62.809 63.200 0.021 0.000 0.814 93 S HN -0.106 8.212 8.310 0.014 0.000 0.477 94 I N 2.197 122.791 120.570 0.040 0.000 2.226 94 I HA -0.472 3.744 4.170 0.076 0.000 0.245 94 I C 1.865 178.028 176.117 0.077 0.000 1.100 94 I CA 3.342 64.681 61.300 0.065 0.000 1.374 94 I CB -0.277 37.758 38.000 0.058 0.000 1.057 94 I HN -0.814 7.414 8.210 0.029 0.000 0.413 95 Q N -1.698 118.134 119.800 0.053 0.000 2.167 95 Q HA -0.362 4.020 4.340 0.070 0.000 0.202 95 Q C 2.741 178.772 176.000 0.051 0.000 0.970 95 Q CA 2.753 58.588 55.803 0.053 0.000 0.855 95 Q CB -0.689 28.067 28.738 0.030 0.000 0.911 95 Q HN 0.196 8.488 8.270 0.037 0.000 0.438 96 N N 1.045 119.771 118.700 0.044 0.000 2.069 96 N HA -0.327 4.436 4.740 0.039 0.000 0.191 96 N C 2.156 177.697 175.510 0.052 0.000 1.031 96 N CA 3.536 56.611 53.050 0.042 0.000 0.852 96 N CB -0.157 38.350 38.487 0.033 0.000 1.018 96 N HN -0.147 8.181 8.380 0.038 0.074 0.423 97 K N -0.227 120.209 120.400 0.059 0.000 2.057 97 K HA -0.168 4.187 4.320 0.059 0.000 0.206 97 K C 2.351 179.000 176.600 0.081 0.000 1.050 97 K CA 2.430 58.758 56.287 0.067 0.000 0.935 97 K CB -0.431 32.112 32.500 0.070 0.000 0.715 97 K HN -0.612 7.592 8.250 0.059 0.082 0.439 98 I N -0.584 120.042 120.570 0.092 0.000 2.226 98 I HA -0.507 3.718 4.170 0.091 0.000 0.245 98 I C 1.770 177.937 176.117 0.083 0.000 1.100 98 I CA 4.271 65.630 61.300 0.098 0.000 1.374 98 I CB -0.231 37.848 38.000 0.132 0.000 1.057 98 I HN 0.223 8.412 8.210 0.094 0.077 0.413 99 S N -1.760 113.983 115.700 0.071 0.000 2.383 99 S HA -0.322 4.182 4.470 0.056 0.000 0.227 99 S C 1.826 176.473 174.600 0.078 0.000 1.026 99 S CA 3.160 61.398 58.200 0.063 0.000 0.981 99 S CB -0.093 63.136 63.200 0.048 0.000 0.818 99 S HN -0.300 8.051 8.310 0.068 0.000 0.472 100 Q N -0.062 119.787 119.800 0.082 0.000 2.061 100 Q HA -0.114 4.281 4.340 0.091 0.000 0.195 100 Q C 1.878 177.959 176.000 0.135 0.000 0.967 100 Q CA 2.031 57.888 55.803 0.090 0.000 0.829 100 Q CB 0.131 28.906 28.738 0.061 0.000 0.900 100 Q HN -0.596 7.718 8.270 0.073 0.000 0.450 101 C N -2.452 116.928 119.300 0.133 0.000 2.419 101 C HA -0.272 4.264 4.460 0.126 0.000 0.283 101 C C 0.478 175.690 174.990 0.370 0.000 1.373 101 C CA 2.367 61.495 59.018 0.183 0.000 1.781 101 C CB 0.386 28.209 27.740 0.137 0.000 1.886 101 C HN -0.061 8.232 8.230 0.106 0.000 0.520 102 K N 0.120 120.684 120.400 0.274 0.000 2.156 102 K HA 0.028 4.651 4.320 0.241 -0.157 0.242 102 K C -0.526 176.291 176.600 0.362 0.000 1.033 102 K CA 0.742 57.174 56.287 0.241 0.000 0.878 102 K CB 0.762 33.295 32.500 0.055 0.000 1.057 102 K HN -0.611 7.705 8.250 0.185 0.044 0.505 103 F N -5.704 114.191 119.950 -0.090 0.000 2.693 103 F HA 0.308 4.762 4.527 -0.121 0.000 0.309 103 F C -2.601 173.113 175.800 -0.144 0.000 1.129 103 F CA -1.630 56.246 58.000 -0.207 0.000 0.948 103 F CB 1.770 40.407 39.000 -0.605 0.000 1.315 103 F HN 0.114 8.271 8.300 -0.238 0.000 0.447 104 S N 1.218 116.858 115.700 -0.100 0.000 2.414 104 S HA 0.013 4.437 4.470 -0.242 -0.099 0.290 104 S C -0.449 174.062 174.600 -0.148 0.000 1.160 104 S CA -0.517 57.589 58.200 -0.156 0.000 1.069 104 S CB -0.313 62.862 63.200 -0.042 0.000 1.012 104 S HN 0.115 8.453 8.310 0.047 0.000 0.510 105 V N 7.738 127.425 119.914 -0.378 0.000 2.572 105 V HA -0.125 3.961 4.120 -0.056 0.000 0.291 105 V C -0.724 175.351 176.094 -0.032 0.000 1.039 105 V CA 1.498 63.645 62.300 -0.256 0.000 1.055 105 V CB 0.738 32.315 31.823 -0.410 0.000 0.969 105 V HN -0.337 7.490 8.190 -0.438 0.100 0.482 106 C N 7.067 126.421 119.300 0.090 0.000 2.801 106 C HA 0.411 4.886 4.460 0.025 0.000 0.296 106 C C -1.143 173.893 174.990 0.077 0.000 1.054 106 C CA -3.817 55.239 59.018 0.064 0.000 1.442 106 C CB 0.959 28.742 27.740 0.072 0.000 1.860 106 C HN 0.255 8.611 8.230 0.210 0.000 0.459 107 P HA -0.163 4.303 4.420 0.077 0.000 0.216 107 P C 0.516 177.844 177.300 0.046 0.000 1.150 107 P CA 2.339 65.470 63.100 0.051 0.000 0.837 107 P CB 0.416 32.130 31.700 0.023 0.000 0.786 108 E N -2.012 118.207 120.200 0.032 0.000 2.170 108 E HA -0.122 4.238 4.350 0.017 0.000 0.191 108 E C 2.267 178.882 176.600 0.025 0.000 0.981 108 E CA 2.309 58.722 56.400 0.022 0.000 0.830 108 E CB -1.466 28.242 29.700 0.014 0.000 0.775 108 E HN 0.391 8.736 8.360 0.029 0.032 0.470 109 R N -1.401 119.122 120.500 0.038 0.000 2.075 109 R HA -0.165 4.192 4.340 0.028 0.000 0.226 109 R C 1.697 178.025 176.300 0.047 0.000 1.114 109 R CA 1.899 58.023 56.100 0.040 0.000 0.972 109 R CB -0.171 30.159 30.300 0.049 0.000 0.869 109 R HN -0.358 7.938 8.270 0.043 0.000 0.437 110 L N -2.221 119.046 121.223 0.074 0.000 2.465 110 L HA -0.133 4.261 4.340 0.091 0.000 0.224 110 L C 0.397 177.291 176.870 0.040 0.000 1.145 110 L CA 0.931 55.828 54.840 0.096 0.000 0.834 110 L CB -0.089 42.079 42.059 0.181 0.000 0.944 110 L HN -0.106 8.174 8.230 0.085 0.000 0.451 111 Q N -7.112 112.697 119.800 0.017 0.000 2.406 111 Q HA -0.352 3.981 4.340 -0.012 0.000 0.236 111 Q C -0.763 175.229 176.000 -0.012 0.000 0.799 111 Q CA 1.512 57.301 55.803 -0.023 0.000 1.286 111 Q CB -2.735 25.953 28.738 -0.084 0.000 1.615 111 Q HN 0.001 8.096 8.270 0.028 0.192 0.621 112 C N 0.934 120.266 119.300 0.054 0.000 2.369 112 C HA 0.373 4.876 4.460 0.072 0.000 0.358 112 C C -1.531 173.506 174.990 0.079 0.000 1.274 112 C CA -2.844 56.239 59.018 0.107 0.000 1.935 112 C CB 0.295 28.193 27.740 0.264 0.000 2.431 112 C HN -0.493 7.726 8.230 0.077 0.058 0.545 113 P HA 0.083 4.520 4.420 0.027 0.000 0.272 113 P C 0.172 177.497 177.300 0.042 0.000 1.230 113 P CA -0.383 62.742 63.100 0.041 0.000 0.788 113 P CB 0.742 32.461 31.700 0.032 0.000 0.949 114 L N 0.998 122.232 121.223 0.019 0.000 2.013 114 L HA -0.430 3.909 4.340 -0.002 0.000 0.212 114 L C 2.353 179.221 176.870 -0.003 0.000 1.073 114 L CA 3.714 58.556 54.840 0.002 0.000 0.753 114 L CB -0.912 41.142 42.059 -0.007 0.000 0.890 114 L HN 0.152 8.390 8.230 0.014 0.000 0.432 115 E N -1.375 118.828 120.200 0.005 0.000 2.085 115 E HA -0.309 4.034 4.350 -0.011 0.000 0.194 115 E C 2.171 178.780 176.600 0.016 0.000 0.994 115 E CA 2.442 58.844 56.400 0.004 0.000 0.801 115 E CB -0.923 28.784 29.700 0.012 0.000 0.743 115 E HN 0.485 8.850 8.360 0.009 0.000 0.453 116 A N -1.508 121.345 122.820 0.054 0.000 2.067 116 A HA -0.097 4.290 4.320 0.111 0.000 0.219 116 A C 0.589 178.230 177.584 0.096 0.000 1.158 116 A CA 2.240 54.347 52.037 0.117 0.000 0.661 116 A CB 0.053 19.167 19.000 0.190 0.000 0.801 116 A HN -0.328 7.736 8.150 0.055 0.119 0.452 117 I N -12.103 108.479 120.570 0.019 0.000 3.966 117 I HA 0.311 4.400 4.170 -0.135 0.000 0.324 117 I C -1.162 174.868 176.117 -0.145 0.000 1.517 117 I CA -2.260 58.992 61.300 -0.080 0.000 1.117 117 I CB 0.350 38.331 38.000 -0.031 0.000 1.190 117 I HN -0.901 7.171 8.210 0.021 0.151 0.466 118 Q N 1.336 121.069 119.800 -0.112 0.000 2.337 118 Q HA -0.168 4.104 4.340 -0.114 0.000 0.270 118 Q C -0.568 175.319 176.000 -0.188 0.000 1.002 118 Q CA 0.164 55.894 55.803 -0.122 0.000 0.888 118 Q CB 0.822 29.515 28.738 -0.075 0.000 1.222 118 Q HN -0.692 7.418 8.270 -0.070 0.118 0.400 119 C N 8.153 127.351 119.300 -0.170 0.000 2.619 119 C HA 0.345 4.863 4.460 -0.272 -0.221 0.389 119 C C -0.210 174.719 174.990 -0.102 0.000 1.314 119 C CA -2.926 55.993 59.018 -0.164 0.000 1.678 119 C CB 1.502 29.188 27.740 -0.090 0.000 2.398 119 C HN 0.049 8.195 8.230 -0.139 0.000 0.582 120 P HA -0.005 4.391 4.420 -0.039 0.000 0.242 120 P C -0.911 176.415 177.300 0.044 0.000 1.197 120 P CA 1.485 64.563 63.100 -0.037 0.000 0.765 120 P CB 0.061 31.728 31.700 -0.054 0.000 0.936 121 I N -1.519 119.103 120.570 0.086 0.000 2.296 121 I HA -0.173 4.046 4.170 0.082 0.000 0.242 121 I C 1.279 177.418 176.117 0.036 0.000 1.087 121 I CA 2.291 63.643 61.300 0.088 0.000 1.393 121 I CB 0.071 38.152 38.000 0.135 0.000 1.093 121 I HN -0.425 7.768 8.210 0.091 0.073 0.421 122 T N -3.754 110.813 114.554 0.021 0.000 3.081 122 T HA -0.076 4.276 4.350 0.003 0.000 0.255 122 T C 0.594 175.289 174.700 -0.009 0.000 1.113 122 T CA 0.611 62.712 62.100 0.001 0.000 1.082 122 T CB 1.024 69.886 68.868 -0.009 0.000 0.939 122 T HN -0.643 7.611 8.240 0.024 0.000 0.506 123 L N -1.780 119.436 121.223 -0.012 0.000 3.717 123 L HA -0.363 3.965 4.340 -0.021 0.000 0.411 123 L C -1.338 175.517 176.870 -0.025 0.000 1.233 123 L CA 1.485 56.315 54.840 -0.017 0.000 0.917 123 L CB -2.118 39.936 42.059 -0.008 0.000 1.902 123 L HN -0.225 7.946 8.230 -0.009 0.053 0.894 124 E N -6.174 114.005 120.200 -0.036 0.000 2.390 124 E HA 0.302 4.630 4.350 -0.036 0.000 0.277 124 E C -1.963 174.600 176.600 -0.062 0.000 0.939 124 E CA -2.362 54.013 56.400 -0.042 0.000 0.769 124 E CB 2.876 32.554 29.700 -0.037 0.000 1.251 124 E HN -0.905 7.407 8.360 -0.040 0.024 0.450 125 Q N 3.237 123.000 119.800 -0.061 0.000 2.262 125 Q HA 0.007 4.288 4.340 -0.098 0.000 0.272 125 Q C -1.342 174.600 176.000 -0.097 0.000 1.076 125 Q CA -1.408 54.347 55.803 -0.080 0.000 0.905 125 Q CB 0.058 28.762 28.738 -0.057 0.000 1.182 125 Q HN 0.344 8.586 8.270 -0.048 0.000 0.390 126 P HA 0.091 4.443 4.420 -0.113 0.000 0.274 126 P C -0.413 176.789 177.300 -0.164 0.000 1.246 126 P CA -0.417 62.593 63.100 -0.150 0.000 0.795 126 P CB 0.753 32.335 31.700 -0.198 0.000 1.006 127 E N -3.063 117.050 120.200 -0.145 0.000 2.170 127 E HA -0.129 4.149 4.350 -0.121 0.000 0.191 127 E C -0.328 176.151 176.600 -0.201 0.000 0.981 127 E CA 1.121 57.439 56.400 -0.137 0.000 0.830 127 E CB 0.963 30.607 29.700 -0.092 0.000 0.775 127 E HN 0.190 8.475 8.360 -0.126 0.000 0.470 128 K N -2.993 117.261 120.400 -0.244 0.000 2.527 128 K HA 0.677 4.927 4.320 -0.485 -0.221 0.260 128 K C -0.950 175.419 176.600 -0.385 0.000 0.937 128 K CA -1.466 54.617 56.287 -0.341 0.000 0.826 128 K CB 3.856 36.231 32.500 -0.208 0.000 1.359 128 K HN -0.975 7.154 8.250 -0.203 0.000 0.434 129 G N -0.635 107.816 108.800 -0.582 0.000 2.576 129 G HA2 0.739 4.716 3.960 -0.271 0.000 0.290 129 G HA3 0.739 4.394 3.960 -0.526 -0.011 0.290 129 G C -2.958 171.696 174.900 -0.409 0.000 1.442 129 G CA 0.315 45.134 45.100 -0.468 0.000 0.792 129 G HN 0.387 8.190 8.290 -0.812 0.000 0.491 130 I N -6.855 113.573 120.570 -0.237 0.000 2.740 130 I HA 0.571 4.810 4.170 0.114 0.000 0.303 130 I C -2.487 173.532 176.117 -0.164 0.000 1.044 130 I CA -2.613 58.647 61.300 -0.068 0.000 1.064 130 I CB 3.614 41.587 38.000 -0.046 0.000 1.249 130 I HN 0.686 8.760 8.210 -0.228 0.000 0.433 131 F N 1.822 121.849 119.950 0.127 0.000 2.391 131 F HA 0.467 5.240 4.527 0.049 -0.217 0.359 131 F C -0.441 175.401 175.800 0.070 0.000 1.122 131 F CA -0.907 57.140 58.000 0.080 0.000 1.120 131 F CB 0.650 39.690 39.000 0.066 0.000 1.142 131 F HN 0.504 9.000 8.300 0.328 0.000 0.483 132 V N 5.104 125.188 119.914 0.284 0.000 2.384 132 V HA 0.201 4.469 4.120 0.126 -0.073 0.287 132 V C -0.877 175.392 176.094 0.292 0.000 1.020 132 V CA -1.226 61.201 62.300 0.211 0.000 0.850 132 V CB 2.089 33.931 31.823 0.032 0.000 0.987 132 V HN 0.421 8.826 8.190 0.358 0.000 0.436 133 K N 7.089 127.599 120.400 0.183 0.000 2.336 133 K HA -0.094 4.325 4.320 0.166 0.000 0.290 133 K C -0.708 175.959 176.600 0.110 0.000 1.067 133 K CA -0.142 56.230 56.287 0.141 0.000 0.962 133 K CB -1.089 31.462 32.500 0.085 0.000 1.008 133 K HN 0.245 8.580 8.250 0.141 0.000 0.467 134 N N 7.221 126.008 118.700 0.145 0.000 2.819 134 N HA -0.126 4.598 4.740 -0.027 0.000 0.284 134 N C -0.116 175.421 175.510 0.044 0.000 1.196 134 N CA -0.262 52.838 53.050 0.082 0.000 1.114 134 N CB -0.591 38.000 38.487 0.174 0.000 1.437 134 N HN 0.246 8.742 8.380 0.195 0.000 0.518 135 S N 3.335 119.040 115.700 0.010 0.000 2.402 135 S HA -0.239 4.312 4.470 0.024 -0.066 0.229 135 S C 0.884 175.488 174.600 0.006 0.000 1.021 135 S CA 2.577 60.783 58.200 0.011 0.000 0.974 135 S CB 0.189 63.391 63.200 0.003 0.000 0.800 135 S HN -0.243 8.026 8.310 -0.016 0.031 0.484 136 D N -0.156 120.239 120.400 -0.009 0.000 2.123 136 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 136 D C 1.321 177.632 176.300 0.018 0.000 0.992 136 D CA 2.313 56.312 54.000 -0.001 0.000 0.833 136 D CB -0.090 40.702 40.800 -0.014 0.000 0.954 136 D HN 0.094 8.428 8.370 -0.033 0.016 0.455 137 G N -1.181 107.638 108.800 0.032 0.000 2.496 137 G HA2 -0.159 3.826 3.960 0.043 0.000 0.214 137 G HA3 -0.159 3.980 3.960 0.061 -0.143 0.214 137 G C 0.108 175.032 174.900 0.039 0.000 1.234 137 G CA 1.119 46.246 45.100 0.045 0.000 0.807 137 G HN -0.022 8.286 8.290 0.031 0.000 0.543 138 S N -1.406 114.320 115.700 0.043 0.000 2.762 138 S HA 0.037 4.524 4.470 0.027 0.000 0.217 138 S C -1.633 172.990 174.600 0.039 0.000 0.752 138 S CA 0.386 58.607 58.200 0.036 0.000 1.029 138 S CB 1.251 64.472 63.200 0.036 0.000 1.502 138 S HN -0.583 7.757 8.310 0.051 0.000 0.510 139 D N -0.525 119.900 120.400 0.042 0.000 3.041 139 D HA -0.374 4.322 4.640 0.045 -0.029 0.220 139 D C -1.217 175.123 176.300 0.067 0.000 1.157 139 D CA 1.454 55.480 54.000 0.045 0.000 0.876 139 D CB -0.130 40.687 40.800 0.028 0.000 1.107 139 D HN -0.252 8.141 8.370 0.039 0.000 0.422 140 V N -1.433 118.534 119.914 0.087 0.000 2.470 140 V HA 0.013 4.344 4.120 0.111 -0.145 0.276 140 V C 0.438 176.628 176.094 0.159 0.000 1.040 140 V CA -0.332 62.039 62.300 0.118 0.000 1.008 140 V CB -0.387 31.506 31.823 0.116 0.000 0.990 140 V HN -0.690 7.520 8.190 0.081 0.030 0.477 141 C N 9.155 128.565 119.300 0.182 0.000 2.464 141 C HA 0.063 4.822 4.460 0.250 -0.149 0.370 141 C C -0.183 175.003 174.990 0.327 0.000 1.267 141 C CA -0.334 58.830 59.018 0.244 0.000 1.781 141 C CB -1.518 26.294 27.740 0.120 0.000 2.431 141 C HN 0.316 8.540 8.230 0.174 0.110 0.556 142 T N 7.480 122.191 114.554 0.262 0.000 2.797 142 T HA 0.179 4.515 4.350 -0.024 0.000 0.279 142 T C -1.459 173.041 174.700 -0.332 0.000 0.991 142 T CA -0.884 61.179 62.100 -0.062 0.000 0.979 142 T CB 2.265 70.990 68.868 -0.239 0.000 0.943 142 T HN 0.132 8.563 8.240 0.318 0.000 0.444 143 L N 7.679 128.578 121.223 -0.541 0.000 2.282 143 L HA 0.539 4.597 4.340 -0.851 -0.229 0.287 143 L C -1.714 174.766 176.870 -0.650 0.000 1.075 143 L CA -0.759 53.634 54.840 -0.745 0.000 0.839 143 L CB 0.576 42.156 42.059 -0.799 0.000 1.219 143 L HN 0.515 8.498 8.230 -0.411 0.000 0.434 144 F N 6.539 126.287 119.950 -0.336 0.000 2.404 144 F HA 0.114 4.546 4.527 -0.159 0.000 0.339 144 F C -1.329 174.335 175.800 -0.226 0.000 1.105 144 F CA -1.133 56.727 58.000 -0.233 0.000 1.087 144 F CB 1.826 40.663 39.000 -0.272 0.000 1.143 144 F HN 0.664 8.828 8.300 -0.225 0.000 0.491 145 D N 3.664 124.065 120.400 0.002 0.000 2.493 145 D HA -0.220 4.525 4.640 -0.150 -0.195 0.240 145 D C 0.904 177.212 176.300 0.013 0.000 1.142 145 D CA 1.026 54.995 54.000 -0.052 0.000 0.872 145 D CB 1.618 42.395 40.800 -0.039 0.000 1.173 145 D HN -0.224 8.164 8.370 0.030 0.000 0.467 146 A N 6.923 129.714 122.820 -0.048 0.000 1.908 146 A HA -0.375 3.961 4.320 0.026 0.000 0.218 146 A C 1.264 178.878 177.584 0.051 0.000 1.181 146 A CA 3.453 55.490 52.037 0.000 0.000 0.627 146 A CB -0.118 18.857 19.000 -0.043 0.000 0.818 146 A HN 0.181 8.142 8.150 -0.120 0.116 0.445 147 A N -3.140 119.691 122.820 0.018 0.000 2.016 147 A HA -0.272 4.062 4.320 0.023 0.000 0.217 147 A C 1.407 179.008 177.584 0.030 0.000 1.162 147 A CA 2.190 54.238 52.037 0.019 0.000 0.662 147 A CB -0.372 18.625 19.000 -0.004 0.000 0.812 147 A HN -0.401 7.909 8.150 -0.011 -0.166 0.450 148 A N -0.600 122.249 122.820 0.048 0.000 1.929 148 A HA -0.164 4.168 4.320 0.019 0.000 0.216 148 A C 1.721 179.351 177.584 0.075 0.000 1.176 148 A CA 2.648 54.716 52.037 0.053 0.000 0.628 148 A CB -0.517 18.521 19.000 0.064 0.000 0.816 148 A HN -0.457 7.832 8.150 0.044 -0.113 0.444 149 F N -0.612 119.314 119.950 -0.040 0.000 2.234 149 F HA -0.342 4.106 4.527 -0.131 0.000 0.296 149 F C 1.361 177.114 175.800 -0.078 0.000 1.089 149 F CA 3.263 61.207 58.000 -0.093 0.000 1.343 149 F CB 0.599 39.531 39.000 -0.112 0.000 1.040 149 F HN 0.226 8.671 8.300 0.242 0.000 0.498 150 S N -0.378 115.376 115.700 0.091 0.000 2.400 150 S HA -0.427 4.143 4.470 0.011 -0.093 0.232 150 S C 2.078 176.644 174.600 -0.056 0.000 1.025 150 S CA 3.747 61.955 58.200 0.013 0.000 0.993 150 S CB -0.107 63.116 63.200 0.039 0.000 0.808 150 S HN -0.193 8.219 8.310 0.169 0.000 0.478 151 R N 1.394 121.862 120.500 -0.054 0.000 2.070 151 R HA -0.267 4.041 4.340 -0.053 0.000 0.233 151 R C 1.965 178.194 176.300 -0.119 0.000 1.137 151 R CA 2.523 58.583 56.100 -0.068 0.000 0.945 151 R CB -0.706 29.567 30.300 -0.046 0.000 0.845 151 R HN -0.520 7.625 8.270 -0.022 0.112 0.430 152 L N -1.835 119.274 121.223 -0.190 0.000 2.042 152 L HA -0.412 3.820 4.340 -0.181 0.000 0.210 152 L C 2.161 178.868 176.870 -0.270 0.000 1.076 152 L CA 3.065 57.749 54.840 -0.260 0.000 0.749 152 L CB -0.384 41.425 42.059 -0.417 0.000 0.893 152 L HN -0.624 7.496 8.230 -0.184 0.000 0.432 153 V N -1.780 117.942 119.914 -0.321 0.000 2.295 153 V HA -0.495 3.476 4.120 -0.248 0.000 0.246 153 V C 2.685 178.701 176.094 -0.131 0.000 1.049 153 V CA 3.829 65.987 62.300 -0.235 0.000 1.024 153 V CB -0.250 31.451 31.823 -0.202 0.000 0.648 153 V HN -0.037 7.930 8.190 -0.371 0.000 0.447 154 G N -2.381 106.356 108.800 -0.104 0.000 2.432 154 G HA2 -0.283 3.645 3.960 -0.054 0.000 0.219 154 G HA3 -0.283 3.644 3.960 -0.056 0.000 0.219 154 G C 0.973 175.835 174.900 -0.063 0.000 1.135 154 G CA 1.778 46.838 45.100 -0.066 0.000 0.767 154 G HN -0.325 7.895 8.290 -0.116 0.000 0.550 155 E N 0.061 120.215 120.200 -0.077 0.000 2.230 155 E HA -0.018 4.302 4.350 -0.050 0.000 0.192 155 E C 1.035 177.596 176.600 -0.064 0.000 0.987 155 E CA 0.032 56.394 56.400 -0.064 0.000 0.841 155 E CB 0.568 30.227 29.700 -0.067 0.000 0.783 155 E HN -0.238 8.039 8.360 -0.097 0.025 0.481 156 G N -1.814 106.937 108.800 -0.082 0.000 2.144 156 G HA2 -0.408 3.505 3.960 -0.079 0.000 0.218 156 G HA3 -0.408 3.518 3.960 -0.057 0.000 0.218 156 G C -0.378 174.473 174.900 -0.081 0.000 0.988 156 G CA 0.027 45.083 45.100 -0.075 0.000 0.659 156 G HN -0.466 7.657 8.290 -0.103 0.105 0.522 157 L N 1.569 122.729 121.223 -0.105 0.000 2.367 157 L HA 0.294 4.590 4.340 -0.074 0.000 0.275 157 L C -1.403 175.385 176.870 -0.138 0.000 1.129 157 L CA -2.360 52.417 54.840 -0.106 0.000 0.839 157 L CB -0.230 41.762 42.059 -0.111 0.000 1.133 157 L HN -0.322 7.791 8.230 -0.118 0.046 0.453 158 P HA -0.051 4.320 4.420 -0.081 0.000 0.293 158 P C -1.315 175.939 177.300 -0.076 0.000 1.298 158 P CA -0.979 62.081 63.100 -0.066 0.000 0.757 158 P CB 1.115 32.810 31.700 -0.009 0.000 1.262 159 H N 0.361 119.377 119.070 -0.091 0.000 3.046 159 H HA -0.032 4.456 4.556 -0.114 0.000 0.303 159 H C 0.211 175.545 175.328 0.011 0.000 1.002 159 H CA 0.089 56.109 56.048 -0.046 0.000 1.460 159 H CB 1.513 31.293 29.762 0.030 0.000 1.493 159 H HN -0.054 8.302 8.280 0.127 0.000 0.559 160 P HA -0.044 4.377 4.420 0.001 0.000 0.233 160 P C -0.790 176.571 177.300 0.101 0.000 1.167 160 P CA 1.456 64.549 63.100 -0.011 0.000 0.770 160 P CB 0.622 32.330 31.700 0.013 0.000 0.837 161 L N -3.916 117.432 121.223 0.208 0.000 2.296 161 L HA 0.047 4.506 4.340 0.198 0.000 0.193 161 L C 1.046 178.085 176.870 0.281 0.000 1.123 161 L CA 1.379 56.398 54.840 0.298 0.000 0.805 161 L CB 0.403 42.722 42.059 0.432 0.000 1.004 161 L HN -0.798 7.455 8.230 0.135 0.059 0.478 162 T N -5.220 109.572 114.554 0.396 0.000 3.086 162 T HA -0.054 4.377 4.350 0.135 0.000 0.250 162 T C 0.464 175.240 174.700 0.126 0.000 1.074 162 T CA 0.025 62.231 62.100 0.176 0.000 0.988 162 T CB 0.945 69.848 68.868 0.059 0.000 0.988 162 T HN -0.459 8.277 8.240 0.827 0.000 0.530 163 R N -3.353 117.250 120.500 0.171 0.000 3.951 163 R HA -0.345 4.195 4.340 0.102 -0.139 0.352 163 R C -0.874 175.469 176.300 0.072 0.000 1.178 163 R CA 0.882 57.043 56.100 0.101 0.000 0.949 163 R CB -3.154 27.184 30.300 0.062 0.000 1.452 163 R HN -0.320 8.059 8.270 0.270 0.052 0.540 164 E N -1.582 118.661 120.200 0.073 0.000 2.373 164 E HA 0.271 4.632 4.350 0.018 0.000 0.263 164 E C -1.747 174.875 176.600 0.037 0.000 1.073 164 E CA -2.620 53.795 56.400 0.026 0.000 0.894 164 E CB 0.413 30.095 29.700 -0.031 0.000 1.008 164 E HN -0.238 8.122 8.360 0.098 0.058 0.420 165 P HA -0.022 4.396 4.420 -0.003 0.000 0.264 165 P C -0.867 176.443 177.300 0.017 0.000 1.229 165 P CA 0.044 63.147 63.100 0.006 0.000 0.780 165 P CB -0.191 31.509 31.700 0.000 0.000 0.808 166 I N 3.604 124.179 120.570 0.008 0.000 2.741 166 I HA -0.185 4.053 4.170 0.115 0.000 0.288 166 I C 0.270 176.410 176.117 0.038 0.000 1.192 166 I CA 1.006 62.327 61.300 0.035 0.000 1.426 166 I CB 0.181 38.121 38.000 -0.099 0.000 1.367 166 I HN -0.031 8.165 8.210 -0.023 0.000 0.563 167 T N 4.783 119.383 114.554 0.077 0.000 2.883 167 T HA 0.201 4.577 4.350 0.044 0.000 0.301 167 T C -0.003 174.745 174.700 0.081 0.000 1.158 167 T CA -2.288 59.847 62.100 0.059 0.000 1.007 167 T CB 1.695 70.585 68.868 0.037 0.000 1.186 167 T HN -0.409 7.902 8.240 0.118 0.000 0.499 168 A N 4.361 127.218 122.820 0.063 0.000 2.121 168 A HA -0.138 4.231 4.320 0.081 0.000 0.218 168 A C 0.187 177.803 177.584 0.053 0.000 1.154 168 A CA 1.946 54.020 52.037 0.063 0.000 0.679 168 A CB -0.333 18.695 19.000 0.047 0.000 0.795 168 A HN 0.659 8.838 8.150 0.048 0.000 0.458 169 S N -2.146 113.581 115.700 0.045 0.000 2.355 169 S HA -0.232 4.256 4.470 0.030 0.000 0.222 169 S C 1.104 175.729 174.600 0.041 0.000 1.031 169 S CA 3.156 61.377 58.200 0.035 0.000 0.993 169 S CB 0.523 63.738 63.200 0.025 0.000 0.859 169 S HN -0.676 7.612 8.310 0.043 0.048 0.453 170 I N -6.384 114.216 120.570 0.050 0.000 3.428 170 I HA -0.026 4.167 4.170 0.038 0.000 0.286 170 I C -1.106 175.055 176.117 0.073 0.000 1.287 170 I CA -0.018 61.312 61.300 0.051 0.000 1.396 170 I CB 0.371 38.390 38.000 0.031 0.000 1.062 170 I HN -0.966 7.278 8.210 0.057 0.000 0.471 171 I N -0.710 119.906 120.570 0.077 0.000 2.392 171 I HA -0.002 4.205 4.170 0.062 0.000 0.295 171 I C -1.493 174.667 176.117 0.071 0.000 0.985 171 I CA -0.830 60.510 61.300 0.067 0.000 1.221 171 I CB 1.506 39.543 38.000 0.062 0.000 1.366 171 I HN -0.908 7.294 8.210 0.077 0.054 0.467 172 V N 1.727 121.694 119.914 0.089 0.000 3.155 172 V HA 0.470 4.623 4.120 0.055 0.000 0.313 172 V C -2.083 174.071 176.094 0.100 0.000 1.162 172 V CA -3.410 58.937 62.300 0.079 0.000 1.048 172 V CB 2.933 34.799 31.823 0.070 0.000 1.092 172 V HN 0.127 8.384 8.190 0.112 0.000 0.447 173 K N -1.486 118.944 120.400 0.051 0.000 2.154 173 K HA 0.021 4.384 4.320 0.073 0.000 0.264 173 K C 1.560 178.178 176.600 0.031 0.000 1.008 173 K CA -0.302 55.993 56.287 0.013 0.000 0.937 173 K CB 0.532 32.976 32.500 -0.093 0.000 1.002 173 K HN 0.127 8.391 8.250 0.023 0.000 0.469 174 H N 2.689 121.846 119.070 0.144 0.000 2.518 174 H HA -0.218 4.521 4.556 0.305 0.000 0.289 174 H C 1.670 176.964 175.328 -0.057 0.000 1.051 174 H CA 2.523 58.650 56.048 0.131 0.000 1.280 174 H CB 0.168 29.949 29.762 0.031 0.000 1.380 174 H HN 0.388 8.670 8.280 0.003 0.000 0.566 175 E N -0.516 119.538 120.200 -0.242 0.000 2.318 175 E HA -0.133 4.180 4.350 -0.062 0.000 0.193 175 E C 0.464 177.004 176.600 -0.099 0.000 0.998 175 E CA 1.178 57.491 56.400 -0.144 0.000 0.859 175 E CB -0.142 29.442 29.700 -0.193 0.000 0.812 175 E HN 0.112 8.153 8.360 -0.450 0.049 0.492 176 E N -2.955 117.191 120.200 -0.090 0.000 2.476 176 E HA 0.057 4.368 4.350 -0.064 0.000 0.191 176 E C -1.261 175.302 176.600 -0.062 0.000 1.064 176 E CA -0.235 56.128 56.400 -0.062 0.000 0.866 176 E CB 0.165 29.840 29.700 -0.042 0.000 0.952 176 E HN -0.459 7.725 8.360 -0.098 0.117 0.492 177 C N -3.065 116.179 119.300 -0.093 0.000 2.441 177 C HA 0.933 5.492 4.460 -0.091 -0.153 0.318 177 C C -1.648 173.257 174.990 -0.142 0.000 1.222 177 C CA -2.738 56.198 59.018 -0.137 0.000 1.474 177 C CB 2.798 30.402 27.740 -0.227 0.000 2.125 177 C HN -0.731 7.365 8.230 -0.096 0.076 0.479 178 I N -0.301 120.214 120.570 -0.092 0.000 2.934 178 I HA 0.496 4.665 4.170 -0.002 0.000 0.306 178 I C -2.236 173.754 176.117 -0.212 0.000 1.110 178 I CA -2.586 58.651 61.300 -0.106 0.000 1.019 178 I CB 3.605 41.479 38.000 -0.210 0.000 1.227 178 I HN 0.548 8.703 8.210 -0.093 0.000 0.434 179 Y N -0.399 119.598 120.300 -0.505 0.000 2.605 179 Y HA -0.149 3.831 4.550 -0.949 0.000 0.336 179 Y C -2.104 173.591 175.900 -0.341 0.000 1.111 179 Y CA -1.260 56.395 58.100 -0.741 0.000 1.422 179 Y CB -0.280 37.666 38.460 -0.858 0.000 1.193 179 Y HN 0.122 8.316 8.280 -0.143 0.000 0.526 180 D N 5.490 125.713 120.400 -0.295 0.000 2.198 180 D HA 0.050 4.485 4.640 -0.342 0.000 0.245 180 D C -0.721 175.503 176.300 -0.128 0.000 1.079 180 D CA -0.678 53.179 54.000 -0.239 0.000 0.854 180 D CB 3.042 43.753 40.800 -0.147 0.000 1.148 180 D HN -0.342 7.779 8.370 -0.227 0.113 0.456 181 D N 4.843 125.172 120.400 -0.118 0.000 2.213 181 D HA -0.098 4.552 4.640 0.017 0.000 0.205 181 D C 1.201 177.484 176.300 -0.029 0.000 0.961 181 D CA 2.516 56.495 54.000 -0.034 0.000 0.853 181 D CB 0.661 41.445 40.800 -0.027 0.000 0.967 181 D HN 0.440 8.707 8.370 -0.171 0.000 0.496 182 T N -0.711 113.817 114.554 -0.043 0.000 3.014 182 T HA -0.128 4.210 4.350 -0.021 0.000 0.263 182 T C 1.624 176.311 174.700 -0.022 0.000 1.078 182 T CA 1.616 63.698 62.100 -0.029 0.000 1.135 182 T CB 0.095 68.944 68.868 -0.032 0.000 0.895 182 T HN -0.601 7.782 8.240 -0.064 -0.182 0.480 183 R N -1.190 119.293 120.500 -0.029 0.000 2.161 183 R HA 0.028 4.363 4.340 -0.008 0.000 0.213 183 R C 0.949 177.246 176.300 -0.006 0.000 1.055 183 R CA -0.393 55.697 56.100 -0.016 0.000 0.996 183 R CB 0.194 30.483 30.300 -0.020 0.000 0.901 183 R HN -0.596 7.885 8.270 -0.045 -0.238 0.456 184 G N -1.547 107.246 108.800 -0.013 0.000 2.143 184 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.248 184 G HA3 -0.418 3.545 3.960 0.004 0.000 0.248 184 G C -0.828 174.071 174.900 -0.001 0.000 0.991 184 G CA 0.316 45.414 45.100 -0.002 0.000 0.689 184 G HN -0.118 8.041 8.290 -0.025 0.116 0.522 185 N N -1.484 117.206 118.700 -0.017 0.000 3.127 185 N HA 0.139 4.872 4.740 -0.013 0.000 0.239 185 N C -1.784 173.707 175.510 -0.031 0.000 1.407 185 N CA -0.921 52.134 53.050 0.008 0.000 0.891 185 N CB 2.261 40.800 38.487 0.086 0.000 1.447 185 N HN -0.668 7.661 8.380 -0.034 0.031 0.507 186 F N -0.439 119.529 119.950 0.031 0.000 2.590 186 F HA 0.222 4.849 4.527 -0.069 -0.141 0.389 186 F C 0.619 176.386 175.800 -0.055 0.000 1.049 186 F CA 1.803 59.773 58.000 -0.051 0.000 1.199 186 F CB -0.341 38.588 39.000 -0.119 0.000 1.058 186 F HN 0.418 8.910 8.300 0.321 0.000 0.556 187 I N -2.921 117.678 120.570 0.049 0.000 3.322 187 I HA 0.840 5.187 4.170 0.057 -0.143 0.313 187 I C -1.331 174.777 176.117 -0.016 0.000 1.129 187 I CA -3.083 58.231 61.300 0.023 0.000 0.963 187 I CB 4.545 42.545 38.000 0.000 0.000 1.273 187 I HN 0.559 8.758 8.210 -0.019 0.000 0.473 188 I N -1.735 118.829 120.570 -0.010 0.000 2.720 188 I HA 0.037 4.347 4.170 -0.032 -0.160 0.287 188 I C 0.785 176.877 176.117 -0.043 0.000 1.090 188 I CA -1.517 59.769 61.300 -0.023 0.000 1.384 188 I CB -0.785 37.213 38.000 -0.004 0.000 1.420 188 I HN -0.492 7.960 8.210 0.005 -0.238 0.575 189 K N 3.831 124.200 120.400 -0.050 0.000 2.230 189 K HA -0.090 4.187 4.320 -0.072 0.000 0.253 189 K C 1.464 178.039 176.600 -0.043 0.000 1.008 189 K CA 0.037 56.289 56.287 -0.058 0.000 0.910 189 K CB 0.388 32.853 32.500 -0.059 0.000 0.994 189 K HN -0.099 8.123 8.250 -0.048 0.000 0.495 190 G N 0.211 108.984 108.800 -0.045 0.000 2.394 190 G HA2 -0.164 3.777 3.960 -0.031 0.000 0.215 190 G HA3 -0.164 3.774 3.960 -0.037 0.000 0.215 190 G C -0.017 174.866 174.900 -0.029 0.000 1.165 190 G CA 0.863 45.942 45.100 -0.035 0.000 0.784 190 G HN 0.359 8.617 8.290 -0.054 0.000 0.535 191 N N 0.000 118.681 118.700 -0.031 0.000 1.763 191 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 191 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 191 N CB 0.000 38.474 38.487 -0.023 0.000 1.341 191 N HN 0.000 8.358 8.380 -0.037 0.000 0.667