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 2dnn_1_A DATA FIRST_RESID 218 DATA SEQUENCE GSSGSSGKPL PINPDDLYVS VHGMPFSAME NDVRDFFHGL RVDAVHLLKD DATA SEQUENCE HVGRNNGNGL VKFLSPQDTF EALKRNRMLM IQRYVEVSPA TERQWVAAGG DATA SEQUENCE HITSGPSS 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 218 G HA2 0.000 nan 3.960 nan 0.000 0.244 218 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 218 G C 0.000 174.902 174.900 0.004 0.000 0.946 218 G CA 0.000 45.102 45.100 0.004 0.000 0.502 219 S N -0.389 115.314 115.700 0.004 0.000 2.580 219 S HA 0.640 5.113 4.470 0.004 0.000 0.281 219 S C -2.084 172.518 174.600 0.005 0.000 1.129 219 S CA -0.467 57.735 58.200 0.004 0.000 0.862 219 S CB 1.577 64.779 63.200 0.003 0.000 1.090 219 S HN 0.667 8.980 8.310 0.005 0.000 0.451 220 S N 1.799 117.502 115.700 0.005 0.000 2.558 220 S HA 0.175 4.648 4.470 0.005 0.000 0.277 220 S C -1.398 173.205 174.600 0.005 0.000 1.143 220 S CA 0.398 58.601 58.200 0.005 0.000 0.865 220 S CB 0.969 64.173 63.200 0.007 0.000 1.102 220 S HN 0.261 8.573 8.310 0.004 0.000 0.454 221 G N 1.111 109.914 108.800 0.004 0.000 2.477 221 G HA2 0.234 4.196 3.960 0.003 0.000 0.304 221 G HA3 0.234 4.196 3.960 0.003 0.000 0.304 221 G C -0.554 174.349 174.900 0.004 0.000 1.175 221 G CA -0.621 44.481 45.100 0.003 0.000 0.907 221 G HN 0.017 8.310 8.290 0.004 0.000 0.509 222 S N 0.754 116.456 115.700 0.003 0.000 2.577 222 S HA 0.131 4.603 4.470 0.004 0.000 0.294 222 S C -0.434 174.167 174.600 0.001 0.000 1.161 222 S CA -0.304 57.898 58.200 0.003 0.000 1.143 222 S CB -0.311 62.890 63.200 0.002 0.000 0.991 222 S HN 0.078 8.389 8.310 0.002 0.000 0.475 223 S N 5.426 121.127 115.700 0.001 0.000 2.577 223 S HA 0.228 4.697 4.470 -0.001 0.000 0.294 223 S C -0.693 173.907 174.600 -0.000 0.000 1.161 223 S CA 0.385 58.585 58.200 0.000 0.000 1.143 223 S CB 0.105 63.306 63.200 0.001 0.000 0.991 223 S HN 0.492 8.803 8.310 0.003 0.000 0.475 224 G N 3.594 112.392 108.800 -0.002 0.000 2.816 224 G HA2 0.313 4.271 3.960 -0.002 0.000 0.288 224 G HA3 0.313 4.270 3.960 -0.004 0.000 0.288 224 G C -2.203 172.693 174.900 -0.006 0.000 1.334 224 G CA -0.234 44.864 45.100 -0.004 0.000 0.978 224 G HN 0.080 8.369 8.290 -0.003 0.000 0.493 225 K N -1.211 119.184 120.400 -0.007 0.000 2.477 225 K HA 0.325 4.640 4.320 -0.009 0.000 0.255 225 K C -2.500 174.093 176.600 -0.012 0.000 0.952 225 K CA -2.168 54.114 56.287 -0.009 0.000 0.826 225 K CB 1.992 34.488 32.500 -0.007 0.000 1.331 225 K HN -0.029 8.217 8.250 -0.007 0.000 0.437 226 P HA 0.155 4.565 4.420 -0.018 0.000 0.271 226 P C -1.351 175.940 177.300 -0.015 0.000 1.380 226 P CA 0.075 63.166 63.100 -0.016 0.000 0.992 226 P CB -0.751 30.940 31.700 -0.015 0.000 1.230 227 L N 4.003 125.216 121.223 -0.017 0.000 2.341 227 L HA 0.546 4.877 4.340 -0.016 0.000 0.267 227 L C -1.841 175.017 176.870 -0.020 0.000 1.009 227 L CA -3.273 51.557 54.840 -0.017 0.000 0.819 227 L CB -0.094 41.957 42.059 -0.015 0.000 1.323 227 L HN -0.544 7.675 8.230 -0.019 0.000 0.425 228 P HA 0.100 4.507 4.420 -0.022 0.000 0.275 228 P C -0.750 176.538 177.300 -0.020 0.000 1.228 228 P CA -0.714 62.374 63.100 -0.020 0.000 0.786 228 P CB 0.442 32.132 31.700 -0.018 0.000 0.927 229 I N -0.049 120.509 120.570 -0.021 0.000 3.184 229 I HA -0.225 3.933 4.170 -0.021 0.000 0.333 229 I C -0.212 175.900 176.117 -0.009 0.000 1.214 229 I CA 0.382 61.672 61.300 -0.016 0.000 1.465 229 I CB -0.577 37.415 38.000 -0.014 0.000 1.308 229 I HN 0.096 8.292 8.210 -0.023 0.000 0.525 230 N N 9.816 128.514 118.700 -0.004 0.000 2.455 230 N HA 0.214 4.942 4.740 -0.019 0.000 0.280 230 N C -0.664 174.852 175.510 0.009 0.000 1.055 230 N CA -2.396 50.650 53.050 -0.007 0.000 0.961 230 N CB 1.593 40.076 38.487 -0.006 0.000 1.121 230 N HN 0.043 8.421 8.380 -0.003 0.000 0.476 231 P HA -0.364 4.128 4.420 0.120 0.000 0.216 231 P C 0.548 177.883 177.300 0.059 0.000 1.157 231 P CA 2.363 65.456 63.100 -0.013 0.000 0.880 231 P CB 0.278 31.810 31.700 -0.280 0.000 0.791 232 D N -3.384 117.009 120.400 -0.012 0.000 2.248 232 D HA -0.414 4.414 4.640 0.036 -0.166 0.191 232 D C 1.877 178.246 176.300 0.115 0.000 1.013 232 D CA 3.207 57.234 54.000 0.044 0.000 0.883 232 D CB -1.115 39.702 40.800 0.028 0.000 0.915 232 D HN -0.004 8.603 8.370 -0.053 -0.269 0.448 233 D N 0.286 120.746 120.400 0.101 0.000 2.075 233 D HA -0.163 4.536 4.640 0.099 0.000 0.196 233 D C 2.542 178.918 176.300 0.127 0.000 0.985 233 D CA 2.835 56.896 54.000 0.102 0.000 0.834 233 D CB 0.011 40.855 40.800 0.073 0.000 0.987 233 D HN -0.404 7.896 8.370 0.073 0.114 0.452 234 L N -2.636 118.675 121.223 0.148 0.000 2.189 234 L HA -0.349 4.061 4.340 0.117 0.000 0.214 234 L C 0.584 177.496 176.870 0.069 0.000 1.097 234 L CA 2.768 57.686 54.840 0.129 0.000 0.764 234 L CB 0.000 42.117 42.059 0.097 0.000 0.900 234 L HN -0.767 7.547 8.230 0.140 0.000 0.436 235 Y N -2.892 117.386 120.300 -0.038 0.000 2.504 235 Y HA 0.539 5.236 4.550 -0.119 -0.218 0.339 235 Y C -0.577 175.369 175.900 0.078 0.000 0.974 235 Y CA -1.317 56.748 58.100 -0.058 0.000 1.232 235 Y CB -0.868 37.501 38.460 -0.152 0.000 1.108 235 Y HN 0.002 8.408 8.280 0.415 0.123 0.509 236 V N -1.221 118.823 119.914 0.216 0.000 3.096 236 V HA 0.519 4.836 4.120 0.168 -0.097 0.319 236 V C -1.656 174.538 176.094 0.166 0.000 1.103 236 V CA -3.149 59.258 62.300 0.178 0.000 1.016 236 V CB 3.605 35.511 31.823 0.137 0.000 1.090 236 V HN 0.353 8.651 8.190 0.179 0.000 0.449 237 S N -0.261 115.484 115.700 0.075 0.000 2.513 237 S HA 0.790 5.442 4.470 0.020 -0.169 0.299 237 S C -0.850 173.594 174.600 -0.261 0.000 1.087 237 S CA -1.603 56.558 58.200 -0.064 0.000 1.012 237 S CB 2.755 65.917 63.200 -0.064 0.000 1.044 237 S HN 0.793 9.031 8.310 0.064 0.110 0.485 238 V N 3.821 123.538 119.914 -0.328 0.000 2.407 238 V HA 0.573 4.808 4.120 -0.246 -0.263 0.291 238 V C -1.044 174.843 176.094 -0.345 0.000 1.018 238 V CA -1.710 60.423 62.300 -0.279 0.000 0.842 238 V CB 2.021 33.803 31.823 -0.070 0.000 0.996 238 V HN 0.743 8.675 8.190 -0.233 0.118 0.426 239 H N 7.141 126.215 119.070 0.006 0.000 2.539 239 H HA 0.418 5.155 4.556 -0.017 -0.191 0.332 239 H C 0.305 175.616 175.328 -0.028 0.000 1.031 239 H CA -2.248 53.795 56.048 -0.008 0.000 1.206 239 H CB 1.466 31.235 29.762 0.013 0.000 1.446 239 H HN 0.181 8.327 8.280 -0.223 0.000 0.496 240 G N 4.165 112.998 108.800 0.054 0.000 2.610 240 G HA2 -0.335 3.606 3.960 -0.032 0.000 0.136 240 G HA3 -0.335 3.864 3.960 0.018 -0.228 0.136 240 G C -2.000 172.841 174.900 -0.098 0.000 1.070 240 G CA 0.078 45.168 45.100 -0.017 0.000 0.812 240 G HN 0.096 8.289 8.290 0.056 0.131 0.495 241 M N -1.018 118.503 119.600 -0.131 0.000 2.465 241 M HA 0.296 4.674 4.480 -0.170 0.000 0.316 241 M C -2.047 174.110 176.300 -0.240 0.000 1.121 241 M CA -3.558 51.642 55.300 -0.166 0.000 0.934 241 M CB 1.414 33.936 32.600 -0.128 0.000 1.692 241 M HN -0.557 7.669 8.290 -0.107 0.000 0.444 242 P HA -0.075 4.095 4.420 -0.417 0.000 0.269 242 P C -0.082 177.076 177.300 -0.236 0.000 1.205 242 P CA 0.086 63.019 63.100 -0.279 0.000 0.780 242 P CB 0.532 32.149 31.700 -0.138 0.000 0.858 243 F N -0.285 119.649 119.950 -0.027 0.000 2.604 243 F HA -0.086 4.714 4.527 -0.025 -0.287 0.298 243 F C 1.191 176.974 175.800 -0.028 0.000 1.131 243 F CA 1.842 59.826 58.000 -0.026 0.000 1.457 243 F CB 0.029 39.015 39.000 -0.024 0.000 1.095 243 F HN 0.103 8.234 8.300 -0.281 0.000 0.574 244 S N -3.905 111.861 115.700 0.110 0.000 2.503 244 S HA -0.099 4.412 4.470 0.067 0.000 0.215 244 S C 0.144 174.757 174.600 0.021 0.000 1.003 244 S CA -0.421 57.814 58.200 0.059 0.000 0.910 244 S CB -0.027 63.197 63.200 0.041 0.000 0.790 244 S HN -0.418 7.873 8.310 0.065 0.057 0.514 245 A N 2.581 125.399 122.820 -0.003 0.000 2.598 245 A HA -0.163 4.400 4.320 -0.020 -0.255 0.239 245 A C -0.825 176.756 177.584 -0.005 0.000 1.032 245 A CA 1.402 53.428 52.037 -0.019 0.000 0.760 245 A CB 0.592 19.563 19.000 -0.049 0.000 0.946 245 A HN -0.842 7.136 8.150 -0.014 0.163 0.512 246 M N -0.684 118.915 119.600 -0.001 0.000 2.667 246 M HA 0.275 4.756 4.480 0.001 0.000 0.286 246 M C -0.203 176.106 176.300 0.015 0.000 1.270 246 M CA -1.616 53.687 55.300 0.005 0.000 0.826 246 M CB 2.382 34.986 32.600 0.007 0.000 1.743 246 M HN -0.698 7.591 8.290 -0.001 0.000 0.460 247 E N 0.039 120.250 120.200 0.018 0.000 2.197 247 E HA -0.543 3.830 4.350 0.039 0.000 0.205 247 E C 1.438 178.065 176.600 0.045 0.000 1.029 247 E CA 3.891 60.310 56.400 0.033 0.000 0.828 247 E CB -0.240 29.478 29.700 0.030 0.000 0.737 247 E HN 0.455 8.822 8.360 0.011 0.000 0.464 248 N N -1.532 117.189 118.700 0.034 0.000 2.051 248 N HA -0.277 4.491 4.740 0.046 0.000 0.192 248 N C 1.921 177.455 175.510 0.040 0.000 1.049 248 N CA 3.511 56.584 53.050 0.037 0.000 0.845 248 N CB -0.507 37.994 38.487 0.024 0.000 1.031 248 N HN 0.092 8.466 8.380 0.025 0.022 0.425 249 D N 0.250 120.663 120.400 0.023 0.000 2.191 249 D HA -0.393 4.249 4.640 0.003 0.000 0.190 249 D C 2.403 178.725 176.300 0.036 0.000 1.007 249 D CA 3.260 57.268 54.000 0.013 0.000 0.865 249 D CB -0.691 40.106 40.800 -0.005 0.000 0.929 249 D HN -0.022 8.357 8.370 0.016 0.000 0.447 250 V N -0.365 119.584 119.914 0.058 0.000 2.250 250 V HA -0.626 3.539 4.120 0.074 0.000 0.250 250 V C 1.779 177.992 176.094 0.199 0.000 1.060 250 V CA 4.855 67.228 62.300 0.121 0.000 1.030 250 V CB -0.113 31.803 31.823 0.155 0.000 0.643 250 V HN -0.281 7.932 8.190 0.046 0.004 0.445 251 R N -1.535 119.070 120.500 0.176 0.000 2.143 251 R HA -0.514 3.997 4.340 0.285 0.000 0.239 251 R C 1.587 177.989 176.300 0.169 0.000 1.126 251 R CA 3.445 59.668 56.100 0.205 0.000 0.927 251 R CB -0.434 29.952 30.300 0.143 0.000 0.860 251 R HN -0.383 7.892 8.270 0.133 0.075 0.433 252 D N -4.079 116.343 120.400 0.037 0.000 2.263 252 D HA -0.312 4.130 4.640 -0.329 0.000 0.193 252 D C 0.951 177.133 176.300 -0.196 0.000 1.013 252 D CA 3.041 56.941 54.000 -0.166 0.000 0.892 252 D CB -0.083 40.641 40.800 -0.127 0.000 0.909 252 D HN -0.693 7.701 8.370 0.040 0.000 0.449 253 F N -2.451 117.379 119.950 -0.200 0.000 2.053 253 F HA -0.326 4.023 4.527 -0.298 0.000 0.292 253 F C 0.833 176.473 175.800 -0.268 0.000 1.125 253 F CA 3.461 61.247 58.000 -0.355 0.000 1.193 253 F CB 1.027 39.647 39.000 -0.634 0.000 0.996 253 F HN -0.600 7.642 8.300 0.128 0.135 0.470 254 F N -4.613 115.569 119.950 0.387 0.000 2.974 254 F HA 0.125 4.773 4.527 0.202 0.000 0.292 254 F C -1.441 174.523 175.800 0.274 0.000 1.209 254 F CA -2.003 56.182 58.000 0.310 0.000 1.366 254 F CB -1.901 37.350 39.000 0.419 0.000 1.033 254 F HN -0.685 7.772 8.300 0.261 0.000 0.516 255 H N -0.663 118.500 119.070 0.155 0.000 2.864 255 H HA 0.002 4.644 4.556 0.143 0.000 0.281 255 H C 0.293 175.670 175.328 0.082 0.000 1.093 255 H CA -0.378 55.737 56.048 0.111 0.000 1.453 255 H CB -1.267 28.529 29.762 0.057 0.000 1.462 255 H HN -0.603 7.942 8.280 0.602 0.096 0.480 256 G N 5.252 114.040 108.800 -0.021 0.000 2.551 256 G HA2 -0.280 3.626 3.960 -0.089 0.000 0.186 256 G HA3 -0.280 3.546 3.960 -0.222 0.000 0.186 256 G C -1.346 173.556 174.900 0.004 0.000 1.002 256 G CA -0.070 44.971 45.100 -0.098 0.000 0.723 256 G HN 0.278 8.629 8.290 0.102 0.000 0.481 257 L N -0.308 120.969 121.223 0.090 0.000 2.365 257 L HA 0.243 4.620 4.340 0.061 0.000 0.267 257 L C -0.181 176.780 176.870 0.151 0.000 1.033 257 L CA -1.758 53.150 54.840 0.113 0.000 0.802 257 L CB 1.556 43.699 42.059 0.141 0.000 1.267 257 L HN -0.759 7.559 8.230 0.145 0.000 0.457 258 R N 1.659 122.243 120.500 0.140 0.000 2.413 258 R HA -0.180 4.218 4.340 0.096 0.000 0.333 258 R C -1.067 175.352 176.300 0.199 0.000 1.074 258 R CA 0.285 56.466 56.100 0.135 0.000 0.982 258 R CB -0.945 29.413 30.300 0.098 0.000 0.981 258 R HN -0.146 8.413 8.270 0.106 -0.225 0.452 259 V N 4.902 124.888 119.914 0.119 0.000 2.383 259 V HA -0.029 4.056 4.120 -0.057 0.000 0.275 259 V C -0.704 175.364 176.094 -0.044 0.000 1.036 259 V CA -1.176 61.133 62.300 0.016 0.000 0.889 259 V CB 0.188 32.035 31.823 0.041 0.000 0.985 259 V HN -0.125 8.126 8.190 0.101 0.000 0.459 260 D N 8.075 128.392 120.400 -0.138 0.000 2.490 260 D HA 0.090 4.701 4.640 -0.047 0.000 0.244 260 D C -0.729 175.518 176.300 -0.089 0.000 0.979 260 D CA 0.818 54.758 54.000 -0.100 0.000 0.924 260 D CB 2.773 43.499 40.800 -0.124 0.000 1.075 260 D HN -0.014 8.193 8.370 -0.271 0.000 0.488 261 A N -2.774 119.957 122.820 -0.147 0.000 2.612 261 A HA 0.252 4.568 4.320 -0.006 0.000 0.293 261 A C -2.753 174.808 177.584 -0.038 0.000 1.075 261 A CA -0.290 51.727 52.037 -0.033 0.000 0.680 261 A CB 2.628 21.675 19.000 0.080 0.000 1.279 261 A HN -0.581 7.398 8.150 -0.284 0.000 0.411 262 V N 0.616 120.562 119.914 0.053 0.000 2.488 262 V HA 0.256 4.410 4.120 0.057 0.000 0.293 262 V C -1.620 174.546 176.094 0.121 0.000 1.027 262 V CA -0.656 61.684 62.300 0.066 0.000 0.862 262 V CB 2.457 34.300 31.823 0.034 0.000 1.008 262 V HN 0.188 8.419 8.190 0.068 0.000 0.428 263 H N 8.921 127.972 119.070 -0.032 0.000 2.473 263 H HA 0.248 4.716 4.556 -0.146 0.000 0.327 263 H C -1.640 173.633 175.328 -0.090 0.000 1.105 263 H CA -0.939 55.010 56.048 -0.165 0.000 1.280 263 H CB 2.285 31.743 29.762 -0.507 0.000 1.450 263 H HN 0.890 9.208 8.280 0.220 0.094 0.492 264 L N 5.843 126.832 121.223 -0.390 0.000 2.381 264 L HA 0.149 4.364 4.340 -0.208 0.000 0.274 264 L C -1.276 175.345 176.870 -0.416 0.000 0.988 264 L CA -1.001 53.663 54.840 -0.294 0.000 0.824 264 L CB 2.240 44.224 42.059 -0.125 0.000 1.263 264 L HN 0.296 8.290 8.230 -0.394 0.000 0.410 265 L N 4.059 125.110 121.223 -0.287 0.000 2.399 265 L HA 0.215 4.386 4.340 -0.282 0.000 0.266 265 L C -0.483 176.332 176.870 -0.093 0.000 1.114 265 L CA -0.167 54.550 54.840 -0.204 0.000 0.804 265 L CB 0.830 42.824 42.059 -0.109 0.000 1.146 265 L HN 0.079 8.191 8.230 -0.197 0.000 0.451 266 K N -0.511 119.852 120.400 -0.062 0.000 2.372 266 K HA 0.499 4.949 4.320 -0.002 -0.132 0.251 266 K C -1.670 174.936 176.600 0.009 0.000 1.055 266 K CA -1.854 54.421 56.287 -0.020 0.000 0.879 266 K CB 4.035 36.516 32.500 -0.031 0.000 1.384 266 K HN -0.110 8.097 8.250 -0.071 0.000 0.465 267 D N -0.753 119.660 120.400 0.021 0.000 2.592 267 D HA 0.271 4.963 4.640 0.087 0.000 0.259 267 D C 0.960 177.295 176.300 0.057 0.000 1.144 267 D CA -1.383 52.661 54.000 0.074 0.000 1.080 267 D CB 0.321 41.198 40.800 0.129 0.000 1.225 267 D HN -0.141 8.312 8.370 0.000 -0.083 0.619 268 H N -3.219 115.842 119.070 -0.015 0.000 2.353 268 H HA -0.285 4.263 4.556 -0.014 0.000 0.298 268 H C 0.181 175.497 175.328 -0.020 0.000 1.103 268 H CA 2.818 58.857 56.048 -0.016 0.000 1.293 268 H CB -0.325 29.427 29.762 -0.017 0.000 1.372 268 H HN 0.495 9.048 8.280 0.454 0.000 0.501 269 V N -4.372 115.084 119.914 -0.762 0.000 3.602 269 V HA 0.024 3.901 4.120 -0.405 0.000 0.289 269 V C 0.297 176.248 176.094 -0.238 0.000 1.265 269 V CA -1.440 60.544 62.300 -0.526 0.000 1.202 269 V CB -1.768 29.693 31.823 -0.604 0.000 1.012 269 V HN -0.763 6.851 8.190 -1.072 -0.067 0.431 270 G N 1.342 110.053 108.800 -0.150 0.000 2.395 270 G HA2 -0.430 3.549 3.960 -0.054 0.000 0.300 270 G HA3 -0.430 3.488 3.960 -0.070 0.000 0.300 270 G C -0.909 173.950 174.900 -0.068 0.000 0.998 270 G CA 1.051 46.103 45.100 -0.080 0.000 1.046 270 G HN -0.006 7.956 8.290 -0.140 0.244 0.513 271 R N -1.746 118.715 120.500 -0.064 0.000 2.599 271 R HA 0.058 4.389 4.340 -0.014 0.000 0.295 271 R C -1.290 175.040 176.300 0.049 0.000 0.963 271 R CA -1.812 54.275 56.100 -0.021 0.000 0.883 271 R CB 2.991 33.248 30.300 -0.072 0.000 1.171 271 R HN -0.120 8.479 8.270 -0.075 -0.373 0.450 272 N N 4.346 123.099 118.700 0.088 0.000 2.454 272 N HA -0.022 4.903 4.740 0.048 -0.156 0.285 272 N C 0.795 176.426 175.510 0.202 0.000 1.233 272 N CA 0.339 53.446 53.050 0.095 0.000 1.036 272 N CB -1.256 37.264 38.487 0.055 0.000 1.423 272 N HN 0.467 8.895 8.380 0.079 0.000 0.495 273 N N 3.335 122.149 118.700 0.190 0.000 2.043 273 N HA -0.291 4.780 4.740 0.552 0.000 0.193 273 N C 0.149 175.715 175.510 0.094 0.000 1.037 273 N CA 2.024 55.235 53.050 0.269 0.000 0.851 273 N CB 0.395 38.985 38.487 0.172 0.000 1.027 273 N HN -0.194 8.242 8.380 0.120 0.016 0.422 274 G N -1.753 107.071 108.800 0.040 0.000 2.885 274 G HA2 -0.081 3.934 3.960 -0.046 0.000 0.233 274 G HA3 -0.081 3.850 3.960 -0.047 0.000 0.233 274 G C -2.260 172.689 174.900 0.081 0.000 2.964 274 G CA -0.319 44.777 45.100 -0.007 0.000 0.824 274 G HN 0.290 8.616 8.290 0.058 0.000 0.441 275 N N -2.062 116.697 118.700 0.100 0.000 2.521 275 N HA 0.705 5.908 4.740 0.388 -0.230 0.269 275 N C -1.992 173.573 175.510 0.092 0.000 1.079 275 N CA -1.130 52.066 53.050 0.243 0.000 0.980 275 N CB 2.276 40.921 38.487 0.263 0.000 1.667 275 N HN -0.423 7.985 8.380 0.047 0.000 0.498 276 G N -1.870 106.963 108.800 0.055 0.000 2.606 276 G HA2 0.716 4.638 3.960 -0.063 0.000 0.300 276 G HA3 0.716 4.716 3.960 -0.029 -0.057 0.300 276 G C -3.054 171.868 174.900 0.038 0.000 1.360 276 G CA 0.066 45.160 45.100 -0.009 0.000 0.783 276 G HN 0.211 8.517 8.290 0.027 0.000 0.484 277 L N -2.308 118.972 121.223 0.095 0.000 2.409 277 L HA 0.872 5.514 4.340 0.209 -0.177 0.262 277 L C -1.416 175.650 176.870 0.327 0.000 0.992 277 L CA -1.016 53.983 54.840 0.264 0.000 0.817 277 L CB 4.548 46.870 42.059 0.439 0.000 1.350 277 L HN 0.626 8.761 8.230 0.042 0.120 0.411 278 V N -0.869 119.189 119.914 0.240 0.000 2.680 278 V HA 0.407 4.507 4.120 -0.034 0.000 0.309 278 V C -1.766 174.105 176.094 -0.371 0.000 1.052 278 V CA -1.642 60.601 62.300 -0.095 0.000 0.908 278 V CB 3.022 34.634 31.823 -0.351 0.000 1.001 278 V HN 0.806 9.136 8.190 0.233 0.000 0.431 279 K N 5.647 125.623 120.400 -0.706 0.000 2.535 279 K HA 0.575 4.539 4.320 -0.961 -0.221 0.253 279 K C -1.719 174.409 176.600 -0.787 0.000 0.953 279 K CA -2.057 53.655 56.287 -0.959 0.000 0.863 279 K CB 2.602 34.312 32.500 -1.316 0.000 1.111 279 K HN 0.001 7.909 8.250 -0.569 0.000 0.431 280 F N 4.490 124.227 119.950 -0.355 0.000 2.421 280 F HA 0.239 4.666 4.527 -0.166 0.000 0.337 280 F C 0.279 175.973 175.800 -0.176 0.000 1.105 280 F CA -0.772 57.103 58.000 -0.207 0.000 1.049 280 F CB 0.993 39.899 39.000 -0.157 0.000 1.139 280 F HN -0.426 7.889 8.300 0.024 0.000 0.479 281 L N 1.547 122.794 121.223 0.039 0.000 1.963 281 L HA -0.387 3.936 4.340 -0.028 0.000 0.220 281 L C 0.550 177.435 176.870 0.026 0.000 1.076 281 L CA 2.841 57.687 54.840 0.009 0.000 0.772 281 L CB -0.066 42.002 42.059 0.014 0.000 0.892 281 L HN 0.276 8.533 8.230 0.045 0.000 0.435 282 S N -4.925 110.800 115.700 0.042 0.000 2.651 282 S HA 0.223 4.699 4.470 0.010 0.000 0.291 282 S C -1.324 173.282 174.600 0.011 0.000 1.141 282 S CA -1.592 56.619 58.200 0.019 0.000 1.027 282 S CB 1.503 64.707 63.200 0.007 0.000 1.043 282 S HN -0.442 7.905 8.310 0.061 0.000 0.530 283 P HA -0.068 4.339 4.420 -0.022 0.000 0.216 283 P C 1.222 178.497 177.300 -0.041 0.000 1.156 283 P CA 2.352 65.436 63.100 -0.027 0.000 0.855 283 P CB 0.345 32.026 31.700 -0.031 0.000 0.786 284 Q N -3.772 115.998 119.800 -0.051 0.000 2.315 284 Q HA -0.384 3.913 4.340 -0.071 0.000 0.213 284 Q C 1.361 177.359 176.000 -0.002 0.000 0.994 284 Q CA 3.098 58.877 55.803 -0.040 0.000 0.906 284 Q CB -0.840 27.871 28.738 -0.046 0.000 0.918 284 Q HN 0.402 8.639 8.270 -0.055 0.000 0.427 285 D N -3.050 117.318 120.400 -0.053 0.000 2.106 285 D HA -0.090 4.515 4.640 -0.058 0.000 0.203 285 D C 2.323 178.447 176.300 -0.294 0.000 0.977 285 D CA 2.969 56.900 54.000 -0.115 0.000 0.844 285 D CB -0.166 40.587 40.800 -0.079 0.000 1.002 285 D HN -0.627 7.657 8.370 -0.051 0.055 0.461 286 T N 2.710 116.950 114.554 -0.522 0.000 2.699 286 T HA -0.319 3.169 4.350 -1.437 0.000 0.268 286 T C 1.252 175.782 174.700 -0.284 0.000 1.036 286 T CA 3.643 65.270 62.100 -0.788 0.000 1.147 286 T CB -0.233 68.270 68.868 -0.608 0.000 0.862 286 T HN -0.755 7.249 8.240 -0.393 0.000 0.446 287 F N 1.001 120.811 119.950 -0.233 0.000 2.135 287 F HA -0.474 3.994 4.527 -0.099 0.000 0.300 287 F C 1.365 177.109 175.800 -0.095 0.000 1.074 287 F CA 3.339 61.265 58.000 -0.124 0.000 1.262 287 F CB -0.057 38.891 39.000 -0.087 0.000 1.013 287 F HN -0.006 8.325 8.300 0.060 0.005 0.489 288 E N -2.564 117.591 120.200 -0.075 0.000 2.047 288 E HA -0.349 3.917 4.350 -0.139 0.000 0.191 288 E C 2.591 179.149 176.600 -0.071 0.000 0.987 288 E CA 2.497 58.839 56.400 -0.097 0.000 0.799 288 E CB -0.770 28.910 29.700 -0.033 0.000 0.752 288 E HN -0.233 7.974 8.360 -0.028 0.136 0.449 289 A N 0.422 123.224 122.820 -0.031 0.000 1.917 289 A HA -0.319 4.281 4.320 0.467 0.000 0.219 289 A C 2.290 179.964 177.584 0.151 0.000 1.182 289 A CA 2.974 55.145 52.037 0.223 0.000 0.633 289 A CB -0.971 18.065 19.000 0.060 0.000 0.819 289 A HN 0.082 8.052 8.150 -0.158 0.086 0.448 290 L N -3.414 117.788 121.223 -0.035 0.000 2.129 290 L HA -0.388 3.962 4.340 0.015 0.000 0.212 290 L C 2.516 179.340 176.870 -0.077 0.000 1.087 290 L CA 2.479 57.280 54.840 -0.065 0.000 0.757 290 L CB -0.525 41.427 42.059 -0.179 0.000 0.896 290 L HN -0.395 7.757 8.230 -0.116 0.008 0.434 291 K N -3.008 117.317 120.400 -0.126 0.000 2.296 291 K HA -0.097 4.151 4.320 -0.120 0.000 0.200 291 K C 0.993 177.579 176.600 -0.023 0.000 1.048 291 K CA 1.598 57.821 56.287 -0.108 0.000 0.966 291 K CB -0.157 32.253 32.500 -0.150 0.000 0.754 291 K HN -0.126 7.873 8.250 -0.160 0.155 0.466 292 R N -2.489 118.040 120.500 0.049 0.000 2.449 292 R HA 0.008 4.360 4.340 0.021 0.000 0.262 292 R C -1.227 175.219 176.300 0.243 0.000 1.006 292 R CA -0.704 55.455 56.100 0.097 0.000 1.104 292 R CB -0.662 29.638 30.300 -0.001 0.000 1.206 292 R HN -0.169 7.963 8.270 0.077 0.185 0.538 293 N N -1.277 117.512 118.700 0.149 0.000 2.530 293 N HA -0.154 4.691 4.740 0.175 0.000 0.273 293 N C -0.075 175.491 175.510 0.093 0.000 1.173 293 N CA 0.806 53.934 53.050 0.129 0.000 0.967 293 N CB 0.646 39.175 38.487 0.070 0.000 1.109 293 N HN -0.847 7.477 8.380 0.083 0.107 0.453 294 R N -2.461 118.090 120.500 0.086 0.000 3.267 294 R HA -0.444 4.049 4.340 0.046 -0.126 0.254 294 R C -1.471 174.875 176.300 0.076 0.000 0.993 294 R CA 1.064 57.187 56.100 0.038 0.000 0.670 294 R CB -3.217 27.060 30.300 -0.038 0.000 1.125 294 R HN 0.440 8.765 8.270 0.092 0.000 0.434 295 M N -2.158 117.557 119.600 0.192 0.000 2.792 295 M HA 0.141 4.718 4.480 0.161 0.000 0.294 295 M C -1.885 174.607 176.300 0.322 0.000 1.215 295 M CA -1.390 54.047 55.300 0.229 0.000 0.883 295 M CB 3.248 35.995 32.600 0.246 0.000 1.620 295 M HN -0.638 7.782 8.290 0.216 0.000 0.511 296 L N 0.112 121.483 121.223 0.247 0.000 2.265 296 L HA 0.072 4.507 4.340 0.159 0.000 0.288 296 L C -1.381 175.553 176.870 0.107 0.000 1.058 296 L CA -0.017 54.920 54.840 0.162 0.000 0.809 296 L CB 0.904 43.025 42.059 0.104 0.000 1.179 296 L HN 0.061 8.401 8.230 0.183 0.000 0.429 297 M N 7.698 127.321 119.600 0.038 0.000 2.124 297 M HA 0.339 4.854 4.480 0.059 0.000 0.280 297 M C -0.604 175.661 176.300 -0.058 0.000 0.954 297 M CA -0.671 54.645 55.300 0.027 0.000 0.958 297 M CB 2.509 35.128 32.600 0.033 0.000 1.611 297 M HN 0.676 8.846 8.290 -0.026 0.104 0.449 298 I N 4.680 125.219 120.570 -0.052 0.000 6.697 298 I HA -0.557 3.579 4.170 -0.058 0.000 0.126 298 I C -0.957 175.096 176.117 -0.106 0.000 1.764 298 I CA 1.067 62.325 61.300 -0.070 0.000 2.245 298 I CB -2.067 35.892 38.000 -0.068 0.000 3.404 298 I HN 0.783 8.976 8.210 -0.030 0.000 0.228 299 Q N -7.264 112.459 119.800 -0.128 0.000 2.494 299 Q HA -0.381 3.835 4.340 -0.206 0.000 0.266 299 Q C -1.024 174.815 176.000 -0.268 0.000 1.053 299 Q CA 1.107 56.799 55.803 -0.184 0.000 1.029 299 Q CB -1.319 27.341 28.738 -0.130 0.000 1.423 299 Q HN 0.377 8.581 8.270 -0.107 0.002 0.516 300 R N -2.901 117.437 120.500 -0.270 0.000 2.574 300 R HA 0.302 4.438 4.340 -0.341 0.000 0.288 300 R C -1.613 174.556 176.300 -0.218 0.000 1.004 300 R CA -1.964 53.971 56.100 -0.277 0.000 0.895 300 R CB 2.415 32.594 30.300 -0.201 0.000 1.191 300 R HN -0.179 7.797 8.270 -0.204 0.171 0.444 301 Y N 2.157 122.429 120.300 -0.047 0.000 2.393 301 Y HA 0.522 5.315 4.550 -0.011 -0.251 0.338 301 Y C 0.701 176.571 175.900 -0.050 0.000 1.029 301 Y CA -0.801 57.282 58.100 -0.028 0.000 1.239 301 Y CB -0.014 38.439 38.460 -0.012 0.000 1.170 301 Y HN 0.361 8.524 8.280 -0.195 0.000 0.515 302 V N -2.780 117.198 119.914 0.107 0.000 2.539 302 V HA 0.436 4.762 4.120 -0.039 -0.230 0.292 302 V C -1.020 175.085 176.094 0.019 0.000 1.045 302 V CA -1.897 60.383 62.300 -0.033 0.000 0.945 302 V CB 2.034 33.686 31.823 -0.286 0.000 0.993 302 V HN -0.033 8.256 8.190 0.166 0.000 0.464 303 E N 6.105 126.312 120.200 0.011 0.000 2.101 303 E HA 0.294 4.675 4.350 0.052 0.000 0.260 303 E C -1.290 175.312 176.600 0.003 0.000 0.897 303 E CA -1.766 54.658 56.400 0.040 0.000 0.744 303 E CB 1.720 31.480 29.700 0.100 0.000 1.140 303 E HN 0.296 8.539 8.360 -0.006 0.114 0.419 304 V N 8.965 128.911 119.914 0.054 0.000 2.368 304 V HA 0.230 4.550 4.120 0.058 -0.165 0.266 304 V C -0.621 175.512 176.094 0.065 0.000 1.045 304 V CA 0.063 62.416 62.300 0.088 0.000 0.899 304 V CB 0.390 32.342 31.823 0.215 0.000 1.006 304 V HN 0.339 8.574 8.190 0.076 0.000 0.470 305 S N 8.375 124.101 115.700 0.044 0.000 2.536 305 S HA 0.479 4.982 4.470 0.055 0.000 0.271 305 S C -2.704 171.939 174.600 0.071 0.000 1.134 305 S CA -2.604 55.631 58.200 0.058 0.000 0.897 305 S CB 1.504 64.746 63.200 0.071 0.000 1.094 305 S HN 0.431 8.748 8.310 0.011 0.000 0.473 306 P HA -0.145 4.340 4.420 0.108 0.000 0.267 306 P C -1.181 176.190 177.300 0.119 0.000 1.195 306 P CA 0.719 63.878 63.100 0.098 0.000 0.773 306 P CB 0.139 31.891 31.700 0.086 0.000 0.837 307 A N 0.435 123.345 122.820 0.151 0.000 2.437 307 A HA 0.337 4.750 4.320 0.156 0.000 0.288 307 A C -2.222 175.447 177.584 0.142 0.000 1.201 307 A CA -1.276 50.865 52.037 0.174 0.000 0.795 307 A CB 3.544 22.696 19.000 0.253 0.000 1.359 307 A HN 0.626 8.799 8.150 0.164 0.075 0.435 308 T N -3.321 111.311 114.554 0.130 0.000 2.829 308 T HA 0.218 4.582 4.350 0.024 0.000 0.280 308 T C 0.754 175.480 174.700 0.044 0.000 0.999 308 T CA -1.415 60.721 62.100 0.061 0.000 0.983 308 T CB 3.023 71.923 68.868 0.052 0.000 0.968 308 T HN -0.189 8.146 8.240 0.159 0.000 0.446 309 E N 6.131 126.275 120.200 -0.093 0.000 2.164 309 E HA -0.566 3.586 4.350 -0.330 0.000 0.206 309 E C 1.637 178.257 176.600 0.034 0.000 1.032 309 E CA 4.186 60.489 56.400 -0.163 0.000 0.832 309 E CB -0.015 29.545 29.700 -0.234 0.000 0.742 309 E HN 0.784 9.066 8.360 -0.129 0.000 0.460 310 R N -2.602 117.918 120.500 0.034 0.000 2.094 310 R HA -0.384 3.985 4.340 0.049 0.000 0.239 310 R C 2.547 178.911 176.300 0.106 0.000 1.137 310 R CA 3.526 59.662 56.100 0.059 0.000 0.943 310 R CB -0.655 29.670 30.300 0.042 0.000 0.850 310 R HN 0.168 8.434 8.270 0.006 0.008 0.433 311 Q N -1.191 118.689 119.800 0.134 0.000 2.061 311 Q HA -0.361 4.052 4.340 0.121 0.000 0.204 311 Q C 2.226 178.357 176.000 0.218 0.000 0.984 311 Q CA 2.913 58.813 55.803 0.163 0.000 0.846 311 Q CB -0.377 28.472 28.738 0.185 0.000 0.902 311 Q HN -0.152 8.114 8.270 0.119 0.076 0.421 312 W N 0.395 121.753 121.300 0.096 0.000 2.321 312 W HA -0.396 4.380 4.660 0.193 0.000 0.306 312 W C 1.754 178.318 176.519 0.074 0.000 1.217 312 W CA 3.695 61.121 57.345 0.136 0.000 1.257 312 W CB 0.224 29.800 29.460 0.193 0.000 1.145 312 W HN -0.424 7.994 8.180 0.396 0.000 0.509 313 V N -1.726 118.307 119.914 0.199 0.000 2.244 313 V HA -0.633 3.515 4.120 0.047 0.000 0.244 313 V C 2.542 178.643 176.094 0.010 0.000 1.042 313 V CA 3.622 65.968 62.300 0.077 0.000 1.006 313 V CB -0.274 31.604 31.823 0.092 0.000 0.641 313 V HN -0.294 8.051 8.190 0.266 0.004 0.446 314 A N -0.279 122.567 122.820 0.043 0.000 1.884 314 A HA -0.374 3.963 4.320 0.028 0.000 0.219 314 A C 1.619 179.221 177.584 0.030 0.000 1.197 314 A CA 2.890 54.948 52.037 0.035 0.000 0.637 314 A CB -0.640 18.388 19.000 0.047 0.000 0.827 314 A HN 0.031 8.221 8.150 0.068 0.000 0.450 315 A N -3.876 118.968 122.820 0.040 0.000 1.927 315 A HA -0.221 4.135 4.320 0.061 0.000 0.220 315 A C 0.684 178.351 177.584 0.138 0.000 1.185 315 A CA 1.449 53.530 52.037 0.073 0.000 0.639 315 A CB 0.402 19.465 19.000 0.106 0.000 0.820 315 A HN 0.153 8.228 8.150 0.053 0.106 0.451 316 G N -4.098 104.693 108.800 -0.016 0.000 2.414 316 G HA2 -0.134 3.818 3.960 -0.068 0.000 0.191 316 G HA3 -0.134 3.887 3.960 0.102 0.000 0.191 316 G C -0.768 173.785 174.900 -0.579 0.000 1.082 316 G CA -0.675 44.376 45.100 -0.082 0.000 0.785 316 G HN -0.496 7.612 8.290 -0.132 0.103 0.484 317 G N -2.712 105.644 108.800 -0.740 0.000 2.531 317 G HA2 0.127 3.344 3.960 -1.237 0.000 0.281 317 G HA3 0.127 3.231 3.960 -1.524 -0.058 0.281 317 G C -2.021 172.800 174.900 -0.131 0.000 1.382 317 G CA -1.691 42.853 45.100 -0.927 0.000 1.045 317 G HN -0.476 7.506 8.290 -0.512 0.000 0.533 318 H N -1.824 117.297 119.070 0.085 0.000 3.151 318 H HA 0.141 4.773 4.556 0.128 0.000 0.333 318 H C -1.834 173.645 175.328 0.252 0.000 1.093 318 H CA -0.381 55.754 56.048 0.145 0.000 1.342 318 H CB 1.697 31.481 29.762 0.035 0.000 1.983 318 H HN -0.193 8.342 8.280 0.425 0.000 0.503 319 I N 3.128 123.611 120.570 -0.144 0.000 2.913 319 I HA 0.309 4.540 4.170 0.102 0.000 0.302 319 I C -1.236 174.792 176.117 -0.148 0.000 1.246 319 I CA -1.327 59.962 61.300 -0.019 0.000 1.010 319 I CB 3.585 41.625 38.000 0.067 0.000 1.259 319 I HN 0.088 8.028 8.210 -0.451 0.000 0.434 320 T N 0.200 114.737 114.554 -0.028 0.000 2.762 320 T HA 0.230 4.549 4.350 -0.052 0.000 0.303 320 T C 0.362 175.051 174.700 -0.018 0.000 0.977 320 T CA -0.390 61.699 62.100 -0.018 0.000 0.961 320 T CB 0.598 69.487 68.868 0.035 0.000 0.944 320 T HN -0.040 8.215 8.240 0.025 0.000 0.481 321 S N 6.074 121.755 115.700 -0.033 0.000 2.351 321 S HA -0.127 4.327 4.470 -0.027 0.000 0.220 321 S C -0.183 174.410 174.600 -0.012 0.000 1.035 321 S CA 1.774 59.960 58.200 -0.025 0.000 1.031 321 S CB 0.473 63.656 63.200 -0.028 0.000 0.928 321 S HN 0.532 8.812 8.310 -0.049 0.000 0.433 322 G N -0.230 108.567 108.800 -0.006 0.000 4.193 322 G HA2 0.118 4.079 3.960 0.002 0.000 0.265 322 G HA3 0.118 4.077 3.960 -0.002 0.000 0.265 322 G C -2.898 172.005 174.900 0.005 0.000 3.257 322 G CA -0.471 44.629 45.100 -0.000 0.000 0.596 322 G HN -0.335 7.951 8.290 -0.007 0.000 0.281 323 P HA -0.099 4.332 4.420 0.018 0.000 0.247 323 P C -1.064 176.244 177.300 0.012 0.000 1.147 323 P CA 0.288 63.398 63.100 0.016 0.000 0.964 323 P CB 0.301 32.015 31.700 0.023 0.000 0.944 324 S N 2.231 117.937 115.700 0.010 0.000 2.578 324 S HA 0.176 4.651 4.470 0.008 0.000 0.301 324 S C -0.016 174.589 174.600 0.009 0.000 1.091 324 S CA -0.509 57.695 58.200 0.008 0.000 1.032 324 S CB 1.545 64.748 63.200 0.005 0.000 1.064 324 S HN -0.027 8.289 8.310 0.010 0.000 0.508 325 S N 0.000 115.705 115.700 0.008 0.000 2.498 325 S HA 0.000 4.475 4.470 0.009 0.000 0.327 325 S CA 0.000 58.205 58.200 0.008 0.000 1.107 325 S CB 0.000 63.204 63.200 0.006 0.000 0.593 325 S HN 0.000 8.314 8.310 0.007 0.000 0.517