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 2jpb_1_A DATA FIRST_RESID 136 DATA SEQUENCE AVIAFGKFKL NLGTREMFRE DEPMPLTSGE FAVLKALVSH PREPLSRDKL DATA SEQUENCE MNLARGREYS AMERSIDVQI SRLRRMVEED PAHPRYIQTV WGLGYVFVPD DATA SEQUENCE GSKA 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 136 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 136 A C 0.000 177.552 177.584 -0.053 0.000 1.274 136 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 136 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 137 V N -1.953 117.929 119.914 -0.054 0.000 3.625 137 V HA -0.129 3.947 4.120 -0.074 0.000 0.302 137 V C -1.257 174.779 176.094 -0.096 0.000 1.112 137 V CA 0.583 62.841 62.300 -0.070 0.000 1.173 137 V CB 0.502 32.291 31.823 -0.057 0.000 1.096 137 V HN -0.049 8.115 8.190 -0.043 0.000 0.486 138 I N 1.834 122.337 120.570 -0.112 0.000 2.476 138 I HA 0.196 4.228 4.170 -0.230 0.000 0.281 138 I C -1.967 174.034 176.117 -0.193 0.000 1.040 138 I CA -0.464 60.724 61.300 -0.186 0.000 1.094 138 I CB 1.741 39.654 38.000 -0.145 0.000 1.219 138 I HN 0.375 8.393 8.210 -0.096 0.134 0.450 139 A N 6.109 128.759 122.820 -0.283 0.000 2.355 139 A HA 0.222 4.593 4.320 0.085 0.000 0.324 139 A C -1.852 175.549 177.584 -0.304 0.000 1.117 139 A CA -1.003 50.958 52.037 -0.127 0.000 0.785 139 A CB 2.523 21.490 19.000 -0.055 0.000 1.254 139 A HN -0.117 7.854 8.150 -0.297 0.000 0.453 140 F N 0.398 120.332 119.950 -0.027 0.000 2.712 140 F HA 0.256 4.793 4.527 0.016 0.000 0.367 140 F C 1.127 176.935 175.800 0.013 0.000 1.132 140 F CA -1.812 56.205 58.000 0.028 0.000 1.066 140 F CB 2.340 41.448 39.000 0.180 0.000 1.416 140 F HN 0.635 9.121 8.300 0.531 0.132 0.515 141 G N -0.219 108.723 108.800 0.236 0.000 2.485 141 G HA2 -0.269 3.733 3.960 0.069 0.000 0.221 141 G HA3 -0.269 3.743 3.960 0.086 0.000 0.221 141 G C 0.154 175.039 174.900 -0.026 0.000 1.115 141 G CA 1.870 47.021 45.100 0.085 0.000 0.751 141 G HN 0.418 8.914 8.290 0.344 0.000 0.567 142 K N -3.118 117.192 120.400 -0.151 0.000 2.585 142 K HA 0.055 4.277 4.320 -0.163 0.000 0.198 142 K C -0.907 175.523 176.600 -0.283 0.000 1.403 142 K CA -0.036 56.053 56.287 -0.330 0.000 1.021 142 K CB 1.523 33.667 32.500 -0.593 0.000 1.558 142 K HN -0.593 7.571 8.250 -0.102 0.025 0.524 143 F N -1.848 118.102 119.950 0.000 0.000 2.496 143 F HA 0.087 4.649 4.527 -0.115 -0.104 0.344 143 F C 0.143 175.962 175.800 0.032 0.000 1.155 143 F CA 0.340 58.270 58.000 -0.117 0.000 1.302 143 F CB 0.474 39.128 39.000 -0.577 0.000 1.159 143 F HN -0.568 7.286 8.300 -0.743 0.000 0.595 144 K N -1.131 119.256 120.400 -0.023 0.000 2.513 144 K HA 0.376 4.688 4.320 -0.013 0.000 0.251 144 K C -2.321 173.958 176.600 -0.536 0.000 0.939 144 K CA -0.454 55.638 56.287 -0.324 0.000 0.793 144 K CB 4.153 36.255 32.500 -0.663 0.000 1.241 144 K HN 0.976 9.068 8.250 -0.115 0.089 0.431 145 L N 2.684 123.751 121.223 -0.260 0.000 2.424 145 L HA 0.386 4.667 4.340 -0.315 -0.129 0.258 145 L C -2.821 173.956 176.870 -0.155 0.000 0.995 145 L CA -0.485 54.236 54.840 -0.197 0.000 0.821 145 L CB 3.941 45.998 42.059 -0.004 0.000 1.383 145 L HN 0.749 8.800 8.230 -0.128 0.102 0.410 146 N N 2.215 120.828 118.700 -0.145 0.000 2.648 146 N HA 0.097 4.773 4.740 -0.106 0.000 0.272 146 N C -0.703 174.678 175.510 -0.215 0.000 1.118 146 N CA -0.127 52.849 53.050 -0.124 0.000 0.973 146 N CB 1.197 39.647 38.487 -0.062 0.000 1.565 146 N HN -0.117 8.168 8.380 -0.158 0.000 0.542 147 L N 4.238 125.321 121.223 -0.233 0.000 2.095 147 L HA 0.018 3.810 4.340 -0.913 0.000 0.204 147 L C 1.583 178.240 176.870 -0.355 0.000 1.080 147 L CA 2.394 56.956 54.840 -0.463 0.000 0.759 147 L CB 0.043 42.040 42.059 -0.103 0.000 0.914 147 L HN 0.451 8.598 8.230 -0.139 0.000 0.439 148 G N -2.431 106.280 108.800 -0.148 0.000 2.475 148 G HA2 -0.236 3.697 3.960 -0.045 0.000 0.220 148 G HA3 -0.236 3.694 3.960 -0.049 0.000 0.220 148 G C 0.304 175.148 174.900 -0.094 0.000 1.125 148 G CA 2.102 47.154 45.100 -0.081 0.000 0.755 148 G HN 0.165 8.447 8.290 -0.106 -0.055 0.565 149 T N -0.246 114.236 114.554 -0.119 0.000 3.003 149 T HA 0.101 4.414 4.350 -0.062 0.000 0.261 149 T C -0.708 173.914 174.700 -0.130 0.000 1.003 149 T CA -1.086 60.965 62.100 -0.081 0.000 0.917 149 T CB 1.210 70.067 68.868 -0.018 0.000 1.084 149 T HN -0.588 7.726 8.240 -0.138 -0.157 0.522 150 R N 1.009 121.340 120.500 -0.282 0.000 3.251 150 R HA -0.445 3.606 4.340 -0.599 -0.071 0.249 150 R C -1.963 174.253 176.300 -0.141 0.000 0.949 150 R CA 1.545 57.418 56.100 -0.379 0.000 0.645 150 R CB -1.823 28.250 30.300 -0.378 0.000 1.065 150 R HN 0.083 7.908 8.270 -0.350 0.235 0.452 151 E N -2.830 117.337 120.200 -0.055 0.000 2.283 151 E HA 0.314 4.720 4.350 0.094 0.000 0.258 151 E C -1.833 174.845 176.600 0.130 0.000 0.893 151 E CA -0.817 55.656 56.400 0.121 0.000 0.798 151 E CB 3.277 33.112 29.700 0.226 0.000 1.242 151 E HN -0.244 8.063 8.360 -0.088 0.000 0.414 152 M N 6.352 126.015 119.600 0.104 0.000 2.456 152 M HA 0.727 5.055 4.480 -0.519 -0.159 0.324 152 M C -2.524 173.845 176.300 0.116 0.000 1.124 152 M CA -0.740 54.483 55.300 -0.128 0.000 0.959 152 M CB 3.801 36.349 32.600 -0.086 0.000 1.692 152 M HN -0.104 8.267 8.290 0.135 0.000 0.444 153 F N -1.819 118.159 119.950 0.047 0.000 2.693 153 F HA 0.822 5.482 4.527 0.040 -0.109 0.309 153 F C -2.617 173.228 175.800 0.075 0.000 1.129 153 F CA -1.834 56.194 58.000 0.047 0.000 0.948 153 F CB 3.180 42.197 39.000 0.028 0.000 1.315 153 F HN 1.191 8.831 8.300 -0.896 0.122 0.447 154 R N 1.199 121.836 120.500 0.228 0.000 2.352 154 R HA 0.217 4.734 4.340 0.093 -0.120 0.304 154 R C -0.069 176.280 176.300 0.083 0.000 1.104 154 R CA -0.487 55.691 56.100 0.131 0.000 0.991 154 R CB 1.696 32.098 30.300 0.171 0.000 1.140 154 R HN 0.222 8.631 8.270 0.231 0.000 0.540 155 E N 4.041 124.287 120.200 0.076 0.000 4.280 155 E HA -0.329 4.034 4.350 0.021 0.000 0.363 155 E C -1.649 175.002 176.600 0.085 0.000 0.588 155 E CA 2.274 58.700 56.400 0.045 0.000 1.520 155 E CB -0.335 29.363 29.700 -0.005 0.000 1.861 155 E HN 0.298 8.717 8.360 0.097 0.000 0.402 156 D N -5.179 115.304 120.400 0.139 0.000 3.877 156 D HA -0.128 4.523 4.640 0.017 0.000 0.447 156 D C -1.277 175.051 176.300 0.046 0.000 0.389 156 D CA 0.291 54.322 54.000 0.052 0.000 0.865 156 D CB -0.133 40.665 40.800 -0.003 0.000 1.491 156 D HN -0.220 8.164 8.370 0.200 0.106 0.192 157 E N 2.204 122.461 120.200 0.094 0.000 2.757 157 E HA -0.006 4.370 4.350 0.044 0.000 0.238 157 E C -2.126 174.563 176.600 0.147 0.000 1.057 157 E CA -0.249 56.205 56.400 0.089 0.000 0.952 157 E CB 0.220 29.972 29.700 0.086 0.000 0.934 157 E HN -0.360 8.056 8.360 0.094 0.000 0.518 158 P HA -0.006 4.529 4.420 0.191 0.000 0.282 158 P C -1.047 176.319 177.300 0.111 0.000 1.274 158 P CA -0.165 62.989 63.100 0.089 0.000 0.770 158 P CB 0.589 32.273 31.700 -0.027 0.000 0.867 159 M N 4.316 124.014 119.600 0.163 0.000 2.197 159 M HA 0.450 4.977 4.480 0.078 0.000 0.301 159 M C -2.570 173.784 176.300 0.091 0.000 0.987 159 M CA -2.471 52.891 55.300 0.105 0.000 0.921 159 M CB 2.404 35.059 32.600 0.092 0.000 1.569 159 M HN 0.938 9.284 8.290 0.262 0.101 0.431 160 P HA 0.153 4.605 4.420 0.054 0.000 0.276 160 P C -1.304 176.027 177.300 0.053 0.000 1.230 160 P CA -0.736 62.397 63.100 0.054 0.000 0.776 160 P CB 0.420 32.148 31.700 0.047 0.000 0.888 161 L N 4.813 126.066 121.223 0.050 0.000 2.337 161 L HA 0.348 4.730 4.340 0.069 0.000 0.269 161 L C -0.328 176.612 176.870 0.118 0.000 1.018 161 L CA -1.434 53.449 54.840 0.072 0.000 0.876 161 L CB 0.196 42.290 42.059 0.058 0.000 1.236 161 L HN 0.430 8.681 8.230 0.035 0.000 0.436 162 T N 3.475 118.091 114.554 0.105 0.000 2.788 162 T HA -0.241 4.186 4.350 0.128 0.000 0.333 162 T C 1.399 176.192 174.700 0.154 0.000 1.090 162 T CA 0.700 62.871 62.100 0.119 0.000 1.094 162 T CB 1.006 69.926 68.868 0.086 0.000 0.999 162 T HN 0.123 8.411 8.240 0.080 0.000 0.549 163 S N 3.272 119.056 115.700 0.140 0.000 2.359 163 S HA -0.383 4.213 4.470 0.209 0.000 0.223 163 S C 2.242 176.805 174.600 -0.062 0.000 1.039 163 S CA 4.753 63.003 58.200 0.083 0.000 1.042 163 S CB -0.243 62.987 63.200 0.050 0.000 0.915 163 S HN 0.403 8.803 8.310 0.150 0.000 0.439 164 G N -0.440 108.296 108.800 -0.107 0.000 2.514 164 G HA2 -0.393 3.450 3.960 -0.194 0.000 0.217 164 G HA3 -0.393 3.477 3.960 -0.149 0.000 0.217 164 G C 0.757 175.602 174.900 -0.091 0.000 1.198 164 G CA 2.077 47.090 45.100 -0.145 0.000 0.780 164 G HN 0.518 8.743 8.290 -0.108 0.000 0.565 165 E N 2.046 122.233 120.200 -0.022 0.000 2.005 165 E HA -0.467 3.867 4.350 -0.026 0.000 0.198 165 E C 1.783 178.417 176.600 0.058 0.000 1.010 165 E CA 2.881 59.288 56.400 0.011 0.000 0.825 165 E CB -0.365 29.360 29.700 0.043 0.000 0.769 165 E HN -0.578 7.781 8.360 -0.001 0.000 0.456 166 F N 0.893 120.817 119.950 -0.044 0.000 2.063 166 F HA -0.510 3.989 4.527 -0.046 0.000 0.298 166 F C 1.312 177.074 175.800 -0.063 0.000 1.109 166 F CA 2.152 60.125 58.000 -0.045 0.000 1.212 166 F CB -0.721 38.263 39.000 -0.028 0.000 0.973 166 F HN 0.391 8.740 8.300 0.246 0.099 0.480 167 A N -0.364 122.136 122.820 -0.533 0.000 1.883 167 A HA -0.412 3.292 4.320 -1.027 0.000 0.217 167 A C 2.176 179.567 177.584 -0.323 0.000 1.186 167 A CA 3.295 54.949 52.037 -0.638 0.000 0.624 167 A CB -0.791 17.940 19.000 -0.448 0.000 0.822 167 A HN 0.858 8.687 8.150 -0.318 0.131 0.444 168 V N 0.141 119.936 119.914 -0.198 0.000 2.220 168 V HA -0.431 3.595 4.120 -0.157 0.000 0.246 168 V C 2.401 178.423 176.094 -0.120 0.000 1.049 168 V CA 4.533 66.744 62.300 -0.149 0.000 1.003 168 V CB -0.420 31.325 31.823 -0.131 0.000 0.634 168 V HN 0.257 8.151 8.190 -0.168 0.195 0.444 169 L N -0.732 120.453 121.223 -0.065 0.000 1.971 169 L HA -0.472 3.846 4.340 -0.036 0.000 0.215 169 L C 1.822 178.638 176.870 -0.091 0.000 1.072 169 L CA 3.809 58.628 54.840 -0.036 0.000 0.758 169 L CB -0.200 41.880 42.059 0.034 0.000 0.889 169 L HN 0.250 8.460 8.230 -0.034 0.000 0.433 170 K N -0.960 119.414 120.400 -0.044 0.000 2.107 170 K HA -0.527 3.782 4.320 -0.019 0.000 0.211 170 K C 2.188 178.680 176.600 -0.179 0.000 1.049 170 K CA 3.196 59.440 56.287 -0.073 0.000 0.927 170 K CB -0.227 32.196 32.500 -0.127 0.000 0.714 170 K HN 0.638 8.781 8.250 0.029 0.124 0.452 171 A N -1.787 120.924 122.820 -0.181 0.000 1.892 171 A HA -0.322 3.890 4.320 -0.180 0.000 0.218 171 A C 2.247 179.747 177.584 -0.141 0.000 1.188 171 A CA 3.054 54.999 52.037 -0.153 0.000 0.631 171 A CB -0.700 18.238 19.000 -0.104 0.000 0.822 171 A HN -0.057 7.892 8.150 -0.185 0.090 0.447 172 L N -2.368 118.776 121.223 -0.132 0.000 2.093 172 L HA -0.299 4.043 4.340 0.004 0.000 0.208 172 L C 2.653 179.292 176.870 -0.385 0.000 1.085 172 L CA 2.763 57.528 54.840 -0.125 0.000 0.755 172 L CB 0.090 42.150 42.059 0.000 0.000 0.904 172 L HN -0.185 7.881 8.230 -0.124 0.090 0.435 173 V N -1.616 118.000 119.914 -0.498 0.000 3.380 173 V HA -0.252 3.350 4.120 -0.862 0.000 0.268 173 V C 0.580 176.475 176.094 -0.332 0.000 1.168 173 V CA 2.709 64.674 62.300 -0.560 0.000 1.156 173 V CB -0.799 30.767 31.823 -0.429 0.000 0.785 173 V HN 0.452 8.216 8.190 -0.366 0.206 0.487 174 S N -0.296 115.204 115.700 -0.334 0.000 2.458 174 S HA -0.033 4.233 4.470 -0.341 0.000 0.223 174 S C -0.889 173.334 174.600 -0.629 0.000 1.019 174 S CA 1.695 59.612 58.200 -0.471 0.000 0.937 174 S CB 1.008 63.865 63.200 -0.572 0.000 0.788 174 S HN -0.432 7.547 8.310 -0.310 0.145 0.511 175 H N -0.673 118.362 119.070 -0.059 0.000 2.917 175 H HA 0.418 4.970 4.556 -0.007 0.000 0.279 175 H C -2.798 172.547 175.328 0.030 0.000 1.211 175 H CA -3.722 52.319 56.048 -0.010 0.000 1.534 175 H CB 0.718 30.481 29.762 0.000 0.000 1.581 175 H HN -0.631 7.435 8.280 -0.166 0.114 0.510 176 P HA 0.136 4.842 4.420 0.297 -0.108 0.282 176 P C 0.315 177.723 177.300 0.180 0.000 1.262 176 P CA -0.129 63.096 63.100 0.207 0.000 0.773 176 P CB 0.580 32.391 31.700 0.186 0.000 0.879 177 R N -0.348 120.269 120.500 0.195 0.000 3.654 177 R HA -0.395 4.006 4.340 0.102 0.000 0.302 177 R C -1.582 174.772 176.300 0.091 0.000 1.166 177 R CA 1.238 57.407 56.100 0.114 0.000 0.810 177 R CB -0.944 29.403 30.300 0.078 0.000 1.323 177 R HN 0.647 8.965 8.270 0.272 0.116 0.478 178 E N -0.876 119.396 120.200 0.120 0.000 2.255 178 E HA 0.377 4.755 4.350 0.047 0.000 0.245 178 E C -2.136 174.515 176.600 0.084 0.000 0.909 178 E CA -3.399 53.051 56.400 0.083 0.000 0.747 178 E CB 1.993 31.745 29.700 0.087 0.000 1.215 178 E HN -0.669 7.779 8.360 0.168 0.012 0.424 179 P HA 0.020 4.648 4.420 0.063 -0.170 0.276 179 P C -1.260 176.066 177.300 0.042 0.000 1.253 179 P CA -0.442 62.683 63.100 0.041 0.000 0.766 179 P CB 0.077 31.778 31.700 0.002 0.000 0.845 180 L N 4.672 125.942 121.223 0.079 0.000 2.370 180 L HA 0.343 4.711 4.340 0.047 0.000 0.266 180 L C -0.149 176.791 176.870 0.116 0.000 1.002 180 L CA -1.437 53.451 54.840 0.080 0.000 0.818 180 L CB 3.509 45.618 42.059 0.083 0.000 1.325 180 L HN -0.244 8.057 8.230 0.118 0.000 0.418 181 S N 0.473 116.227 115.700 0.090 0.000 2.580 181 S HA 0.062 4.795 4.470 0.083 -0.213 0.266 181 S C 1.912 176.631 174.600 0.198 0.000 1.354 181 S CA 0.160 58.425 58.200 0.108 0.000 1.008 181 S CB 0.817 64.060 63.200 0.071 0.000 0.898 181 S HN 0.125 8.473 8.310 0.062 0.000 0.555 182 R N 1.666 122.314 120.500 0.246 0.000 2.152 182 R HA -0.319 4.324 4.340 0.505 0.000 0.232 182 R C 1.779 178.165 176.300 0.144 0.000 1.117 182 R CA 3.620 59.917 56.100 0.329 0.000 0.981 182 R CB -0.339 30.178 30.300 0.361 0.000 0.870 182 R HN 0.597 8.979 8.270 0.187 0.000 0.451 183 D N -1.343 119.119 120.400 0.103 0.000 2.091 183 D HA -0.229 4.438 4.640 0.045 0.000 0.199 183 D C 1.484 177.807 176.300 0.038 0.000 0.980 183 D CA 3.683 57.716 54.000 0.055 0.000 0.831 183 D CB -0.652 40.175 40.800 0.044 0.000 0.987 183 D HN 0.121 8.533 8.370 0.106 0.022 0.460 184 K N -0.772 119.657 120.400 0.048 0.000 2.211 184 K HA -0.239 4.093 4.320 0.021 0.000 0.204 184 K C 2.454 179.071 176.600 0.028 0.000 1.047 184 K CA 2.613 58.921 56.287 0.036 0.000 0.935 184 K CB -0.717 31.807 32.500 0.041 0.000 0.728 184 K HN -0.133 8.154 8.250 0.062 0.000 0.452 185 L N -0.437 120.810 121.223 0.039 0.000 1.943 185 L HA -0.321 4.019 4.340 -0.001 0.000 0.215 185 L C 1.980 178.815 176.870 -0.057 0.000 1.074 185 L CA 3.761 58.592 54.840 -0.014 0.000 0.759 185 L CB -0.821 41.199 42.059 -0.066 0.000 0.888 185 L HN -0.099 8.040 8.230 0.075 0.136 0.433 186 M N -3.880 115.684 119.600 -0.060 0.000 2.279 186 M HA -0.428 3.990 4.480 -0.103 0.000 0.264 186 M C 2.171 178.434 176.300 -0.063 0.000 1.062 186 M CA 3.366 58.620 55.300 -0.075 0.000 1.099 186 M CB -0.618 31.945 32.600 -0.062 0.000 1.394 186 M HN -0.578 7.687 8.290 -0.041 0.000 0.426 187 N N 0.265 118.943 118.700 -0.035 0.000 2.025 187 N HA -0.330 4.392 4.740 -0.031 0.000 0.194 187 N C 2.850 178.338 175.510 -0.038 0.000 1.044 187 N CA 3.776 56.809 53.050 -0.028 0.000 0.851 187 N CB 0.211 38.693 38.487 -0.008 0.000 1.036 187 N HN 0.099 8.270 8.380 -0.020 0.197 0.422 188 L N -0.198 121.007 121.223 -0.029 0.000 1.997 188 L HA -0.404 3.925 4.340 -0.018 0.000 0.216 188 L C 0.624 177.446 176.870 -0.081 0.000 1.074 188 L CA 2.912 57.733 54.840 -0.033 0.000 0.763 188 L CB 0.189 42.246 42.059 -0.003 0.000 0.890 188 L HN 0.114 8.223 8.230 -0.016 0.111 0.434 189 A N -6.596 116.158 122.820 -0.110 0.000 2.070 189 A HA -0.235 3.961 4.320 -0.206 0.000 0.220 189 A C 0.818 178.314 177.584 -0.146 0.000 1.159 189 A CA 1.519 53.458 52.037 -0.164 0.000 0.656 189 A CB -0.167 18.727 19.000 -0.177 0.000 0.800 189 A HN -0.657 7.435 8.150 -0.097 0.000 0.453 190 R N -0.169 120.268 120.500 -0.105 0.000 3.266 190 R HA -0.031 4.244 4.340 -0.108 0.000 0.224 190 R C -0.525 175.736 176.300 -0.064 0.000 1.525 190 R CA -0.589 55.458 56.100 -0.088 0.000 1.364 190 R CB -1.129 29.130 30.300 -0.069 0.000 1.276 190 R HN -0.259 7.691 8.270 -0.087 0.268 0.660 191 G N 3.213 111.970 108.800 -0.070 0.000 2.543 191 G HA2 0.126 4.064 3.960 -0.037 0.000 0.221 191 G HA3 0.126 4.053 3.960 -0.055 0.000 0.221 191 G C -0.197 174.684 174.900 -0.031 0.000 1.902 191 G CA 0.773 45.844 45.100 -0.048 0.000 0.838 191 G HN -0.109 8.097 8.290 -0.092 0.029 0.650 192 R N -0.422 120.061 120.500 -0.027 0.000 2.197 192 R HA 0.181 4.521 4.340 -0.001 0.000 0.188 192 R C -0.307 175.999 176.300 0.010 0.000 1.015 192 R CA 0.144 56.241 56.100 -0.005 0.000 1.132 192 R CB 0.788 31.088 30.300 -0.000 0.000 1.134 192 R HN 0.209 8.455 8.270 -0.040 0.000 0.560 193 E N 0.604 120.806 120.200 0.004 0.000 2.485 193 E HA -0.244 4.144 4.350 0.064 0.000 0.266 193 E C -0.644 175.994 176.600 0.063 0.000 1.137 193 E CA 0.087 56.510 56.400 0.038 0.000 1.010 193 E CB 0.268 29.977 29.700 0.015 0.000 0.986 193 E HN -0.294 8.056 8.360 -0.016 0.000 0.460 194 Y N 2.295 122.588 120.300 -0.012 0.000 2.559 194 Y HA -0.233 4.311 4.550 -0.011 0.000 0.344 194 Y C -1.590 174.298 175.900 -0.019 0.000 1.257 194 Y CA 0.316 58.410 58.100 -0.010 0.000 1.839 194 Y CB -1.785 36.676 38.460 0.001 0.000 1.648 194 Y HN 0.442 8.872 8.280 0.249 0.000 0.445 195 S N 3.479 119.017 115.700 -0.271 0.000 3.082 195 S HA 0.094 4.234 4.470 -0.549 0.000 0.253 195 S C -1.234 173.230 174.600 -0.227 0.000 0.961 195 S CA -0.599 57.396 58.200 -0.341 0.000 1.129 195 S CB 0.279 63.342 63.200 -0.228 0.000 1.083 195 S HN -0.282 7.951 8.310 -0.109 0.011 0.605 196 A N 2.024 124.746 122.820 -0.164 0.000 3.232 196 A HA 0.224 4.493 4.320 -0.084 0.000 0.312 196 A C -1.803 175.751 177.584 -0.049 0.000 1.185 196 A CA -0.025 51.966 52.037 -0.076 0.000 1.011 196 A CB -1.130 17.857 19.000 -0.021 0.000 1.096 196 A HN 0.110 8.175 8.150 -0.142 0.000 0.543 197 M N -2.434 117.107 119.600 -0.098 0.000 1.529 197 M HA -0.009 4.469 4.480 -0.004 0.000 0.196 197 M C -0.823 175.443 176.300 -0.057 0.000 1.007 197 M CA 0.870 56.149 55.300 -0.036 0.000 0.825 197 M CB 2.116 34.749 32.600 0.055 0.000 1.711 197 M HN -0.376 7.775 8.290 -0.160 0.043 0.646 198 E N 2.024 122.147 120.200 -0.130 0.000 1.775 198 E HA -0.089 4.231 4.350 -0.049 0.000 0.266 198 E C -0.798 175.754 176.600 -0.080 0.000 1.191 198 E CA -0.418 55.924 56.400 -0.097 0.000 1.048 198 E CB -1.546 28.072 29.700 -0.137 0.000 1.081 198 E HN 0.220 8.437 8.360 -0.239 0.000 0.434 199 R N 5.820 126.292 120.500 -0.046 0.000 2.893 199 R HA -0.046 4.265 4.340 -0.048 0.000 0.243 199 R C -0.740 175.546 176.300 -0.024 0.000 1.481 199 R CA 0.682 56.761 56.100 -0.035 0.000 1.250 199 R CB -0.368 29.922 30.300 -0.017 0.000 1.213 199 R HN -0.104 8.124 8.270 -0.031 0.023 0.609 200 S N 2.582 118.259 115.700 -0.038 0.000 2.603 200 S HA 0.147 4.612 4.470 -0.007 0.000 0.274 200 S C -2.085 172.482 174.600 -0.055 0.000 1.168 200 S CA -0.849 57.334 58.200 -0.027 0.000 0.963 200 S CB 2.110 65.297 63.200 -0.022 0.000 1.078 200 S HN -0.133 8.125 8.310 -0.058 0.017 0.477 201 I N 3.536 124.080 120.570 -0.044 0.000 4.317 201 I HA 0.126 4.183 4.170 -0.190 0.000 0.289 201 I C 0.658 176.729 176.117 -0.076 0.000 1.164 201 I CA 1.162 62.380 61.300 -0.137 0.000 1.312 201 I CB 1.804 39.700 38.000 -0.173 0.000 1.569 201 I HN 0.129 8.340 8.210 0.003 0.000 0.450 202 D N 1.427 121.885 120.400 0.096 0.000 2.117 202 D HA -0.193 4.671 4.640 0.372 0.000 0.197 202 D C 2.060 178.434 176.300 0.124 0.000 0.987 202 D CA 3.705 57.831 54.000 0.211 0.000 0.829 202 D CB -0.287 40.637 40.800 0.207 0.000 0.961 202 D HN 0.263 8.694 8.370 0.102 0.000 0.460 203 V N -1.687 118.266 119.914 0.065 0.000 2.649 203 V HA -0.133 4.022 4.120 0.059 0.000 0.248 203 V C 1.715 177.822 176.094 0.022 0.000 1.054 203 V CA 3.233 65.560 62.300 0.045 0.000 1.073 203 V CB -0.122 31.720 31.823 0.031 0.000 0.699 203 V HN -0.267 7.953 8.190 0.051 0.000 0.463 204 Q N 0.044 119.840 119.800 -0.008 0.000 2.020 204 Q HA -0.226 4.105 4.340 -0.015 0.000 0.198 204 Q C 2.411 178.390 176.000 -0.035 0.000 0.974 204 Q CA 3.574 59.358 55.803 -0.032 0.000 0.829 204 Q CB -0.056 28.641 28.738 -0.068 0.000 0.894 204 Q HN 0.096 8.272 8.270 -0.017 0.084 0.433 205 I N -0.398 120.132 120.570 -0.067 0.000 2.091 205 I HA -0.562 3.566 4.170 -0.069 0.000 0.239 205 I C 1.656 177.795 176.117 0.036 0.000 1.061 205 I CA 3.670 64.943 61.300 -0.045 0.000 1.317 205 I CB -0.868 37.080 38.000 -0.085 0.000 1.031 205 I HN 0.815 8.817 8.210 -0.106 0.144 0.401 206 S N -0.190 115.555 115.700 0.076 0.000 2.381 206 S HA -0.479 4.045 4.470 0.090 0.000 0.230 206 S C 2.505 177.128 174.600 0.038 0.000 1.052 206 S CA 3.153 61.398 58.200 0.076 0.000 1.068 206 S CB -0.578 62.674 63.200 0.087 0.000 0.918 206 S HN -0.349 8.020 8.310 0.099 0.000 0.448 207 R N 0.707 121.223 120.500 0.026 0.000 2.115 207 R HA -0.211 4.140 4.340 0.017 0.000 0.230 207 R C 2.386 178.686 176.300 0.000 0.000 1.111 207 R CA 2.573 58.681 56.100 0.014 0.000 0.976 207 R CB -0.192 30.116 30.300 0.013 0.000 0.870 207 R HN -0.728 7.492 8.270 0.026 0.066 0.445 208 L N -0.652 120.569 121.223 -0.003 0.000 2.109 208 L HA -0.205 4.124 4.340 -0.020 0.000 0.207 208 L C 2.451 179.301 176.870 -0.033 0.000 1.086 208 L CA 2.859 57.690 54.840 -0.014 0.000 0.760 208 L CB -0.408 41.649 42.059 -0.004 0.000 0.910 208 L HN 0.333 8.325 8.230 0.001 0.239 0.437 209 R N -2.017 118.475 120.500 -0.013 0.000 2.189 209 R HA -0.281 4.029 4.340 -0.049 0.000 0.223 209 R C 2.701 178.966 176.300 -0.059 0.000 1.092 209 R CA 3.357 59.438 56.100 -0.030 0.000 0.989 209 R CB -0.420 29.885 30.300 0.008 0.000 0.876 209 R HN 0.713 8.781 8.270 0.010 0.208 0.457 210 R N 0.349 120.827 120.500 -0.036 0.000 2.052 210 R HA -0.147 4.394 4.340 -0.019 -0.213 0.226 210 R C 2.543 178.808 176.300 -0.058 0.000 1.145 210 R CA 2.983 59.066 56.100 -0.028 0.000 0.952 210 R CB 0.162 30.462 30.300 0.001 0.000 0.847 210 R HN -0.531 7.573 8.270 -0.019 0.154 0.431 211 M N -3.333 116.231 119.600 -0.061 0.000 2.108 211 M HA -0.343 4.129 4.480 -0.013 0.000 0.257 211 M C 1.907 178.081 176.300 -0.210 0.000 1.071 211 M CA 3.059 58.316 55.300 -0.071 0.000 1.093 211 M CB 0.005 32.571 32.600 -0.056 0.000 1.345 211 M HN -0.564 7.700 8.290 -0.043 0.000 0.403 212 V N -8.106 111.590 119.914 -0.362 0.000 2.488 212 V HA -0.017 3.401 4.120 -1.170 0.000 0.246 212 V C 0.352 175.872 176.094 -0.957 0.000 1.046 212 V CA 1.606 63.411 62.300 -0.824 0.000 1.053 212 V CB 0.426 31.891 31.823 -0.597 0.000 0.679 212 V HN -0.529 7.510 8.190 -0.246 0.003 0.458 213 E N 0.217 120.187 120.200 -0.383 0.000 2.325 213 E HA 0.241 4.495 4.350 -0.161 0.000 0.248 213 E C -0.783 175.807 176.600 -0.018 0.000 0.912 213 E CA -1.253 55.048 56.400 -0.165 0.000 0.782 213 E CB 0.959 30.602 29.700 -0.096 0.000 1.264 213 E HN -0.348 7.656 8.360 -0.249 0.207 0.417 214 E N 2.608 122.855 120.200 0.077 0.000 2.208 214 E HA -0.468 3.991 4.350 0.066 -0.070 0.202 214 E C -1.243 175.390 176.600 0.054 0.000 1.014 214 E CA 3.112 59.560 56.400 0.080 0.000 0.819 214 E CB 0.275 30.040 29.700 0.108 0.000 0.735 214 E HN 0.389 8.854 8.360 0.174 0.000 0.469 215 D N -3.924 116.511 120.400 0.058 0.000 2.412 215 D HA 0.317 4.985 4.640 0.048 0.000 0.224 215 D C -1.527 174.798 176.300 0.042 0.000 1.093 215 D CA -2.667 51.365 54.000 0.055 0.000 0.850 215 D CB 0.671 41.517 40.800 0.076 0.000 1.046 215 D HN -0.297 8.095 8.370 0.070 0.020 0.507 216 P HA 0.033 4.464 4.420 0.018 0.000 0.228 216 P C -1.662 175.653 177.300 0.024 0.000 1.748 216 P CA -0.178 62.938 63.100 0.026 0.000 0.909 216 P CB -1.813 29.905 31.700 0.030 0.000 1.882 217 A N 0.554 123.386 122.820 0.019 0.000 1.633 217 A HA 0.184 4.489 4.320 -0.025 0.000 0.212 217 A C -0.729 176.818 177.584 -0.060 0.000 1.823 217 A CA 0.799 52.820 52.037 -0.026 0.000 1.343 217 A CB 1.579 20.558 19.000 -0.035 0.000 1.309 217 A HN 0.109 8.195 8.150 0.039 0.087 0.404 218 H N 1.069 120.140 119.070 0.002 0.000 2.539 218 H HA 0.441 4.986 4.556 -0.017 0.000 0.247 218 H C -2.322 172.994 175.328 -0.020 0.000 1.363 218 H CA -3.418 52.624 56.048 -0.009 0.000 1.371 218 H CB 0.970 30.733 29.762 0.001 0.000 1.438 218 H HN -0.453 7.903 8.280 0.127 0.000 0.523 219 P HA 0.068 4.688 4.420 0.004 -0.198 0.323 219 P C -0.845 176.446 177.300 -0.015 0.000 1.319 219 P CA -0.428 62.679 63.100 0.012 0.000 0.741 219 P CB 1.480 33.163 31.700 -0.029 0.000 1.545 220 R N -5.208 115.249 120.500 -0.071 0.000 3.730 220 R HA 0.055 4.283 4.340 -0.187 0.000 0.089 220 R C -1.101 174.961 176.300 -0.396 0.000 0.744 220 R CA 1.010 56.989 56.100 -0.201 0.000 1.870 220 R CB 1.178 31.380 30.300 -0.164 0.000 1.596 220 R HN -0.058 8.174 8.270 -0.064 0.000 0.447 221 Y N -3.195 116.938 120.300 -0.277 0.000 2.571 221 Y HA 0.074 4.496 4.550 -0.572 -0.216 0.275 221 Y C -0.935 174.470 175.900 -0.824 0.000 1.179 221 Y CA -0.736 57.004 58.100 -0.600 0.000 1.242 221 Y CB 0.191 38.384 38.460 -0.445 0.000 1.126 221 Y HN -0.170 8.202 8.280 0.154 0.000 0.524 222 I N -1.505 118.897 120.570 -0.280 0.000 2.529 222 I HA 0.225 4.310 4.170 -0.142 0.000 0.284 222 I C -1.645 174.407 176.117 -0.108 0.000 1.088 222 I CA -1.656 59.559 61.300 -0.143 0.000 1.062 222 I CB 1.346 39.329 38.000 -0.029 0.000 1.218 222 I HN -0.638 7.373 8.210 -0.202 0.078 0.442 223 Q N 8.102 127.846 119.800 -0.093 0.000 2.571 223 Q HA 0.292 4.549 4.340 -0.138 0.000 0.243 223 Q C -0.866 175.033 176.000 -0.168 0.000 1.055 223 Q CA -1.649 54.078 55.803 -0.126 0.000 0.815 223 Q CB 1.714 30.380 28.738 -0.119 0.000 1.151 223 Q HN 0.806 9.043 8.270 -0.055 0.000 0.519 224 T N 6.557 120.958 114.554 -0.255 0.000 2.799 224 T HA -0.155 3.956 4.350 -0.398 0.000 0.296 224 T C -1.119 173.130 174.700 -0.752 0.000 0.947 224 T CA 1.943 63.750 62.100 -0.489 0.000 1.141 224 T CB 0.220 68.779 68.868 -0.515 0.000 0.891 224 T HN 0.307 8.413 8.240 -0.223 0.000 0.533 225 V N 6.247 125.756 119.914 -0.675 0.000 2.378 225 V HA 0.202 3.900 4.120 -0.703 0.000 0.288 225 V C -1.093 174.703 176.094 -0.497 0.000 1.016 225 V CA -1.356 60.598 62.300 -0.577 0.000 0.840 225 V CB 1.953 33.603 31.823 -0.288 0.000 0.994 225 V HN -0.309 7.425 8.190 -0.590 0.102 0.431 226 W N 5.050 126.258 121.300 -0.154 0.000 2.355 226 W HA -0.335 4.216 4.660 -0.183 0.000 0.309 226 W C 1.748 178.205 176.519 -0.103 0.000 1.206 226 W CA 1.892 59.155 57.345 -0.137 0.000 1.284 226 W CB -0.126 29.279 29.460 -0.092 0.000 1.145 226 W HN 0.261 7.966 8.180 -0.791 0.000 0.502 227 G N -1.807 107.057 108.800 0.107 0.000 2.446 227 G HA2 -0.268 3.735 3.960 0.070 0.000 0.217 227 G HA3 -0.268 3.712 3.960 0.032 0.000 0.217 227 G C 0.343 175.247 174.900 0.007 0.000 1.168 227 G CA 1.559 46.689 45.100 0.050 0.000 0.771 227 G HN 0.015 8.359 8.290 0.091 0.000 0.551 228 L N -0.140 121.057 121.223 -0.042 0.000 2.129 228 L HA 0.115 4.445 4.340 -0.017 0.000 0.200 228 L C 1.643 178.478 176.870 -0.059 0.000 1.159 228 L CA 2.140 56.953 54.840 -0.045 0.000 0.795 228 L CB 0.169 42.194 42.059 -0.056 0.000 0.951 228 L HN -0.432 7.750 8.230 -0.080 0.000 0.463 229 G N -5.657 103.048 108.800 -0.159 0.000 3.358 229 G HA2 0.016 3.777 3.960 -0.320 0.000 0.106 229 G HA3 0.016 4.080 3.960 -0.028 -0.121 0.106 229 G C -1.815 172.689 174.900 -0.659 0.000 1.614 229 G CA 0.702 45.643 45.100 -0.264 0.000 1.046 229 G HN -0.896 7.269 8.290 -0.208 0.000 0.320 230 Y N 0.519 120.804 120.300 -0.025 0.000 2.323 230 Y HA 0.230 4.735 4.550 -0.076 0.000 0.322 230 Y C -1.917 173.994 175.900 0.018 0.000 1.133 230 Y CA -0.248 57.838 58.100 -0.023 0.000 1.093 230 Y CB 3.513 41.979 38.460 0.010 0.000 1.203 230 Y HN 0.089 8.439 8.280 0.117 0.000 0.427 231 V N 1.512 121.500 119.914 0.123 0.000 2.815 231 V HA 0.409 4.775 4.120 0.168 -0.146 0.314 231 V C -2.810 173.394 176.094 0.183 0.000 1.064 231 V CA -2.896 59.482 62.300 0.129 0.000 0.952 231 V CB 4.228 36.077 31.823 0.042 0.000 1.020 231 V HN 0.291 8.507 8.190 0.044 0.000 0.439 232 F N 8.195 128.182 119.950 0.062 0.000 2.434 232 F HA 0.318 4.998 4.527 0.080 -0.105 0.367 232 F C -2.183 173.657 175.800 0.065 0.000 1.093 232 F CA -1.686 56.360 58.000 0.078 0.000 1.085 232 F CB 1.604 40.660 39.000 0.093 0.000 1.322 232 F HN 0.627 9.112 8.300 0.308 0.000 0.452 233 V N 8.964 128.798 119.914 -0.132 0.000 2.294 233 V HA 0.355 4.493 4.120 0.029 0.000 0.272 233 V C -2.079 173.867 176.094 -0.246 0.000 1.027 233 V CA -4.156 58.085 62.300 -0.098 0.000 0.823 233 V CB 1.408 33.177 31.823 -0.089 0.000 1.030 233 V HN 0.382 8.431 8.190 -0.236 0.000 0.457 234 P HA 0.147 4.335 4.420 -0.387 0.000 0.276 234 P C -0.209 176.941 177.300 -0.250 0.000 1.235 234 P CA 0.060 63.085 63.100 -0.124 0.000 0.772 234 P CB 0.415 32.287 31.700 0.287 0.000 0.871 235 D N 2.750 122.811 120.400 -0.564 0.000 3.260 235 D HA -0.382 4.036 4.640 -0.370 0.000 0.205 235 D C -0.550 175.588 176.300 -0.269 0.000 1.300 235 D CA 1.984 55.786 54.000 -0.330 0.000 2.160 235 D CB -0.160 40.566 40.800 -0.122 0.000 1.288 235 D HN 0.501 8.117 8.370 -1.257 0.000 0.490 236 G N -1.823 106.853 108.800 -0.206 0.000 3.226 236 G HA2 -0.144 3.724 3.960 -0.153 0.000 0.685 236 G HA3 -0.144 3.724 3.960 -0.154 0.000 0.685 236 G C -1.672 173.174 174.900 -0.090 0.000 1.207 236 G CA -0.329 44.681 45.100 -0.151 0.000 0.877 236 G HN -0.594 7.504 8.290 -0.179 0.084 0.585 237 S N 1.711 117.370 115.700 -0.069 0.000 3.984 237 S HA 0.264 4.708 4.470 -0.043 0.000 0.221 237 S C -0.219 174.359 174.600 -0.037 0.000 1.149 237 S CA 0.175 58.349 58.200 -0.044 0.000 0.950 237 S CB 1.771 64.954 63.200 -0.029 0.000 1.216 237 S HN 0.355 8.622 8.310 -0.073 0.000 0.547 238 K N 1.886 122.265 120.400 -0.035 0.000 2.606 238 K HA 0.220 4.520 4.320 -0.033 0.000 0.259 238 K C -1.057 175.524 176.600 -0.033 0.000 1.001 238 K CA 0.246 56.515 56.287 -0.030 0.000 0.881 238 K CB 0.725 33.213 32.500 -0.021 0.000 1.288 238 K HN -0.218 8.010 8.250 -0.036 0.000 0.452 239 A N 0.000 122.795 122.820 -0.041 0.000 2.254 239 A HA 0.000 4.289 4.320 -0.052 0.000 0.244 239 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 239 A CB 0.000 18.962 19.000 -0.062 0.000 0.831 239 A HN 0.000 8.125 8.150 -0.042 0.000 0.486