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 1ppq_4_A DATA FIRST_RESID 957 DATA SEQUENCE EAEAKScKTP PDPVNGMVHV ITDIQVGSRI TYScTTGHRL IGHSSAEcIL DATA SEQUENCE SGNTAHWSTK PPIcQRIP 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 957 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 957 E C 0.000 176.595 176.600 -0.008 0.000 1.382 957 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 957 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 958 A N 2.010 124.825 122.820 -0.010 0.000 2.355 958 A HA 0.357 4.672 4.320 -0.009 0.000 0.317 958 A C -0.984 176.593 177.584 -0.012 0.000 1.094 958 A CA -0.451 51.580 52.037 -0.011 0.000 0.764 958 A CB 1.042 20.035 19.000 -0.013 0.000 1.230 958 A HN -0.106 8.038 8.150 -0.011 0.000 0.448 959 E N 2.054 122.247 120.200 -0.011 0.000 2.242 959 E HA 0.108 4.451 4.350 -0.012 0.000 0.275 959 E C -0.029 176.563 176.600 -0.013 0.000 1.002 959 E CA -0.426 55.967 56.400 -0.011 0.000 0.841 959 E CB 0.919 30.615 29.700 -0.008 0.000 1.109 959 E HN 0.261 8.616 8.360 -0.009 0.000 0.394 960 A N 1.005 123.816 122.820 -0.015 0.000 6.647 960 A HA -0.226 4.083 4.320 -0.018 0.000 0.236 960 A C -1.322 176.246 177.584 -0.026 0.000 2.220 960 A CA 0.964 52.991 52.037 -0.018 0.000 0.695 960 A CB -0.339 18.653 19.000 -0.012 0.000 0.942 960 A HN 0.267 8.409 8.150 -0.014 0.000 0.371 961 K N -0.543 119.837 120.400 -0.033 0.000 2.546 961 K HA 0.122 4.414 4.320 -0.048 0.000 0.264 961 K C -2.248 174.316 176.600 -0.060 0.000 0.937 961 K CA -0.771 55.485 56.287 -0.051 0.000 0.833 961 K CB 2.460 34.921 32.500 -0.066 0.000 1.378 961 K HN 0.049 8.282 8.250 -0.028 0.000 0.432 962 S N 1.335 116.989 115.700 -0.077 0.000 2.584 962 S HA 0.098 4.506 4.470 -0.104 0.000 0.282 962 S C -0.472 174.057 174.600 -0.120 0.000 1.138 962 S CA 0.398 58.549 58.200 -0.082 0.000 0.987 962 S CB 1.282 64.469 63.200 -0.022 0.000 1.137 962 S HN 0.092 8.354 8.310 -0.080 0.000 0.457 963 c N 6.861 125.308 118.600 -0.255 0.000 2.700 963 c HA -0.104 4.479 4.570 -0.257 -0.168 0.397 963 c C 0.561 174.614 174.090 -0.061 0.000 1.301 963 c CA 0.025 56.144 56.329 -0.350 0.000 2.219 963 c CB 0.871 42.754 42.510 -1.044 0.000 2.699 963 c HN 0.088 8.121 8.230 -0.329 0.000 0.669 964 K N 4.224 124.647 120.400 0.039 0.000 2.316 964 K HA 0.008 4.421 4.320 0.154 0.000 0.289 964 K C 0.276 177.140 176.600 0.440 0.000 1.070 964 K CA -0.155 56.246 56.287 0.189 0.000 0.928 964 K CB -0.011 32.567 32.500 0.130 0.000 1.039 964 K HN 0.229 8.461 8.250 -0.030 0.000 0.480 965 T N 2.342 117.130 114.554 0.390 0.000 2.905 965 T HA -0.031 4.625 4.350 0.509 0.000 0.299 965 T C -1.066 173.750 174.700 0.195 0.000 1.024 965 T CA -1.356 60.946 62.100 0.337 0.000 1.151 965 T CB -0.299 68.668 68.868 0.165 0.000 0.987 965 T HN -0.033 8.368 8.240 0.269 0.000 0.535 966 P HA 0.263 4.752 4.420 0.115 0.000 0.276 966 P C -2.358 174.990 177.300 0.080 0.000 1.243 966 P CA -1.778 61.364 63.100 0.070 0.000 0.768 966 P CB -0.565 31.126 31.700 -0.015 0.000 0.856 967 P HA -0.092 4.344 4.420 0.028 0.000 0.266 967 P C -1.252 176.077 177.300 0.049 0.000 1.193 967 P CA -0.382 62.747 63.100 0.048 0.000 0.770 967 P CB 0.740 32.467 31.700 0.045 0.000 0.836 968 D N 0.110 120.507 120.400 -0.006 0.000 2.472 968 D HA -0.203 4.381 4.640 -0.093 0.000 0.248 968 D C -0.992 175.301 176.300 -0.013 0.000 1.174 968 D CA -1.030 52.940 54.000 -0.049 0.000 0.883 968 D CB 0.036 40.789 40.800 -0.077 0.000 1.149 968 D HN -0.023 8.338 8.370 -0.015 0.000 0.488 969 P HA 0.068 4.526 4.420 0.062 0.000 0.277 969 P C -0.707 176.584 177.300 -0.015 0.000 1.276 969 P CA -0.964 62.159 63.100 0.039 0.000 0.788 969 P CB 1.071 32.842 31.700 0.119 0.000 1.114 970 V N 0.959 120.870 119.914 -0.005 0.000 2.521 970 V HA -0.183 3.914 4.120 -0.039 0.000 0.286 970 V C -0.054 175.994 176.094 -0.078 0.000 1.034 970 V CA 0.649 62.928 62.300 -0.034 0.000 1.045 970 V CB 0.691 32.503 31.823 -0.019 0.000 0.974 970 V HN 0.187 8.391 8.190 0.022 0.000 0.480 971 N N 4.169 122.805 118.700 -0.108 0.000 2.708 971 N HA -0.331 4.319 4.740 -0.149 0.000 0.251 971 N C -1.134 174.282 175.510 -0.156 0.000 1.123 971 N CA 1.291 54.238 53.050 -0.172 0.000 0.739 971 N CB -1.443 36.852 38.487 -0.320 0.000 1.113 971 N HN 0.504 8.832 8.380 -0.087 0.000 0.561 972 G N -4.837 103.891 108.800 -0.119 0.000 2.798 972 G HA2 0.723 4.611 3.960 -0.120 0.000 0.286 972 G HA3 0.723 4.607 3.960 -0.128 0.000 0.286 972 G C -2.605 172.187 174.900 -0.179 0.000 1.389 972 G CA -0.383 44.636 45.100 -0.134 0.000 0.894 972 G HN -0.680 7.502 8.290 -0.104 0.046 0.488 973 M N -4.313 115.130 119.600 -0.262 0.000 2.813 973 M HA 0.506 4.806 4.480 -0.300 0.000 0.270 973 M C -3.241 172.753 176.300 -0.509 0.000 1.267 973 M CA -0.628 54.479 55.300 -0.323 0.000 0.822 973 M CB 3.374 35.834 32.600 -0.233 0.000 1.671 973 M HN -0.185 7.942 8.290 -0.271 0.000 0.468 974 V N -1.841 117.766 119.914 -0.512 0.000 2.925 974 V HA 0.365 4.214 4.120 -0.451 0.000 0.311 974 V C -1.484 174.333 176.094 -0.462 0.000 1.104 974 V CA -1.550 60.466 62.300 -0.473 0.000 0.954 974 V CB 3.358 34.944 31.823 -0.395 0.000 1.022 974 V HN -0.011 7.899 8.190 -0.466 0.000 0.427 975 H N 7.474 126.445 119.070 -0.164 0.000 2.690 975 H HA 0.380 4.883 4.556 -0.089 0.000 0.368 975 H C -1.326 173.952 175.328 -0.083 0.000 1.150 975 H CA -1.103 54.884 56.048 -0.101 0.000 1.174 975 H CB 3.410 33.124 29.762 -0.079 0.000 1.684 975 H HN -0.137 8.136 8.280 -0.013 0.000 0.538 976 V N 3.227 123.177 119.914 0.059 0.000 2.348 976 V HA 0.062 4.198 4.120 0.027 0.000 0.270 976 V C -0.337 175.798 176.094 0.068 0.000 1.037 976 V CA 0.155 62.485 62.300 0.049 0.000 0.872 976 V CB 0.240 32.094 31.823 0.052 0.000 1.002 976 V HN 0.447 8.673 8.190 0.060 0.000 0.464 977 I N 8.330 128.939 120.570 0.065 0.000 2.233 977 I HA -0.245 3.951 4.170 0.044 0.000 0.243 977 I C 0.739 176.888 176.117 0.054 0.000 1.093 977 I CA 2.287 63.619 61.300 0.054 0.000 1.380 977 I CB -0.279 37.752 38.000 0.051 0.000 1.067 977 I HN 0.713 8.961 8.210 0.064 0.000 0.413 978 T N -2.037 112.559 114.554 0.070 0.000 3.464 978 T HA -0.011 4.369 4.350 0.049 0.000 0.222 978 T C -1.062 173.681 174.700 0.072 0.000 0.982 978 T CA 0.091 62.228 62.100 0.062 0.000 1.132 978 T CB 1.461 70.363 68.868 0.058 0.000 1.226 978 T HN -0.220 8.073 8.240 0.089 0.000 0.346 979 D N -1.133 119.325 120.400 0.097 0.000 2.744 979 D HA 0.150 4.846 4.640 0.093 0.000 0.304 979 D C -1.621 174.784 176.300 0.176 0.000 1.179 979 D CA -0.727 53.336 54.000 0.104 0.000 1.024 979 D CB 2.938 43.779 40.800 0.069 0.000 1.453 979 D HN -0.500 7.936 8.370 0.109 0.000 0.529 980 I N -1.750 118.918 120.570 0.164 0.000 4.181 980 I HA 0.158 4.615 4.170 0.479 0.000 0.331 980 I C -0.340 175.801 176.117 0.042 0.000 1.312 980 I CA -0.271 61.176 61.300 0.245 0.000 1.146 980 I CB 1.044 39.191 38.000 0.245 0.000 1.074 980 I HN 0.220 8.496 8.210 0.110 0.000 0.402 981 Q N 0.026 119.831 119.800 0.008 0.000 2.584 981 Q HA -0.121 4.257 4.340 -0.095 -0.095 0.218 981 Q C -0.601 175.329 176.000 -0.116 0.000 1.079 981 Q CA -0.157 55.608 55.803 -0.063 0.000 1.008 981 Q CB 0.482 29.203 28.738 -0.029 0.000 1.267 981 Q HN -0.371 7.925 8.270 0.044 0.000 0.586 982 V N -0.199 119.636 119.914 -0.133 0.000 2.740 982 V HA -0.394 3.763 4.120 -0.214 -0.165 0.303 982 V C 1.122 177.169 176.094 -0.078 0.000 1.054 982 V CA 1.974 64.187 62.300 -0.144 0.000 1.106 982 V CB -0.068 31.677 31.823 -0.130 0.000 0.957 982 V HN 0.163 8.283 8.190 -0.115 0.000 0.486 983 G N 4.878 113.638 108.800 -0.066 0.000 2.213 983 G HA2 -0.397 3.550 3.960 -0.021 0.000 0.236 983 G HA3 -0.397 3.552 3.960 -0.019 0.000 0.236 983 G C -0.500 174.410 174.900 0.017 0.000 0.991 983 G CA -0.081 45.006 45.100 -0.022 0.000 0.629 983 G HN -0.028 8.204 8.290 -0.096 0.000 0.517 984 S N 2.775 118.496 115.700 0.035 0.000 2.525 984 S HA 0.144 4.667 4.470 0.087 0.000 0.278 984 S C -1.465 173.256 174.600 0.202 0.000 1.234 984 S CA 0.343 58.608 58.200 0.108 0.000 1.058 984 S CB 1.193 64.474 63.200 0.134 0.000 0.983 984 S HN -0.454 7.763 8.310 -0.006 0.089 0.495 985 R N 6.942 127.550 120.500 0.180 0.000 2.337 985 R HA 0.389 5.023 4.340 0.298 -0.116 0.319 985 R C -0.616 175.774 176.300 0.151 0.000 0.954 985 R CA -1.208 55.010 56.100 0.197 0.000 0.840 985 R CB 1.779 32.150 30.300 0.119 0.000 1.164 985 R HN 0.377 8.726 8.270 0.130 0.000 0.472 986 I N 1.367 122.011 120.570 0.122 0.000 3.062 986 I HA 0.711 4.901 4.170 0.034 0.000 0.318 986 I C -0.929 175.193 176.117 0.008 0.000 1.026 986 I CA -2.332 58.964 61.300 -0.006 0.000 1.096 986 I CB 1.702 39.571 38.000 -0.218 0.000 1.348 986 I HN -0.285 8.050 8.210 0.208 0.000 0.543 987 T N 0.166 114.734 114.554 0.023 0.000 2.950 987 T HA 0.308 4.706 4.350 0.080 0.000 0.288 987 T C -1.882 172.891 174.700 0.122 0.000 1.035 987 T CA -0.801 61.339 62.100 0.066 0.000 1.028 987 T CB 2.276 71.166 68.868 0.038 0.000 1.109 987 T HN -0.179 8.071 8.240 0.017 0.000 0.514 988 Y N 2.584 122.874 120.300 -0.018 0.000 2.362 988 Y HA 0.182 4.719 4.550 -0.022 0.000 0.326 988 Y C -2.470 173.437 175.900 0.011 0.000 1.083 988 Y CA -0.305 57.784 58.100 -0.018 0.000 1.073 988 Y CB 3.765 42.199 38.460 -0.043 0.000 1.211 988 Y HN -0.289 8.089 8.280 0.163 0.000 0.433 989 S N 2.594 118.253 115.700 -0.068 0.000 2.671 989 S HA 0.414 4.930 4.470 0.076 0.000 0.277 989 S C -2.431 172.140 174.600 -0.048 0.000 1.165 989 S CA -1.267 56.934 58.200 0.001 0.000 0.822 989 S CB 2.193 65.394 63.200 0.003 0.000 1.150 989 S HN -0.251 7.865 8.310 -0.324 0.000 0.479 990 c N -0.762 117.843 118.600 0.007 0.000 2.857 990 c HA 0.395 4.931 4.570 -0.058 0.000 0.397 990 c C -0.502 173.587 174.090 -0.001 0.000 1.558 990 c CA -1.447 54.878 56.329 -0.006 0.000 1.694 990 c CB 2.530 45.071 42.510 0.051 0.000 2.120 990 c HN 0.609 8.861 8.230 0.037 0.000 0.475 991 T N 0.685 115.217 114.554 -0.036 0.000 2.589 991 T HA -0.082 4.257 4.350 -0.017 0.000 0.342 991 T C 1.222 175.989 174.700 0.112 0.000 1.044 991 T CA 0.629 62.727 62.100 -0.003 0.000 1.020 991 T CB 0.110 68.912 68.868 -0.111 0.000 1.070 991 T HN 0.170 8.339 8.240 -0.118 0.000 0.524 992 T N 1.532 116.152 114.554 0.111 0.000 2.569 992 T HA -0.304 4.079 4.350 0.056 0.000 0.263 992 T C 2.001 176.764 174.700 0.105 0.000 1.074 992 T CA 3.516 65.669 62.100 0.088 0.000 1.176 992 T CB -0.403 68.501 68.868 0.061 0.000 0.863 992 T HN 0.056 8.347 8.240 0.085 0.000 0.410 993 G N 1.200 110.080 108.800 0.133 0.000 3.452 993 G HA2 0.108 4.047 3.960 -0.035 0.000 0.258 993 G HA3 0.108 4.014 3.960 -0.090 0.000 0.258 993 G C -2.076 172.675 174.900 -0.249 0.000 1.305 993 G CA -0.355 44.724 45.100 -0.034 0.000 1.514 993 G HN 0.252 8.657 8.290 0.191 0.000 0.593 994 H N -0.453 118.619 119.070 0.003 0.000 3.018 994 H HA 0.408 5.166 4.556 0.007 -0.198 0.334 994 H C -2.131 173.204 175.328 0.011 0.000 0.983 994 H CA -0.808 55.244 56.048 0.007 0.000 1.363 994 H CB 2.013 31.780 29.762 0.007 0.000 1.668 994 H HN -0.466 7.803 8.280 0.167 0.111 0.513 995 R N 3.597 124.147 120.500 0.084 0.000 2.357 995 R HA 0.232 4.609 4.340 0.062 0.000 0.296 995 R C -1.187 175.161 176.300 0.081 0.000 1.052 995 R CA -0.923 55.215 56.100 0.063 0.000 0.988 995 R CB 1.886 32.203 30.300 0.028 0.000 1.025 995 R HN 0.206 8.500 8.270 0.040 0.000 0.469 996 L N 7.156 128.428 121.223 0.081 0.000 2.565 996 L HA 0.013 4.557 4.340 0.114 -0.135 0.275 996 L C -0.142 176.771 176.870 0.073 0.000 1.137 996 L CA -0.057 54.843 54.840 0.100 0.000 0.915 996 L CB -0.401 41.735 42.059 0.129 0.000 1.232 996 L HN 0.495 8.768 8.230 0.072 0.000 0.473 997 I N 8.441 129.052 120.570 0.069 0.000 2.382 997 I HA -0.055 4.130 4.170 0.026 0.000 0.297 997 I C -0.679 175.461 176.117 0.038 0.000 1.172 997 I CA -0.893 60.432 61.300 0.042 0.000 1.825 997 I CB -3.394 34.631 38.000 0.041 0.000 1.509 997 I HN 0.295 8.554 8.210 0.082 0.000 0.842 998 G N 2.933 111.747 108.800 0.023 0.000 2.623 998 G HA2 0.092 4.052 3.960 -0.001 0.000 0.085 998 G HA3 0.092 4.102 3.960 0.083 0.000 0.085 998 G C -1.333 173.537 174.900 -0.050 0.000 1.116 998 G CA 0.375 45.490 45.100 0.024 0.000 1.200 998 G HN -0.113 8.148 8.290 0.015 0.038 0.556 999 H N 0.383 119.462 119.070 0.014 0.000 2.648 999 H HA 0.333 4.903 4.556 0.022 0.000 0.265 999 H C 0.292 175.644 175.328 0.039 0.000 0.961 999 H CA 0.551 56.611 56.048 0.021 0.000 1.185 999 H CB 0.839 30.608 29.762 0.011 0.000 1.449 999 H HN 0.133 8.550 8.280 0.228 0.000 0.523 1000 S N -2.967 112.831 115.700 0.163 0.000 3.358 1000 S HA -0.361 4.376 4.470 0.187 -0.154 0.309 1000 S C -1.181 173.516 174.600 0.162 0.000 1.247 1000 S CA 0.673 58.965 58.200 0.154 0.000 0.961 1000 S CB -0.296 62.962 63.200 0.096 0.000 1.074 1000 S HN 0.077 8.482 8.310 0.159 0.000 0.625 1001 S N -3.559 112.238 115.700 0.163 0.000 2.597 1001 S HA 0.051 4.672 4.470 0.133 -0.071 0.274 1001 S C -2.524 172.112 174.600 0.059 0.000 1.132 1001 S CA -0.246 58.026 58.200 0.120 0.000 0.835 1001 S CB 2.349 65.612 63.200 0.106 0.000 1.092 1001 S HN -0.663 7.694 8.310 0.171 0.055 0.457 1002 A N 0.084 122.928 122.820 0.040 0.000 2.479 1002 A HA 0.484 4.828 4.320 0.041 0.000 0.296 1002 A C -2.612 175.140 177.584 0.279 0.000 1.121 1002 A CA -1.746 50.340 52.037 0.082 0.000 0.743 1002 A CB 3.517 22.464 19.000 -0.088 0.000 1.323 1002 A HN 0.082 8.259 8.150 0.045 0.000 0.415 1003 E N -0.548 119.903 120.200 0.419 0.000 2.294 1003 E HA 0.184 4.912 4.350 0.403 -0.136 0.272 1003 E C -1.464 175.175 176.600 0.064 0.000 0.896 1003 E CA -1.146 55.432 56.400 0.297 0.000 0.802 1003 E CB 3.253 33.007 29.700 0.091 0.000 1.267 1003 E HN 0.093 8.686 8.360 0.388 0.000 0.406 1004 c N 8.199 126.635 118.600 -0.273 0.000 2.693 1004 c HA -0.112 3.925 4.570 -1.099 -0.126 0.393 1004 c C -0.818 173.028 174.090 -0.408 0.000 1.348 1004 c CA 0.558 56.434 56.329 -0.755 0.000 1.508 1004 c CB -2.470 39.520 42.510 -0.867 0.000 2.295 1004 c HN 0.074 8.283 8.230 -0.035 0.000 0.605 1005 I N 3.913 124.231 120.570 -0.420 0.000 2.740 1005 I HA 0.587 4.618 4.170 -0.232 0.000 0.303 1005 I C -2.426 173.482 176.117 -0.348 0.000 1.044 1005 I CA -2.076 59.036 61.300 -0.314 0.000 1.064 1005 I CB 3.670 41.516 38.000 -0.256 0.000 1.249 1005 I HN 0.219 8.111 8.210 -0.531 0.000 0.433 1006 L N 4.145 125.239 121.223 -0.215 0.000 2.287 1006 L HA 0.317 4.558 4.340 -0.164 0.000 0.287 1006 L C -0.011 176.801 176.870 -0.096 0.000 1.022 1006 L CA 0.231 54.981 54.840 -0.149 0.000 0.814 1006 L CB 1.203 43.203 42.059 -0.099 0.000 1.217 1006 L HN 0.291 8.419 8.230 -0.170 0.000 0.420 1007 S N 3.294 118.970 115.700 -0.039 0.000 2.901 1007 S HA 0.171 4.636 4.470 -0.009 0.000 0.248 1007 S C 0.177 174.805 174.600 0.047 0.000 1.021 1007 S CA -0.292 57.917 58.200 0.015 0.000 1.090 1007 S CB 0.802 64.033 63.200 0.051 0.000 1.039 1007 S HN 0.509 8.812 8.310 -0.012 0.000 0.514 1008 G N 2.967 111.782 108.800 0.026 0.000 2.684 1008 G HA2 -0.116 3.851 3.960 0.013 0.000 0.107 1008 G HA3 -0.116 3.863 3.960 0.032 0.000 0.107 1008 G C -0.933 173.972 174.900 0.009 0.000 1.201 1008 G CA 0.789 45.901 45.100 0.021 0.000 1.113 1008 G HN -0.210 8.085 8.290 0.007 0.000 0.356 1009 N N 0.586 119.294 118.700 0.014 0.000 1.863 1009 N HA 0.031 4.768 4.740 -0.006 0.000 0.226 1009 N C -1.361 174.151 175.510 0.003 0.000 1.421 1009 N CA 0.530 53.581 53.050 0.001 0.000 0.746 1009 N CB 1.317 39.802 38.487 -0.002 0.000 1.059 1009 N HN 0.036 8.434 8.380 0.030 0.000 0.518 1010 T N 2.427 116.996 114.554 0.025 0.000 2.864 1010 T HA 0.141 4.493 4.350 0.003 0.000 0.299 1010 T C -1.310 173.431 174.700 0.070 0.000 1.011 1010 T CA -0.650 61.468 62.100 0.029 0.000 0.975 1010 T CB 1.359 70.239 68.868 0.021 0.000 0.962 1010 T HN -0.476 7.791 8.240 0.045 0.000 0.448 1011 A N 7.815 130.623 122.820 -0.020 0.000 2.548 1011 A HA 0.004 4.371 4.320 -0.157 -0.142 0.247 1011 A C -0.659 176.864 177.584 -0.102 0.000 1.067 1011 A CA 0.533 52.499 52.037 -0.118 0.000 0.757 1011 A CB 0.491 19.381 19.000 -0.183 0.000 0.996 1011 A HN 0.533 8.660 8.150 -0.037 0.000 0.504 1012 H N 0.376 119.290 119.070 -0.261 0.000 2.990 1012 H HA 0.475 4.828 4.556 -0.338 0.000 0.336 1012 H C -1.608 173.523 175.328 -0.328 0.000 1.306 1012 H CA -1.135 54.752 56.048 -0.268 0.000 1.118 1012 H CB 2.367 32.075 29.762 -0.089 0.000 1.856 1012 H HN -0.114 7.859 8.280 -0.511 0.000 0.538 1013 W N -1.842 119.472 121.300 0.024 0.000 2.313 1013 W HA 0.235 4.985 4.660 -0.125 -0.165 0.328 1013 W C 0.996 177.487 176.519 -0.046 0.000 1.197 1013 W CA -1.055 56.252 57.345 -0.062 0.000 1.235 1013 W CB 1.140 30.574 29.460 -0.043 0.000 1.158 1013 W HN 0.396 8.727 8.180 0.251 0.000 0.578 1014 S N -0.691 115.070 115.700 0.101 0.000 2.660 1014 S HA -0.090 4.387 4.470 0.012 0.000 0.223 1014 S C 0.105 174.656 174.600 -0.082 0.000 0.963 1014 S CA 1.013 59.194 58.200 -0.031 0.000 0.932 1014 S CB 0.388 63.503 63.200 -0.142 0.000 0.775 1014 S HN 0.103 8.503 8.310 0.150 0.000 0.531 1015 T N -0.757 113.782 114.554 -0.024 0.000 2.856 1015 T HA 0.030 4.303 4.350 -0.127 0.000 0.292 1015 T C -0.247 174.426 174.700 -0.046 0.000 0.980 1015 T CA -0.572 61.464 62.100 -0.108 0.000 1.091 1015 T CB 1.112 69.806 68.868 -0.289 0.000 0.936 1015 T HN -0.640 7.553 8.240 0.093 0.103 0.503 1016 K N 3.789 124.176 120.400 -0.022 0.000 2.132 1016 K HA 0.370 4.692 4.320 0.003 0.000 0.241 1016 K C -2.136 174.450 176.600 -0.024 0.000 1.000 1016 K CA -3.052 53.235 56.287 -0.001 0.000 0.911 1016 K CB -1.200 31.319 32.500 0.033 0.000 1.093 1016 K HN 0.121 8.375 8.250 0.007 0.000 0.460 1017 P HA 0.039 4.463 4.420 0.006 0.000 0.245 1017 P C -1.973 175.338 177.300 0.020 0.000 1.123 1017 P CA -0.541 62.563 63.100 0.007 0.000 0.853 1017 P CB -0.872 30.837 31.700 0.016 0.000 0.786 1018 P HA 0.068 4.519 4.420 0.050 0.000 0.274 1018 P C -1.600 175.747 177.300 0.079 0.000 1.231 1018 P CA -0.513 62.626 63.100 0.066 0.000 0.790 1018 P CB 1.696 33.483 31.700 0.144 0.000 0.951 1019 I N -0.887 119.730 120.570 0.078 0.000 2.957 1019 I HA 0.300 4.510 4.170 0.066 0.000 0.310 1019 I C -1.864 174.305 176.117 0.087 0.000 1.063 1019 I CA -1.420 59.922 61.300 0.071 0.000 1.033 1019 I CB 3.993 42.026 38.000 0.055 0.000 1.230 1019 I HN -0.302 7.956 8.210 0.079 0.000 0.447 1020 c N 1.626 120.284 118.600 0.096 0.000 2.396 1020 c HA 0.625 5.465 4.570 0.137 -0.188 0.321 1020 c C -0.902 173.289 174.090 0.168 0.000 1.233 1020 c CA -1.156 55.261 56.329 0.147 0.000 1.440 1020 c CB 0.675 43.273 42.510 0.148 0.000 2.110 1020 c HN 0.164 8.445 8.230 0.085 0.000 0.473 1021 Q N 3.941 123.811 119.800 0.117 0.000 2.337 1021 Q HA 0.308 4.677 4.340 0.048 0.000 0.270 1021 Q C -1.031 174.926 176.000 -0.071 0.000 1.043 1021 Q CA -1.307 54.518 55.803 0.036 0.000 0.794 1021 Q CB 4.259 33.008 28.738 0.019 0.000 1.281 1021 Q HN 0.152 8.490 8.270 0.112 0.000 0.446 1022 R N 8.407 128.807 120.500 -0.166 0.000 2.473 1022 R HA -0.173 4.175 4.340 -0.490 -0.302 0.315 1022 R C 0.065 176.280 176.300 -0.143 0.000 0.972 1022 R CA 1.011 56.946 56.100 -0.275 0.000 1.047 1022 R CB -0.414 29.752 30.300 -0.225 0.000 0.932 1022 R HN 0.557 8.764 8.270 -0.104 0.000 0.411 1023 I N 7.536 128.027 120.570 -0.131 0.000 2.202 1023 I HA -0.198 3.941 4.170 -0.051 0.000 0.242 1023 I C -0.520 175.563 176.117 -0.058 0.000 1.091 1023 I CA 1.776 63.035 61.300 -0.069 0.000 1.368 1023 I CB -1.807 36.163 38.000 -0.049 0.000 1.058 1023 I HN 0.014 8.118 8.210 -0.178 0.000 0.410 1024 P HA 0.000 4.399 4.420 -0.036 0.000 0.000 1024 P CA 0.000 63.072 63.100 -0.047 0.000 0.000 1024 P CB 0.000 31.671 31.700 -0.049 0.000 0.000