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 2l14_1_A DATA FIRST_RESID 2059 DATA SEQUENCE PNRSISPSAL QDLLRTLKSP SSPQQQQQVL NILKSNPQLM AAFIKQRTAK DATA SEQUENCE YVANQPGMQ 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 2059 P HA 0.000 4.428 4.420 0.013 0.000 0.216 2059 P C 0.000 177.306 177.300 0.010 0.000 1.155 2059 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2059 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2060 N N 0.266 118.972 118.700 0.010 0.000 2.396 2060 N HA -0.049 4.695 4.740 0.007 0.000 0.180 2060 N C -0.298 175.216 175.510 0.007 0.000 1.028 2060 N CA 0.911 53.966 53.050 0.008 0.000 0.893 2060 N CB 0.644 39.136 38.487 0.008 0.000 0.967 2060 N HN 0.525 8.912 8.380 0.011 0.000 0.440 2061 R N -1.974 118.530 120.500 0.008 0.000 2.810 2061 R HA 0.283 4.626 4.340 0.005 0.000 0.266 2061 R C -1.361 174.943 176.300 0.006 0.000 1.061 2061 R CA -1.068 55.035 56.100 0.006 0.000 0.943 2061 R CB 1.629 31.933 30.300 0.006 0.000 1.237 2061 R HN -0.685 7.775 8.270 0.009 -0.185 0.459 2062 S N -1.513 114.190 115.700 0.005 0.000 2.634 2062 S HA 0.296 4.768 4.470 0.004 0.000 0.261 2062 S C -0.189 174.414 174.600 0.004 0.000 1.271 2062 S CA -0.236 57.966 58.200 0.004 0.000 0.985 2062 S CB 0.461 63.663 63.200 0.003 0.000 0.968 2062 S HN 0.021 8.334 8.310 0.004 0.000 0.568 2063 I N -4.709 115.863 120.570 0.002 0.000 3.343 2063 I HA 0.413 4.583 4.170 0.001 0.000 0.315 2063 I C -1.558 174.557 176.117 -0.002 0.000 1.153 2063 I CA -1.390 59.910 61.300 0.000 0.000 0.952 2063 I CB 2.382 40.382 38.000 0.000 0.000 1.287 2063 I HN -0.135 8.076 8.210 0.002 0.000 0.472 2064 S N 0.728 116.425 115.700 -0.004 0.000 2.536 2064 S HA 0.373 4.840 4.470 -0.004 0.000 0.287 2064 S C -1.398 173.197 174.600 -0.008 0.000 1.101 2064 S CA -2.283 55.914 58.200 -0.005 0.000 0.950 2064 S CB 1.791 64.989 63.200 -0.004 0.000 1.056 2064 S HN 0.051 8.359 8.310 -0.005 0.000 0.481 2065 P HA 0.035 4.446 4.420 -0.014 0.000 0.226 2065 P C 0.456 177.749 177.300 -0.013 0.000 1.153 2065 P CA 1.311 64.404 63.100 -0.011 0.000 0.777 2065 P CB 0.165 31.859 31.700 -0.010 0.000 0.794 2066 S N -0.730 114.964 115.700 -0.010 0.000 2.382 2066 S HA -0.247 4.217 4.470 -0.010 0.000 0.228 2066 S C 1.627 176.220 174.600 -0.013 0.000 1.027 2066 S CA 2.427 60.621 58.200 -0.010 0.000 0.991 2066 S CB -0.668 62.527 63.200 -0.008 0.000 0.823 2066 S HN 0.074 8.331 8.310 -0.009 0.048 0.469 2067 A N 1.414 124.226 122.820 -0.014 0.000 1.972 2067 A HA -0.186 4.125 4.320 -0.015 0.000 0.219 2067 A C 1.825 179.394 177.584 -0.025 0.000 1.169 2067 A CA 2.665 54.691 52.037 -0.017 0.000 0.635 2067 A CB -0.684 18.306 19.000 -0.017 0.000 0.810 2067 A HN -0.476 7.652 8.150 -0.012 0.015 0.446 2068 L N -2.024 119.182 121.223 -0.027 0.000 2.056 2068 L HA -0.376 3.938 4.340 -0.044 0.000 0.207 2068 L C 2.420 179.272 176.870 -0.029 0.000 1.078 2068 L CA 3.366 58.186 54.840 -0.034 0.000 0.749 2068 L CB -0.758 41.282 42.059 -0.032 0.000 0.901 2068 L HN -0.621 7.480 8.230 -0.023 0.116 0.433 2069 Q N -1.892 117.895 119.800 -0.022 0.000 2.123 2069 Q HA -0.322 4.007 4.340 -0.019 0.000 0.199 2069 Q C 2.769 178.758 176.000 -0.017 0.000 0.966 2069 Q CA 2.389 58.181 55.803 -0.018 0.000 0.845 2069 Q CB -0.991 27.738 28.738 -0.014 0.000 0.907 2069 Q HN -0.624 7.634 8.270 -0.019 0.000 0.439 2070 D N 0.810 121.200 120.400 -0.017 0.000 2.144 2070 D HA -0.203 4.430 4.640 -0.012 0.000 0.200 2070 D C 2.418 178.707 176.300 -0.018 0.000 0.978 2070 D CA 2.992 56.983 54.000 -0.015 0.000 0.833 2070 D CB 0.087 40.880 40.800 -0.013 0.000 0.961 2070 D HN -0.302 8.057 8.370 -0.017 0.000 0.470 2071 L N 0.546 121.754 121.223 -0.025 0.000 2.017 2071 L HA -0.447 3.876 4.340 -0.028 0.000 0.208 2071 L C 1.365 178.218 176.870 -0.029 0.000 1.073 2071 L CA 3.386 58.206 54.840 -0.032 0.000 0.745 2071 L CB -0.110 41.919 42.059 -0.050 0.000 0.894 2071 L HN -0.082 8.131 8.230 -0.027 0.000 0.432 2072 L N -2.867 118.339 121.223 -0.028 0.000 2.046 2072 L HA -0.492 3.833 4.340 -0.025 0.000 0.208 2072 L C 2.107 178.967 176.870 -0.017 0.000 1.077 2072 L CA 3.125 57.951 54.840 -0.023 0.000 0.747 2072 L CB -0.511 41.535 42.059 -0.021 0.000 0.896 2072 L HN -0.443 7.770 8.230 -0.028 0.000 0.432 2073 R N -1.977 118.515 120.500 -0.014 0.000 2.115 2073 R HA -0.298 4.036 4.340 -0.010 0.000 0.230 2073 R C 1.998 178.292 176.300 -0.009 0.000 1.111 2073 R CA 3.108 59.202 56.100 -0.010 0.000 0.976 2073 R CB -0.508 29.786 30.300 -0.009 0.000 0.870 2073 R HN -0.096 8.165 8.270 -0.015 0.000 0.445 2074 T N 1.585 116.132 114.554 -0.010 0.000 2.812 2074 T HA -0.194 4.153 4.350 -0.005 0.000 0.264 2074 T C 2.104 176.799 174.700 -0.008 0.000 1.042 2074 T CA 4.266 66.361 62.100 -0.008 0.000 1.140 2074 T CB 0.065 68.927 68.868 -0.009 0.000 0.870 2074 T HN -0.301 7.917 8.240 -0.013 0.014 0.445 2075 L N 1.234 122.450 121.223 -0.012 0.000 2.042 2075 L HA -0.309 4.026 4.340 -0.009 0.000 0.210 2075 L C 0.553 177.419 176.870 -0.008 0.000 1.076 2075 L CA 2.821 57.654 54.840 -0.011 0.000 0.749 2075 L CB -0.245 41.804 42.059 -0.018 0.000 0.893 2075 L HN 0.087 8.307 8.230 -0.016 0.000 0.432 2076 K N -4.601 115.794 120.400 -0.008 0.000 2.442 2076 K HA -0.156 4.160 4.320 -0.006 0.000 0.198 2076 K C 0.210 176.808 176.600 -0.004 0.000 1.042 2076 K CA 0.909 57.193 56.287 -0.006 0.000 0.958 2076 K CB -0.168 32.328 32.500 -0.007 0.000 0.766 2076 K HN -0.610 7.634 8.250 -0.010 0.000 0.474 2077 S N 0.572 116.270 115.700 -0.003 0.000 2.584 2077 S HA 0.007 4.477 4.470 -0.001 0.000 0.270 2077 S C -1.574 173.026 174.600 0.000 0.000 1.346 2077 S CA -0.714 57.485 58.200 -0.001 0.000 1.018 2077 S CB 0.110 63.310 63.200 -0.000 0.000 0.899 2077 S HN -0.748 7.398 8.310 -0.004 0.162 0.542 2078 P HA 0.069 4.490 4.420 0.002 0.000 0.272 2078 P C -1.392 175.910 177.300 0.004 0.000 1.230 2078 P CA -0.475 62.627 63.100 0.002 0.000 0.788 2078 P CB 0.462 32.164 31.700 0.002 0.000 0.949 2079 S N 1.189 116.892 115.700 0.005 0.000 2.555 2079 S HA -0.150 4.325 4.470 0.008 0.000 0.293 2079 S C -0.005 174.599 174.600 0.007 0.000 1.248 2079 S CA 1.134 59.338 58.200 0.007 0.000 1.096 2079 S CB -0.034 63.170 63.200 0.007 0.000 0.881 2079 S HN 0.073 8.385 8.310 0.004 0.000 0.498 2080 S N 5.504 121.209 115.700 0.008 0.000 2.567 2080 S HA 0.424 4.899 4.470 0.008 0.000 0.270 2080 S C -1.794 172.813 174.600 0.011 0.000 1.152 2080 S CA -2.595 55.610 58.200 0.008 0.000 0.835 2080 S CB 0.872 64.076 63.200 0.007 0.000 1.115 2080 S HN -0.173 8.143 8.310 0.009 0.000 0.459 2081 P HA -0.046 4.383 4.420 0.015 0.000 0.223 2081 P C 1.160 178.467 177.300 0.012 0.000 1.151 2081 P CA 1.962 65.070 63.100 0.013 0.000 0.787 2081 P CB 0.326 32.033 31.700 0.011 0.000 0.788 2082 Q N -1.751 118.054 119.800 0.009 0.000 2.119 2082 Q HA -0.241 4.104 4.340 0.008 0.000 0.201 2082 Q C 2.456 178.462 176.000 0.009 0.000 0.972 2082 Q CA 3.506 59.314 55.803 0.008 0.000 0.847 2082 Q CB -1.100 27.642 28.738 0.006 0.000 0.903 2082 Q HN 0.444 8.687 8.270 0.008 0.032 0.433 2083 Q N 0.469 120.274 119.800 0.009 0.000 2.084 2083 Q HA -0.432 3.912 4.340 0.006 0.000 0.202 2083 Q C 1.704 177.712 176.000 0.013 0.000 0.978 2083 Q CA 3.573 59.381 55.803 0.009 0.000 0.844 2083 Q CB -0.336 28.407 28.738 0.008 0.000 0.898 2083 Q HN -0.466 7.714 8.270 0.009 0.096 0.426 2084 Q N -0.734 119.077 119.800 0.018 0.000 2.061 2084 Q HA -0.432 3.926 4.340 0.029 0.000 0.204 2084 Q C 2.306 178.320 176.000 0.023 0.000 0.984 2084 Q CA 3.224 59.042 55.803 0.025 0.000 0.846 2084 Q CB -0.243 28.512 28.738 0.028 0.000 0.902 2084 Q HN -0.643 7.638 8.270 0.017 0.000 0.421 2085 Q N -0.366 119.445 119.800 0.018 0.000 2.084 2085 Q HA -0.359 3.992 4.340 0.018 0.000 0.202 2085 Q C 2.519 178.527 176.000 0.013 0.000 0.978 2085 Q CA 3.044 58.856 55.803 0.016 0.000 0.844 2085 Q CB -0.579 28.166 28.738 0.012 0.000 0.898 2085 Q HN -0.472 7.808 8.270 0.016 0.000 0.426 2086 Q N -0.899 118.907 119.800 0.010 0.000 2.084 2086 Q HA -0.278 4.066 4.340 0.006 0.000 0.202 2086 Q C 2.733 178.736 176.000 0.006 0.000 0.978 2086 Q CA 2.939 58.746 55.803 0.006 0.000 0.844 2086 Q CB -0.186 28.553 28.738 0.003 0.000 0.898 2086 Q HN -0.099 8.177 8.270 0.010 0.000 0.426 2087 V N 0.844 120.763 119.914 0.009 0.000 2.295 2087 V HA -0.603 3.515 4.120 -0.004 0.000 0.246 2087 V C 1.897 178.001 176.094 0.016 0.000 1.049 2087 V CA 4.667 66.971 62.300 0.007 0.000 1.024 2087 V CB -0.296 31.534 31.823 0.013 0.000 0.648 2087 V HN -0.069 8.128 8.190 0.011 0.000 0.447 2088 L N -0.954 120.284 121.223 0.026 0.000 2.046 2088 L HA -0.486 3.880 4.340 0.042 0.000 0.208 2088 L C 2.157 179.040 176.870 0.022 0.000 1.077 2088 L CA 3.606 58.465 54.840 0.032 0.000 0.747 2088 L CB -0.777 41.302 42.059 0.032 0.000 0.896 2088 L HN -0.162 8.083 8.230 0.026 0.000 0.432 2089 N N -0.338 118.371 118.700 0.015 0.000 2.069 2089 N HA -0.328 4.419 4.740 0.011 0.000 0.191 2089 N C 2.699 178.214 175.510 0.007 0.000 1.031 2089 N CA 3.065 56.121 53.050 0.010 0.000 0.852 2089 N CB -0.410 38.081 38.487 0.007 0.000 1.018 2089 N HN -0.026 8.362 8.380 0.014 0.000 0.423 2090 I N -0.110 120.462 120.570 0.003 0.000 2.179 2090 I HA -0.487 3.682 4.170 -0.003 0.000 0.242 2090 I C 2.284 178.400 176.117 -0.002 0.000 1.088 2090 I CA 3.924 65.222 61.300 -0.003 0.000 1.357 2090 I CB -0.018 37.976 38.000 -0.011 0.000 1.051 2090 I HN -0.042 8.170 8.210 0.004 0.000 0.409 2091 L N -0.369 120.856 121.223 0.003 0.000 2.056 2091 L HA -0.291 4.211 4.340 -0.002 -0.163 0.207 2091 L C 2.756 179.638 176.870 0.021 0.000 1.078 2091 L CA 2.599 57.445 54.840 0.011 0.000 0.749 2091 L CB -0.312 41.764 42.059 0.028 0.000 0.901 2091 L HN 0.068 8.302 8.230 0.005 0.000 0.433 2092 K N -3.215 117.198 120.400 0.022 0.000 2.281 2092 K HA -0.229 4.107 4.320 0.027 0.000 0.203 2092 K C 1.211 177.820 176.600 0.015 0.000 1.046 2092 K CA 1.578 57.878 56.287 0.021 0.000 0.938 2092 K CB -0.921 31.591 32.500 0.019 0.000 0.737 2092 K HN 0.013 8.276 8.250 0.022 0.000 0.458 2093 S N -3.141 112.565 115.700 0.010 0.000 2.453 2093 S HA -0.119 4.355 4.470 0.007 0.000 0.231 2093 S C -0.429 174.175 174.600 0.007 0.000 1.005 2093 S CA 1.840 60.044 58.200 0.007 0.000 0.949 2093 S CB 0.718 63.920 63.200 0.003 0.000 0.774 2093 S HN -0.462 7.815 8.310 0.009 0.039 0.510 2094 N N -2.091 116.615 118.700 0.009 0.000 2.765 2094 N HA 0.545 5.290 4.740 0.009 0.000 0.277 2094 N C -2.063 173.457 175.510 0.018 0.000 1.750 2094 N CA -2.536 50.520 53.050 0.009 0.000 0.827 2094 N CB -0.955 37.534 38.487 0.002 0.000 1.200 2094 N HN -0.352 7.877 8.380 0.010 0.157 0.494 2095 P HA -0.350 4.093 4.420 0.037 0.000 0.217 2095 P C 1.149 178.471 177.300 0.035 0.000 1.151 2095 P CA 2.647 65.765 63.100 0.030 0.000 0.849 2095 P CB 0.318 32.032 31.700 0.024 0.000 0.787 2096 Q N -3.049 116.768 119.800 0.027 0.000 2.047 2096 Q HA -0.352 4.005 4.340 0.028 0.000 0.211 2096 Q C 2.579 178.603 176.000 0.040 0.000 1.005 2096 Q CA 3.322 59.142 55.803 0.028 0.000 0.866 2096 Q CB -1.012 27.738 28.738 0.019 0.000 0.938 2096 Q HN 0.544 8.804 8.270 0.021 0.023 0.414 2097 L N -5.102 116.144 121.223 0.038 0.000 2.209 2097 L HA 0.070 4.445 4.340 0.057 0.000 0.207 2097 L C 1.715 178.643 176.870 0.096 0.000 1.094 2097 L CA 2.478 57.347 54.840 0.048 0.000 0.790 2097 L CB -0.729 41.338 42.059 0.012 0.000 0.932 2097 L HN -0.792 7.454 8.230 0.027 0.000 0.447 2098 M N -0.786 118.871 119.600 0.095 0.000 2.254 2098 M HA -0.148 4.482 4.480 0.250 0.000 0.265 2098 M C 1.940 178.356 176.300 0.192 0.000 1.066 2098 M CA 3.204 58.608 55.300 0.173 0.000 1.123 2098 M CB -0.651 32.023 32.600 0.123 0.000 1.388 2098 M HN -0.717 7.609 8.290 0.061 0.000 0.425 2099 A N -0.777 122.111 122.820 0.113 0.000 1.898 2099 A HA -0.254 4.108 4.320 0.070 0.000 0.216 2099 A C 1.613 179.243 177.584 0.078 0.000 1.181 2099 A CA 2.939 55.023 52.037 0.078 0.000 0.620 2099 A CB -1.052 17.978 19.000 0.050 0.000 0.819 2099 A HN 0.476 8.678 8.150 0.088 0.000 0.442 2100 A N -1.262 121.615 122.820 0.094 0.000 1.930 2100 A HA -0.233 4.121 4.320 0.057 0.000 0.217 2100 A C 1.682 179.343 177.584 0.128 0.000 1.175 2100 A CA 2.685 54.775 52.037 0.089 0.000 0.627 2100 A CB -0.699 18.351 19.000 0.082 0.000 0.815 2100 A HN -0.530 7.677 8.150 0.095 0.000 0.443 2101 F N 0.364 120.326 119.950 0.020 0.000 2.075 2101 F HA -0.324 4.216 4.527 0.022 0.000 0.297 2101 F C 1.389 177.213 175.800 0.040 0.000 1.113 2101 F CA 2.670 60.686 58.000 0.025 0.000 1.218 2101 F CB 0.445 39.459 39.000 0.023 0.000 0.984 2101 F HN -0.414 8.066 8.300 0.300 0.000 0.472 2102 I N -0.330 120.139 120.570 -0.168 0.000 2.226 2102 I HA -0.530 3.353 4.170 -0.479 0.000 0.245 2102 I C 1.280 177.307 176.117 -0.150 0.000 1.100 2102 I CA 2.474 63.629 61.300 -0.242 0.000 1.374 2102 I CB -0.731 37.233 38.000 -0.060 0.000 1.057 2102 I HN 0.313 8.591 8.210 0.112 0.000 0.413 2103 K N -0.504 119.856 120.400 -0.066 0.000 2.103 2103 K HA -0.489 3.808 4.320 -0.039 0.000 0.207 2103 K C 2.374 178.946 176.600 -0.046 0.000 1.048 2103 K CA 3.589 59.852 56.287 -0.039 0.000 0.930 2103 K CB -0.310 32.185 32.500 -0.008 0.000 0.716 2103 K HN -0.331 7.903 8.250 -0.026 0.000 0.444 2104 Q N -1.391 118.375 119.800 -0.057 0.000 2.083 2104 Q HA -0.223 4.104 4.340 -0.023 0.000 0.198 2104 Q C 2.100 178.047 176.000 -0.087 0.000 0.969 2104 Q CA 2.334 58.109 55.803 -0.048 0.000 0.838 2104 Q CB -0.246 28.488 28.738 -0.007 0.000 0.900 2104 Q HN -0.431 7.807 8.270 -0.054 0.000 0.436 2105 R N -3.112 117.272 120.500 -0.194 0.000 2.075 2105 R HA -0.106 4.139 4.340 -0.159 0.000 0.232 2105 R C 2.684 178.994 176.300 0.017 0.000 1.126 2105 R CA 1.953 57.942 56.100 -0.185 0.000 0.963 2105 R CB -0.030 30.010 30.300 -0.434 0.000 0.858 2105 R HN 0.028 8.049 8.270 -0.296 0.071 0.435 2106 T N 0.678 115.249 114.554 0.029 0.000 2.803 2106 T HA -0.264 4.192 4.350 0.176 0.000 0.269 2106 T C 1.654 176.387 174.700 0.054 0.000 1.052 2106 T CA 3.826 65.965 62.100 0.064 0.000 1.136 2106 T CB -0.156 68.693 68.868 -0.031 0.000 0.864 2106 T HN 0.297 8.506 8.240 -0.052 0.000 0.467 2107 A N -0.454 122.377 122.820 0.018 0.000 2.172 2107 A HA -0.058 4.270 4.320 0.012 0.000 0.216 2107 A C 0.782 178.376 177.584 0.018 0.000 1.154 2107 A CA 2.129 54.173 52.037 0.012 0.000 0.701 2107 A CB -0.373 18.626 19.000 -0.002 0.000 0.789 2107 A HN -0.206 7.925 8.150 -0.003 0.017 0.465 2108 K N -5.248 115.165 120.400 0.022 0.000 2.520 2108 K HA 0.180 4.503 4.320 0.004 0.000 0.206 2108 K C -1.185 175.410 176.600 -0.008 0.000 1.122 2108 K CA -1.178 55.109 56.287 -0.001 0.000 1.045 2108 K CB 0.982 33.463 32.500 -0.031 0.000 0.932 2108 K HN -0.255 7.823 8.250 0.032 0.192 0.571 2109 Y N 2.249 122.519 120.300 -0.051 0.000 2.497 2109 Y HA -0.207 4.313 4.550 -0.049 0.000 0.334 2109 Y C -0.089 175.794 175.900 -0.029 0.000 1.199 2109 Y CA 1.654 59.726 58.100 -0.047 0.000 1.425 2109 Y CB 0.683 39.109 38.460 -0.057 0.000 1.291 2109 Y HN -0.676 7.707 8.280 0.172 0.000 0.562 2110 V N 7.877 127.800 119.914 0.014 0.000 2.447 2110 V HA 0.153 4.328 4.120 0.093 0.000 0.292 2110 V C -0.802 175.359 176.094 0.111 0.000 1.021 2110 V CA 0.192 62.523 62.300 0.053 0.000 0.850 2110 V CB 1.339 33.145 31.823 -0.029 0.000 1.005 2110 V HN 0.328 8.306 8.190 -0.353 0.000 0.426 2111 A N 7.829 130.747 122.820 0.163 0.000 2.307 2111 A HA 0.067 4.504 4.320 0.195 0.000 0.218 2111 A C -0.136 177.493 177.584 0.075 0.000 1.228 2111 A CA 0.793 52.919 52.037 0.147 0.000 0.857 2111 A CB 0.232 19.306 19.000 0.124 0.000 0.897 2111 A HN 0.366 8.604 8.150 0.147 0.000 0.495 2112 N N -2.064 116.665 118.700 0.049 0.000 3.157 2112 N HA 0.236 4.994 4.740 0.030 0.000 0.291 2112 N C -2.032 173.488 175.510 0.017 0.000 1.515 2112 N CA -0.323 52.745 53.050 0.030 0.000 0.807 2112 N CB 2.104 40.606 38.487 0.025 0.000 1.672 2112 N HN -0.143 8.198 8.380 0.048 0.067 0.592 2113 Q N 0.223 120.030 119.800 0.012 0.000 2.423 2113 Q HA 0.466 4.808 4.340 0.004 0.000 0.278 2113 Q C -2.277 173.726 176.000 0.006 0.000 1.097 2113 Q CA -2.017 53.790 55.803 0.007 0.000 0.809 2113 Q CB 1.245 29.987 28.738 0.006 0.000 1.391 2113 Q HN 0.211 8.489 8.270 0.014 0.000 0.428 2114 P HA 0.068 4.490 4.420 0.003 0.000 0.277 2114 P C -0.277 177.025 177.300 0.003 0.000 1.276 2114 P CA -0.658 62.443 63.100 0.003 0.000 0.788 2114 P CB 0.822 32.523 31.700 0.001 0.000 1.114 2115 G N -0.578 108.224 108.800 0.002 0.000 2.526 2115 G HA2 -0.009 3.953 3.960 0.003 0.000 0.293 2115 G HA3 -0.009 3.953 3.960 0.002 0.000 0.293 2115 G C -1.031 173.871 174.900 0.002 0.000 0.882 2115 G CA 0.096 45.197 45.100 0.002 0.000 1.656 2115 G HN 0.178 8.470 8.290 0.002 0.000 0.474 2116 M N 2.144 121.745 119.600 0.002 0.000 2.755 2116 M HA 0.467 4.948 4.480 0.001 0.000 0.298 2116 M C -1.177 175.125 176.300 0.002 0.000 1.251 2116 M CA -0.970 54.331 55.300 0.002 0.000 0.817 2116 M CB 2.345 34.946 32.600 0.001 0.000 1.760 2116 M HN -0.185 8.107 8.290 0.003 0.000 0.473 2117 Q N 0.000 119.801 119.800 0.002 0.000 0.000 2117 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 2117 Q CA 0.000 55.804 55.803 0.002 0.000 0.000 2117 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 2117 Q HN 0.000 8.271 8.270 0.001 0.000 0.000