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 2cka_1_A DATA FIRST_RESID 2028 DATA SEQUENCE LDVDLETRIP VINKVDGTLL VGEDAPRRAE LEMWLQGHPE FAVDPRFLAY DATA SEQUENCE MEDRRKQK 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 2028 L HA 0.000 4.341 4.340 0.001 0.000 0.249 2028 L C 0.000 176.874 176.870 0.007 0.000 1.165 2028 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2028 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 2029 D N 1.305 121.715 120.400 0.016 0.000 3.145 2029 D HA 0.139 4.793 4.640 0.023 0.000 0.345 2029 D C -1.559 174.768 176.300 0.045 0.000 1.391 2029 D CA -0.193 53.823 54.000 0.027 0.000 0.930 2029 D CB 2.515 43.330 40.800 0.025 0.000 1.451 2029 D HN -0.244 8.138 8.370 0.019 0.000 0.555 2030 V N -0.085 119.865 119.914 0.061 0.000 3.431 2030 V HA 0.075 4.263 4.120 0.114 0.000 0.253 2030 V C -0.897 175.240 176.094 0.072 0.000 1.184 2030 V CA 0.064 62.421 62.300 0.095 0.000 1.104 2030 V CB 1.208 33.106 31.823 0.124 0.000 0.799 2030 V HN 0.081 8.302 8.190 0.053 0.000 0.462 2031 D N -1.519 118.909 120.400 0.047 0.000 2.946 2031 D HA -0.310 4.345 4.640 0.026 0.000 0.202 2031 D C 0.768 177.080 176.300 0.021 0.000 1.068 2031 D CA 1.815 55.834 54.000 0.031 0.000 1.011 2031 D CB -0.089 40.729 40.800 0.030 0.000 1.105 2031 D HN -0.107 8.658 8.370 0.044 -0.368 0.425 2032 L N -7.394 113.843 121.223 0.023 0.000 4.423 2032 L HA -0.660 3.685 4.340 0.008 0.000 0.380 2032 L C 0.046 176.908 176.870 -0.013 0.000 0.737 2032 L CA 3.099 57.943 54.840 0.006 0.000 2.597 2032 L CB -1.632 40.430 42.059 0.006 0.000 0.969 2032 L HN 0.459 8.595 8.230 0.037 0.116 0.664 2033 E N -1.982 118.212 120.200 -0.010 0.000 2.481 2033 E HA -0.097 4.232 4.350 -0.035 0.000 0.195 2033 E C 0.559 177.137 176.600 -0.036 0.000 1.047 2033 E CA 0.413 56.798 56.400 -0.025 0.000 0.867 2033 E CB 0.049 29.739 29.700 -0.017 0.000 0.858 2033 E HN -0.454 7.803 8.360 0.001 0.104 0.513 2034 T N 1.665 116.204 114.554 -0.025 0.000 2.802 2034 T HA -0.131 4.201 4.350 -0.029 0.000 0.305 2034 T C -1.048 173.591 174.700 -0.101 0.000 1.053 2034 T CA 0.302 62.382 62.100 -0.034 0.000 1.058 2034 T CB 1.350 70.233 68.868 0.025 0.000 0.988 2034 T HN -0.381 7.787 8.240 -0.006 0.068 0.539 2035 R N 3.518 123.936 120.500 -0.137 0.000 2.229 2035 R HA 0.368 4.738 4.340 -0.221 -0.162 0.332 2035 R C -0.003 176.102 176.300 -0.324 0.000 0.989 2035 R CA -2.105 53.868 56.100 -0.213 0.000 0.842 2035 R CB 0.221 30.409 30.300 -0.188 0.000 1.119 2035 R HN 0.188 8.394 8.270 -0.106 0.000 0.456 2036 I N 6.185 126.531 120.570 -0.375 0.000 2.337 2036 I HA 0.117 3.782 4.170 -0.842 0.000 0.291 2036 I C -2.182 173.669 176.117 -0.443 0.000 1.046 2036 I CA -4.319 56.665 61.300 -0.527 0.000 1.324 2036 I CB -0.735 37.040 38.000 -0.375 0.000 1.409 2036 I HN -0.229 7.787 8.210 -0.323 0.000 0.494 2037 P HA 0.157 4.649 4.420 -0.215 -0.201 0.271 2037 P C -0.923 176.291 177.300 -0.143 0.000 1.226 2037 P CA -0.617 62.329 63.100 -0.257 0.000 0.765 2037 P CB 0.143 31.726 31.700 -0.195 0.000 0.835 2038 V N -0.285 119.596 119.914 -0.056 0.000 2.864 2038 V HA 0.882 5.183 4.120 0.108 -0.116 0.314 2038 V C -1.944 174.294 176.094 0.240 0.000 1.073 2038 V CA -2.528 59.839 62.300 0.111 0.000 0.956 2038 V CB 3.885 35.809 31.823 0.169 0.000 1.023 2038 V HN -0.018 8.121 8.190 -0.085 0.000 0.435 2039 I N 1.402 122.152 120.570 0.299 0.000 2.582 2039 I HA 0.708 5.237 4.170 0.266 -0.199 0.292 2039 I C -2.496 173.731 176.117 0.184 0.000 1.066 2039 I CA -3.069 58.376 61.300 0.241 0.000 1.053 2039 I CB 4.087 42.159 38.000 0.120 0.000 1.241 2039 I HN 0.902 9.283 8.210 0.286 0.000 0.421 2040 N N 8.962 127.639 118.700 -0.039 0.000 2.420 2040 N HA -0.001 4.475 4.740 -0.722 -0.170 0.262 2040 N C 0.757 176.146 175.510 -0.201 0.000 1.144 2040 N CA 0.617 53.384 53.050 -0.472 0.000 0.952 2040 N CB 0.707 38.782 38.487 -0.686 0.000 1.081 2040 N HN 0.617 8.927 8.380 0.064 0.108 0.480 2041 K N 6.680 126.988 120.400 -0.154 0.000 2.439 2041 K HA -0.148 4.149 4.320 -0.039 0.000 0.197 2041 K C 0.399 176.952 176.600 -0.078 0.000 1.041 2041 K CA 1.256 57.500 56.287 -0.071 0.000 0.970 2041 K CB -0.256 32.224 32.500 -0.033 0.000 0.773 2041 K HN 1.063 9.091 8.250 -0.188 0.109 0.479 2042 V N -0.267 119.574 119.914 -0.121 0.000 2.403 2042 V HA -0.117 3.965 4.120 -0.065 0.000 0.239 2042 V C 1.460 177.505 176.094 -0.082 0.000 1.041 2042 V CA 2.336 64.581 62.300 -0.092 0.000 1.051 2042 V CB 0.316 32.077 31.823 -0.103 0.000 0.704 2042 V HN -0.510 7.704 8.190 -0.186 -0.135 0.472 2043 D N -1.760 118.574 120.400 -0.111 0.000 2.107 2043 D HA -0.090 4.515 4.640 -0.057 0.000 0.204 2043 D C 0.871 177.139 176.300 -0.053 0.000 0.978 2043 D CA 1.827 55.780 54.000 -0.079 0.000 0.852 2043 D CB 2.329 43.073 40.800 -0.093 0.000 1.008 2043 D HN 0.249 9.001 8.370 -0.168 -0.483 0.458 2044 G N -1.574 107.190 108.800 -0.060 0.000 2.551 2044 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.186 2044 G HA3 -0.240 3.756 3.960 -0.018 -0.046 0.186 2044 G C 0.301 175.205 174.900 0.007 0.000 1.002 2044 G CA -0.284 44.803 45.100 -0.021 0.000 0.723 2044 G HN -0.472 7.757 8.290 -0.102 0.000 0.481 2045 T N 5.599 120.158 114.554 0.010 0.000 2.778 2045 T HA -0.229 4.157 4.350 0.059 0.000 0.282 2045 T C -1.269 173.508 174.700 0.130 0.000 0.983 2045 T CA 2.224 64.367 62.100 0.071 0.000 1.193 2045 T CB 0.459 69.392 68.868 0.107 0.000 0.938 2045 T HN -0.230 8.284 8.240 -0.022 -0.287 0.523 2046 L N 7.651 128.936 121.223 0.103 0.000 2.282 2046 L HA 0.500 5.076 4.340 0.141 -0.151 0.288 2046 L C -1.237 175.684 176.870 0.085 0.000 1.033 2046 L CA -1.024 53.877 54.840 0.103 0.000 0.807 2046 L CB 1.948 44.042 42.059 0.060 0.000 1.209 2046 L HN 0.162 8.436 8.230 0.074 0.000 0.423 2047 L N 8.155 129.427 121.223 0.081 0.000 2.296 2047 L HA 0.432 4.779 4.340 0.011 0.000 0.286 2047 L C -1.742 175.092 176.870 -0.060 0.000 1.023 2047 L CA -0.772 54.072 54.840 0.007 0.000 0.812 2047 L CB 0.881 42.923 42.059 -0.028 0.000 1.223 2047 L HN 1.180 9.368 8.230 0.113 0.109 0.421 2048 V N -3.645 116.227 119.914 -0.070 0.000 3.141 2048 V HA 0.299 4.341 4.120 -0.130 0.000 0.312 2048 V C 0.056 176.087 176.094 -0.104 0.000 1.157 2048 V CA -2.754 59.488 62.300 -0.096 0.000 1.041 2048 V CB 2.931 34.714 31.823 -0.066 0.000 1.071 2048 V HN 0.034 8.193 8.190 -0.052 0.000 0.441 2049 G N 0.936 109.667 108.800 -0.114 0.000 2.527 2049 G HA2 -0.387 3.523 3.960 -0.083 0.000 0.268 2049 G HA3 -0.387 3.515 3.960 -0.097 0.000 0.268 2049 G C 0.368 175.191 174.900 -0.127 0.000 1.175 2049 G CA 1.076 46.114 45.100 -0.103 0.000 0.962 2049 G HN 0.193 8.409 8.290 -0.124 0.000 0.560 2050 E N 2.387 122.522 120.200 -0.109 0.000 2.489 2050 E HA -0.046 4.217 4.350 -0.146 0.000 0.193 2050 E C -0.502 176.015 176.600 -0.137 0.000 1.057 2050 E CA -0.084 56.243 56.400 -0.122 0.000 0.866 2050 E CB -0.146 29.499 29.700 -0.091 0.000 0.916 2050 E HN 0.279 8.587 8.360 -0.087 0.000 0.500 2051 D N -0.165 120.157 120.400 -0.129 0.000 2.194 2051 D HA -0.125 4.449 4.640 -0.109 0.000 0.204 2051 D C -0.544 175.628 176.300 -0.214 0.000 0.964 2051 D CA 1.306 55.229 54.000 -0.128 0.000 0.846 2051 D CB 0.739 41.490 40.800 -0.083 0.000 0.962 2051 D HN -0.684 7.545 8.370 -0.114 0.073 0.490 2052 A N 1.107 123.777 122.820 -0.250 0.000 2.354 2052 A HA 0.343 4.384 4.320 -0.464 0.000 0.269 2052 A C -2.107 175.195 177.584 -0.470 0.000 1.109 2052 A CA -2.134 49.675 52.037 -0.380 0.000 0.800 2052 A CB 0.056 18.875 19.000 -0.302 0.000 1.045 2052 A HN -0.665 7.244 8.150 -0.200 0.121 0.489 2053 P HA -0.016 4.056 4.420 -0.579 0.000 0.272 2053 P C -0.849 176.191 177.300 -0.433 0.000 1.240 2053 P CA -0.674 62.002 63.100 -0.707 0.000 0.791 2053 P CB 0.959 31.910 31.700 -1.249 0.000 0.978 2054 R N -2.243 118.070 120.500 -0.311 0.000 2.641 2054 R HA 0.028 4.397 4.340 -0.188 -0.142 0.269 2054 R C 2.049 178.241 176.300 -0.180 0.000 1.074 2054 R CA 0.493 56.473 56.100 -0.201 0.000 1.133 2054 R CB 0.498 30.718 30.300 -0.133 0.000 1.029 2054 R HN -0.069 8.365 8.270 -0.309 -0.350 0.488 2055 R N 2.332 122.755 120.500 -0.129 0.000 2.120 2055 R HA -0.309 3.969 4.340 -0.104 0.000 0.234 2055 R C 1.506 177.781 176.300 -0.043 0.000 1.123 2055 R CA 2.335 58.385 56.100 -0.083 0.000 0.975 2055 R CB -0.574 29.700 30.300 -0.043 0.000 0.866 2055 R HN 0.576 8.774 8.270 -0.120 0.000 0.446 2056 A N -3.005 119.791 122.820 -0.041 0.000 1.902 2056 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 2056 A C 1.248 178.828 177.584 -0.007 0.000 1.181 2056 A CA 2.835 54.862 52.037 -0.017 0.000 0.623 2056 A CB -0.671 18.317 19.000 -0.019 0.000 0.818 2056 A HN -0.291 7.807 8.150 -0.054 0.020 0.443 2057 E N -2.986 117.196 120.200 -0.030 0.000 2.318 2057 E HA -0.093 4.278 4.350 0.036 0.000 0.193 2057 E C 1.841 178.479 176.600 0.063 0.000 0.998 2057 E CA 1.114 57.518 56.400 0.008 0.000 0.859 2057 E CB 0.091 29.773 29.700 -0.030 0.000 0.812 2057 E HN -0.788 7.436 8.360 -0.069 0.095 0.492 2058 L N 1.539 122.760 121.223 -0.003 0.000 2.051 2058 L HA -0.443 3.933 4.340 0.060 0.000 0.214 2058 L C 1.468 178.436 176.870 0.163 0.000 1.076 2058 L CA 3.309 58.180 54.840 0.052 0.000 0.758 2058 L CB -0.938 41.096 42.059 -0.042 0.000 0.890 2058 L HN 0.084 8.141 8.230 -0.063 0.134 0.433 2059 E N -1.126 119.137 120.200 0.106 0.000 2.049 2059 E HA -0.370 4.041 4.350 0.101 0.000 0.198 2059 E C 2.489 179.162 176.600 0.121 0.000 1.007 2059 E CA 2.984 59.445 56.400 0.101 0.000 0.809 2059 E CB -0.493 29.248 29.700 0.068 0.000 0.749 2059 E HN -0.395 7.993 8.360 0.068 0.013 0.450 2060 M N -1.037 118.639 119.600 0.126 0.000 2.288 2060 M HA -0.129 4.650 4.480 0.084 -0.249 0.266 2060 M C 2.327 178.723 176.300 0.161 0.000 1.072 2060 M CA 2.935 58.306 55.300 0.117 0.000 1.132 2060 M CB 0.364 33.023 32.600 0.099 0.000 1.386 2060 M HN -0.698 7.662 8.290 0.117 0.000 0.432 2061 W N 1.232 122.537 121.300 0.009 0.000 2.355 2061 W HA -0.404 4.265 4.660 0.015 0.000 0.309 2061 W C 1.679 178.226 176.519 0.048 0.000 1.206 2061 W CA 4.876 62.224 57.345 0.006 0.000 1.284 2061 W CB 0.073 29.504 29.460 -0.048 0.000 1.145 2061 W HN 0.310 8.586 8.180 0.334 0.105 0.502 2062 L N -3.465 117.918 121.223 0.267 0.000 2.141 2062 L HA -0.437 3.966 4.340 0.104 0.000 0.209 2062 L C 2.479 179.386 176.870 0.062 0.000 1.094 2062 L CA 2.302 57.239 54.840 0.161 0.000 0.763 2062 L CB -0.383 41.807 42.059 0.219 0.000 0.908 2062 L HN 0.063 8.509 8.230 0.360 0.000 0.437 2063 Q N -1.801 118.033 119.800 0.057 0.000 2.170 2063 Q HA -0.316 4.036 4.340 0.020 0.000 0.203 2063 Q C 2.416 178.398 176.000 -0.029 0.000 0.976 2063 Q CA 2.518 58.332 55.803 0.020 0.000 0.858 2063 Q CB -0.369 28.385 28.738 0.028 0.000 0.907 2063 Q HN -0.611 7.608 8.270 0.092 0.106 0.433 2064 G N -2.169 106.602 108.800 -0.048 0.000 2.430 2064 G HA2 -0.186 3.738 3.960 -0.059 0.000 0.216 2064 G HA3 -0.186 3.706 3.960 -0.112 0.000 0.216 2064 G C -0.877 173.889 174.900 -0.224 0.000 1.146 2064 G CA 0.825 45.864 45.100 -0.101 0.000 0.793 2064 G HN -0.481 7.675 8.290 -0.031 0.115 0.537 2065 H N -1.256 117.707 119.070 -0.179 0.000 2.974 2065 H HA 0.372 4.874 4.556 -0.090 0.000 0.285 2065 H C -1.720 173.581 175.328 -0.046 0.000 1.227 2065 H CA -2.559 53.414 56.048 -0.126 0.000 1.569 2065 H CB 1.856 31.527 29.762 -0.152 0.000 1.648 2065 H HN -0.901 7.212 8.280 -0.052 0.136 0.521 2066 P HA -0.017 4.444 4.420 0.068 0.000 0.239 2066 P C 0.048 177.368 177.300 0.034 0.000 1.184 2066 P CA 0.815 63.938 63.100 0.039 0.000 0.760 2066 P CB 0.268 31.968 31.700 0.001 0.000 0.884 2067 E N -2.440 117.768 120.200 0.014 0.000 2.110 2067 E HA -0.221 4.064 4.350 -0.109 0.000 0.193 2067 E C 0.068 176.553 176.600 -0.192 0.000 0.988 2067 E CA 2.628 58.955 56.400 -0.121 0.000 0.804 2067 E CB 0.193 29.763 29.700 -0.216 0.000 0.745 2067 E HN 0.436 8.732 8.360 0.056 0.098 0.458 2068 F N -2.697 117.267 119.950 0.023 0.000 2.379 2068 F HA 0.422 5.216 4.527 0.089 -0.214 0.332 2068 F C -1.298 174.567 175.800 0.109 0.000 1.096 2068 F CA -0.233 57.818 58.000 0.085 0.000 1.105 2068 F CB 1.844 40.937 39.000 0.154 0.000 1.189 2068 F HN -0.732 7.693 8.300 0.243 0.021 0.515 2069 A N -0.097 122.912 122.820 0.315 0.000 2.564 2069 A HA 0.396 4.852 4.320 0.226 0.000 0.288 2069 A C -2.210 175.502 177.584 0.213 0.000 1.164 2069 A CA -1.577 50.593 52.037 0.222 0.000 0.712 2069 A CB 3.067 22.149 19.000 0.137 0.000 1.303 2069 A HN 0.692 9.039 8.150 0.328 0.000 0.418 2070 V N -3.343 116.667 119.914 0.161 0.000 2.811 2070 V HA 0.126 4.416 4.120 0.094 -0.114 0.302 2070 V C -0.662 175.512 176.094 0.133 0.000 1.063 2070 V CA -0.818 61.559 62.300 0.128 0.000 1.088 2070 V CB 0.546 32.453 31.823 0.140 0.000 0.982 2070 V HN 0.057 8.337 8.190 0.150 0.000 0.485 2071 D N 4.080 124.548 120.400 0.113 0.000 2.434 2071 D HA 0.066 4.774 4.640 0.113 0.000 0.252 2071 D C -0.336 176.071 176.300 0.178 0.000 1.185 2071 D CA -1.358 52.720 54.000 0.130 0.000 0.886 2071 D CB 1.715 42.577 40.800 0.103 0.000 1.148 2071 D HN 0.194 8.506 8.370 0.051 0.089 0.483 2072 P HA -0.155 4.339 4.420 0.124 0.000 0.220 2072 P C 1.102 178.477 177.300 0.125 0.000 1.148 2072 P CA 1.892 65.064 63.100 0.119 0.000 0.803 2072 P CB 0.151 31.901 31.700 0.083 0.000 0.782 2073 R N -2.261 118.318 120.500 0.133 0.000 2.148 2073 R HA -0.120 4.280 4.340 0.100 0.000 0.223 2073 R C 1.849 178.257 176.300 0.180 0.000 1.088 2073 R CA 2.046 58.222 56.100 0.127 0.000 0.985 2073 R CB -0.981 29.379 30.300 0.100 0.000 0.880 2073 R HN 0.257 8.819 8.270 0.129 -0.215 0.451 2074 F N 0.826 120.817 119.950 0.069 0.000 2.234 2074 F HA -0.223 4.370 4.527 0.111 0.000 0.299 2074 F C 1.258 177.146 175.800 0.147 0.000 1.087 2074 F CA 3.347 61.406 58.000 0.098 0.000 1.340 2074 F CB 0.201 39.228 39.000 0.046 0.000 1.031 2074 F HN -0.169 8.458 8.300 0.314 -0.140 0.500 2075 L N -1.820 119.496 121.223 0.154 0.000 2.093 2075 L HA -0.436 3.903 4.340 -0.002 0.000 0.208 2075 L C 1.851 178.720 176.870 -0.001 0.000 1.085 2075 L CA 2.548 57.420 54.840 0.053 0.000 0.755 2075 L CB -0.698 41.419 42.059 0.096 0.000 0.904 2075 L HN -0.433 7.833 8.230 0.240 0.108 0.435 2076 A N -0.784 122.060 122.820 0.040 0.000 1.972 2076 A HA -0.277 4.045 4.320 0.004 0.000 0.219 2076 A C 1.832 179.422 177.584 0.010 0.000 1.169 2076 A CA 2.918 54.971 52.037 0.026 0.000 0.635 2076 A CB -1.013 18.018 19.000 0.052 0.000 0.810 2076 A HN 0.129 8.146 8.150 0.078 0.181 0.446 2077 Y N -0.100 120.120 120.300 -0.133 0.000 2.293 2077 Y HA -0.322 4.159 4.550 -0.115 0.000 0.291 2077 Y C 1.680 177.441 175.900 -0.232 0.000 1.137 2077 Y CA 3.475 61.463 58.100 -0.186 0.000 1.202 2077 Y CB 0.209 38.515 38.460 -0.257 0.000 0.990 2077 Y HN -0.013 8.119 8.280 0.112 0.215 0.537 2078 M N -3.892 115.533 119.600 -0.292 0.000 2.319 2078 M HA -0.293 3.950 4.480 -0.395 0.000 0.265 2078 M C 1.128 177.305 176.300 -0.206 0.000 1.068 2078 M CA 1.091 56.214 55.300 -0.296 0.000 1.118 2078 M CB -1.226 31.243 32.600 -0.218 0.000 1.395 2078 M HN -0.548 7.497 8.290 -0.209 0.120 0.435 2079 E N -2.929 117.185 120.200 -0.143 0.000 2.072 2079 E HA -0.264 4.035 4.350 -0.085 0.000 0.191 2079 E C 2.632 179.157 176.600 -0.125 0.000 0.985 2079 E CA 2.091 58.431 56.400 -0.100 0.000 0.801 2079 E CB -0.218 29.448 29.700 -0.056 0.000 0.750 2079 E HN -0.512 7.668 8.360 -0.120 0.108 0.452 2080 D N -0.617 119.683 120.400 -0.166 0.000 2.117 2080 D HA -0.224 4.347 4.640 -0.115 0.000 0.197 2080 D C 0.479 176.638 176.300 -0.234 0.000 0.987 2080 D CA 2.058 55.949 54.000 -0.181 0.000 0.829 2080 D CB 0.716 41.397 40.800 -0.199 0.000 0.961 2080 D HN -0.207 7.885 8.370 -0.165 0.180 0.460 2081 R N 0.478 120.772 120.500 -0.344 0.000 2.402 2081 R HA -0.211 3.961 4.340 -0.279 0.000 0.331 2081 R C -1.071 175.123 176.300 -0.176 0.000 1.040 2081 R CA 0.720 56.639 56.100 -0.301 0.000 0.980 2081 R CB -0.559 29.514 30.300 -0.378 0.000 0.967 2081 R HN -0.380 7.555 8.270 -0.424 0.080 0.440 2082 R N 2.902 123.324 120.500 -0.131 0.000 2.912 2082 R HA 0.328 4.617 4.340 -0.086 0.000 0.262 2082 R C -0.455 175.803 176.300 -0.070 0.000 1.057 2082 R CA -0.994 55.053 56.100 -0.089 0.000 0.981 2082 R CB 1.411 31.666 30.300 -0.073 0.000 1.201 2082 R HN -0.149 8.041 8.270 -0.133 0.000 0.484 2083 K N -1.215 119.154 120.400 -0.052 0.000 2.450 2083 K HA 0.200 4.494 4.320 -0.042 0.000 0.206 2083 K C -0.454 176.127 176.600 -0.031 0.000 1.148 2083 K CA 0.067 56.330 56.287 -0.040 0.000 1.014 2083 K CB 1.540 34.019 32.500 -0.035 0.000 0.966 2083 K HN 0.331 8.552 8.250 -0.049 0.000 0.566 2084 Q N 0.232 120.013 119.800 -0.031 0.000 2.501 2084 Q HA 0.226 4.552 4.340 -0.022 0.000 0.288 2084 Q C -1.293 174.692 176.000 -0.025 0.000 1.051 2084 Q CA -0.691 55.097 55.803 -0.025 0.000 0.788 2084 Q CB 2.220 30.945 28.738 -0.020 0.000 1.469 2084 Q HN -0.506 7.743 8.270 -0.035 0.000 0.416 2085 K N 0.000 120.388 120.400 -0.021 0.000 2.780 2085 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 2085 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 2085 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 2085 K HN 0.000 8.239 8.250 -0.018 0.000 0.543