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 2kj1_1_C DATA FIRST_RESID 43 DATA SEQUENCE GPNKETINRE VSILRHSYQK EIQAKETMKE VLSDNMEVLS DHIVIEGLSA DATA SEQUENCE EEIIKMGETV L 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 43 G C 0.000 174.901 174.900 0.002 0.000 0.946 43 G CA 0.000 45.101 45.100 0.002 0.000 0.502 44 P HA 0.073 4.494 4.420 0.002 0.000 0.275 44 P C -1.450 175.851 177.300 0.002 0.000 1.276 44 P CA -0.360 62.741 63.100 0.002 0.000 0.782 44 P CB -0.101 31.600 31.700 0.001 0.000 0.851 45 N N 4.066 122.768 118.700 0.003 0.000 2.479 45 N HA 0.062 4.803 4.740 0.002 0.000 0.261 45 N C 0.187 175.699 175.510 0.003 0.000 0.979 45 N CA -1.089 51.963 53.050 0.003 0.000 0.930 45 N CB 2.270 40.759 38.487 0.003 0.000 1.172 45 N HN 0.048 8.430 8.380 0.003 0.000 0.499 46 K N 6.143 126.545 120.400 0.002 0.000 2.442 46 K HA -0.373 3.949 4.320 0.002 0.000 0.199 46 K C 1.219 177.821 176.600 0.003 0.000 1.044 46 K CA 2.619 58.908 56.287 0.002 0.000 0.941 46 K CB 0.218 32.719 32.500 0.001 0.000 0.759 46 K HN 0.709 8.960 8.250 0.002 0.000 0.472 47 E N -0.811 119.392 120.200 0.004 0.000 2.024 47 E HA -0.149 4.205 4.350 0.005 0.000 0.190 47 E C 1.631 178.235 176.600 0.007 0.000 0.974 47 E CA 3.146 59.550 56.400 0.005 0.000 0.810 47 E CB -0.288 29.415 29.700 0.005 0.000 0.775 47 E HN 0.452 9.216 8.360 0.004 -0.402 0.453 48 T N 3.033 117.591 114.554 0.006 0.000 2.751 48 T HA -0.406 3.949 4.350 0.008 0.000 0.268 48 T C 1.854 176.559 174.700 0.008 0.000 1.045 48 T CA 4.037 66.142 62.100 0.007 0.000 1.142 48 T CB -0.684 68.188 68.868 0.006 0.000 0.851 48 T HN -0.140 8.229 8.240 0.005 -0.126 0.474 49 I N 1.548 122.123 120.570 0.007 0.000 2.163 49 I HA -0.447 3.728 4.170 0.008 0.000 0.240 49 I C 1.228 177.351 176.117 0.010 0.000 1.081 49 I CA 3.878 65.183 61.300 0.008 0.000 1.353 49 I CB 0.067 38.070 38.000 0.005 0.000 1.054 49 I HN -0.395 7.790 8.210 0.006 0.028 0.407 50 N N -0.339 118.366 118.700 0.009 0.000 2.069 50 N HA -0.439 4.307 4.740 0.010 0.000 0.196 50 N C 2.510 178.031 175.510 0.018 0.000 1.024 50 N CA 3.785 56.842 53.050 0.012 0.000 0.869 50 N CB -0.409 38.083 38.487 0.009 0.000 1.035 50 N HN -0.594 7.725 8.380 0.007 0.066 0.434 51 R N -1.665 118.846 120.500 0.018 0.000 2.083 51 R HA -0.271 4.086 4.340 0.029 0.000 0.237 51 R C 2.553 178.870 176.300 0.027 0.000 1.137 51 R CA 2.712 58.827 56.100 0.024 0.000 0.951 51 R CB -0.633 29.679 30.300 0.019 0.000 0.851 51 R HN -0.461 7.823 8.270 0.014 -0.005 0.434 52 E N -0.255 119.958 120.200 0.021 0.000 1.998 52 E HA -0.267 4.096 4.350 0.022 0.000 0.196 52 E C 2.430 179.046 176.600 0.026 0.000 1.003 52 E CA 3.113 59.526 56.400 0.021 0.000 0.829 52 E CB -0.090 29.619 29.700 0.015 0.000 0.777 52 E HN -0.676 7.631 8.360 0.017 0.063 0.460 53 V N -1.398 118.528 119.914 0.020 0.000 2.546 53 V HA -0.520 3.610 4.120 0.017 0.000 0.254 53 V C 1.877 177.988 176.094 0.028 0.000 1.076 53 V CA 3.911 66.222 62.300 0.018 0.000 1.087 53 V CB -0.270 31.559 31.823 0.009 0.000 0.674 53 V HN 0.303 8.402 8.190 0.016 0.100 0.470 54 S N 0.565 116.285 115.700 0.034 0.000 2.327 54 S HA -0.254 4.238 4.470 0.036 0.000 0.213 54 S C 1.913 176.565 174.600 0.087 0.000 1.032 54 S CA 2.998 61.226 58.200 0.046 0.000 0.960 54 S CB 0.158 63.382 63.200 0.039 0.000 0.900 54 S HN 0.102 8.196 8.310 0.030 0.234 0.469 55 I N 3.234 123.859 120.570 0.090 0.000 2.953 55 I HA -0.276 4.020 4.170 0.210 0.000 0.271 55 I C 1.096 177.280 176.117 0.112 0.000 1.286 55 I CA 2.459 63.832 61.300 0.121 0.000 1.449 55 I CB -0.249 37.787 38.000 0.061 0.000 1.086 55 I HN 0.372 8.509 8.210 0.066 0.112 0.483 56 L N 0.787 122.063 121.223 0.088 0.000 1.971 56 L HA -0.350 4.036 4.340 0.076 0.000 0.208 56 L C 1.770 178.715 176.870 0.125 0.000 1.083 56 L CA 3.492 58.382 54.840 0.083 0.000 0.753 56 L CB -1.466 40.622 42.059 0.049 0.000 0.893 56 L HN -0.117 8.041 8.230 0.073 0.116 0.436 57 R N -2.978 117.579 120.500 0.096 0.000 2.185 57 R HA -0.473 3.908 4.340 0.069 0.000 0.247 57 R C 2.384 178.810 176.300 0.211 0.000 1.159 57 R CA 3.492 59.653 56.100 0.102 0.000 0.988 57 R CB -0.386 29.937 30.300 0.039 0.000 0.871 57 R HN -0.577 7.731 8.270 0.064 0.000 0.458 58 H N 0.031 119.147 119.070 0.076 0.000 2.268 58 H HA -0.212 4.387 4.556 0.072 0.000 0.304 58 H C 1.946 177.323 175.328 0.082 0.000 1.064 58 H CA 2.613 58.703 56.048 0.070 0.000 1.316 58 H CB 0.581 30.368 29.762 0.041 0.000 1.386 58 H HN -0.382 7.976 8.280 0.239 0.066 0.496 59 S N -0.802 114.983 115.700 0.142 0.000 2.400 59 S HA -0.460 3.957 4.470 -0.089 0.000 0.234 59 S C 1.711 176.368 174.600 0.096 0.000 1.049 59 S CA 3.130 61.347 58.200 0.027 0.000 1.039 59 S CB -0.347 62.869 63.200 0.027 0.000 0.856 59 S HN 0.208 8.485 8.310 0.147 0.121 0.465 60 Y N 2.382 122.714 120.300 0.055 0.000 2.060 60 Y HA -0.420 4.147 4.550 0.027 0.000 0.276 60 Y C 1.535 177.469 175.900 0.057 0.000 1.127 60 Y CA 3.440 61.567 58.100 0.044 0.000 1.104 60 Y CB -0.093 38.391 38.460 0.041 0.000 0.983 60 Y HN -0.216 8.223 8.280 0.300 0.021 0.483 61 Q N -3.288 116.655 119.800 0.238 0.000 2.344 61 Q HA -0.501 3.903 4.340 0.106 0.000 0.212 61 Q C 2.657 178.672 176.000 0.025 0.000 0.991 61 Q CA 3.178 59.059 55.803 0.131 0.000 0.897 61 Q CB -0.620 28.232 28.738 0.190 0.000 0.915 61 Q HN -0.459 8.047 8.270 0.393 0.000 0.438 62 K N 0.078 120.489 120.400 0.020 0.000 2.005 62 K HA -0.225 4.094 4.320 -0.003 0.000 0.206 62 K C 1.967 178.506 176.600 -0.103 0.000 1.044 62 K CA 2.283 58.552 56.287 -0.030 0.000 0.942 62 K CB -0.395 32.076 32.500 -0.049 0.000 0.727 62 K HN -0.485 7.624 8.250 0.063 0.179 0.439 63 E N -0.384 119.719 120.200 -0.161 0.000 2.086 63 E HA -0.450 3.821 4.350 -0.132 0.000 0.205 63 E C 2.626 179.092 176.600 -0.224 0.000 1.027 63 E CA 3.159 59.438 56.400 -0.202 0.000 0.830 63 E CB -0.163 29.370 29.700 -0.279 0.000 0.751 63 E HN -0.471 7.804 8.360 -0.142 0.000 0.456 64 I N -1.851 118.520 120.570 -0.333 0.000 2.361 64 I HA -0.461 3.592 4.170 -0.194 0.000 0.251 64 I C 1.250 177.299 176.117 -0.113 0.000 1.133 64 I CA 3.260 64.425 61.300 -0.226 0.000 1.413 64 I CB 0.134 37.989 38.000 -0.243 0.000 1.073 64 I HN -0.572 7.342 8.210 -0.494 0.000 0.424 65 Q N 0.359 120.104 119.800 -0.091 0.000 1.993 65 Q HA -0.345 3.976 4.340 -0.030 0.000 0.202 65 Q C 2.444 178.418 176.000 -0.043 0.000 0.984 65 Q CA 3.344 59.121 55.803 -0.043 0.000 0.837 65 Q CB -0.441 28.285 28.738 -0.019 0.000 0.902 65 Q HN -0.691 7.382 8.270 -0.113 0.130 0.423 66 A N -0.165 122.623 122.820 -0.052 0.000 1.997 66 A HA -0.321 3.980 4.320 -0.032 0.000 0.221 66 A C 1.633 179.192 177.584 -0.041 0.000 1.172 66 A CA 3.039 55.050 52.037 -0.043 0.000 0.645 66 A CB -0.835 18.135 19.000 -0.049 0.000 0.813 66 A HN 0.474 8.483 8.150 -0.063 0.103 0.454 67 K N -1.934 118.435 120.400 -0.053 0.000 2.147 67 K HA -0.336 3.962 4.320 -0.037 0.000 0.205 67 K C 1.923 178.506 176.600 -0.029 0.000 1.049 67 K CA 3.437 59.699 56.287 -0.043 0.000 0.936 67 K CB -0.187 32.282 32.500 -0.052 0.000 0.722 67 K HN -0.380 7.687 8.250 -0.071 0.140 0.446 68 E N -1.587 118.596 120.200 -0.028 0.000 2.051 68 E HA -0.321 4.020 4.350 -0.015 0.000 0.192 68 E C 2.581 179.172 176.600 -0.014 0.000 0.991 68 E CA 3.095 59.484 56.400 -0.017 0.000 0.799 68 E CB -0.171 29.520 29.700 -0.014 0.000 0.748 68 E HN 0.415 8.606 8.360 -0.035 0.147 0.449 69 T N 0.597 115.142 114.554 -0.016 0.000 2.777 69 T HA -0.249 4.260 4.350 -0.009 -0.165 0.266 69 T C 1.784 176.477 174.700 -0.013 0.000 1.040 69 T CA 3.097 65.190 62.100 -0.013 0.000 1.141 69 T CB -0.082 68.779 68.868 -0.013 0.000 0.868 69 T HN -0.544 7.609 8.240 -0.020 0.075 0.444 70 M N 2.873 122.463 119.600 -0.017 0.000 2.065 70 M HA -0.398 4.074 4.480 -0.014 0.000 0.259 70 M C 1.385 177.677 176.300 -0.013 0.000 1.071 70 M CA 3.373 58.664 55.300 -0.016 0.000 1.109 70 M CB -0.268 32.320 32.600 -0.019 0.000 1.313 70 M HN 0.383 8.489 8.290 -0.020 0.171 0.408 71 K N -2.135 118.257 120.400 -0.014 0.000 2.228 71 K HA -0.444 3.869 4.320 -0.011 0.000 0.205 71 K C 2.442 179.037 176.600 -0.010 0.000 1.045 71 K CA 3.284 59.564 56.287 -0.011 0.000 0.931 71 K CB -0.367 32.127 32.500 -0.011 0.000 0.727 71 K HN 0.105 8.237 8.250 -0.016 0.109 0.458 72 E N -0.587 119.608 120.200 -0.009 0.000 2.028 72 E HA -0.255 4.091 4.350 -0.006 0.000 0.190 72 E C 2.292 178.887 176.600 -0.007 0.000 0.984 72 E CA 2.877 59.273 56.400 -0.007 0.000 0.800 72 E CB 0.066 29.762 29.700 -0.006 0.000 0.758 72 E HN -0.766 7.427 8.360 -0.010 0.161 0.448 73 V N 0.668 120.578 119.914 -0.008 0.000 2.220 73 V HA -0.559 3.558 4.120 -0.005 0.000 0.250 73 V C 2.269 178.358 176.094 -0.009 0.000 1.056 73 V CA 4.556 66.852 62.300 -0.007 0.000 1.016 73 V CB -0.121 31.697 31.823 -0.007 0.000 0.639 73 V HN 0.070 8.187 8.190 -0.008 0.068 0.446 74 L N -2.194 119.022 121.223 -0.011 0.000 1.997 74 L HA -0.600 3.731 4.340 -0.015 0.000 0.216 74 L C 2.090 178.951 176.870 -0.016 0.000 1.074 74 L CA 3.519 58.351 54.840 -0.014 0.000 0.763 74 L CB -1.012 41.039 42.059 -0.013 0.000 0.890 74 L HN -0.485 7.739 8.230 -0.011 0.000 0.434 75 S N -1.328 114.364 115.700 -0.013 0.000 2.381 75 S HA -0.487 3.974 4.470 -0.015 0.000 0.230 75 S C 2.112 176.703 174.600 -0.016 0.000 1.052 75 S CA 3.972 62.164 58.200 -0.013 0.000 1.068 75 S CB -0.754 62.440 63.200 -0.009 0.000 0.918 75 S HN -0.417 7.886 8.310 -0.011 0.000 0.448 76 D N 1.128 121.522 120.400 -0.011 0.000 2.162 76 D HA -0.110 4.525 4.640 -0.008 0.000 0.203 76 D C 2.176 178.465 176.300 -0.019 0.000 0.967 76 D CA 2.794 56.789 54.000 -0.009 0.000 0.840 76 D CB -0.353 40.448 40.800 0.001 0.000 0.972 76 D HN -0.445 7.837 8.370 -0.009 0.082 0.482 77 N N 1.612 120.300 118.700 -0.020 0.000 2.069 77 N HA -0.307 4.420 4.740 -0.022 0.000 0.191 77 N C 2.264 177.741 175.510 -0.054 0.000 1.031 77 N CA 3.152 56.185 53.050 -0.028 0.000 0.852 77 N CB 0.150 38.625 38.487 -0.020 0.000 1.018 77 N HN 0.205 8.385 8.380 -0.015 0.191 0.423 78 M N -0.714 118.857 119.600 -0.048 0.000 2.084 78 M HA -0.445 3.996 4.480 -0.064 0.000 0.259 78 M C 2.306 178.549 176.300 -0.094 0.000 1.072 78 M CA 4.679 59.943 55.300 -0.061 0.000 1.107 78 M CB -0.351 32.224 32.600 -0.042 0.000 1.299 78 M HN 0.496 8.652 8.290 -0.035 0.112 0.413 79 E N -0.599 119.556 120.200 -0.075 0.000 2.136 79 E HA -0.356 3.947 4.350 -0.078 0.000 0.202 79 E C 2.656 179.143 176.600 -0.189 0.000 1.019 79 E CA 3.286 59.635 56.400 -0.086 0.000 0.819 79 E CB -0.748 28.930 29.700 -0.037 0.000 0.739 79 E HN -0.613 7.716 8.360 -0.051 0.000 0.458 80 V N -0.085 119.712 119.914 -0.195 0.000 2.231 80 V HA -0.518 3.387 4.120 -0.359 0.000 0.248 80 V C 1.663 177.199 176.094 -0.930 0.000 1.054 80 V CA 4.439 66.493 62.300 -0.410 0.000 1.015 80 V CB 0.017 31.788 31.823 -0.088 0.000 0.638 80 V HN 0.005 8.128 8.190 -0.108 0.003 0.444 81 L N -1.120 119.850 121.223 -0.421 0.000 1.988 81 L HA -0.398 3.761 4.340 -0.301 0.000 0.207 81 L C 1.415 178.123 176.870 -0.270 0.000 1.071 81 L CA 3.462 58.120 54.840 -0.304 0.000 0.744 81 L CB 0.139 42.119 42.059 -0.131 0.000 0.893 81 L HN -0.476 7.605 8.230 -0.249 0.000 0.433 82 S N -1.355 114.230 115.700 -0.191 0.000 2.420 82 S HA -0.400 4.023 4.470 -0.078 0.000 0.237 82 S C 1.439 175.974 174.600 -0.108 0.000 1.023 82 S CA 3.033 61.165 58.200 -0.113 0.000 0.991 82 S CB -0.229 62.924 63.200 -0.078 0.000 0.792 82 S HN 0.145 8.255 8.310 -0.172 0.098 0.488 83 D N 1.099 121.383 120.400 -0.192 0.000 2.216 83 D HA -0.076 4.573 4.640 0.014 0.000 0.208 83 D C 1.252 177.650 176.300 0.163 0.000 0.960 83 D CA 1.625 55.613 54.000 -0.020 0.000 0.861 83 D CB 0.397 41.228 40.800 0.053 0.000 0.985 83 D HN -0.108 7.829 8.370 -0.346 0.225 0.493 84 H N -2.797 116.272 119.070 -0.001 0.000 2.547 84 H HA 0.018 4.573 4.556 -0.001 0.000 0.266 84 H C 0.869 176.197 175.328 -0.001 0.000 0.988 84 H CA -1.411 54.636 56.048 -0.001 0.000 1.147 84 H CB -0.304 29.458 29.762 -0.001 0.000 1.365 84 H HN -0.407 7.446 8.280 -0.711 0.000 0.589 85 I N 1.783 122.390 120.570 0.063 0.000 3.209 85 I HA -0.388 3.800 4.170 0.029 0.000 0.288 85 I C -0.379 175.764 176.117 0.043 0.000 1.182 85 I CA 0.951 62.270 61.300 0.033 0.000 1.472 85 I CB -0.665 37.337 38.000 0.005 0.000 1.515 85 I HN -0.791 7.351 8.210 0.008 0.072 0.646 86 V N 7.732 127.674 119.914 0.047 0.000 2.963 86 V HA -0.052 4.090 4.120 0.036 0.000 0.306 86 V C -0.355 175.752 176.094 0.022 0.000 1.077 86 V CA 0.343 62.664 62.300 0.034 0.000 1.124 86 V CB 0.200 32.042 31.823 0.031 0.000 0.987 86 V HN -0.014 8.212 8.190 0.054 -0.004 0.487 87 I N -1.526 119.054 120.570 0.017 0.000 2.984 87 I HA 0.378 4.554 4.170 0.011 0.000 0.303 87 I C -1.134 174.988 176.117 0.009 0.000 1.381 87 I CA -1.402 59.905 61.300 0.012 0.000 0.988 87 I CB 2.602 40.608 38.000 0.011 0.000 1.307 87 I HN -0.278 7.943 8.210 0.018 0.000 0.460 88 E N 3.283 123.488 120.200 0.007 0.000 5.041 88 E HA -0.222 4.131 4.350 0.005 0.000 0.185 88 E C -0.911 175.693 176.600 0.005 0.000 1.775 88 E CA 0.133 56.537 56.400 0.006 0.000 1.128 88 E CB -0.178 29.525 29.700 0.005 0.000 1.025 88 E HN 0.375 8.739 8.360 0.007 0.000 0.332 89 G N 3.135 111.938 108.800 0.005 0.000 2.659 89 G HA2 -0.323 3.639 3.960 0.003 0.000 0.202 89 G HA3 -0.323 3.640 3.960 0.004 0.000 0.202 89 G C -1.904 172.998 174.900 0.005 0.000 1.186 89 G CA -0.465 44.638 45.100 0.004 0.000 0.783 89 G HN -0.004 8.289 8.290 0.004 0.000 0.521 90 L N 1.616 122.843 121.223 0.006 0.000 2.406 90 L HA 0.289 4.633 4.340 0.006 0.000 0.272 90 L C -2.448 174.427 176.870 0.008 0.000 0.980 90 L CA -0.183 54.661 54.840 0.007 0.000 0.831 90 L CB 3.005 45.069 42.059 0.008 0.000 1.253 90 L HN -0.372 7.804 8.230 0.007 0.058 0.406 91 S N 4.706 120.410 115.700 0.007 0.000 2.422 91 S HA 0.330 4.804 4.470 0.008 0.000 0.308 91 S C 0.566 175.171 174.600 0.008 0.000 1.097 91 S CA -1.973 56.231 58.200 0.007 0.000 1.099 91 S CB 1.216 64.419 63.200 0.005 0.000 0.976 91 S HN 0.303 8.617 8.310 0.006 0.000 0.471 92 A N 8.464 131.290 122.820 0.010 0.000 2.093 92 A HA -0.305 4.023 4.320 0.012 0.000 0.222 92 A C 1.707 179.295 177.584 0.007 0.000 1.162 92 A CA 2.825 54.867 52.037 0.010 0.000 0.655 92 A CB -0.366 18.640 19.000 0.010 0.000 0.805 92 A HN 1.066 9.222 8.150 0.011 0.000 0.461 93 E N -1.689 118.514 120.200 0.005 0.000 2.051 93 E HA -0.397 3.955 4.350 0.003 0.000 0.192 93 E C 2.302 178.904 176.600 0.004 0.000 0.991 93 E CA 3.114 59.516 56.400 0.004 0.000 0.799 93 E CB -0.233 29.469 29.700 0.003 0.000 0.748 93 E HN -0.443 7.871 8.360 0.005 0.049 0.449 94 E N -0.451 119.751 120.200 0.004 0.000 2.017 94 E HA -0.305 4.047 4.350 0.003 0.000 0.193 94 E C 2.634 179.237 176.600 0.004 0.000 0.997 94 E CA 2.915 59.317 56.400 0.004 0.000 0.804 94 E CB -0.133 29.570 29.700 0.004 0.000 0.757 94 E HN -0.311 7.964 8.360 0.005 0.087 0.448 95 I N -2.074 118.499 120.570 0.006 0.000 2.502 95 I HA -0.341 3.833 4.170 0.005 0.000 0.258 95 I C 2.463 178.584 176.117 0.006 0.000 1.172 95 I CA 1.927 63.231 61.300 0.006 0.000 1.430 95 I CB -1.511 36.494 38.000 0.009 0.000 1.086 95 I HN -0.595 7.619 8.210 0.006 0.000 0.440 96 I N -0.804 119.769 120.570 0.005 0.000 2.584 96 I HA -0.462 3.711 4.170 0.005 0.000 0.255 96 I C 1.221 177.340 176.117 0.003 0.000 1.145 96 I CA 3.209 64.511 61.300 0.004 0.000 1.462 96 I CB -0.271 37.731 38.000 0.004 0.000 1.102 96 I HN -0.094 7.943 8.210 0.005 0.176 0.433 97 K N 0.854 121.256 120.400 0.003 0.000 1.991 97 K HA -0.316 4.005 4.320 0.002 0.000 0.212 97 K C 2.990 179.592 176.600 0.002 0.000 1.049 97 K CA 3.081 59.369 56.287 0.002 0.000 0.932 97 K CB -0.189 32.312 32.500 0.002 0.000 0.717 97 K HN -0.312 7.824 8.250 0.003 0.116 0.441 98 M N -2.592 117.010 119.600 0.003 0.000 2.149 98 M HA -0.250 4.231 4.480 0.002 0.000 0.261 98 M C 2.305 178.606 176.300 0.003 0.000 1.064 98 M CA 3.811 59.112 55.300 0.003 0.000 1.102 98 M CB -0.078 32.524 32.600 0.003 0.000 1.369 98 M HN -0.519 7.773 8.290 0.003 0.000 0.408 99 G N -4.556 104.246 108.800 0.003 0.000 2.559 99 G HA2 -0.201 3.761 3.960 0.003 0.000 0.216 99 G HA3 -0.201 3.761 3.960 0.004 0.000 0.216 99 G C 0.194 175.095 174.900 0.002 0.000 1.126 99 G CA 1.011 46.113 45.100 0.003 0.000 0.778 99 G HN -0.430 7.777 8.290 0.004 0.085 0.543 100 E N -0.451 119.750 120.200 0.002 0.000 2.340 100 E HA -0.030 4.321 4.350 0.001 0.000 0.194 100 E C 1.776 178.377 176.600 0.001 0.000 0.996 100 E CA 1.061 57.462 56.400 0.001 0.000 0.869 100 E CB 0.489 30.190 29.700 0.001 0.000 0.835 100 E HN 0.021 8.162 8.360 0.002 0.220 0.493 101 T N 1.517 116.072 114.554 0.001 0.000 2.597 101 T HA -0.330 4.021 4.350 0.001 0.000 0.267 101 T C 1.001 175.701 174.700 0.001 0.000 1.053 101 T CA 3.652 65.753 62.100 0.001 0.000 1.165 101 T CB 0.290 69.159 68.868 0.001 0.000 0.863 101 T HN -0.380 7.746 8.240 0.002 0.115 0.427 102 V N -3.899 116.016 119.914 0.001 0.000 3.643 102 V HA 0.051 4.172 4.120 0.001 0.000 0.271 102 V C -1.286 174.808 176.094 0.001 0.000 1.698 102 V CA 0.275 62.575 62.300 0.001 0.000 1.113 102 V CB 1.245 33.069 31.823 0.001 0.000 0.930 102 V HN -0.355 7.836 8.190 0.001 0.000 0.395 103 L N 0.000 121.224 121.223 0.002 0.000 2.949 103 L HA 0.000 4.341 4.340 0.002 0.000 0.249 103 L CA 0.000 54.841 54.840 0.002 0.000 0.813 103 L CB 0.000 42.060 42.059 0.002 0.000 0.961 103 L HN 0.000 8.231 8.230 0.002 0.000 0.502